vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.01.18 16:50:46 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Kainite_222_500_D3 PREC = Accurate ENCUT = 500 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 11 VDW_S6 = 1.0 VDW_S8 = 0.722 VDW_SR = 1.217 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0017 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0030 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0224 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) POSCAR: Kainite_222_500_D3 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.691 0.000 0.419- 45 2.78 48 2.78 57 2.93 60 2.93 29 3.22 32 3.22 26 3.34 28 3.38 17 3.47 20 3.47 9 3.91 4 4.26 2 0.309 0.000 0.581- 47 2.78 46 2.78 58 2.93 59 2.93 30 3.22 31 3.22 25 3.34 27 3.38 19 3.47 18 3.47 9 3.91 3 4.26 3 0.193 0.000 0.939- 52 2.79 49 2.79 61 2.83 64 2.83 27 3.09 25 3.16 30 3.22 31 3.22 22 3.39 23 3.39 10 3.88 7 4.25 6 4.25 2 4.26 4 0.807 0.000 0.061- 50 2.79 51 2.79 62 2.83 63 2.83 28 3.09 26 3.16 32 3.22 29 3.22 21 3.39 24 3.39 10 3.88 8 4.25 5 4.25 1 4.26 5 0.888 0.613 0.848- 33 2.82 61 2.83 63 2.84 41 2.84 69 2.88 83 2.92 57 3.08 29 3.09 85 3.27 22 3.41 17 3.56 11 3.68 7 3.92 14 3.97 4 4.25 6 0.499 0.613 0.152- 34 2.82 62 2.83 64 2.84 42 2.84 70 2.88 84 2.92 58 3.08 30 3.09 86 3.27 21 3.41 18 3.56 12 3.68 8 3.92 13 3.97 3 4.25 7 0.112 0.387 0.152- 35 2.82 63 2.83 61 2.84 43 2.84 71 2.88 81 2.92 59 3.08 31 3.09 86 3.27 24 3.41 19 3.56 11 3.68 5 3.92 16 3.97 3 4.25 8 0.501 0.387 0.848- 36 2.82 64 2.83 62 2.84 44 2.84 72 2.88 82 2.92 60 3.08 32 3.09 85 3.27 23 3.41 20 3.56 12 3.68 6 3.92 15 3.97 4 4.25 9 0.500 0.000 0.500- 46 2.04 48 2.04 47 2.04 45 2.04 67 2.09 68 2.09 1 3.91 2 3.91 10 0.000 0.000 0.000- 49 2.04 51 2.04 50 2.04 52 2.04 65 2.16 66 2.16 3 3.88 4 3.88 11 0.000 0.500 0.500- 81 2.04 83 2.04 57 2.06 59 2.06 69 2.08 71 2.08 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.04 84 2.04 58 2.06 60 2.06 70 2.08 72 2.08 6 3.68 8 3.68 13 0.752 0.497 0.248- 34 2.02 37 2.04 42 2.07 53 2.08 73 2.11 78 2.13 6 3.97 14 0.751 0.497 0.752- 33 2.02 38 2.04 41 2.07 54 2.08 74 2.11 77 2.13 5 3.97 15 0.248 0.503 0.752- 36 2.02 39 2.04 44 2.07 55 2.08 75 2.11 80 2.13 8 3.97 16 0.249 0.503 0.248- 35 2.02 40 2.04 43 2.07 56 2.08 76 2.11 79 2.13 7 3.97 17 0.766 0.662 0.517- 37 1.47 41 1.47 45 1.47 57 1.48 1 3.47 5 3.56 18 0.572 0.662 0.483- 38 1.47 42 1.47 46 1.47 58 1.48 2 3.47 6 3.56 19 0.234 0.338 0.483- 39 1.47 43 1.47 47 1.47 59 1.48 2 3.47 7 3.56 20 0.428 0.338 0.517- 40 1.47 44 1.47 48 1.47 60 1.48 1 3.47 8 3.56 21 0.734 0.335 0.986- 62 1.46 34 1.48 50 1.48 54 1.48 4 3.39 6 3.41 22 0.931 0.335 0.014- 61 1.46 33 1.48 49 1.48 53 1.48 3 3.39 5 3.41 23 0.266 0.665 0.014- 64 1.46 36 1.48 52 1.48 56 1.48 3 3.39 8 3.41 24 0.069 0.665 0.986- 63 1.46 35 1.48 51 1.48 55 1.48 4 3.39 7 3.41 25 0.212 0.000 0.274- 3 3.16 2 3.34 26 0.788 0.000 0.726- 4 3.16 1 3.34 27 0.140 0.000 0.623- 3 3.09 2 3.38 28 0.860 0.000 0.377- 4 3.09 1 3.38 29 0.789 0.780 0.136- 5 3.09 4 3.22 1 3.22 30 0.431 0.780 0.864- 6 3.09 3 3.22 2 3.22 31 0.211 0.220 0.864- 7 3.09 3 3.22 2 3.22 32 0.569 0.220 0.136- 8 3.09 4 3.22 1 3.22 33 0.839 0.465 0.915- 22 1.48 14 2.02 5 2.82 34 0.696 0.465 0.085- 21 1.48 13 2.02 6 2.82 35 0.161 0.535 0.085- 24 1.48 16 2.02 7 2.82 36 0.304 0.535 0.915- 23 1.48 15 2.02 8 2.82 37 0.803 0.537 0.414- 17 1.47 13 2.04 38 0.660 0.537 0.586- 18 1.47 14 2.04 39 0.197 0.463 0.586- 19 1.47 15 2.04 40 0.340 0.463 0.414- 20 1.47 16 2.04 41 0.763 0.624 0.657- 17 1.47 14 2.07 5 2.84 42 0.613 0.624 0.343- 18 1.47 13 2.07 6 2.84 43 0.237 0.376 0.343- 19 1.47 16 2.07 7 2.84 44 0.387 0.376 0.657- 20 1.47 15 2.07 8 2.84 45 0.659 0.828 0.471- 17 1.47 9 2.04 1 2.78 46 0.512 0.828 0.529- 18 1.47 9 2.04 2 2.78 47 0.341 0.172 0.529- 19 1.47 9 2.04 2 2.78 48 0.488 0.172 0.471- 20 1.47 9 2.04 1 2.78 49 0.985 0.173 0.963- 22 1.48 10 2.04 3 2.79 50 0.842 0.173 0.037- 21 1.48 10 2.04 4 2.79 51 0.015 0.827 0.037- 24 1.48 10 2.04 4 2.79 52 0.158 0.827 0.963- 23 1.48 10 2.04 3 2.79 53 0.892 0.369 0.156- 22 1.48 13 2.08 54 0.739 0.369 0.844- 21 1.48 14 2.08 55 0.108 0.631 0.844- 24 1.48 15 2.08 56 0.261 0.631 0.156- 23 1.48 16 2.08 57 0.840 0.665 0.526- 17 1.48 11 2.06 1 2.93 5 3.08 58 0.495 0.665 0.474- 18 1.48 12 2.06 2 2.93 6 3.08 59 0.160 0.335 0.474- 19 1.48 11 2.06 2 2.93 7 3.08 60 0.505 0.335 0.526- 20 1.48 12 2.06 1 2.93 8 3.08 61 0.006 0.333 0.018- 22 1.46 5 2.83 3 2.83 7 2.84 62 0.660 0.333 0.982- 21 1.46 6 2.83 4 2.83 8 2.84 63 0.994 0.667 0.982- 24 1.46 7 2.83 4 2.83 5 2.84 64 0.340 0.667 0.018- 23 1.46 8 2.83 3 2.83 6 2.84 65 0.040 0.000 0.219- 87 1.00 89 1.00 10 2.16 66 0.960 0.000 0.781- 88 1.00 90 1.00 10 2.16 67 0.521 0.000 0.720- 93 1.00 91 1.00 9 2.09 68 0.479 0.000 0.280- 94 1.00 92 1.00 9 2.09 69 0.039 0.348 0.652- 99 1.00 95 1.00 11 2.08 5 2.88 70 0.614 0.348 0.348- 100 1.00 96 1.00 12 2.08 6 2.88 71 0.961 0.652 0.348- 101 1.00 97 1.00 11 2.08 7 2.88 72 0.386 0.652 0.652- 102 1.00 98 1.00 12 2.08 8 2.88 73 0.667 0.717 0.147- 103 1.00 107 1.00 13 2.11 74 0.616 0.717 0.853- 104 1.00 108 1.00 14 2.11 75 0.333 0.283 0.853- 105 1.00 109 1.00 15 2.11 76 0.384 0.283 0.147- 106 1.00 110 1.00 16 2.11 77 0.884 0.271 0.648- 111 1.00 115 1.00 14 2.13 78 0.845 0.271 0.352- 112 1.00 116 1.00 13 2.13 79 0.116 0.729 0.352- 113 1.00 117 1.00 16 2.13 80 0.155 0.729 0.648- 114 1.00 118 1.00 15 2.13 81 0.011 0.372 0.343- 123 1.00 119 1.00 11 2.04 7 2.92 82 0.617 0.372 0.657- 124 1.00 120 1.00 12 2.04 8 2.92 83 0.989 0.628 0.657- 125 1.00 121 1.00 11 2.04 5 2.92 84 0.383 0.628 0.343- 126 1.00 122 1.00 12 2.04 6 2.92 85 0.647 0.000 0.842- 129 1.00 127 1.00 5 3.27 8 3.27 86 0.353 0.000 0.158- 130 1.00 128 1.00 6 3.27 7 3.27 87 0.091 0.000 0.231- 65 1.00 88 0.909 0.000 0.769- 66 1.00 89 0.014 0.000 0.305- 65 1.00 90 0.986 0.000 0.695- 66 1.00 91 0.571 0.000 0.753- 67 1.00 92 0.429 0.000 0.247- 68 1.00 93 0.500 0.000 0.812- 67 1.00 94 0.500 0.000 0.188- 68 1.00 95 0.097 0.300 0.724- 69 1.00 96 0.603 0.300 0.276- 70 1.00 97 0.903 0.700 0.276- 71 1.00 98 0.397 0.700 0.724- 72 1.00 99 0.057 0.250 0.634- 69 1.00 100 0.693 0.250 0.366- 70 1.00 101 0.943 0.750 0.366- 71 1.00 102 0.307 0.750 0.634- 72 1.00 103 0.711 0.730 0.140- 73 1.00 104 0.559 0.730 0.860- 74 1.00 105 0.289 0.270 0.860- 75 1.00 106 0.441 0.270 0.140- 76 1.00 107 0.600 0.808 0.198- 73 1.00 108 0.592 0.808 0.802- 74 1.00 109 0.400 0.192 0.802- 75 1.00 110 0.408 0.192 0.198- 76 1.00 111 0.958 0.214 0.651- 77 1.00 112 0.829 0.214 0.349- 78 1.00 113 0.042 0.786 0.349- 79 1.00 114 0.171 0.786 0.651- 80 1.00 115 0.898 0.188 0.695- 77 1.00 116 0.914 0.188 0.305- 78 1.00 117 0.102 0.812 0.305- 79 1.00 118 0.086 0.812 0.695- 80 1.00 119 0.075 0.251 0.327- 81 1.00 120 0.674 0.251 0.673- 82 1.00 121 0.925 0.749 0.673- 83 1.00 122 0.326 0.749 0.327- 84 1.00 123 0.948 0.410 0.293- 81 1.00 124 0.642 0.410 0.707- 82 1.00 125 0.052 0.590 0.707- 83 1.00 126 0.358 0.590 0.293- 84 1.00 127 0.692 0.000 0.801- 85 1.00 128 0.308 0.000 0.199- 86 1.00 129 0.649 0.000 0.947- 85 1.00 130 0.351 0.000 0.053- 86 1.00 LATTYP: Found a base centered monoclinic cell. ALAT = 19.6742000000 B/A-ratio = 0.8225188318 C/A-ratio = 0.4824287643 COS(beta) = -0.0850691279 Lattice vectors: A1 = ( 9.8371000000, -8.0912000000, 0.0000000000) A2 = ( 9.8371000000, 8.0912000000, 0.0000000000) A3 = ( -0.8074251200, 0.0000000000, 9.4569941600) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1505.4389 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 position of ions in fractional coordinates (direct lattice) 0.691460000 0.000000000 0.419400000 0.308540000 0.000000000 0.580600000 0.192740000 0.000000000 0.939440000 0.807260000 0.000000000 0.060560000 0.888260000 0.612660000 0.847730000 0.499080000 0.612660000 0.152270000 0.111740000 0.387340000 0.152270000 0.500920000 0.387340000 0.847730000 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751640000 0.497000000 0.248220000 0.751360000 0.497000000 0.751780000 0.248360000 0.503000000 0.751780000 0.248640000 0.503000000 0.248220000 0.765900000 0.662460000 0.516960000 0.571640000 0.662460000 0.483040000 0.234100000 0.337540000 0.483040000 0.428360000 0.337540000 0.516960000 0.733990000 0.335000000 0.986470000 0.931010000 0.335000000 0.013530000 0.266010000 0.665000000 0.013530000 0.068990000 0.665000000 0.986470000 0.212370000 0.000000000 0.273540000 0.787630000 0.000000000 0.726460000 0.139660000 0.000000000 0.623040000 0.860340000 0.000000000 0.376960000 0.789240000 0.779560000 0.135600000 0.431200000 0.779560000 0.864400000 0.210760000 0.220440000 0.864400000 0.568800000 0.220440000 0.135600000 0.838750000 0.465340000 0.915390000 0.695910000 0.465340000 0.084610000 0.161250000 0.534660000 0.084610000 0.304090000 0.534660000 0.915390000 0.802800000 0.536940000 0.414190000 0.660260000 0.536940000 0.585810000 0.197200000 0.463060000 0.585810000 0.339740000 0.463060000 0.414190000 0.763030000 0.624260000 0.657470000 0.612710000 0.624260000 0.342530000 0.236970000 0.375740000 0.342530000 0.387290000 0.375740000 0.657470000 0.659410000 0.828200000 0.471410000 0.512390000 0.828200000 0.528590000 0.340590000 0.171800000 0.528590000 0.487610000 0.171800000 0.471410000 0.985270000 0.172720000 0.963080000 0.842010000 0.172720000 0.036920000 0.014730000 0.827280000 0.036920000 0.157990000 0.827280000 0.963080000 0.892230000 0.368580000 0.156360000 0.739190000 0.368580000 0.843640000 0.107770000 0.631420000 0.843640000 0.260810000 0.631420000 0.156360000 0.839970000 0.665220000 0.526210000 0.494810000 0.665220000 0.473790000 0.160030000 0.334780000 0.473790000 0.505190000 0.334780000 0.526210000 0.006410000 0.333200000 0.017790000 0.660390000 0.333200000 0.982210000 0.993590000 0.666800000 0.982210000 0.339610000 0.666800000 0.017790000 0.040070000 0.000000000 0.219130000 0.959930000 0.000000000 0.780870000 0.520950000 0.000000000 0.719990000 0.479050000 0.000000000 0.280010000 0.038650000 0.347820000 0.651940000 0.613530000 0.347820000 0.348060000 0.961350000 0.652180000 0.348060000 0.386470000 0.652180000 0.651940000 0.667320000 0.716940000 0.146570000 0.615740000 0.716940000 0.853430000 0.332680000 0.283060000 0.853430000 0.384260000 0.283060000 0.146570000 0.884290000 0.270980000 0.648430000 0.844730000 0.270980000 0.351570000 0.115710000 0.729020000 0.351570000 0.155270000 0.729020000 0.648430000 0.010660000 0.371980000 0.342530000 0.617360000 0.371980000 0.657470000 0.989340000 0.628020000 0.657470000 0.382640000 0.628020000 0.342530000 0.646900000 0.000000000 0.842000000 0.353100000 0.000000000 0.158000000 0.091000000 0.000000000 0.231000000 0.909000000 0.000000000 0.769000000 0.014000000 0.000000000 0.305000000 0.986000000 0.000000000 0.695000000 0.570600000 0.000000000 0.753000000 0.429400000 0.000000000 0.247000000 0.500000000 0.000000000 0.812000000 0.500000000 0.000000000 0.188000000 0.096900000 0.300000000 0.724000000 0.603100000 0.300000000 0.276000000 0.903100000 0.700000000 0.276000000 0.396900000 0.700000000 0.724000000 0.057400000 0.249800000 0.634000000 0.692800000 0.249800000 0.366000000 0.942600000 0.750200000 0.366000000 0.307200000 0.750200000 0.634000000 0.710800000 0.730000000 0.140000000 0.559200000 0.730000000 0.860000000 0.289200000 0.270000000 0.860000000 0.440800000 0.270000000 0.140000000 0.600100000 0.807800000 0.198000000 0.592100000 0.807800000 0.802000000 0.399900000 0.192200000 0.802000000 0.407900000 0.192200000 0.198000000 0.957800000 0.213600000 0.651000000 0.828600000 0.213600000 0.349000000 0.042200000 0.786400000 0.349000000 0.171400000 0.786400000 0.651000000 0.897700000 0.187800000 0.695000000 0.914500000 0.187800000 0.305000000 0.102300000 0.812200000 0.305000000 0.085500000 0.812200000 0.695000000 0.075200000 0.250800000 0.327000000 0.674000000 0.250800000 0.673000000 0.924800000 0.749200000 0.673000000 0.326000000 0.749200000 0.327000000 0.947800000 0.410000000 0.293000000 0.642200000 0.410000000 0.707000000 0.052200000 0.590000000 0.707000000 0.357800000 0.590000000 0.293000000 0.692100000 0.000000000 0.801000000 0.307900000 0.000000000 0.199000000 0.649000000 0.000000000 0.947300000 0.351000000 0.000000000 0.052700000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025413994 -0.030897765 0.002169812 0.500000000 -0.000000000 0.000000000 0.000000000 0.061795531 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.052870922 0.000000000 0.000000000 0.500000000 Length of vectors 0.040065585 0.061795531 0.052870922 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025414 -0.030898 0.002170 2.000000 0.000000 0.061796 0.000000 1.000000 0.000000 0.000000 0.052871 1.000000 0.025414 -0.030898 0.055041 2.000000 0.000000 0.061796 0.052871 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 967680 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 30115 dimension x,y,z NGX = 144 NGY = 96 NGZ = 70 dimension x,y,z NGXF= 288 NGYF= 192 NGZF= 140 support grid NGXF= 288 NGYF= 192 NGZF= 140 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 12.17, 12.53, 12.26 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.34, 25.06, 24.52 a.u. SYSTEM = Kainite_222_500_D3 POSCAR = Kainite_222_500_D3 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 35.87 23.22 17.31*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.885E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.177379 2.224925 18.860701 1.386222 Thomas-Fermi vector in A = 2.313727 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1505.44 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02541399 -0.03089777 0.00216981 0.250 0.00000000 0.06179553 0.00000000 0.125 0.00000000 0.00000000 0.05287092 0.125 0.02541399 -0.03089777 0.05504073 0.250 0.00000000 0.06179553 0.05287092 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69146000 0.00000000 0.41940000 0.30854000 0.00000000 0.58060000 0.19274000 0.00000000 0.93944000 0.80726000 0.00000000 0.06056000 0.88826000 0.61266000 0.84773000 0.49908000 0.61266000 0.15227000 0.11174000 0.38734000 0.15227000 0.50092000 0.38734000 0.84773000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75164000 0.49700000 0.24822000 0.75136000 0.49700000 0.75178000 0.24836000 0.50300000 0.75178000 0.24864000 0.50300000 0.24822000 0.76590000 0.66246000 0.51696000 0.57164000 0.66246000 0.48304000 0.23410000 0.33754000 0.48304000 0.42836000 0.33754000 0.51696000 0.73399000 0.33500000 0.98647000 0.93101000 0.33500000 0.01353000 0.26601000 0.66500000 0.01353000 0.06899000 0.66500000 0.98647000 0.21237000 0.00000000 0.27354000 0.78763000 0.00000000 0.72646000 0.13966000 0.00000000 0.62304000 0.86034000 0.00000000 0.37696000 0.78924000 0.77956000 0.13560000 0.43120000 0.77956000 0.86440000 0.21076000 0.22044000 0.86440000 0.56880000 0.22044000 0.13560000 0.83875000 0.46534000 0.91539000 0.69591000 0.46534000 0.08461000 0.16125000 0.53466000 0.08461000 0.30409000 0.53466000 0.91539000 0.80280000 0.53694000 0.41419000 0.66026000 0.53694000 0.58581000 0.19720000 0.46306000 0.58581000 0.33974000 0.46306000 0.41419000 0.76303000 0.62426000 0.65747000 0.61271000 0.62426000 0.34253000 0.23697000 0.37574000 0.34253000 0.38729000 0.37574000 0.65747000 0.65941000 0.82820000 0.47141000 0.51239000 0.82820000 0.52859000 0.34059000 0.17180000 0.52859000 0.48761000 0.17180000 0.47141000 0.98527000 0.17272000 0.96308000 0.84201000 0.17272000 0.03692000 0.01473000 0.82728000 0.03692000 0.15799000 0.82728000 0.96308000 0.89223000 0.36858000 0.15636000 0.73919000 0.36858000 0.84364000 0.10777000 0.63142000 0.84364000 0.26081000 0.63142000 0.15636000 0.83997000 0.66522000 0.52621000 0.49481000 0.66522000 0.47379000 0.16003000 0.33478000 0.47379000 0.50519000 0.33478000 0.52621000 0.00641000 0.33320000 0.01779000 0.66039000 0.33320000 0.98221000 0.99359000 0.66680000 0.98221000 0.33961000 0.66680000 0.01779000 0.04007000 0.00000000 0.21913000 0.95993000 0.00000000 0.78087000 0.52095000 0.00000000 0.71999000 0.47905000 0.00000000 0.28001000 0.03865000 0.34782000 0.65194000 0.61353000 0.34782000 0.34806000 0.96135000 0.65218000 0.34806000 0.38647000 0.65218000 0.65194000 0.66732000 0.71694000 0.14657000 0.61574000 0.71694000 0.85343000 0.33268000 0.28306000 0.85343000 0.38426000 0.28306000 0.14657000 0.88429000 0.27098000 0.64843000 0.84473000 0.27098000 0.35157000 0.11571000 0.72902000 0.35157000 0.15527000 0.72902000 0.64843000 0.01066000 0.37198000 0.34253000 0.61736000 0.37198000 0.65747000 0.98934000 0.62802000 0.65747000 0.38264000 0.62802000 0.34253000 0.64690000 0.00000000 0.84200000 0.35310000 0.00000000 0.15800000 0.09100000 0.00000000 0.23100000 0.90900000 0.00000000 0.76900000 0.01400000 0.00000000 0.30500000 0.98600000 0.00000000 0.69500000 0.57060000 0.00000000 0.75300000 0.42940000 0.00000000 0.24700000 0.50000000 0.00000000 0.81200000 0.50000000 0.00000000 0.18800000 0.09690000 0.30000000 0.72400000 0.60310000 0.30000000 0.27600000 0.90310000 0.70000000 0.27600000 0.39690000 0.70000000 0.72400000 0.05740000 0.24980000 0.63400000 0.69280000 0.24980000 0.36600000 0.94260000 0.75020000 0.36600000 0.30720000 0.75020000 0.63400000 0.71080000 0.73000000 0.14000000 0.55920000 0.73000000 0.86000000 0.28920000 0.27000000 0.86000000 0.44080000 0.27000000 0.14000000 0.60010000 0.80780000 0.19800000 0.59210000 0.80780000 0.80200000 0.39990000 0.19220000 0.80200000 0.40790000 0.19220000 0.19800000 0.95780000 0.21360000 0.65100000 0.82860000 0.21360000 0.34900000 0.04220000 0.78640000 0.34900000 0.17140000 0.78640000 0.65100000 0.89770000 0.18780000 0.69500000 0.91450000 0.18780000 0.30500000 0.10230000 0.81220000 0.30500000 0.08550000 0.81220000 0.69500000 0.07520000 0.25080000 0.32700000 0.67400000 0.25080000 0.67300000 0.92480000 0.74920000 0.67300000 0.32600000 0.74920000 0.32700000 0.94780000 0.41000000 0.29300000 0.64220000 0.41000000 0.70700000 0.05220000 0.59000000 0.70700000 0.35780000 0.59000000 0.29300000 0.69210000 0.00000000 0.80100000 0.30790000 0.00000000 0.19900000 0.64900000 0.00000000 0.94730000 0.35100000 0.00000000 0.05270000 position of ions in cartesian coordinates (Angst): 13.26528824 0.00000000 3.96626335 5.60148664 0.00000000 5.49073081 3.03347785 0.00000000 8.88427859 15.83329703 0.00000000 0.57271557 22.81812408 4.95715459 8.01697766 15.72285080 4.95715459 1.44001650 5.88575080 3.13404541 1.44001650 12.98102408 3.13404541 8.01697766 9.43338744 0.00000000 4.72849708 0.00000000 0.00000000 0.00000000 4.51483744 4.04560000 4.72849708 14.35193744 4.04560000 4.72849708 19.47653532 4.02132640 2.34741509 19.06443956 4.02132640 7.10957907 9.22733956 4.06987360 7.10957907 9.63943532 4.06987360 2.34741509 21.16774856 5.36009635 4.88888770 17.37322632 5.36009635 4.56810646 7.53612632 2.73110365 4.56810646 11.33064856 2.73110365 4.88888770 16.93959390 2.71055200 9.32904103 21.60138098 2.71055200 0.12795313 11.76428098 5.38064800 0.12795313 7.10249390 5.38064800 9.32904103 3.95734679 0.00000000 2.58686618 14.90942809 0.00000000 6.87012798 2.24464063 0.00000000 5.89208564 16.62213425 0.00000000 3.56490852 23.08678844 6.30757587 1.28236841 15.45418644 6.30757587 8.17462575 5.61708644 1.78362413 8.17462575 13.24968844 1.78362413 1.28236841 20.34022248 3.76515901 8.65683788 18.20075240 3.76515901 0.80015628 8.36365240 4.32604099 0.80015628 10.50312248 4.32604099 8.65683788 20.74195282 4.34448893 3.91699241 17.79902206 4.34448893 5.54000175 7.96192206 3.74671107 5.54000175 10.90485282 3.74671107 3.91699241 20.62205508 5.05101251 6.21768995 17.91891980 5.05101251 3.23930421 8.08181980 3.04018749 3.23930421 10.78495508 3.04018749 6.21768995 20.73982217 6.70113184 4.45812162 17.80115271 6.70113184 4.99887254 7.96405271 1.39006816 4.99887254 10.90272217 1.39006816 4.45812162 20.30584796 1.39751206 9.10784194 18.23512692 1.39751206 0.34915222 8.39802692 6.69368794 0.34915222 10.46874796 6.69368794 9.10784194 21.05342079 2.98225450 1.47869561 17.48755409 2.98225450 7.97829855 7.65045409 5.10894550 7.97829855 11.21632079 5.10894550 1.47869561 22.64469826 5.38242806 4.97636490 15.89627662 5.38242806 4.48062926 6.05917662 2.70877194 4.48062926 12.80759826 2.70877194 4.97636490 3.38946925 2.69598784 0.16823993 15.47730563 2.69598784 9.28875423 25.31440563 5.39521216 9.28875423 13.22656925 5.39521216 0.16823993 0.61141413 0.00000000 2.07231113 18.25536075 0.00000000 7.38468303 9.66793648 0.00000000 6.80894123 9.19883840 0.00000000 2.64805293 3.65555522 2.81428118 6.16539277 15.21121966 2.81428118 3.29160139 25.04831966 5.27691882 3.29160139 13.49265522 5.27691882 6.16539277 20.06325332 5.80090493 1.38611163 18.47772156 5.80090493 8.07088253 8.64062156 2.29029507 8.07088253 10.22615332 2.29029507 1.38611163 19.53979701 2.19255338 6.13219872 19.00117787 2.19255338 3.32479544 9.16407787 5.89864662 3.32479544 9.70269701 5.89864662 6.13219872 3.59236410 3.00976458 3.23930421 15.27441078 3.00976458 6.21768995 25.11151078 5.08143542 6.21768995 13.42946410 5.08143542 3.23930421 12.04738803 0.00000000 7.96278908 6.81938685 0.00000000 1.49420508 1.60383700 0.00000000 2.18456565 17.26293788 0.00000000 7.27242851 0.02917414 0.00000000 2.88438322 18.83760074 0.00000000 6.57261094 10.61810740 0.00000000 7.12111660 8.24866748 0.00000000 2.33587756 9.18147080 0.00000000 7.67907926 9.68530408 0.00000000 1.77791490 4.27298419 2.42736000 6.84686377 14.59379069 2.42736000 2.61013039 24.43089069 5.66384000 2.61013039 14.11008419 5.66384000 6.84686377 3.07469913 2.02118176 5.99573430 15.79207575 2.02118176 3.46125986 25.62917575 6.07001824 3.46125986 12.91179913 6.07001824 5.99573430 21.05246484 5.90657600 1.32397918 17.48851004 5.90657600 8.13301498 7.65141004 2.18462400 8.13301498 11.21536484 2.18462400 1.32397918 19.59302663 6.53607136 1.87248484 18.94794825 6.53607136 7.58450932 9.11084825 1.55512864 7.58450932 9.75592663 1.55512864 1.87248484 20.41951957 1.72828032 6.15650320 18.12145531 1.72828032 3.30049096 8.28435531 6.36291968 3.30049096 10.58241957 6.36291968 6.15650320 18.94777626 1.51952736 6.57261094 19.59319862 1.51952736 2.88438322 9.75609862 6.57167264 2.88438322 9.11067626 6.57167264 6.57261094 3.68261651 2.02927296 3.09243709 15.18415837 2.02927296 6.36455707 25.02125837 6.06192704 6.36455707 13.51971651 6.06192704 3.09243709 22.44384220 3.31739200 2.77089929 16.09713268 3.31739200 6.68609487 6.26003268 4.77380800 6.68609487 12.60674220 4.77380800 2.77089929 12.96976630 0.00000000 7.57505232 5.89700858 0.00000000 1.88194184 12.00368198 0.00000000 8.95861057 6.86309290 0.00000000 0.49838359 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38215 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38226 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 38308 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 38214 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 38178 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 38192 maximum and minimum number of plane-waves per node : 38308 38178 maximum number of plane-waves: 38308 maximum index in each direction: IXMAX= 35 IYMAX= 23 IZMAX= 17 IXMIN= -36 IYMIN= -23 IZMIN= -17 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 144 NGY is ok and might be reduce to 96 NGZ is ok and might be reduce to 70 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 368559. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 223268. kBytes fftplans : 12241. kBytes grid : 60466. kBytes one-center: 1054. kBytes wavefun : 41530. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 71 NGY = 47 NGZ = 35 (NGX =288 NGY =192 NGZ =140) gives a total of 116795 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1035 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.155 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4073734E+04 (-0.2799849E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02333455 eigenvalues EBANDS = -1064.76970860 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4073.73435323 eV energy without entropy = 4073.75768778 energy(sigma->0) = 4073.74602051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4472751E+04 (-0.4376343E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5537.54368676 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.01629038 eV energy without entropy = -399.01629038 energy(sigma->0) = -399.01629038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3448882E+03 (-0.3435005E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5882.43190957 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -743.90451318 eV energy without entropy = -743.90451318 energy(sigma->0) = -743.90451318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.7089985E+01 (-0.7071642E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5889.52189457 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.99449818 eV energy without entropy = -750.99449818 energy(sigma->0) = -750.99449818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.4300263E+00 (-0.4299000E+00) number of electron 559.9999957 magnetization augmentation part 42.7173511 magnetization Broyden mixing: rms(total) = 0.13270E+02 rms(broyden)= 0.13269E+02 rms(prec ) = 0.13773E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5889.95192090 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.42452451 eV energy without entropy = -751.42452451 energy(sigma->0) = -751.42452451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7803013E+02 (-0.3256828E+02) number of electron 559.9999966 magnetization augmentation part 35.4343899 magnetization Broyden mixing: rms(total) = 0.76623E+01 rms(broyden)= 0.76618E+01 rms(prec ) = 0.77069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7223 1.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13882.92808290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.15761483 PAW double counting = 41980.73897518 -41621.36639447 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4999.20727370 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.39439034 eV energy without entropy = -673.39439034 energy(sigma->0) = -673.39439034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1651906E+00 (-0.2156960E+01) number of electron 559.9999966 magnetization augmentation part 35.0472134 magnetization Broyden mixing: rms(total) = 0.12571E+01 rms(broyden)= 0.12570E+01 rms(prec ) = 0.13106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 1.1395 1.6766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14054.85202702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.56322679 PAW double counting = 61868.22180151 -61511.45756518 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4837.24578775 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.55958093 eV energy without entropy = -673.55958093 energy(sigma->0) = -673.55958093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1561402E+00 (-0.1268140E+00) number of electron 559.9999965 magnetization augmentation part 35.3043206 magnetization Broyden mixing: rms(total) = 0.40098E+00 rms(broyden)= 0.40097E+00 rms(prec ) = 0.44601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 1.0723 2.0593 1.4941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.53575944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.42765934 PAW double counting = 64978.98819961 -64623.08489819 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4825.40941280 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.40344075 eV energy without entropy = -673.40344075 energy(sigma->0) = -673.40344075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3977896E-03 (-0.2397087E-01) number of electron 559.9999965 magnetization augmentation part 35.2522029 magnetization Broyden mixing: rms(total) = 0.10624E+00 rms(broyden)= 0.10624E+00 rms(prec ) = 0.12955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 2.3855 1.6481 1.0969 1.0969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.00291423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.38849567 PAW double counting = 66536.53627850 -66181.75728800 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4784.77918121 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.40383854 eV energy without entropy = -673.40383854 energy(sigma->0) = -673.40383854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7729598E-02 (-0.5823804E-02) number of electron 559.9999965 magnetization augmentation part 35.2257470 magnetization Broyden mixing: rms(total) = 0.53719E-01 rms(broyden)= 0.53716E-01 rms(prec ) = 0.64412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5216 2.3165 2.0099 1.1956 1.1956 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.50779160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.12883440 PAW double counting = 66852.01906863 -66497.33509225 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.92735803 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41156814 eV energy without entropy = -673.41156814 energy(sigma->0) = -673.41156814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2590121E-02 (-0.1192397E-02) number of electron 559.9999965 magnetization augmentation part 35.2352404 magnetization Broyden mixing: rms(total) = 0.25766E-01 rms(broyden)= 0.25764E-01 rms(prec ) = 0.33897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5666 2.5679 2.2195 1.4248 1.0470 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14122.67109262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.19766495 PAW double counting = 66790.52981534 -66435.71931466 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4771.96200200 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41415826 eV energy without entropy = -673.41415826 energy(sigma->0) = -673.41415826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2659313E-03 (-0.4194277E-03) number of electron 559.9999965 magnetization augmentation part 35.2326243 magnetization Broyden mixing: rms(total) = 0.84008E-02 rms(broyden)= 0.83979E-02 rms(prec ) = 0.13499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 2.7680 2.4677 1.5596 1.1333 0.9983 1.0300 1.0300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.00033428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.34961169 PAW double counting = 66776.56025360 -66421.70847751 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.82624843 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41442419 eV energy without entropy = -673.41442419 energy(sigma->0) = -673.41442419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2232152E-04 (-0.1491677E-03) number of electron 559.9999965 magnetization augmentation part 35.2351237 magnetization Broyden mixing: rms(total) = 0.57494E-02 rms(broyden)= 0.57483E-02 rms(prec ) = 0.73959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6195 3.1391 2.3598 1.9086 0.9783 1.2275 1.2275 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.88634050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.35990432 PAW double counting = 66761.14651695 -66406.26097422 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.98432378 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41444651 eV energy without entropy = -673.41444651 energy(sigma->0) = -673.41444651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1559825E-04 (-0.5588345E-04) number of electron 559.9999965 magnetization augmentation part 35.2344491 magnetization Broyden mixing: rms(total) = 0.32737E-02 rms(broyden)= 0.32727E-02 rms(prec ) = 0.38940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6100 3.4071 2.4205 1.9080 1.4478 0.9443 1.1308 1.1308 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.46974465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.37565432 PAW double counting = 66770.08086576 -66415.20697600 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.40503227 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41446211 eV energy without entropy = -673.41446211 energy(sigma->0) = -673.41446211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.5404836E-05 (-0.8627260E-05) number of electron 559.9999965 magnetization augmentation part 35.2344491 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.50781465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.37184018 PAW double counting = 66764.57457549 -66409.70491455 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.35891390 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41445670 eV energy without entropy = -673.41445670 energy(sigma->0) = -673.41445670 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2611 2 -35.2611 3 -34.9177 4 -34.9177 5 -34.8517 6 -34.8517 7 -34.8517 8 -34.8517 9 -39.3464 10 -39.2597 11 -38.7627 12 -38.7627 13 -38.6756 14 -38.6756 15 -38.6756 16 -38.6756 17 -94.7956 18 -94.7956 19 -94.7956 20 -94.7956 21 -94.5496 22 -94.5496 23 -94.5496 24 -94.5496 25 -93.8978 26 -93.8978 27 -93.6508 28 -93.6508 29 -93.2038 30 -93.2038 31 -93.2038 32 -93.2038 33 -74.0392 34 -74.0392 35 -74.0392 36 -74.0392 37 -74.1935 38 -74.1935 39 -74.1935 40 -74.1935 41 -74.3487 42 -74.3487 43 -74.3487 44 -74.3487 45 -74.4944 46 -74.4944 47 -74.4944 48 -74.4944 49 -74.3184 50 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 11 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7220 VDW_SR = 1.2170 rs18 = 1.0000 alpha6 = 14.0000 alpha8 = 16.0000 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -12.45479 E6 (eV) : -5.9296 E8 (eV) : -6.5252 % E8 : 52.39 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1146.99628 1146.99628 1146.99628 Ewald -5272.54292 -7640.24158 -8003.54049 0.00000 0.00000 102.73255 Hartree 5714.38852 4155.49566 4257.58366 0.00001 -0.00003 122.28919 E(xc) -2509.17137 -2512.91391 -2515.65226 0.00009 0.00002 0.13291 Local -8616.11884 -4899.77362 -4733.05737 0.00116 0.00006 -231.70846 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0.222E-09 -.236E-12 0.157E-12 0.156E-12 -.355E-14 -.888E-15 -.142E-13 0.452E-12 0.960E-12 -.417E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26529 0.00000 3.96626 0.019223 -0.000000 0.002081 5.60149 0.00000 5.49073 -0.019223 -0.000000 -0.002081 3.03348 0.00000 8.88428 0.040255 -0.000000 -0.029396 15.83330 0.00000 0.57272 -0.040255 -0.000000 0.029396 22.81812 4.95715 8.01698 -0.004310 0.015535 0.035611 15.72285 4.95715 1.44002 0.004310 0.015535 -0.035611 5.88575 3.13405 1.44002 0.004310 -0.015535 -0.035611 12.98102 3.13405 8.01698 -0.004310 -0.015535 0.035611 9.43339 0.00000 4.72850 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.51484 4.04560 4.72850 -0.000000 -0.000000 -0.000000 14.35194 4.04560 4.72850 0.000000 -0.000000 -0.000000 19.47654 4.02133 2.34742 0.014225 0.034668 -0.041023 19.06444 4.02133 7.10958 -0.014225 0.034668 0.041023 9.22734 4.06987 7.10958 -0.014225 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21.05342 2.98225 1.47870 -0.129354 0.050120 0.708310 17.48755 2.98225 7.97830 0.129354 0.050120 -0.708310 7.65045 5.10895 7.97830 0.129354 -0.050120 -0.708310 11.21632 5.10895 1.47870 -0.129354 -0.050120 0.708310 22.64470 5.38243 4.97636 0.635089 0.162470 0.042362 15.89628 5.38243 4.48063 -0.635089 0.162470 -0.042362 6.05918 2.70877 4.48063 -0.635089 -0.162470 -0.042362 12.80760 2.70877 4.97636 0.635089 -0.162470 0.042362 3.38947 2.69599 0.16824 0.646367 -0.120322 0.056414 15.47731 2.69599 9.28875 -0.646367 -0.120322 -0.056414 25.31441 5.39521 9.28875 -0.646367 0.120322 -0.056414 13.22657 5.39521 0.16824 0.646367 0.120322 0.056414 0.61141 0.00000 2.07231 -0.485631 -0.000000 -0.013648 18.25536 0.00000 7.38468 0.485631 -0.000000 0.013648 9.66794 0.00000 6.80894 -0.190862 -0.000000 1.330414 9.19884 0.00000 2.64805 0.190862 -0.000000 -1.330414 3.65556 2.81428 6.16539 -0.437776 -0.803659 0.116298 15.21122 2.81428 3.29160 0.437776 -0.803659 -0.116298 25.04832 5.27692 3.29160 0.437776 0.803659 -0.116298 13.49266 5.27692 6.16539 -0.437776 0.803659 0.116298 20.06325 5.80090 1.38611 -0.645467 0.019313 0.367358 18.47772 5.80090 8.07088 0.645467 0.019313 -0.367358 8.64062 2.29030 8.07088 0.645467 -0.019313 -0.367358 10.22615 2.29030 1.38611 -0.645467 -0.019313 0.367358 19.53980 2.19255 6.13220 0.083209 -0.912586 0.640860 19.00118 2.19255 3.32480 -0.083209 -0.912586 -0.640860 9.16408 5.89865 3.32480 -0.083209 0.912586 -0.640860 9.70270 5.89865 6.13220 0.083209 0.912586 0.640860 3.59236 3.00976 3.23930 -0.202038 0.006790 -0.215474 15.27441 3.00976 6.21769 0.202038 0.006790 0.215474 25.11151 5.08144 6.21769 0.202038 -0.006790 0.215474 13.42946 5.08144 3.23930 -0.202038 -0.006790 -0.215474 12.04739 0.00000 7.96279 -0.513644 -0.000000 -0.075213 6.81939 0.00000 1.49421 0.513644 -0.000000 0.075213 1.60384 0.00000 2.18457 -0.522368 -0.000000 0.824504 17.26294 0.00000 7.27243 0.522368 -0.000000 -0.824504 0.02917 0.00000 2.88438 1.366522 -0.000000 -0.495605 18.83760 0.00000 6.57261 -1.366522 -0.000000 0.495605 10.61811 0.00000 7.12112 0.731503 -0.000000 0.191225 8.24867 0.00000 2.33588 -0.731503 -0.000000 -0.191225 9.18147 0.00000 7.67908 0.079083 -0.000000 -0.967020 9.68530 0.00000 1.77791 -0.079083 -0.000000 0.967020 4.27298 2.42736 6.84686 0.398736 0.290682 0.239965 14.59379 2.42736 2.61013 -0.398736 0.290682 -0.239965 24.43089 5.66384 2.61013 -0.398736 -0.290682 -0.239965 14.11008 5.66384 6.84686 0.398736 -0.290682 0.239965 3.07470 2.02118 5.99573 0.046769 0.450558 -0.270012 15.79208 2.02118 3.46126 -0.046769 0.450558 0.270012 25.62918 6.07002 3.46126 -0.046769 -0.450558 0.270012 12.91180 6.07002 5.99573 0.046769 -0.450558 -0.270012 21.05246 5.90658 1.32398 -0.271361 0.477513 0.274994 17.48851 5.90658 8.13301 0.271361 0.477513 -0.274994 7.65141 2.18462 8.13301 0.271361 -0.477513 -0.274994 11.21536 2.18462 1.32398 -0.271361 -0.477513 0.274994 19.59303 6.53607 1.87248 1.041585 -1.037845 -0.123027 18.94795 6.53607 7.58451 -1.041585 -1.037845 0.123027 9.11085 1.55513 7.58451 -1.041585 1.037845 0.123027 9.75593 1.55513 1.87248 1.041585 1.037845 -0.123027 20.41952 1.72828 6.15650 -0.329489 0.385564 -0.129264 18.12146 1.72828 3.30049 0.329489 0.385564 0.129264 8.28436 6.36292 3.30049 0.329489 -0.385564 0.129264 10.58242 6.36292 6.15650 -0.329489 -0.385564 -0.129264 18.94778 1.51953 6.57261 0.299968 1.241150 -0.136891 19.59320 1.51953 2.88438 -0.299968 1.241150 0.136891 9.75610 6.57167 2.88438 -0.299968 -1.241150 0.136891 9.11068 6.57167 6.57261 0.299968 -1.241150 -0.136891 3.68262 2.02927 3.09244 -0.234765 0.337290 -0.014759 15.18416 2.02927 6.36456 0.234765 0.337290 0.014759 25.02126 6.06193 6.36456 0.234765 -0.337290 0.014759 13.51972 6.06193 3.09244 -0.234765 -0.337290 -0.014759 22.44384 3.31739 2.77090 0.270944 -0.444503 0.154933 16.09713 3.31739 6.68609 -0.270944 -0.444503 -0.154933 6.26003 4.77381 6.68609 -0.270944 0.444503 -0.154933 12.60674 4.77381 2.77090 0.270944 0.444503 0.154933 12.96977 0.00000 7.57505 -0.193247 -0.000000 0.628624 5.89701 0.00000 1.88194 0.193247 -0.000000 -0.628624 12.00368 0.00000 8.95861 0.607076 -0.000000 -0.691014 6.86309 0.00000 0.49838 -0.607076 -0.000000 0.691014 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -685.8692499569 eV energy without entropy= -685.8692499569 energy(sigma->0) = -685.86924996 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.1244371E+01 (-0.4820658E+02) number of electron 560.0000001 magnetization augmentation part 35.7147249 magnetization free energy = -0.672170091325E+03 energy without entropy= -0.672170091325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2414426E+00 (-0.1523133E+01) number of electron 560.0000001 magnetization augmentation part 35.3488513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1620 1.1620 free energy = -0.672411533894E+03 energy without entropy= -0.672411533894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3077068E+00 (-0.1644771E+00) number of electron 560.0000001 magnetization augmentation part 35.0269636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 1.1353 1.8422 free energy = -0.672103827111E+03 energy without entropy= -0.672103827111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5290382E-01 (-0.2721380E-01) number of electron 560.0000001 magnetization augmentation part 35.1726247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5152 2.5189 1.0133 1.0133 free energy = -0.672050923287E+03 energy without entropy= -0.672050923287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3751400E-02 (-0.4092922E-02) number of electron 560.0000001 magnetization augmentation part 35.1721822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 2.4143 1.1773 1.1773 0.9347 free energy = -0.672047171886E+03 energy without entropy= -0.672047171886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9146640E-03 (-0.1476103E-02) number of electron 560.0000001 magnetization augmentation part 35.1713684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.4544 1.3449 1.3449 0.8886 0.8886 free energy = -0.672046257222E+03 energy without entropy= -0.672046257222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4553402E-03 (-0.1689824E-03) number of electron 560.0000001 magnetization augmentation part 35.1752105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 2.0337 2.0337 1.1574 0.9819 1.0202 1.0202 free energy = -0.672045801882E+03 energy without entropy= -0.672045801882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1499109E-03 (-0.4882305E-04) number of electron 560.0000001 magnetization augmentation part 35.1782378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.4010 1.8792 1.6575 0.9285 0.9285 1.0485 1.0485 free energy = -0.672045651971E+03 energy without entropy= -0.672045651971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6518095E-04 (-0.1591036E-04) number of electron 560.0000001 magnetization augmentation part 35.1786993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.6520 2.0614 2.0614 1.0314 1.0314 1.0931 0.9246 0.9246 free energy = -0.672045586790E+03 energy without entropy= -0.672045586790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5897411E-05 (-0.6915296E-05) number of electron 560.0000001 magnetization augmentation part 35.1786993 magnetization free energy = -0.672045580893E+03 energy without entropy= -0.672045580893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2290 2 -35.2290 3 -34.8915 4 -34.8915 5 -35.0391 6 -35.0391 7 -35.0391 8 -35.0391 9 -39.0391 10 -38.9013 11 -39.0517 12 -39.0517 13 -39.0018 14 -39.0018 15 -39.0018 16 -39.0018 17 -95.1144 18 -95.1144 19 -95.1144 20 -95.1144 21 -94.8065 22 -94.8065 23 -94.8065 24 -94.8065 25 -93.8304 26 -93.8304 27 -93.4271 28 -93.4271 29 -93.3421 30 -93.3421 31 -93.3421 32 -93.3421 33 -74.6292 34 -74.6292 35 -74.6292 36 -74.6292 37 -74.9524 38 -74.9524 39 -74.9524 40 -74.9524 41 -74.5207 42 -74.5207 43 -74.5207 44 -74.5207 45 -74.2829 46 -74.2829 47 -74.2829 48 -74.2829 49 -74.0816 50 -74.0816 51 -74.0816 52 -74.0816 53 -74.4109 54 -74.4109 55 -74.4109 56 -74.4109 57 -74.5865 58 -74.5865 59 -74.5865 60 -74.5865 61 -74.0740 62 -74.0740 63 -74.0740 64 -74.0740 65 -76.2194 66 -76.2194 67 -75.8308 68 -75.8308 69 -75.1979 70 -75.1979 71 -75.1979 72 -75.1979 73 -74.8012 74 -74.8012 75 -74.8012 76 -74.8012 77 -75.2139 78 -75.2139 79 -75.2139 80 -75.2139 81 -75.1889 82 -75.1889 83 -75.1889 84 -75.1889 85 -75.3220 86 -75.3220 87 -39.2968 88 -39.2968 89 -41.0455 90 -41.0455 91 -38.3941 92 -38.3941 93 -41.4880 94 -41.4880 95 -38.2421 96 -38.2421 97 -38.2421 98 -38.2421 99 -39.3185 100 -39.3185 101 -39.3185 102 -39.3185 103 -37.8894 104 -37.8893 105 -37.8894 106 -37.8893 107 -39.7501 108 -39.7501 109 -39.7501 110 -39.7501 111 -39.1959 112 -39.1960 113 -39.1959 114 -39.1960 115 -40.2030 116 -40.2029 117 -40.2030 118 -40.2029 119 -38.7002 120 -38.7002 121 -38.7002 122 -38.7002 123 -38.7732 124 -38.7732 125 -38.7732 126 -38.7732 127 -38.6455 128 -38.6455 129 -39.0821 130 -39.0821 E-fermi : -0.1843 XC(G=0): -8.5402 alpha+bet : -7.7106 Fermi energy: -0.1843140621 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.6586 2.00000 53 -18.6542 2.00000 54 -18.6384 2.00000 55 -18.6384 2.00000 56 -18.5663 2.00000 57 -18.5415 2.00000 58 -18.4733 2.00000 59 -18.4323 2.00000 60 -18.3356 2.00000 61 -18.3198 2.00000 62 -18.2478 2.00000 63 -13.4326 2.00000 64 -13.4314 2.00000 65 -13.0708 2.00000 66 -13.0651 2.00000 67 -13.0016 2.00000 68 -13.0010 2.00000 69 -12.9433 2.00000 70 -12.9410 2.00000 71 -11.4678 2.00000 72 -11.4671 2.00000 73 -11.4627 2.00000 74 -11.4593 2.00000 75 -11.4422 2.00000 76 -11.4411 2.00000 77 -11.3616 2.00000 78 -11.3577 2.00000 79 -11.3203 2.00000 80 -11.3157 2.00000 81 -11.2874 2.00000 82 -11.2867 2.00000 83 -11.2769 2.00000 84 -11.2726 2.00000 85 -11.2707 2.00000 86 -11.2675 2.00000 87 -11.2458 2.00000 88 -11.2389 2.00000 89 -11.1569 2.00000 90 -11.1552 2.00000 91 -11.1336 2.00000 92 -11.1329 2.00000 93 -11.1316 2.00000 94 -11.1312 2.00000 95 -9.7513 2.00000 96 -9.5627 2.00000 97 -9.5197 2.00000 98 -9.3726 2.00000 99 -9.3649 2.00000 100 -9.3631 2.00000 101 -9.2248 2.00000 102 -9.0018 2.00000 103 -8.9651 2.00000 104 -8.9259 2.00000 105 -8.8738 2.00000 106 -8.8683 2.00000 107 -8.4485 2.00000 108 -8.3804 2.00000 109 -8.1482 2.00000 110 -8.1127 2.00000 111 -7.9999 2.00000 112 -7.9984 2.00000 113 -7.9624 2.00000 114 -7.9170 2.00000 115 -7.9158 2.00000 116 -7.8846 2.00000 117 -7.8605 2.00000 118 -7.8042 2.00000 119 -7.7402 2.00000 120 -7.7259 2.00000 121 -7.7113 2.00000 122 -7.7064 2.00000 123 -7.5936 2.00000 124 -7.5607 2.00000 125 -7.2587 2.00000 126 -7.2084 2.00000 127 -7.1861 2.00000 128 -6.9684 2.00000 129 -6.8629 2.00000 130 -6.8403 2.00000 131 -6.8084 2.00000 132 -6.7572 2.00000 133 -6.7445 2.00000 134 -6.6942 2.00000 135 -6.6338 2.00000 136 -6.4860 2.00000 137 -6.4417 2.00000 138 -6.3268 2.00000 139 -6.3053 2.00000 140 -6.3026 2.00000 141 -6.2778 2.00000 142 -6.2093 2.00000 143 -6.2071 2.00000 144 -6.1676 2.00000 145 -5.9797 2.00000 146 -5.9702 2.00000 147 -5.8121 2.00000 148 -5.7422 2.00000 149 -5.7350 2.00000 150 -5.7272 2.00000 151 -5.3938 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-1.542087 -0.740691 13.52391 5.35119 6.24079 1.591577 -1.542087 0.740691 20.08939 5.84059 1.46469 2.430705 -2.969094 -1.775593 18.57969 5.84059 8.14670 -2.430705 -2.969094 1.775593 8.71629 2.30465 8.12062 -2.430705 2.969094 1.775593 10.22599 2.30465 1.43861 2.430705 2.969094 -1.775593 19.61240 2.16288 6.24896 1.181616 3.628182 -1.577534 19.05669 2.16288 3.36243 -1.181616 3.628182 1.577534 9.19329 5.98236 3.33635 -1.181616 -3.628182 1.577534 9.74900 5.98236 6.22288 1.181616 -3.628182 -1.577534 3.60076 3.03020 3.25624 0.819635 0.103176 0.536194 15.34153 3.03020 6.30300 -0.819635 0.103176 -0.536194 25.20493 5.11505 6.32907 -0.819635 -0.103176 -0.536194 13.46416 5.11505 3.28232 0.819635 -0.103176 0.536194 12.07585 -0.00000 8.03498 0.270510 -0.000000 -0.894125 6.86644 -0.00000 1.52425 -0.270510 -0.000000 0.894125 1.58875 -0.00000 2.24081 -0.825338 -0.000000 0.268059 17.35353 -0.00000 7.31842 0.825338 -0.000000 -0.268059 0.10294 -0.00000 2.87652 -0.769371 -0.000000 2.107933 18.83935 -0.00000 6.68271 0.769371 -0.000000 -2.107933 10.70078 -0.00000 7.19796 -0.673655 -0.000000 0.271882 8.24151 -0.00000 2.36127 0.673655 -0.000000 -0.271882 9.23008 -0.00000 7.69893 -2.584723 -0.000000 4.072640 9.71221 -0.00000 1.86031 2.584723 -0.000000 -4.072640 4.32188 2.45769 6.90769 -0.254744 0.151088 -0.244099 14.62041 2.45769 2.65154 0.254744 0.151088 0.244099 24.48381 5.68755 2.67762 0.254744 -0.151088 0.244099 14.18528 5.68755 6.93377 -0.254744 -0.151088 -0.244099 3.10104 2.05656 6.02390 -1.182452 -1.608665 -0.486596 15.84125 2.05656 3.53533 1.182452 -1.608665 0.486596 25.70465 6.08868 3.56141 1.182452 1.608665 0.486596 12.96444 6.08868 6.04998 -1.182452 1.608665 -0.486596 21.09917 5.96922 1.40041 -1.013786 0.117846 0.175578 17.56992 5.96922 8.21098 1.013786 0.117846 -0.175578 7.70652 2.17603 8.18491 1.013786 -0.117846 -0.175578 11.23577 2.17603 1.37433 -1.013786 -0.117846 0.175578 19.70074 6.52932 1.92893 -1.174607 2.358403 2.042518 18.96835 6.52932 7.68246 1.174607 2.358403 -2.042518 9.10495 1.61592 7.65638 1.174607 -2.358403 -2.042518 9.83734 1.61592 1.90285 -1.174607 -2.358403 2.042518 20.47448 1.75855 6.23832 1.195113 -0.731927 -0.002237 18.19461 1.75855 3.37307 -1.195113 -0.731927 0.002237 8.33121 6.38669 3.34699 -1.195113 0.731927 0.002237 10.61108 6.38669 6.21224 1.195113 0.731927 -0.002237 19.03035 1.58995 6.65253 -2.352323 -2.139673 1.941320 19.63874 1.58995 2.95885 2.352323 -2.139673 -1.941320 9.77534 6.55529 2.93278 2.352323 2.139673 -1.941320 9.16695 6.55529 6.62646 -2.352323 2.139673 1.941320 3.68930 2.05921 3.11853 -0.130260 -0.153853 -0.056212 15.25299 2.05921 6.44070 0.130260 -0.153853 0.056212 25.11639 6.08604 6.46678 0.130260 0.153853 0.056212 13.55270 6.08604 3.14461 -0.130260 0.153853 -0.056212 22.52432 3.31796 2.85325 -0.730786 -0.008908 -0.471473 16.14477 3.31796 6.75814 0.730786 -0.008908 0.471473 6.28137 4.82728 6.73206 0.730786 0.008908 0.471473 12.66092 4.82728 2.82717 -0.730786 0.008908 -0.471473 13.01526 -0.00000 7.68174 -0.356839 -0.000000 0.263259 5.92703 -0.00000 1.87750 0.356839 -0.000000 -0.263259 12.08880 -0.00000 9.00646 0.149590 -0.000000 0.445812 6.85349 -0.00000 0.55277 -0.149590 -0.000000 -0.445812 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.3678188766 eV energy without entropy= -684.3678188766 energy(sigma->0) = -684.36781888 d Force =-0.1831604E+01[-0.701E+01, 0.335E+01] d Energy =-0.1501431E+01-0.330E+00 d Force = 0.1542150E+03[ 0.127E+03, 0.182E+03] d Ewald = 0.4529253E+02 0.109E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.501431 1 .order 1.650746 -3.593446 6.894938 (g-gl).g = 0.359E+01 g.g = 0.359E+01 gl.gl = 0.000E+00 g(Force) = 0.333E+01 g(Stress)= 0.260E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.36235 (harmonic = 0.34261) maximal distance =0.02388765 next E = -686.527392 (d E = -0.65814) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2221210E+01 (-0.1966608E+02) number of electron 559.9999962 magnetization augmentation part 34.9167511 magnetization free energy = -0.674266796864E+03 energy without entropy= -0.674266796864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2459513E-01 (-0.6558012E+00) number of electron 559.9999962 magnetization augmentation part 35.1861084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 1.3529 free energy = -0.674242201735E+03 energy without entropy= -0.674242201735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1052882E+00 (-0.5900249E-01) number of electron 559.9999962 magnetization augmentation part 35.3125794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 1.0303 1.9370 free energy = -0.674136913516E+03 energy without entropy= -0.674136913516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1588389E-01 (-0.1141084E-01) number of electron 559.9999962 magnetization augmentation part 35.2244539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 2.0903 1.0511 1.0511 free energy = -0.674121029627E+03 energy without entropy= -0.674121029627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.6036429E-03 (-0.1042200E-02) number of electron 559.9999962 magnetization augmentation part 35.2210280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 2.1352 0.9109 1.2690 1.2690 free energy = -0.674120425984E+03 energy without entropy= -0.674120425984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.2696318E-03 (-0.1963199E-03) number of electron 559.9999962 magnetization augmentation part 35.2118783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 1.9093 1.9093 0.9609 0.9609 1.1257 free energy = -0.674120156352E+03 energy without entropy= -0.674120156352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1071681E-03 (-0.3550138E-04) number of electron 559.9999962 magnetization augmentation part 35.2095782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.1843 2.1843 1.1722 1.1722 0.9658 0.9658 free energy = -0.674120049184E+03 energy without entropy= -0.674120049184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4320472E-04 (-0.1709498E-04) number of electron 559.9999962 magnetization augmentation part 35.2086350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 2.4862 1.8224 1.8224 1.1182 0.9125 1.0183 1.0183 free energy = -0.674120005979E+03 energy without entropy= -0.674120005979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6372175E-05 (-0.7104654E-05) number of electron 559.9999962 magnetization augmentation part 35.2086350 magnetization free energy = -0.674119999607E+03 energy without entropy= -0.674119999607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2468 2 -35.2468 3 -34.9037 4 -34.9037 5 -34.9202 6 -34.9202 7 -34.9202 8 -34.9202 9 -39.2331 10 -39.1217 11 -38.8708 12 -38.8708 13 -38.7984 14 -38.7984 15 -38.7984 16 -38.7984 17 -94.9150 18 -94.9150 19 -94.9150 20 -94.9150 21 -94.6443 22 -94.6443 23 -94.6443 24 -94.6443 25 -93.8705 26 -93.8705 27 -93.5662 28 -93.5662 29 -93.2522 30 -93.2522 31 -93.2522 32 -93.2522 33 -74.2573 34 -74.2573 35 -74.2573 36 -74.2573 37 -74.4753 38 -74.4753 39 -74.4753 40 -74.4753 41 -74.4122 42 -74.4123 43 -74.4122 44 -74.4123 45 -74.4113 46 -74.4113 47 -74.4113 48 -74.4113 49 -74.2251 50 -74.2251 51 -74.2251 52 -74.2251 53 -74.3162 54 -74.3162 55 -74.3162 56 -74.3162 57 -74.4747 58 -74.4747 59 -74.4747 60 -74.4747 61 -73.9715 62 -73.9715 63 -73.9715 64 -73.9715 65 -76.3534 66 -76.3534 67 -76.0956 68 -76.0956 69 -75.1347 70 -75.1347 71 -75.1347 72 -75.1347 73 -74.6441 74 -74.6441 75 -74.6441 76 -74.6441 77 -75.0643 78 -75.0643 79 -75.0643 80 -75.0643 81 -75.0378 82 -75.0378 83 -75.0378 84 -75.0378 85 -75.2055 86 -75.2055 87 -39.4824 88 -39.4824 89 -40.6534 90 -40.6534 91 -38.7685 92 -38.7685 93 -40.6522 94 -40.6522 95 -38.3068 96 -38.3069 97 -38.3068 98 -38.3069 99 -38.8303 100 -38.8303 101 -38.8303 102 -38.8303 103 -37.9207 104 -37.9206 105 -37.9207 106 -37.9206 107 -38.9267 108 -38.9267 109 -38.9267 110 -38.9267 111 -38.7622 112 -38.7622 113 -38.7622 114 -38.7622 115 -39.2647 116 -39.2647 117 -39.2647 118 -39.2647 119 -38.5227 120 -38.5226 121 -38.5227 122 -38.5226 123 -38.4195 124 -38.4195 125 -38.4195 126 -38.4195 127 -38.6148 128 -38.6148 129 -38.8080 130 -38.8080 E-fermi : -0.0692 XC(G=0): -8.5816 alpha+bet : -7.7838 Fermi energy: -0.0692041372 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9710 2.00000 2 -27.9709 2.00000 3 -27.6568 2.00000 4 -27.6559 2.00000 5 -27.6490 2.00000 6 -27.6481 2.00000 7 -27.6451 2.00000 8 -27.6451 2.00000 9 -23.3409 2.00000 10 -23.3308 2.00000 11 -23.2772 2.00000 12 -23.2743 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5.81529 8.09835 -0.399944 -0.844279 0.249984 8.66806 2.29550 8.08890 -0.399944 0.844279 0.249984 10.22608 2.29550 1.40514 0.399944 0.844279 -0.249984 19.56614 2.18168 6.17458 0.287326 0.559730 -0.026541 19.02125 2.18168 3.33836 -0.287326 0.559730 0.026541 9.17462 5.92910 3.32891 -0.287326 -0.559730 0.026541 9.71951 5.92910 6.16513 0.287326 -0.559730 -0.026541 3.59538 3.01717 3.24541 0.145773 0.048005 0.047327 15.29875 3.01717 6.24863 -0.145773 0.048005 -0.047327 25.14538 5.09361 6.25808 -0.145773 -0.048005 -0.047327 13.44201 5.09361 3.25486 0.145773 -0.048005 0.047327 12.05767 -0.00000 7.98891 -0.225728 0.000000 -0.360144 6.83647 -0.00000 1.50513 0.225728 0.000000 0.360144 1.59839 -0.00000 2.20501 -0.643000 0.000000 0.633515 17.29575 -0.00000 7.28903 0.643000 0.000000 -0.633515 0.05595 -0.00000 2.88155 0.673696 0.000000 0.271883 18.83819 -0.00000 6.61249 -0.673696 0.000000 -0.271883 10.64811 -0.00000 7.14902 0.212262 0.000000 0.202579 8.24602 -0.00000 2.34502 -0.212262 0.000000 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-0.011299 -0.072064 18.14799 1.73930 3.32682 -0.176167 -0.011299 0.072064 8.30136 6.37148 3.31737 -0.176167 0.011299 0.072064 10.59278 6.37148 6.17667 0.176167 0.011299 -0.072064 18.97771 1.54521 6.60157 -0.420698 0.185373 0.471901 19.60969 1.54521 2.91137 0.420698 0.185373 -0.471901 9.76306 6.56557 2.90192 0.420698 -0.185373 -0.471901 9.13108 6.56557 6.59212 -0.420698 -0.185373 0.471901 3.68503 2.04016 3.10188 -0.197627 0.159876 -0.031023 15.20911 2.04016 6.39216 0.197627 0.159876 0.031023 25.05574 6.07062 6.40161 0.197627 -0.159876 0.031023 13.53166 6.07062 3.11133 -0.197627 -0.159876 -0.031023 22.47303 3.31754 2.80077 -0.067000 -0.293675 -0.060903 16.11437 3.31754 6.71217 0.067000 -0.293675 0.060903 6.26774 4.79324 6.70272 0.067000 0.293675 0.060903 12.62640 4.79324 2.79132 -0.067000 0.293675 -0.060903 12.98627 -0.00000 7.61377 -0.251138 0.000000 0.502379 5.90786 -0.00000 1.88027 0.251138 0.000000 -0.502379 12.03452 -0.00000 8.97591 0.434421 0.000000 -0.296045 6.85962 -0.00000 0.51813 -0.434421 0.000000 0.296045 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.5263347636 eV energy without entropy= -686.5263347636 energy(sigma->0) = -686.52633476 d Force = 0.2281666E+01[ 0.125E+00, 0.444E+01] d Energy = 0.2158516E+01 0.123E+00 d Force =-0.9112017E+02[-0.102E+03,-0.801E+02] d Ewald =-0.2216659E+02-0.690E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.9944763E+00 (-0.1224622E+02) number of electron 560.0000019 magnetization augmentation part 35.5133071 magnetization free energy = -0.675114482282E+03 energy without entropy= -0.675114482282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3209905E+00 (-0.3544323E+00) number of electron 560.0000019 magnetization augmentation part 35.0799323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 1.2560 free energy = -0.674793491782E+03 energy without entropy= -0.674793491782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9922210E-01 (-0.4122598E-01) number of electron 560.0000019 magnetization augmentation part 34.9296765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 1.1814 1.7830 free energy = -0.674694269684E+03 energy without entropy= -0.674694269684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1139321E-01 (-0.7643712E-02) number of electron 560.0000019 magnetization augmentation part 35.0598271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 2.5073 1.0554 1.0554 free energy = -0.674682876470E+03 energy without entropy= -0.674682876470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) : 0.2638385E-03 (-0.1139867E-02) number of electron 560.0000019 magnetization augmentation part 35.0665172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 2.0668 1.0660 1.0660 1.4032 free energy = -0.674682612632E+03 energy without entropy= -0.674682612632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.3460261E-03 (-0.2677509E-03) number of electron 560.0000019 magnetization augmentation part 35.0618652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.2634 1.4744 1.4744 0.9209 0.9209 free energy = -0.674682266606E+03 energy without entropy= -0.674682266606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3480346E-04 (-0.4658211E-04) number of electron 560.0000019 magnetization augmentation part 35.0612932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 2.2255 1.7300 1.4372 0.9254 1.0462 1.0462 free energy = -0.674682231802E+03 energy without entropy= -0.674682231802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.2357183E-04 (-0.9394140E-05) number of electron 560.0000019 magnetization augmentation part 35.0629961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 2.5631 1.7796 1.7796 1.0405 1.0405 0.9353 0.9353 free energy = -0.674682208230E+03 energy without entropy= -0.674682208230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.1013545E-04 (-0.2545614E-05) number of electron 560.0000019 magnetization augmentation part 35.0637374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 2.4990 1.8205 1.8205 1.3247 0.9403 0.9403 1.0295 1.0295 free energy = -0.674682198095E+03 energy without entropy= -0.674682198095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1856548E-05 (-0.7357293E-06) number of electron 560.0000019 magnetization augmentation part 35.0637374 magnetization free energy = -0.674682196238E+03 energy without entropy= -0.674682196238E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3784 2 -35.3784 3 -35.0206 4 -35.0206 5 -35.0033 6 -35.0033 7 -35.0033 8 -35.0033 9 -39.5866 10 -39.4103 11 -39.0483 12 -39.0483 13 -38.8315 14 -38.8315 15 -38.8315 16 -38.8315 17 -95.0579 18 -95.0579 19 -95.0579 20 -95.0579 21 -94.7584 22 -94.7584 23 -94.7584 24 -94.7584 25 -93.8401 26 -93.8401 27 -93.5986 28 -93.5986 29 -93.2698 30 -93.2698 31 -93.2698 32 -93.2698 33 -74.1913 34 -74.1913 35 -74.1913 36 -74.1913 37 -74.3611 38 -74.3611 39 -74.3611 40 -74.3611 41 -74.5216 42 -74.5216 43 -74.5216 44 -74.5216 45 -74.7605 46 -74.7605 47 -74.7605 48 -74.7605 49 -74.4812 50 -74.4812 51 -74.4812 52 -74.4812 53 -74.3550 54 -74.3550 55 -74.3550 56 -74.3550 57 -74.5696 58 -74.5696 59 -74.5696 60 -74.5696 61 -74.0708 62 -74.0708 63 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2.00000 152 -5.7086 2.00000 153 -5.3513 2.00000 154 -5.3306 2.00000 155 -5.0175 2.00000 156 -4.9802 2.00000 157 -4.9429 2.00000 158 -4.7605 2.00000 159 -4.7468 2.00000 160 -4.6920 2.00000 161 -4.6447 2.00000 162 -4.5402 2.00000 163 -4.5176 2.00000 164 -4.4827 2.00000 165 -4.3382 2.00000 166 -4.3323 2.00000 167 -4.3247 2.00000 168 -4.2036 2.00000 169 -4.1829 2.00000 170 -3.9977 2.00000 171 -3.7853 2.00000 172 -3.7653 2.00000 173 -3.6461 2.00000 174 -3.6338 2.00000 175 -3.6303 2.00000 176 -3.5404 2.00000 177 -3.4345 2.00000 178 -3.3908 2.00000 179 -3.3673 2.00000 180 -3.3575 2.00000 181 -3.2944 2.00000 182 -3.2741 2.00000 183 -3.2683 2.00000 184 -3.2466 2.00000 185 -3.2200 2.00000 186 -3.1568 2.00000 187 -3.1529 2.00000 188 -3.1459 2.00000 189 -3.0969 2.00000 190 -3.0832 2.00000 191 -3.0109 2.00000 192 -3.0062 2.00000 193 -2.9840 2.00000 194 -2.9834 2.00000 195 -2.9129 2.00000 196 -2.9054 2.00000 197 -2.8640 2.00000 198 -2.8620 2.00000 199 -2.7618 2.00000 200 -2.7571 2.00000 201 -2.7569 2.00000 202 -2.7453 2.00000 203 -2.7155 2.00000 204 -2.6555 2.00000 205 -2.6460 2.00000 206 -2.5838 2.00000 207 -2.5617 2.00000 208 -2.5607 2.00000 209 -2.5269 2.00000 210 -2.5038 2.00000 211 -2.4309 2.00000 212 -2.4253 2.00000 213 -2.3910 2.00000 214 -2.3636 2.00000 215 -2.3618 2.00000 216 -2.3444 2.00000 217 -2.2947 2.00000 218 -2.2887 2.00000 219 -2.2814 2.00000 220 -2.2752 2.00000 221 -2.2458 2.00000 222 -2.2452 2.00000 223 -2.2132 2.00000 224 -2.1851 2.00000 225 -1.8939 2.00000 226 -1.8892 2.00000 227 -1.8860 2.00000 228 -1.8541 2.00000 229 -1.7340 2.00000 230 -1.7076 2.00000 231 -1.6399 2.00000 232 -1.6344 2.00000 233 -1.6341 2.00000 234 -1.5760 2.00000 235 -1.5712 2.00000 236 -1.5303 2.00000 237 -1.5167 2.00000 238 -1.4915 2.00000 239 -1.4878 2.00000 240 -1.4710 2.00000 241 -1.4401 2.00000 242 -1.3901 2.00000 243 -1.3362 2.00000 244 -1.3278 2.00000 245 -1.3105 2.00000 246 -1.2554 2.00000 247 -1.2084 2.00000 248 -1.2031 2.00000 249 -1.1380 2.00000 250 -1.1367 2.00000 251 -1.1245 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0.113923 13.53729 5.35556 6.26722 -0.046920 -0.086231 -0.113923 20.11034 5.81929 1.45578 -0.660146 0.162416 0.338593 18.55158 5.81929 8.18213 0.660146 0.162416 -0.338593 8.69043 2.34650 8.15432 0.660146 -0.162416 -0.338593 10.24919 2.34650 1.42797 -0.660146 -0.162416 0.338593 19.62004 2.20397 6.25579 -0.387232 0.548696 0.111295 19.04187 2.20397 3.38212 0.387232 0.548696 -0.111295 9.18072 5.96182 3.35431 0.387232 -0.548696 -0.111295 9.75889 5.96182 6.22798 -0.387232 -0.548696 0.111295 3.60928 3.03979 3.26843 0.180834 0.098689 0.099019 15.33034 3.03979 6.31386 -0.180834 0.098689 -0.099019 25.19149 5.12601 6.34167 -0.180834 -0.098689 -0.099019 13.47043 5.12601 3.29624 0.180834 -0.098689 0.099019 12.07165 0.00000 8.03941 -0.019523 -0.000000 0.073865 6.86796 0.00000 1.54287 0.019523 -0.000000 -0.073865 1.56857 0.00000 2.26171 0.750704 -0.000000 0.302435 17.37104 0.00000 7.32058 -0.750704 -0.000000 -0.302435 0.11396 0.00000 2.90058 0.257560 -0.000000 0.013867 18.82566 0.00000 6.68171 -0.257560 -0.000000 -0.013867 10.69900 0.00000 7.22082 0.446988 -0.000000 0.489309 8.24062 0.00000 2.36146 -0.446988 -0.000000 -0.489309 9.20319 0.00000 7.74898 0.288212 -0.000000 -0.502569 9.73643 0.00000 1.83331 -0.288212 -0.000000 0.502569 4.32392 2.47054 6.92247 0.040051 -0.042369 0.072572 14.61570 2.47054 2.65981 -0.040051 -0.042369 -0.072572 24.47685 5.69526 2.68762 -0.040051 0.042369 -0.072572 14.18507 5.69526 6.95028 0.040051 0.042369 0.072572 3.08672 2.04658 6.02718 0.114084 0.022472 -0.003144 15.85290 2.04658 3.55511 -0.114084 0.022472 0.003144 25.71405 6.11921 3.58292 -0.114084 -0.022472 0.003144 12.94787 6.11921 6.05499 0.114084 -0.022472 -0.003144 21.07444 5.99293 1.41354 0.521397 0.090367 0.009186 17.58748 5.99293 8.22437 -0.521397 0.090367 -0.009186 7.72633 2.17286 8.19656 -0.521397 -0.090367 -0.009186 11.21329 2.17286 1.38573 0.521397 -0.090367 0.009186 19.69692 6.55799 1.95908 0.239972 -0.599058 0.098677 18.96500 6.55799 7.67882 -0.239972 -0.599058 -0.098677 9.10385 1.60781 7.65101 -0.239972 0.599058 -0.098677 9.83577 1.60781 1.93127 0.239972 0.599058 0.098677 20.48260 1.75747 6.25339 0.403683 -0.254283 -0.012140 18.17931 1.75747 3.38452 -0.403683 -0.254283 0.012140 8.31816 6.40832 3.35671 -0.403683 0.254283 0.012140 10.62145 6.40832 6.22558 0.403683 0.254283 -0.012140 19.00554 1.58561 6.69131 -0.014723 0.326680 0.270763 19.65638 1.58561 2.94660 0.014723 0.326680 -0.270763 9.79523 6.58018 2.91879 0.014723 -0.326680 -0.270763 9.14439 6.58018 6.66350 -0.014723 -0.326680 0.270763 3.68374 2.06677 3.12449 -0.043518 -0.080589 0.011172 15.25588 2.06677 6.45780 0.043518 -0.080589 -0.011172 25.11703 6.09902 6.48561 0.043518 0.080589 -0.011172 13.54489 6.09902 3.15230 -0.043518 0.080589 0.011172 22.51330 3.31969 2.85840 -0.209571 -0.071304 -0.095611 16.14862 3.31969 6.77951 0.209571 -0.071304 0.095611 6.28747 4.84610 6.75170 0.209571 0.071304 0.095611 12.65215 4.84610 2.83059 -0.209571 0.071304 -0.095611 13.00561 0.00000 7.71291 0.119431 -0.000000 -0.070534 5.93401 0.00000 1.86938 -0.119431 -0.000000 0.070534 12.09794 0.00000 9.02375 0.018338 -0.000000 -0.086242 6.84168 0.00000 0.55854 -0.018338 -0.000000 0.086242 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9554949306 eV energy without entropy= -686.9554949306 energy(sigma->0) = -686.95549493 d Force = 0.3843778E+00[-0.352E+00, 0.112E+01] d Energy = 0.4291602E+00-0.448E-01 d Force = 0.2114159E+02[ 0.200E+02, 0.223E+02] d Ewald =-0.8256004E+02 0.104E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.429160 1 .order -0.434897 -1.281253 0.411459 (g-gl).g = 0.151E+01 g.g = 0.148E+01 gl.gl = 0.359E+01 g(Force) = 0.136E+01 g(Stress)= 0.118E+00 ortho =-0.277E-01 gamma = 0.41963 trial = 0.87247 opt step = 0.65709 (harmonic = 0.66039) maximal distance =0.03953406 next E = -687.006367 (d E = -0.48003) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.4573831E-01 (-0.7459053E+00) number of electron 560.0000010 magnetization augmentation part 34.9937683 magnetization free energy = -0.674727936407E+03 energy without entropy= -0.674727936407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2117143E-01 (-0.2236264E-01) number of electron 560.0000010 magnetization augmentation part 35.1006871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 1.3231 free energy = -0.674706764977E+03 energy without entropy= -0.674706764977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5692866E-02 (-0.2382749E-02) number of electron 560.0000010 magnetization augmentation part 35.1337007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 1.0850 1.7983 free energy = -0.674701072111E+03 energy without entropy= -0.674701072111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5734352E-03 (-0.4467986E-03) number of electron 560.0000010 magnetization augmentation part 35.1031305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 2.3528 1.0599 1.0599 free energy = -0.674700498676E+03 energy without entropy= -0.674700498676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.5261741E-04 (-0.5448045E-04) number of electron 560.0000010 magnetization augmentation part 35.1014910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.0300 1.0585 1.0585 1.4167 free energy = -0.674700551293E+03 energy without entropy= -0.674700551293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1013211E-04 (-0.1083778E-04) number of electron 560.0000010 magnetization augmentation part 35.1006772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.0859 1.6347 1.3869 0.9485 0.9485 free energy = -0.674700561425E+03 energy without entropy= -0.674700561425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) :-0.1067146E-04 (-0.1779607E-05) number of electron 560.0000010 magnetization augmentation part 35.1006064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 1.9916 1.9916 1.4709 0.9565 1.0462 1.0462 free energy = -0.674700572097E+03 energy without entropy= -0.674700572097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.3410561E-05 (-0.4323632E-06) number of electron 560.0000010 magnetization augmentation part 35.1006064 magnetization free energy = -0.674700575507E+03 energy without entropy= -0.674700575507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3466 2 -35.3466 3 -34.9906 4 -34.9906 5 -34.9814 6 -34.9814 7 -34.9814 8 -34.9814 9 -39.5032 10 -39.3391 11 -39.0036 12 -39.0036 13 -38.8233 14 -38.8233 15 -38.8233 16 -38.8233 17 -95.0238 18 -95.0239 19 -95.0238 20 -95.0239 21 -94.7296 22 -94.7296 23 -94.7296 24 -94.7296 25 -93.8462 26 -93.8462 27 -93.5899 28 -93.5899 29 -93.2644 30 -93.2644 31 -93.2644 32 -93.2644 33 -74.2062 34 -74.2062 35 -74.2062 36 -74.2062 37 -74.3890 38 -74.3890 39 -74.3890 40 -74.3890 41 -74.4957 42 -74.4957 43 -74.4957 44 -74.4957 45 -74.6766 46 -74.6766 47 -74.6766 48 -74.6766 49 -74.4177 50 -74.4177 51 -74.4177 52 -74.4177 53 -74.3445 54 -74.3445 55 -74.3445 56 -74.3445 57 -74.5464 58 -74.5464 59 -74.5464 60 -74.5464 61 -74.0449 62 -74.0449 63 -74.0449 64 -74.0449 65 -76.5082 66 -76.5082 67 -76.1547 68 -76.1547 69 -75.1436 70 -75.1436 71 -75.1436 72 -75.1436 73 -74.7875 74 -74.7875 75 -74.7875 76 -74.7875 77 -75.1108 78 -75.1108 79 -75.1108 80 -75.1108 81 -75.1059 82 -75.1059 83 -75.1059 84 -75.1059 85 -75.3510 86 -75.3510 87 -39.8180 88 -39.8180 89 -40.6716 90 -40.6716 91 -38.9037 92 -38.9037 93 -40.4746 94 -40.4746 95 -38.3347 96 -38.3348 97 -38.3347 98 -38.3348 99 -38.7648 100 -38.7648 101 -38.7648 102 -38.7648 103 -38.2125 104 -38.2126 105 -38.2125 106 -38.2126 107 -38.8706 108 -38.8706 109 -38.8706 110 -38.8706 111 -38.8740 112 -38.8740 113 -38.8740 114 -38.8740 115 -39.2312 116 -39.2312 117 -39.2312 118 -39.2312 119 -38.6173 120 -38.6173 121 -38.6173 122 -38.6173 123 -38.4762 124 -38.4761 125 -38.4762 126 -38.4761 127 -38.8031 128 -38.8031 129 -38.9315 130 -38.9315 E-fermi : -0.1921 XC(G=0): -8.5376 alpha+bet : -7.7032 Fermi energy: -0.1921303069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0688 2.00000 2 -28.0688 2.00000 3 -27.7310 2.00000 4 -27.7306 2.00000 5 -27.7145 2.00000 6 -27.7141 2.00000 7 -27.7072 2.00000 8 -27.7071 2.00000 9 -23.2672 2.00000 10 -23.2550 2.00000 11 -23.2033 2.00000 12 -23.1990 2.00000 13 -22.9557 2.00000 14 -22.9464 2.00000 15 -22.8962 2.00000 16 -22.8891 2.00000 17 -21.2950 2.00000 18 -21.2837 2.00000 19 -21.0151 2.00000 20 -21.0015 2.00000 21 -19.9870 2.00000 22 -19.9248 2.00000 23 -19.9208 2.00000 24 -19.8928 2.00000 25 -19.8903 2.00000 26 -19.8844 2.00000 27 -19.8816 2.00000 28 -19.8589 2.00000 29 -19.7799 2.00000 30 -19.7787 2.00000 31 -19.7647 2.00000 32 -19.7635 2.00000 33 -19.6909 2.00000 34 -19.6868 2.00000 35 -19.5801 2.00000 36 -19.5175 2.00000 37 -19.5047 2.00000 38 -19.4409 2.00000 39 -19.2598 2.00000 40 -19.1830 2.00000 41 -19.1822 2.00000 42 -19.1217 2.00000 43 -19.0501 2.00000 44 -19.0500 2.00000 45 -19.0477 2.00000 46 -19.0371 2.00000 47 -18.9962 2.00000 48 -18.9912 2.00000 49 -18.9892 2.00000 50 -18.9881 2.00000 51 -18.9552 2.00000 52 -18.8696 2.00000 53 -18.8694 2.00000 54 -18.8011 2.00000 55 -18.7800 2.00000 56 -18.7779 2.00000 57 -18.7333 2.00000 58 -18.7292 2.00000 59 -18.7182 2.00000 60 -18.7150 2.00000 61 -18.6756 2.00000 62 -18.6715 2.00000 63 -13.4477 2.00000 64 -13.4466 2.00000 65 -13.1563 2.00000 66 -13.1554 2.00000 67 -12.9921 2.00000 68 -12.9890 2.00000 69 -12.8653 2.00000 70 -12.8638 2.00000 71 -11.5945 2.00000 72 -11.5939 2.00000 73 -11.5683 2.00000 74 -11.5659 2.00000 75 -11.5492 2.00000 76 -11.5491 2.00000 77 -11.3111 2.00000 78 -11.3084 2.00000 79 -11.2657 2.00000 80 -11.2644 2.00000 81 -11.2643 2.00000 82 -11.2531 2.00000 83 -11.2519 2.00000 84 -11.2449 2.00000 85 -11.2385 2.00000 86 -11.2370 2.00000 87 -11.2131 2.00000 88 -11.2108 2.00000 89 -11.2076 2.00000 90 -11.2000 2.00000 91 -11.1992 2.00000 92 -11.1916 2.00000 93 -11.1804 2.00000 94 -11.1774 2.00000 95 -9.6254 2.00000 96 -9.4798 2.00000 97 -9.4630 2.00000 98 -9.3985 2.00000 99 -9.3844 2.00000 100 -9.1980 2.00000 101 -9.1480 2.00000 102 -8.9797 2.00000 103 -8.9787 2.00000 104 -8.8359 2.00000 105 -8.8290 2.00000 106 -8.7316 2.00000 107 -7.9765 2.00000 108 -7.9652 2.00000 109 -7.9564 2.00000 110 -7.8909 2.00000 111 -7.8012 2.00000 112 -7.7401 2.00000 113 -7.7348 2.00000 114 -7.7287 2.00000 115 -7.6856 2.00000 116 -7.6705 2.00000 117 -7.6064 2.00000 118 -7.5933 2.00000 119 -7.5613 2.00000 120 -7.5252 2.00000 121 -7.5174 2.00000 122 -7.5049 2.00000 123 -7.4144 2.00000 124 -7.4079 2.00000 125 -7.2083 2.00000 126 -7.0593 2.00000 127 -7.0022 2.00000 128 -6.9760 2.00000 129 -6.8668 2.00000 130 -6.8136 2.00000 131 -6.7225 2.00000 132 -6.7043 2.00000 133 -6.6535 2.00000 134 -6.6347 2.00000 135 -6.6344 2.00000 136 -6.4807 2.00000 137 -6.4142 2.00000 138 -6.3600 2.00000 139 -6.3504 2.00000 140 -6.2662 2.00000 141 -6.2270 2.00000 142 -6.1900 2.00000 143 -6.1366 2.00000 144 -6.1342 2.00000 145 -6.0230 2.00000 146 -5.9987 2.00000 147 -5.9390 2.00000 148 -5.9207 2.00000 149 -5.7748 2.00000 150 -5.7204 2.00000 151 -5.6954 2.00000 152 -5.6508 2.00000 153 -5.3512 2.00000 154 -5.3326 2.00000 155 -5.0155 2.00000 156 -4.9832 2.00000 157 -4.9479 2.00000 158 -4.7626 2.00000 159 -4.7437 2.00000 160 -4.6909 2.00000 161 -4.6473 2.00000 162 -4.5147 2.00000 163 -4.4741 2.00000 164 -4.4717 2.00000 165 -4.3333 2.00000 166 -4.2690 2.00000 167 -4.2612 2.00000 168 -4.1494 2.00000 169 -4.1247 2.00000 170 -3.9144 2.00000 171 -3.7660 2.00000 172 -3.7433 2.00000 173 -3.6275 2.00000 174 -3.6152 2.00000 175 -3.6033 2.00000 176 -3.5181 2.00000 177 -3.4376 2.00000 178 -3.3790 2.00000 179 -3.3531 2.00000 180 -3.3479 2.00000 181 -3.2837 2.00000 182 -3.2720 2.00000 183 -3.2578 2.00000 184 -3.2219 2.00000 185 -3.2134 2.00000 186 -3.1521 2.00000 187 -3.1416 2.00000 188 -3.1365 2.00000 189 -3.0891 2.00000 190 -3.0778 2.00000 191 -3.0091 2.00000 192 -2.9972 2.00000 193 -2.9736 2.00000 194 -2.9721 2.00000 195 -2.9010 2.00000 196 -2.8970 2.00000 197 -2.8511 2.00000 198 -2.8436 2.00000 199 -2.7670 2.00000 200 -2.7652 2.00000 201 -2.7425 2.00000 202 -2.7331 2.00000 203 -2.6897 2.00000 204 -2.6365 2.00000 205 -2.6360 2.00000 206 -2.5646 2.00000 207 -2.5523 2.00000 208 -2.5429 2.00000 209 -2.5267 2.00000 210 -2.4994 2.00000 211 -2.4199 2.00000 212 -2.4171 2.00000 213 -2.3764 2.00000 214 -2.3588 2.00000 215 -2.3566 2.00000 216 -2.3250 2.00000 217 -2.2912 2.00000 218 -2.2713 2.00000 219 -2.2598 2.00000 220 -2.2501 2.00000 221 -2.2404 2.00000 222 -2.2181 2.00000 223 -2.2092 2.00000 224 -2.1510 2.00000 225 -1.8804 2.00000 226 -1.8769 2.00000 227 -1.8734 2.00000 228 -1.8400 2.00000 229 -1.7296 2.00000 230 -1.6992 2.00000 231 -1.6395 2.00000 232 -1.6374 2.00000 233 -1.6273 2.00000 234 -1.5759 2.00000 235 -1.5464 2.00000 236 -1.5013 2.00000 237 -1.4952 2.00000 238 -1.4832 2.00000 239 -1.4679 2.00000 240 -1.4439 2.00000 241 -1.4299 2.00000 242 -1.3818 2.00000 243 -1.3285 2.00000 244 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0.272309 -0.460943 0.195990 18.96260 6.55193 7.66428 -0.272309 -0.460943 -0.195990 9.10503 1.60028 7.64100 -0.272309 0.460943 -0.195990 9.82336 1.60028 1.91950 0.272309 0.460943 0.195990 20.47194 1.75299 6.23678 0.346974 -0.193609 -0.026121 18.17158 1.75299 3.37028 -0.346974 -0.193609 0.026121 8.31401 6.39922 3.34700 -0.346974 0.193609 0.026121 10.61438 6.39922 6.21350 0.346974 0.193609 -0.026121 18.99867 1.57565 6.66916 -0.116415 0.292059 0.321853 19.64485 1.57565 2.93790 0.116415 0.292059 -0.321853 9.78729 6.57656 2.91462 0.116415 -0.292059 -0.321853 9.14110 6.57656 6.64588 -0.116415 -0.292059 0.321853 3.68405 2.06021 3.11890 -0.081473 -0.020649 0.000590 15.24434 2.06021 6.44160 0.081473 -0.020649 -0.000590 25.10190 6.09200 6.46488 0.081473 0.020649 -0.000590 13.54162 6.09200 3.14218 -0.081473 0.020649 0.000590 22.50336 3.31915 2.84417 -0.175072 -0.125938 -0.087416 16.14016 3.31915 6.76288 0.175072 -0.125938 0.087416 6.28260 4.83306 6.73961 0.175072 0.125938 0.087416 12.64579 4.83306 2.82090 -0.175072 0.125938 -0.087416 13.00084 0.00000 7.68845 0.026940 0.000000 0.071549 5.92755 0.00000 1.87206 -0.026940 0.000000 -0.071549 12.08228 0.00000 9.01193 0.124000 0.000000 -0.133559 6.84611 0.00000 0.54857 -0.124000 0.000000 0.133559 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.0065755632 eV energy without entropy= -687.0065755632 energy(sigma->0) = -687.00657556 d Force = 0.4273005E-01[-0.109E-02, 0.866E-01] d Energy = 0.5108063E-01-0.835E-02 d Force =-0.4963539E+01[-0.503E+01,-0.490E+01] d Ewald = 0.2051913E+02-0.255E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5230197E+00 (-0.1094237E+02) number of electron 559.9999988 magnetization augmentation part 35.3789112 magnetization free energy = -0.675223591766E+03 energy without entropy= -0.675223591766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8528748E-01 (-0.3093149E+00) number of electron 559.9999988 magnetization augmentation part 35.0886733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 0.9997 free energy = -0.675138304286E+03 energy without entropy= -0.675138304286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6279079E-01 (-0.1605086E-01) number of electron 559.9999988 magnetization augmentation part 35.0583966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 1.1126 1.6415 free energy = -0.675075513495E+03 energy without entropy= -0.675075513495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.9988380E-02 (-0.6364500E-02) number of electron 559.9999988 magnetization augmentation part 35.1294614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.0455 1.0125 1.0125 free energy = -0.675065525115E+03 energy without entropy= -0.675065525115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3209637E-03 (-0.7955162E-03) number of electron 559.9999988 magnetization augmentation part 35.1196306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 2.6154 1.1211 1.1211 0.9088 free energy = -0.675065204151E+03 energy without entropy= -0.675065204151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.6930104E-04 (-0.1650950E-03) number of electron 559.9999988 magnetization augmentation part 35.1233748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 2.5558 1.4548 0.9184 1.1042 1.1042 free energy = -0.675065134850E+03 energy without entropy= -0.675065134850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1104797E-03 (-0.3631786E-04) number of electron 559.9999988 magnetization augmentation part 35.1270641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 2.3715 1.8410 1.1629 0.9849 0.9849 1.0153 free energy = -0.675065024370E+03 energy without entropy= -0.675065024370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1168287E-04 (-0.7119932E-05) number of electron 559.9999988 magnetization augmentation part 35.1256272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 2.1935 2.1935 1.2454 1.2454 0.8746 1.0033 1.0033 free energy = -0.675065012687E+03 energy without entropy= -0.675065012687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.7594252E-05 (-0.1823536E-05) number of electron 559.9999988 magnetization augmentation part 35.1256272 magnetization free energy = -0.675065005093E+03 energy without entropy= -0.675065005093E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3552 2 -35.3552 3 -35.0424 4 -35.0424 5 -35.0569 6 -35.0569 7 -35.0569 8 -35.0569 9 -39.4256 10 -39.4132 11 -39.1138 12 -39.1138 13 -38.9953 14 -38.9953 15 -38.9953 16 -38.9953 17 -94.9765 18 -94.9765 19 -94.9765 20 -94.9765 21 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6.33425 0.268908 0.035643 0.176523 25.20871 5.13866 6.37372 0.268908 -0.035643 0.176523 13.48946 5.13866 3.31656 -0.268908 -0.035643 -0.176523 12.07949 0.00000 8.05176 0.207062 0.000000 0.115842 6.88362 0.00000 1.55957 -0.207062 0.000000 -0.115842 1.57113 0.00000 2.29260 0.119851 0.000000 -0.231430 17.39198 0.00000 7.31873 -0.119851 0.000000 0.231430 0.14889 0.00000 2.90655 -0.202806 0.000000 0.163655 18.81422 0.00000 6.70478 0.202806 0.000000 -0.163655 10.73493 0.00000 7.25634 -0.139912 0.000000 0.341837 8.22818 0.00000 2.35499 0.139912 0.000000 -0.341837 9.21146 0.00000 7.75748 0.229982 0.000000 -0.262515 9.75165 0.00000 1.85385 -0.229982 0.000000 0.262515 4.34239 2.48509 6.93736 -0.073513 -0.116571 -0.003379 14.62072 2.48509 2.67397 0.073513 -0.116571 0.003379 24.48824 5.70651 2.71344 0.073513 0.116571 0.003379 14.20992 5.70651 6.97683 -0.073513 0.116571 -0.003379 3.09095 2.05140 6.02567 0.386233 0.235202 0.162658 15.87216 2.05140 3.58566 -0.386233 0.235202 -0.162658 25.73969 6.14020 3.62513 -0.386233 -0.235202 -0.162658 12.95848 6.14020 6.06514 0.386233 -0.235202 0.162658 21.08683 6.02529 1.44721 0.071377 -0.205365 -0.070085 17.61134 6.02529 8.24307 -0.071377 -0.205365 0.070085 7.74381 2.16630 8.20360 -0.071377 0.205365 0.070085 11.21930 2.16630 1.40774 0.071377 0.205365 -0.070085 19.73273 6.55658 1.99708 -0.218343 -0.150382 0.394340 18.96544 6.55658 7.69320 0.218343 -0.150382 -0.394340 9.09791 1.63502 7.65373 0.218343 0.150382 -0.394340 9.86520 1.63502 1.95760 -0.218343 0.150382 0.394340 20.51477 1.75925 6.27912 -0.525816 0.213825 0.022252 18.18340 1.75925 3.41116 0.525816 0.213825 -0.022252 8.31587 6.43234 3.37169 0.525816 -0.213825 -0.022252 10.64724 6.43234 6.23965 -0.525816 -0.213825 0.022252 19.01732 1.61117 6.73520 0.279336 0.509421 0.095503 19.68084 1.61117 2.95507 -0.279336 0.509421 -0.095503 9.81331 6.58043 2.91560 -0.279336 -0.509421 -0.095503 9.14979 6.58043 6.69573 0.279336 -0.509421 0.095503 3.68251 2.07744 3.13043 0.060763 -0.045899 0.071543 15.28060 2.07744 6.48090 -0.060763 -0.045899 -0.071543 25.14812 6.11415 6.52037 -0.060763 0.045899 -0.071543 13.55004 6.11415 3.16990 0.060763 0.045899 0.071543 22.52634 3.31853 2.88425 0.135248 -0.063318 0.084196 16.17183 3.31853 6.80602 -0.135248 -0.063318 -0.084196 6.30430 4.87307 6.76655 -0.135248 0.063318 -0.084196 12.65881 4.87307 2.84478 0.135248 0.063318 0.084196 13.01870 0.00000 7.74807 0.180234 0.000000 -0.341862 5.94441 0.00000 1.86326 -0.180234 0.000000 0.341862 12.13120 0.00000 9.03081 -0.207572 0.000000 0.171302 6.83191 0.00000 0.58052 0.207572 0.000000 -0.171302 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.2908147950 eV energy without entropy= -687.2908147950 energy(sigma->0) = -687.29081480 d Force = 0.2758297E+00[-0.240E+00, 0.792E+00] d Energy = 0.2842392E+00-0.841E-02 d Force =-0.1366997E+03[-0.138E+03,-0.135E+03] d Ewald =-0.1944761E+03 0.578E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.284239 1 .order -0.279968 -0.796153 0.236217 (g-gl).g = 0.122E+01 g.g = 0.121E+01 gl.gl = 0.148E+01 g(Force) = 0.120E+01 g(Stress)= 0.176E-01 ortho =-0.362E-02 gamma = 0.82691 trial = 0.65714 opt step = 0.50962 (harmonic = 0.50678) maximal distance =0.03439088 next E = -687.317280 (d E = -0.31070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1671697E-01 (-0.5526686E+00) number of electron 559.9999988 magnetization augmentation part 35.0638109 magnetization free energy = -0.675081729658E+03 energy without entropy= -0.675081729658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4470709E-02 (-0.1678536E-01) number of electron 559.9999988 magnetization augmentation part 35.1329142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8194 0.8194 free energy = -0.675077258949E+03 energy without entropy= -0.675077258949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2844722E-02 (-0.6103046E-03) number of electron 559.9999988 magnetization augmentation part 35.1357796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 1.1122 1.7445 free energy = -0.675074414227E+03 energy without entropy= -0.675074414227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.8084775E-03 (-0.4582018E-03) number of electron 559.9999988 magnetization augmentation part 35.1169421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.1307 0.9476 0.9288 free energy = -0.675073605750E+03 energy without entropy= -0.675073605750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1894298E-04 (-0.6818916E-04) number of electron 559.9999988 magnetization augmentation part 35.1195807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 2.5350 0.9261 0.9261 0.9317 free energy = -0.675073624693E+03 energy without entropy= -0.675073624693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.1129026E-04 (-0.1086041E-04) number of electron 559.9999988 magnetization augmentation part 35.1197848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 2.5636 1.4520 0.8871 1.0675 1.0675 free energy = -0.675073635983E+03 energy without entropy= -0.675073635983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.2132292E-06 (-0.3008195E-05) number of electron 559.9999988 magnetization augmentation part 35.1197848 magnetization free energy = -0.675073635770E+03 energy without entropy= -0.675073635770E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3512 2 -35.3512 3 -35.0315 4 -35.0315 5 -35.0400 6 -35.0400 7 -35.0400 8 -35.0400 9 -39.4379 10 -39.3976 11 -39.0888 12 -39.0888 13 -38.9571 14 -38.9571 15 -38.9571 16 -38.9571 17 -94.9855 18 -94.9855 19 -94.9855 20 -94.9855 21 -94.7273 22 -94.7273 23 -94.7273 24 -94.7273 25 -93.8609 26 -93.8609 27 -93.6717 28 -93.6717 29 -93.3092 30 -93.3092 31 -93.3092 32 -93.3092 33 -74.2840 34 -74.2840 35 -74.2840 36 -74.2840 37 -74.5162 38 -74.5162 39 -74.5162 40 -74.5162 41 -74.5063 42 -74.5063 43 -74.5063 44 -74.5063 45 -74.5239 46 -74.5239 47 -74.5239 48 -74.5239 49 -74.3666 50 -74.3666 51 -74.3666 52 -74.3666 53 -74.4190 54 -74.4190 55 -74.4190 56 -74.4190 57 -74.5013 58 -74.5013 59 -74.5013 60 -74.5013 61 -74.0163 62 -74.0163 63 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0.248067 12.12022 0.00000 9.02657 -0.132388 0.000000 0.104381 6.83510 0.00000 0.57335 0.132388 0.000000 -0.104381 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3174865695 eV energy without entropy= -687.3174865695 energy(sigma->0) = -687.31748657 d Force = 0.2759283E-01[ 0.132E-02, 0.539E-01] d Energy = 0.2667177E-01 0.921E-03 d Force = 0.3087657E+02[ 0.308E+02, 0.310E+02] d Ewald = 0.4384074E+02-0.130E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1266045E+00 (-0.2308020E+01) number of electron 559.9999990 magnetization augmentation part 35.2837271 magnetization free energy = -0.675200240522E+03 energy without entropy= -0.675200240522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1119861E-01 (-0.7416001E-01) number of electron 559.9999990 magnetization augmentation part 35.1947800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 1.1134 free energy = -0.675211439129E+03 energy without entropy= -0.675211439129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1319798E-01 (-0.3221970E-02) number of electron 559.9999990 magnetization augmentation part 35.1930782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 1.0634 1.8960 free energy = -0.675198241145E+03 energy without entropy= -0.675198241145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2067116E-02 (-0.1347731E-02) number of electron 559.9999990 magnetization augmentation part 35.2132326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 2.3777 1.0415 1.0415 free energy = -0.675196174029E+03 energy without entropy= -0.675196174029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1652918E-03 (-0.2297214E-03) number of electron 559.9999990 magnetization augmentation part 35.2097925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 2.4724 1.1615 1.1615 0.8302 free energy = -0.675196008737E+03 energy without entropy= -0.675196008737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6301453E-04 (-0.3574136E-04) number of electron 559.9999990 magnetization augmentation part 35.2085699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 2.7250 1.5031 1.0172 0.9767 0.9767 free energy = -0.675195945722E+03 energy without entropy= -0.675195945722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4532769E-04 (-0.1220652E-04) number of electron 559.9999990 magnetization augmentation part 35.2088614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.3542 1.9402 1.0102 1.0102 0.9910 0.9910 free energy = -0.675195900395E+03 energy without entropy= -0.675195900395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2923764E-05 (-0.1855724E-05) number of electron 559.9999990 magnetization augmentation part 35.2088614 magnetization free energy = -0.675195897471E+03 energy without entropy= -0.675195897471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4248 2 -35.4248 3 -35.0670 4 -35.0670 5 -35.0832 6 -35.0832 7 -35.0832 8 -35.0832 9 -39.5777 10 -39.4388 11 -39.1654 12 -39.1654 13 -38.9456 14 -38.9456 15 -38.9456 16 -38.9456 17 -94.9704 18 -94.9704 19 -94.9704 20 -94.9704 21 -94.6925 22 -94.6925 23 -94.6925 24 -94.6925 25 -93.8923 26 -93.8923 27 -93.6444 28 -93.6444 29 -93.3522 30 -93.3522 31 -93.3522 32 -93.3522 33 -74.2566 34 -74.2566 35 -74.2566 36 -74.2566 37 -74.3917 38 -74.3917 39 -74.3917 40 -74.3917 41 -74.4493 42 -74.4493 43 -74.4493 44 -74.4493 45 -74.6289 46 -74.6289 47 -74.6289 48 -74.6289 49 -74.3466 50 -74.3466 51 -74.3466 52 -74.3466 53 -74.3569 54 -74.3569 55 -74.3569 56 -74.3569 57 -74.5721 58 -74.5721 59 -74.5721 60 -74.5721 61 -74.0519 62 -74.0519 63 -74.0519 64 -74.0519 65 -76.5480 66 -76.5480 67 -76.0112 68 -76.0112 69 -75.2080 70 -75.2080 71 -75.2080 72 -75.2080 73 -74.8858 74 -74.8858 75 -74.8858 76 -74.8858 77 -75.1938 78 -75.1938 79 -75.1938 80 -75.1938 81 -75.2153 82 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3.40880 -0.012100 -0.060800 -0.012457 8.32009 6.43313 3.37073 -0.012100 0.060800 -0.012457 10.63008 6.43313 6.23880 0.012100 0.060800 0.012457 19.01003 1.62773 6.73859 -0.036870 0.156051 0.305778 19.66315 1.62773 2.94708 0.036870 0.156051 -0.305778 9.80164 6.56958 2.90901 0.036870 -0.156051 -0.305778 9.14853 6.56958 6.70052 -0.036870 -0.156051 0.305778 3.68019 2.07801 3.13183 0.032160 0.078694 0.078565 15.26998 2.07801 6.47770 -0.032160 0.078694 -0.078565 25.13148 6.11931 6.51577 -0.032160 -0.078694 -0.078565 13.54169 6.11931 3.16990 0.032160 -0.078694 0.078565 22.51396 3.31764 2.88259 -0.229481 0.046640 -0.105886 16.15921 3.31764 6.80309 0.229481 0.046640 0.105886 6.29771 4.87968 6.76501 0.229481 -0.046640 0.105886 12.65246 4.87968 2.84452 -0.229481 -0.046640 -0.105886 13.01366 0.00000 7.74053 0.101915 0.000000 -0.249265 5.93651 0.00000 1.86899 -0.101915 0.000000 0.249265 12.11959 0.00000 9.03212 -0.146022 0.000000 0.144386 6.83058 0.00000 0.57741 0.146022 0.000000 -0.144386 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4188185497 eV energy without entropy= -687.4188185497 energy(sigma->0) = -687.41881855 d Force = 0.9223544E-01[-0.381E-01, 0.223E+00] d Energy = 0.1013320E+00-0.910E-02 d Force =-0.7796997E+02[-0.788E+02,-0.771E+02] d Ewald =-0.9384667E+02 0.159E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.101332 1 .order -0.100411 -0.226445 0.025624 (g-gl).g = 0.348E+00 g.g = 0.362E+00 gl.gl = 0.121E+01 g(Force) = 0.357E+00 g(Stress)= 0.510E-02 ortho =-0.374E-02 gamma = 0.28686 trial = 0.62764 opt step = 0.56507 (harmonic = 0.56384) maximal distance =0.01948085 next E = -687.420095 (d E = -0.10261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.7600345E-03 (-0.2301251E-01) number of electron 559.9999989 magnetization augmentation part 35.1930847 magnetization free energy = -0.675195140360E+03 energy without entropy= -0.675195140360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1169235E-03 (-0.7659452E-03) number of electron 559.9999989 magnetization augmentation part 35.2019476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 1.0049 free energy = -0.675195257284E+03 energy without entropy= -0.675195257284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1221985E-03 (-0.2837022E-04) number of electron 559.9999989 magnetization augmentation part 35.2017769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 1.0807 1.9170 free energy = -0.675195135085E+03 energy without entropy= -0.675195135085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1788608E-04 (-0.1597317E-04) number of electron 559.9999989 magnetization augmentation part 35.1995135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 2.4393 1.0295 1.0295 free energy = -0.675195117199E+03 energy without entropy= -0.675195117199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.3459187E-05 (-0.2676789E-05) number of electron 559.9999989 magnetization augmentation part 35.1995135 magnetization free energy = -0.675195120658E+03 energy without entropy= -0.675195120658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4211 2 -35.4211 3 -35.0641 4 -35.0641 5 -35.0805 6 -35.0805 7 -35.0805 8 -35.0805 9 -39.5655 10 -39.4313 11 -39.1593 12 -39.1593 13 -38.9444 14 -38.9444 15 -38.9444 16 -38.9444 17 -94.9724 18 -94.9724 19 -94.9724 20 -94.9724 21 -94.6945 22 -94.6945 23 -94.6945 24 -94.6945 25 -93.8901 26 -93.8901 27 -93.6466 28 -93.6466 29 -93.3493 30 -93.3493 31 -93.3493 32 -93.3493 33 -74.2579 34 -74.2578 35 -74.2579 36 -74.2578 37 -74.4046 38 -74.4046 39 -74.4046 40 -74.4046 41 -74.4554 42 -74.4554 43 -74.4554 44 -74.4554 45 -74.6187 46 -74.6187 47 -74.6187 48 -74.6187 49 -74.3467 50 -74.3467 51 -74.3467 52 -74.3467 53 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7.0821 0.00000 297 7.2093 0.00000 298 7.2136 0.00000 299 7.2460 0.00000 300 7.4321 0.00000 301 7.4493 0.00000 302 7.4496 0.00000 303 7.5025 0.00000 304 7.5103 0.00000 305 7.5794 0.00000 306 7.6533 0.00000 307 7.6606 0.00000 308 7.6934 0.00000 309 7.7222 0.00000 310 7.7374 0.00000 311 7.8446 0.00000 312 7.8449 0.00000 313 7.8660 0.00000 314 7.9091 0.00000 315 8.0072 0.00000 316 8.0282 0.00000 317 8.0355 0.00000 318 8.0410 0.00000 319 8.0581 0.00000 320 8.0907 0.00000 321 8.1199 0.00000 322 8.1217 0.00000 323 8.1556 0.00000 324 8.2098 0.00000 325 8.2277 0.00000 326 8.2497 0.00000 327 8.2550 0.00000 328 8.3300 0.00000 329 8.3458 0.00000 330 8.3620 0.00000 331 8.4476 0.00000 332 8.4933 0.00000 333 8.5574 0.00000 334 8.5824 0.00000 335 8.6119 0.00000 336 8.6750 0.00000 337 8.6960 0.00000 338 8.7176 0.00000 339 8.7359 0.00000 340 8.7816 0.00000 341 8.7917 0.00000 342 8.7944 0.00000 343 8.8449 0.00000 344 8.8873 0.00000 345 8.9077 0.00000 346 8.9593 0.00000 347 8.9778 0.00000 348 8.9896 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-0.033957 0.090731 12.65280 4.87812 2.84401 -0.200080 -0.033957 -0.090731 13.01377 0.00000 7.73995 0.106695 -0.000000 -0.249232 5.93692 0.00000 1.86862 -0.106695 -0.000000 0.249232 12.11966 0.00000 9.03156 -0.144756 -0.000000 0.140351 6.83103 0.00000 0.57701 0.144756 -0.000000 -0.140351 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4201315103 eV energy without entropy= -687.4201315103 energy(sigma->0) = -687.42013151 d Force = 0.2494769E-02[ 0.120E-02, 0.379E-02] d Energy = 0.1312961E-02 0.118E-02 d Force = 0.7839236E+01[ 0.783E+01, 0.785E+01] d Ewald = 0.9425545E+01-0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1397126E+00 (-0.8189002E+00) number of electron 560.0000001 magnetization augmentation part 35.2780002 magnetization free energy = -0.675334829763E+03 energy without entropy= -0.675334829763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5668079E-02 (-0.2190134E-01) number of electron 560.0000001 magnetization augmentation part 35.1946407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 1.0907 free energy = -0.675329161684E+03 energy without entropy= -0.675329161684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3539351E-02 (-0.1036948E-02) number of electron 560.0000000 magnetization augmentation part 35.1806244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.0989 1.4594 free energy = -0.675325622334E+03 energy without entropy= -0.675325622334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4956070E-03 (-0.2842264E-03) number of electron 560.0000000 magnetization augmentation part 35.1971530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 1.8740 1.0511 1.0511 free energy = -0.675325126727E+03 energy without entropy= -0.675325126727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3094487E-04 (-0.3420149E-04) number of electron 560.0000000 magnetization augmentation part 35.1976396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.0629 1.0538 1.1520 1.1520 free energy = -0.675325095782E+03 energy without entropy= -0.675325095782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1401399E-04 (-0.5862703E-05) number of electron 560.0000000 magnetization augmentation part 35.1991406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.3036 1.0564 1.0564 1.2414 1.2414 free energy = -0.675325081768E+03 energy without entropy= -0.675325081768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1019096E-04 (-0.9517511E-06) number of electron 560.0000000 magnetization augmentation part 35.1995034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 2.2241 1.6828 1.6828 0.9943 1.0357 1.0357 free energy = -0.675325071577E+03 energy without entropy= -0.675325071577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3524721E-05 (-0.4661116E-06) number of electron 560.0000000 magnetization augmentation part 35.1995034 magnetization free energy = -0.675325068052E+03 energy without entropy= -0.675325068052E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4368 2 -35.4368 3 -35.0872 4 -35.0872 5 -35.0950 6 -35.0950 7 -35.0950 8 -35.0950 9 -39.5666 10 -39.4916 11 -39.1775 12 -39.1775 13 -38.9790 14 -38.9790 15 -38.9790 16 -38.9790 17 -94.9812 18 -94.9812 19 -94.9812 20 -94.9812 21 -94.7138 22 -94.7138 23 -94.7138 24 -94.7138 25 -93.8980 26 -93.8980 27 -93.6634 28 -93.6634 29 -93.3545 30 -93.3545 31 -93.3545 32 -93.3545 33 -74.2657 34 -74.2657 35 -74.2657 36 -74.2657 37 -74.4221 38 -74.4221 39 -74.4221 40 -74.4221 41 -74.4769 42 -74.4769 43 -74.4769 44 -74.4769 45 -74.6118 46 -74.6117 47 -74.6118 48 -74.6117 49 -74.3822 50 -74.3822 51 -74.3822 52 -74.3822 53 -74.3944 54 -74.3944 55 -74.3944 56 -74.3944 57 -74.5651 58 -74.5651 59 -74.5651 60 -74.5651 61 -74.0497 62 -74.0497 63 -74.0497 64 -74.0497 65 -76.5480 66 -76.5480 67 -75.9943 68 -75.9943 69 -75.2291 70 -75.2291 71 -75.2291 72 -75.2291 73 -74.8913 74 -74.8913 75 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6.27822 0.087865 -0.083154 0.009248 18.18968 1.76768 3.40957 -0.087865 -0.083154 -0.009248 8.32555 6.44197 3.37184 -0.087865 0.083154 -0.009248 10.62933 6.44197 6.24049 0.087865 0.083154 0.009248 19.01584 1.64192 6.74851 -0.058261 0.113994 0.305978 19.66730 1.64192 2.93928 0.058261 0.113994 -0.305978 9.80317 6.56773 2.90155 0.058261 -0.113994 -0.305978 9.15171 6.56773 6.71078 -0.058261 -0.113994 0.305978 3.68063 2.08233 3.13444 0.037818 0.037297 0.069957 15.27425 2.08233 6.47790 -0.037818 0.037297 -0.069957 25.13838 6.12732 6.51562 -0.037818 -0.037297 -0.069957 13.54476 6.12732 3.17216 0.037818 -0.037297 0.069957 22.51760 3.32010 2.88191 -0.155041 0.027139 -0.069345 16.16554 3.32010 6.80587 0.155041 0.027139 0.069345 6.30141 4.88955 6.76814 0.155041 -0.027139 0.069345 12.65347 4.88955 2.84419 -0.155041 -0.027139 -0.069345 13.01921 0.00000 7.73903 0.059153 -0.000000 -0.199203 5.93566 0.00000 1.87331 -0.059153 -0.000000 0.199203 12.12147 0.00000 9.03585 -0.107186 -0.000000 0.097388 6.83340 0.00000 0.57649 0.107186 -0.000000 -0.097388 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5276814550 eV energy without entropy= -687.5276814550 energy(sigma->0) = -687.52768145 d Force = 0.9446135E-01[ 0.828E-01, 0.106E+00] d Energy = 0.1075499E+00-0.131E-01 d Force =-0.1860303E+02[-0.186E+02,-0.186E+02] d Ewald =-0.3588817E+02 0.173E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.107550 1 .order -0.107476 -0.120051 -0.094901 (g-gl).g = 0.444E+00 g.g = 0.444E+00 gl.gl = 0.362E+00 g(Force) = 0.415E+00 g(Stress)= 0.290E-01 ortho =-0.667E-03 gamma = 1.22691 trial = 0.27062 opt step = 1.08246 (harmonic = 1.29178) maximal distance =0.05552258 next E = -687.706662 (d E = -0.28653) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3222133E+00 (-0.7370398E+01) number of electron 560.0000016 magnetization augmentation part 35.4349568 magnetization free energy = -0.675647284895E+03 energy without entropy= -0.675647284895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4521231E-01 (-0.1923829E+00) number of electron 560.0000015 magnetization augmentation part 35.1879695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 1.1003 free energy = -0.675602072585E+03 energy without entropy= -0.675602072585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3259674E-01 (-0.9802986E-02) number of electron 560.0000015 magnetization augmentation part 35.1396361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 1.1081 1.4167 free energy = -0.675569475841E+03 energy without entropy= -0.675569475841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4128820E-02 (-0.2352153E-02) number of electron 560.0000015 magnetization augmentation part 35.1874830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 1.8794 1.0621 1.0621 free energy = -0.675565347021E+03 energy without entropy= -0.675565347021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1208375E-03 (-0.3075026E-03) number of electron 560.0000015 magnetization augmentation part 35.1916799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.0591 1.0560 1.1384 1.1384 free energy = -0.675565226183E+03 energy without entropy= -0.675565226183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) : 0.2322883E-04 (-0.4702120E-04) number of electron 560.0000015 magnetization augmentation part 35.1947982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 2.3695 1.0046 1.0046 1.3177 1.3177 free energy = -0.675565202954E+03 energy without entropy= -0.675565202954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6048 total energy-change (2. order) : 0.3425181E-04 (-0.1001710E-04) number of electron 560.0000015 magnetization augmentation part 35.1971225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 2.2222 2.2222 1.3582 1.0733 1.0250 1.0250 free energy = -0.675565168703E+03 energy without entropy= -0.675565168703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1859997E-04 (-0.3555682E-05) number of electron 560.0000015 magnetization augmentation part 35.1978475 magnetization eigenvalues of (default mixing * 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------------------------------------------------------------------------------------- Total -3.59641 4.92783 -0.15964 0.00000 0.00000 -0.73875 in kB -3.70337 5.07439 -0.16439 0.00000 0.00000 -0.76072 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1555.90 direct lattice vectors reciprocal lattice vectors 19.741794351 0.000000000 0.074685162 0.050638422 -0.060598624 0.004106322 9.870897175 8.251012384 0.037342581 0.000000000 0.121197249 0.000000000 -0.774333593 0.000000000 9.548942989 -0.000396058 0.000000000 0.104691516 length of vectors 19.741935621 12.865271504 9.580287298 0.079077841 0.121197249 0.104692265 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 -.744E-05 0.517E+02 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19.03235 1.69205 6.78373 -0.183956 -0.089024 0.350445 19.67690 1.69205 2.91458 0.183956 -0.089024 -0.350445 9.80601 6.55896 2.87724 0.183956 0.089024 -0.350445 9.16146 6.55896 6.74639 -0.183956 0.089024 0.350445 3.68115 2.09664 3.14347 0.056713 -0.053025 0.051932 15.28631 2.09664 6.48015 -0.056713 -0.053025 -0.051932 25.15721 6.15437 6.51750 -0.056713 0.053025 -0.051932 13.55205 6.15437 3.18082 0.056713 0.053025 0.051932 22.52636 3.32713 2.88208 -0.019773 0.008164 -0.006032 16.18289 3.32713 6.81624 0.019773 0.008164 0.006032 6.31200 4.92388 6.77889 0.019773 -0.008164 0.006032 12.65547 4.92388 2.84473 -0.019773 -0.008164 -0.006032 13.03556 0.00000 7.73624 -0.081332 -0.000000 -0.049280 5.93190 0.00000 1.88739 0.081332 -0.000000 0.049280 12.12693 0.00000 9.04871 0.006456 -0.000000 -0.030785 6.84053 0.00000 0.57492 -0.006456 -0.000000 0.030785 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7006696915 eV energy without entropy= -687.7006696915 energy(sigma->0) = -687.70066969 d Force = 0.1439964E+00[ 0.394E-01, 0.249E+00] d Energy = 0.1729882E+00-0.290E-01 d Force =-0.5630925E+02[-0.565E+02,-0.561E+02] d Ewald =-0.1078789E+03 0.516E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1349711E+00 (-0.1611152E+01) number of electron 560.0000012 magnetization augmentation part 35.2457437 magnetization free energy = -0.675700121199E+03 energy without entropy= -0.675700121199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1133116E-01 (-0.4208073E-01) number of electron 560.0000012 magnetization augmentation part 35.1624162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 1.1984 free energy = -0.675711452360E+03 energy without entropy= -0.675711452360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6997802E-02 (-0.1878317E-02) number of electron 560.0000012 magnetization augmentation part 35.1342186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 1.0922 2.0576 free energy = -0.675704454559E+03 energy without entropy= -0.675704454559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1465865E-02 (-0.6476784E-03) number of electron 560.0000012 magnetization augmentation part 35.1548293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 2.4733 1.0554 1.0554 free energy = -0.675702988694E+03 energy without entropy= -0.675702988694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5955800E-04 (-0.9712538E-04) number of electron 560.0000012 magnetization augmentation part 35.1549770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 2.3231 0.9089 1.2429 1.2429 free energy = -0.675702929136E+03 energy without entropy= -0.675702929136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4831549E-04 (-0.2080410E-04) number of electron 560.0000012 magnetization augmentation part 35.1549794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 2.3413 1.3641 1.3641 0.9873 0.9873 free energy = -0.675702880821E+03 energy without entropy= -0.675702880821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2356799E-04 (-0.3739066E-05) number of electron 560.0000012 magnetization augmentation part 35.1557810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 2.3883 1.7358 1.3672 0.9596 1.0353 1.0353 free energy = -0.675702857253E+03 energy without entropy= -0.675702857253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1083354E-04 (-0.1199812E-05) number of electron 560.0000012 magnetization augmentation part 35.1559427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 2.6512 1.8810 1.8810 1.0874 0.9938 1.0331 1.0331 free energy = -0.675702846419E+03 energy without entropy= -0.675702846419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3497669E-05 (-0.9393975E-06) number of electron 560.0000012 magnetization augmentation part 35.1559427 magnetization free energy = -0.675702842921E+03 energy without entropy= -0.675702842921E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5265 2 -35.5265 3 -35.1859 4 -35.1859 5 -35.1851 6 -35.1851 7 -35.1851 8 -35.1851 9 -39.5906 10 -39.6121 11 -39.2824 12 -39.2824 13 -39.0676 14 -39.0676 15 -39.0676 16 -39.0676 17 -95.0312 18 -95.0312 19 -95.0312 20 -95.0312 21 -94.8004 22 -94.8004 23 -94.8004 24 -94.8004 25 -93.9424 26 -93.9424 27 -93.7453 28 -93.7453 29 -93.3954 30 -93.3954 31 -93.3954 32 -93.3954 33 -74.3292 34 -74.3292 35 -74.3292 36 -74.3292 37 -74.4596 38 -74.4596 39 -74.4596 40 -74.4596 41 -74.5423 42 -74.5423 43 -74.5423 44 -74.5423 45 -74.6114 46 -74.6114 47 -74.6114 48 -74.6114 49 -74.4267 50 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-.465E-07 -.241E-03 ----------------------------------------------------------------------------------------------- -.142E-09 -.733E-10 0.751E-10 -.799E-13 -.160E-12 -.142E-13 0.355E-14 -.142E-13 0.142E-13 0.362E-11 0.689E-11 -.346E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33646 0.00000 4.06489 -0.007174 -0.000000 0.033472 5.62730 0.00000 5.56108 0.007174 -0.000000 -0.033472 3.07298 0.00000 8.97163 -0.030922 -0.000000 -0.036565 15.89078 0.00000 0.65433 0.030922 -0.000000 0.036565 22.91857 5.07012 8.19605 -0.034452 0.003721 0.026702 15.78408 5.07012 1.50275 0.034452 0.003721 -0.026702 5.91463 3.20015 1.46633 0.034452 -0.003721 -0.026702 13.04912 3.20015 8.15964 -0.034452 -0.003721 0.026702 9.48188 0.00000 4.81298 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.54716 4.13514 4.79478 -0.000000 -0.000000 -0.000000 14.41660 4.13514 4.83119 -0.000000 -0.000000 -0.000000 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3.69216 2.85153 6.25866 -0.033829 -0.060737 -0.032783 15.27160 2.85153 3.36731 0.033829 -0.060737 0.032783 25.14105 5.41875 3.40372 0.033829 0.060737 0.032783 13.56160 5.41875 6.29507 -0.033829 0.060737 -0.032783 20.13095 5.86825 1.50933 -0.039840 0.004315 0.117604 18.57170 5.86825 8.18947 0.039840 0.004315 -0.117604 8.70226 2.40202 8.15305 0.039840 -0.004315 -0.117604 10.26150 2.40202 1.47292 -0.039840 -0.004315 0.117604 19.65320 2.29356 6.33021 -0.014353 0.017874 0.042227 19.04945 2.29356 3.36859 0.014353 0.017874 -0.042227 9.18000 5.97671 3.33217 0.014353 -0.017874 -0.042227 9.78375 5.97671 6.29380 -0.014353 -0.017874 0.042227 3.61532 3.07997 3.27268 -0.033164 -0.004947 0.013320 15.34844 3.07997 6.35329 0.033164 -0.004947 -0.013320 25.21789 5.19030 6.38970 0.033164 0.004947 -0.013320 13.48477 5.19030 3.30909 -0.033164 0.004947 0.013320 12.10052 0.00000 8.06954 0.082509 -0.000000 0.059228 6.86324 0.00000 1.55643 -0.082509 -0.000000 -0.059228 1.60739 0.00000 2.30936 0.102078 -0.000000 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6.78219 0.024684 -0.000168 0.005618 12.65072 4.93871 2.84378 -0.024684 -0.000168 -0.005618 13.03452 0.00000 7.73337 0.008701 -0.000000 -0.017055 5.92924 0.00000 1.89260 -0.008701 -0.000000 0.017055 12.12349 0.00000 9.05173 0.070224 -0.000000 -0.003051 6.84026 0.00000 0.57424 -0.070224 -0.000000 0.003051 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8127852411 eV energy without entropy= -687.8127852411 energy(sigma->0) = -687.81278524 d Force = 0.1074373E+00[ 0.557E-01, 0.159E+00] d Energy = 0.1121155E+00-0.468E-02 d Force = 0.9602655E+01[ 0.937E+01, 0.983E+01] d Ewald =-0.1089507E+02 0.205E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.112116 1 .order -0.112196 -0.171159 -0.053233 (g-gl).g = 0.439E+00 g.g = 0.509E+00 gl.gl = 0.444E+00 g(Force) = 0.495E+00 g(Stress)= 0.142E-01 ortho = 0.758E-01 gamma = 0.98741 trial = 0.29303 opt step = 0.42531 (harmonic = 0.42531) maximal distance =0.02320553 next E = -687.824880 (d E = -0.12421) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2324348E-01 (-0.3280238E+00) number of electron 560.0000011 magnetization augmentation part 35.1772480 magnetization free energy = -0.675726089901E+03 energy without entropy= -0.675726089901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2331718E-02 (-0.8625063E-02) number of electron 560.0000011 magnetization augmentation part 35.1394042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 1.2120 free energy = -0.675728421619E+03 energy without entropy= -0.675728421619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1434411E-02 (-0.3872097E-03) number of electron 560.0000011 magnetization augmentation part 35.1270210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 1.0860 2.0162 free energy = -0.675726987208E+03 energy without entropy= -0.675726987208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3040369E-03 (-0.1242049E-03) number of electron 560.0000011 magnetization augmentation part 35.1362915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 2.4665 1.0516 1.0516 free energy = -0.675726683171E+03 energy without entropy= -0.675726683171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1845815E-04 (-0.2026738E-04) number of electron 560.0000011 magnetization augmentation part 35.1364536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 2.2972 0.9140 1.2345 1.2345 free energy = -0.675726664713E+03 energy without entropy= -0.675726664713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1320390E-04 (-0.4029327E-05) number of electron 560.0000011 magnetization augmentation part 35.1366373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.3084 1.3691 1.3691 0.9805 0.9805 free energy = -0.675726651509E+03 energy without entropy= -0.675726651509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6920010E-05 (-0.7138234E-06) number of electron 560.0000011 magnetization augmentation part 35.1366373 magnetization free energy = -0.675726644589E+03 energy without entropy= -0.675726644589E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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----------------------------------------------------------------------------------- 13.33615 0.00000 4.06581 -0.010180 0.000000 0.032533 5.62593 0.00000 5.56121 0.010180 0.000000 -0.032533 3.07190 0.00000 8.97206 -0.037506 0.000000 -0.034514 15.89019 0.00000 0.65497 0.037506 0.000000 0.034514 22.91622 5.07549 8.19740 -0.036750 0.007579 0.023068 15.78345 5.07549 1.50161 0.036750 0.007579 -0.023068 5.91466 3.20348 1.46562 0.036750 -0.007579 -0.023068 13.04743 3.20348 8.16140 -0.036750 -0.007579 0.023068 9.48104 0.00000 4.81351 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.54665 4.13948 4.79552 0.000000 0.000000 0.000000 14.41544 4.13948 4.83151 0.000000 0.000000 0.000000 19.53845 4.10359 2.43877 0.032781 0.151261 -0.041569 19.16122 4.10359 7.26024 -0.032781 0.151261 0.041569 9.29243 4.17538 7.22425 -0.032781 -0.151261 0.041569 9.66966 4.17538 2.40278 0.032781 -0.151261 -0.041569 21.25739 5.49197 5.02015 -0.234754 -0.072461 -0.125238 17.44228 5.49197 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3.41410 0.211955 0.202001 -0.013732 8.33918 6.49543 3.37811 0.211955 -0.202001 -0.013732 10.62290 6.49543 6.24891 -0.211955 -0.202001 0.013732 19.02553 1.71755 6.80678 0.023327 0.110366 0.168510 19.67414 1.71755 2.89224 -0.023327 0.110366 -0.168510 9.80535 6.56142 2.85624 -0.023327 -0.110366 -0.168510 9.15674 6.56142 6.77078 0.023327 -0.110366 0.168510 3.68013 2.10462 3.14871 0.041512 -0.008612 0.049908 15.28196 2.10462 6.47832 -0.041512 -0.008612 -0.049908 25.15075 6.17435 6.51431 -0.041512 0.008612 -0.049908 13.54892 6.17435 3.18470 0.041512 0.008612 0.049908 22.51737 3.33356 2.87934 -0.027036 -0.003476 -0.005578 16.18230 3.33356 6.81967 0.027036 -0.003476 0.005578 6.31350 4.94540 6.78368 0.027036 0.003476 0.005578 12.64858 4.94540 2.84334 -0.027036 0.003476 -0.005578 13.03405 0.00000 7.73207 0.049465 0.000000 -0.003044 5.92803 0.00000 1.89495 -0.049465 0.000000 0.003044 12.12195 0.00000 9.05309 0.098908 0.000000 0.009286 6.84014 0.00000 0.57393 -0.098908 0.000000 -0.009286 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8250515960 eV energy without entropy= -687.8250515960 energy(sigma->0) = -687.82505160 d Force = 0.1478230E-01[ 0.445E-02, 0.251E-01] d Energy = 0.1226635E-01 0.252E-02 d Force = 0.4187843E+01[ 0.414E+01, 0.423E+01] d Ewald =-0.5071521E+01 0.926E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4969307E-01 (-0.7869541E+00) number of electron 560.0000010 magnetization augmentation part 35.1356240 magnetization free energy = -0.675776344582E+03 energy without entropy= -0.675776344582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1095839E-01 (-0.1786812E-01) number of electron 560.0000009 magnetization augmentation part 35.1396284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 0.9938 free energy = -0.675787302975E+03 energy without entropy= -0.675787302975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1880015E-02 (-0.5847020E-03) number of electron 560.0000009 magnetization augmentation part 35.1364817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 1.0905 1.7593 free energy = -0.675785422960E+03 energy without entropy= -0.675785422960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5887638E-03 (-0.2648737E-03) number of electron 560.0000009 magnetization augmentation part 35.1358338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 2.2862 0.9623 0.9623 free energy = -0.675784834196E+03 energy without entropy= -0.675784834196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4106013E-04 (-0.4167302E-04) number of electron 560.0000009 magnetization augmentation part 35.1359338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 2.4321 1.1033 1.1033 0.8116 free energy = -0.675784793136E+03 energy without entropy= -0.675784793136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7475290E-05 (-0.1646576E-04) number of electron 560.0000009 magnetization augmentation part 35.1358800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 2.4634 1.2222 1.2222 0.8273 0.8273 free energy = -0.675784800611E+03 energy without entropy= -0.675784800611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.4450594E-05 (-0.1394633E-05) number of electron 560.0000009 magnetization augmentation part 35.1358800 magnetization free energy = -0.675784796161E+03 energy without entropy= -0.675784796161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5459 2 -35.5459 3 -35.1970 4 -35.1970 5 -35.1982 6 -35.1982 7 -35.1982 8 -35.1982 9 -39.6098 10 -39.6072 11 -39.3029 12 -39.3029 13 -39.0503 14 -39.0503 15 -39.0503 16 -39.0503 17 -95.0476 18 -95.0476 19 -95.0476 20 -95.0476 21 -94.8303 22 -94.8303 23 -94.8303 24 -94.8303 25 -93.9449 26 -93.9449 27 -93.7472 28 -93.7472 29 -93.4053 30 -93.4053 31 -93.4053 32 -93.4053 33 -74.3702 34 -74.3702 35 -74.3702 36 -74.3702 37 -74.4763 38 -74.4764 39 -74.4763 40 -74.4764 41 -74.5408 42 -74.5408 43 -74.5408 44 -74.5408 45 -74.6360 46 -74.6360 47 -74.6360 48 -74.6360 49 -74.4462 50 -74.4462 51 -74.4462 52 -74.4462 53 -74.4902 54 -74.4902 55 -74.4902 56 -74.4902 57 -74.6243 58 -74.6243 59 -74.6243 60 -74.6243 61 -74.1759 62 -74.1759 63 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0.109E-09 0.218E-12 -.645E-12 -.512E-12 -.178E-14 -.977E-14 0.124E-13 0.464E-11 0.204E-10 -.127E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32309 0.00000 4.06490 -0.005785 -0.000000 0.033555 5.61863 0.00000 5.55756 0.005785 -0.000000 -0.033555 3.06652 0.00000 8.96700 -0.023878 -0.000000 -0.032408 15.87520 0.00000 0.65547 0.023878 -0.000000 0.032408 22.89068 5.08163 8.19428 -0.031119 0.008122 0.023347 15.76846 5.08163 1.49811 0.031119 0.008122 -0.023347 5.90975 3.20706 1.46315 0.031119 -0.008122 -0.023347 13.03197 3.20706 8.15932 -0.031119 -0.008122 0.023347 9.47086 0.00000 4.81123 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.54151 4.14435 4.79375 0.000000 -0.000000 -0.000000 14.40021 4.14435 4.82871 0.000000 -0.000000 -0.000000 19.51771 4.11049 2.43510 0.027262 0.145176 -0.034328 19.14142 4.11049 7.25729 -0.027262 0.145176 0.034328 9.28272 4.17821 7.22233 -0.027262 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21.11805 3.04569 1.59055 0.112469 -0.010651 -0.071612 17.54109 3.04569 8.10184 -0.112469 -0.010651 0.071612 7.68238 5.24301 8.06688 -0.112469 0.010651 0.071612 11.25934 5.24301 1.55559 0.112469 0.010651 -0.071612 22.72842 5.52643 5.10135 -0.090881 0.034762 0.062866 15.93072 5.52643 4.59104 0.090881 0.034762 -0.062866 6.07201 2.76227 4.55608 0.090881 -0.034762 -0.062866 12.86971 2.76227 5.06638 -0.090881 -0.034762 0.062866 3.42112 2.73973 0.18026 -0.076938 -0.044002 0.021970 15.52060 2.73973 9.44220 0.076938 -0.044002 -0.021970 25.37931 5.54896 9.47716 0.076938 0.044002 -0.021970 13.27983 5.54896 0.21523 -0.076938 0.044002 0.021970 0.64684 0.00000 2.10752 0.095556 -0.000000 0.098241 18.29488 0.00000 7.51494 -0.095556 -0.000000 -0.098241 9.78627 0.00000 6.96313 0.042849 -0.000000 -0.141358 9.15545 0.00000 2.65933 -0.042849 -0.000000 0.141358 3.68941 2.85896 6.25664 -0.020726 0.005172 -0.035080 15.25231 2.85896 3.36582 0.020726 0.005172 0.035080 25.11102 5.42974 3.40079 0.020726 -0.005172 0.035080 13.54812 5.42974 6.29160 -0.020726 -0.005172 -0.035080 20.10922 5.87982 1.51589 0.002415 -0.081122 0.024710 18.54992 5.87982 8.17649 -0.002415 -0.081122 -0.024710 8.69121 2.40888 8.14153 -0.002415 0.081122 -0.024710 10.25051 2.40888 1.48093 0.002415 0.081122 0.024710 19.63091 2.31210 6.33398 0.038605 -0.287653 0.117388 19.02823 2.31210 3.35841 -0.038605 -0.287653 -0.117388 9.16952 5.97660 3.32345 -0.038605 0.287653 -0.117388 9.77220 5.97660 6.29901 0.038605 0.287653 0.117388 3.60943 3.08591 3.27050 0.000583 -0.008566 0.045934 15.33229 3.08591 6.35197 -0.000583 -0.008566 -0.045934 25.19100 5.20279 6.38693 -0.000583 0.008566 -0.045934 13.46814 5.20279 3.30546 0.000583 0.008566 0.045934 12.09359 0.00000 8.06964 -0.088087 -0.000000 -0.024478 6.84813 0.00000 1.55283 0.088087 -0.000000 0.024478 1.61749 0.00000 2.31219 -0.051090 -0.000000 0.004279 17.32423 0.00000 7.31027 0.051090 -0.000000 -0.004279 0.17021 0.00000 2.95667 0.100736 -0.000000 0.134135 18.77152 0.00000 6.66579 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1.72801 7.56556 -0.020260 -0.028459 -0.260201 9.85708 1.72801 2.05691 0.020260 -0.028459 0.260201 20.46773 1.78756 6.28103 -0.196911 0.203103 0.011218 18.19140 1.78756 3.41136 0.196911 0.203103 -0.011218 8.33270 6.50114 3.37640 0.196911 -0.203103 -0.011218 10.60902 6.50114 6.24607 -0.196911 -0.203103 0.011218 19.00490 1.73047 6.81555 0.072277 0.135339 0.116757 19.65424 1.73047 2.87683 -0.072277 0.135339 -0.116757 9.79553 6.55822 2.84187 -0.072277 -0.135339 -0.116757 9.14619 6.55822 6.78059 0.072277 -0.135339 0.116757 3.67677 2.10737 3.15001 0.033743 -0.003879 0.042079 15.26495 2.10737 6.47246 -0.033743 -0.003879 -0.042079 25.12366 6.18132 6.50742 -0.033743 0.003879 -0.042079 13.53548 6.18132 3.18497 0.033743 0.003879 0.042079 22.49189 3.33518 2.87549 -0.033120 -0.010719 -0.018181 16.16725 3.33518 6.81690 0.033120 -0.010719 0.018181 6.30854 4.95352 6.78194 0.033120 0.010719 0.018181 12.63318 4.95352 2.84052 -0.033120 0.010719 -0.018181 13.02179 0.00000 7.72523 0.113132 -0.000000 0.014589 5.91993 0.00000 1.89723 -0.113132 -0.000000 -0.014589 12.10962 0.00000 9.04972 0.137215 -0.000000 0.074114 6.83210 0.00000 0.57274 -0.137215 -0.000000 -0.074114 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8838914385 eV energy without entropy= -687.8838914385 energy(sigma->0) = -687.88389144 d Force = 0.5387896E-01[ 0.420E-01, 0.658E-01] d Energy = 0.5883984E-01-0.496E-02 d Force = 0.1066308E+01[ 0.105E+01, 0.108E+01] d Ewald =-0.7649825E+00 0.183E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.058840 1 .order -0.058857 -0.071064 -0.046651 (g-gl).g = 0.316E+00 g.g = 0.220E+00 gl.gl = 0.509E+00 g(Force) = 0.185E+00 g(Stress)= 0.352E-01 ortho = 0.355E-02 gamma = 0.62082 trial = 0.31949 opt step = 0.93000 (harmonic = 0.93000) maximal distance =0.04344204 next E = -687.928482 (d E = -0.10343) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1250153E-01 (-0.2870698E+01) number of electron 560.0000012 magnetization augmentation part 35.1335174 magnetization free energy = -0.675797302138E+03 energy without entropy= -0.675797302138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4012185E-01 (-0.6548159E-01) number of electron 560.0000012 magnetization augmentation part 35.1419312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 0.9764 free energy = -0.675837423988E+03 energy without entropy= -0.675837423988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6850494E-02 (-0.2094915E-02) number of electron 560.0000012 magnetization augmentation part 35.1343842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 1.0869 1.7556 free energy = -0.675830573494E+03 energy without entropy= -0.675830573494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2245067E-02 (-0.9804775E-03) number of electron 560.0000012 magnetization augmentation part 35.1327887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.2904 0.9575 0.9575 free energy = -0.675828328427E+03 energy without entropy= -0.675828328427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1560000E-03 (-0.1561578E-03) number of electron 560.0000012 magnetization augmentation part 35.1329504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.4318 1.0946 1.0946 0.8067 free energy = -0.675828172427E+03 energy without entropy= -0.675828172427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2470888E-04 (-0.6112380E-04) number of electron 560.0000012 magnetization augmentation part 35.1329433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 2.4671 1.2147 1.2147 0.8286 0.8286 free energy = -0.675828197136E+03 energy without entropy= -0.675828197136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1661390E-04 (-0.5874145E-05) number of electron 560.0000012 magnetization augmentation part 35.1331803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 2.2297 2.2297 1.1640 0.9319 0.9729 0.9729 free energy = -0.675828180522E+03 energy without entropy= -0.675828180522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2244560E-05 (-0.1638390E-05) number of electron 560.0000012 magnetization augmentation part 35.1331803 magnetization free energy = -0.675828178278E+03 energy without entropy= -0.675828178278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5455 2 -35.5455 3 -35.1946 4 -35.1946 5 -35.1810 6 -35.1810 7 -35.1810 8 -35.1810 9 -39.6292 10 -39.6558 11 -39.2953 12 -39.2953 13 -39.0326 14 -39.0326 15 -39.0326 16 -39.0326 17 -95.0592 18 -95.0592 19 -95.0592 20 -95.0592 21 -94.8658 22 -94.8658 23 -94.8658 24 -94.8658 25 -93.9311 26 -93.9311 27 -93.7272 28 -93.7272 29 -93.4007 30 -93.4007 31 -93.4007 32 -93.4007 33 -74.4165 34 -74.4165 35 -74.4165 36 -74.4165 37 -74.5221 38 -74.5221 39 -74.5221 40 -74.5221 41 -74.5376 42 -74.5376 43 -74.5376 44 -74.5376 45 -74.6647 46 -74.6646 47 -74.6647 48 -74.6646 49 -74.5384 50 -74.5384 51 -74.5384 52 -74.5384 53 -74.5136 54 -74.5136 55 -74.5136 56 -74.5136 57 -74.5940 58 -74.5940 59 -74.5940 60 -74.5940 61 -74.1301 62 -74.1301 63 -74.1301 64 -74.1301 65 -76.3576 66 -76.3576 67 -75.8598 68 -75.8598 69 -75.3910 70 -75.3910 71 -75.3910 72 -75.3910 73 -74.9076 74 -74.9076 75 -74.9076 76 -74.9076 77 -75.2986 78 -75.2986 79 -75.2986 80 -75.2986 81 -75.2672 82 -75.2672 83 -75.2672 84 -75.2672 85 -75.5213 86 -75.5213 87 -39.4914 88 -39.4914 89 -40.3480 90 -40.3480 91 -38.5588 92 -38.5588 93 -40.2502 94 -40.2502 95 -38.5527 96 -38.5527 97 -38.5527 98 -38.5527 99 -39.0995 100 -39.0994 101 -39.0995 102 -39.0994 103 -38.2005 104 -38.2005 105 -38.2005 106 -38.2005 107 -38.9346 108 -38.9346 109 -38.9346 110 -38.9346 111 -38.8592 112 -38.8593 113 -38.8592 114 -38.8593 115 -39.1209 116 -39.1208 117 -39.1209 118 -39.1208 119 -38.7788 120 -38.7788 121 -38.7788 122 -38.7788 123 -38.5575 124 -38.5574 125 -38.5575 126 -38.5574 127 -39.0026 128 -39.0026 129 -39.1796 130 -39.1796 E-fermi : 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-.232E-03 ----------------------------------------------------------------------------------------------- 0.426E-11 -.188E-10 -.172E-09 0.248E-12 0.338E-12 -.412E-12 0.799E-14 -.124E-13 -.195E-13 -.887E-11 -.549E-11 0.974E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29811 0.00000 4.06315 0.002325 0.000000 0.035106 5.60469 0.00000 5.55059 -0.002325 0.000000 -0.035106 3.05624 0.00000 8.95733 0.002578 0.000000 -0.027453 15.84656 0.00000 0.65642 -0.002578 0.000000 0.027453 22.84187 5.09337 8.18832 -0.019913 0.009854 0.023270 15.73980 5.09337 1.49141 0.019913 0.009854 -0.023270 5.90037 3.21392 1.45842 0.019913 -0.009854 -0.023270 13.00244 3.21392 8.15533 -0.019913 -0.009854 0.023270 9.45140 0.00000 4.80687 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.53168 4.15364 4.79038 0.000000 0.000000 0.000000 14.37112 4.15364 4.82337 0.000000 0.000000 0.000000 19.47809 4.12369 2.42808 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2.83513 -0.043414 0.024634 -0.041457 12.99835 0.00000 7.71217 0.232270 0.000000 0.047091 5.90445 0.00000 1.90158 -0.232270 0.000000 -0.047091 12.08605 0.00000 9.04328 0.209243 0.000000 0.199816 6.81675 0.00000 0.57046 -0.209243 0.000000 -0.199816 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9285823004 eV energy without entropy= -687.9285823004 energy(sigma->0) = -687.92858230 d Force = 0.3691269E-01[-0.640E-02, 0.802E-01] d Energy = 0.4469086E-01-0.778E-02 d Force = 0.1948432E+01[ 0.190E+01, 0.199E+01] d Ewald =-0.1503224E+01 0.345E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4373977E-01 (-0.5601555E+00) number of electron 560.0000022 magnetization augmentation part 35.1132918 magnetization free energy = -0.675871920292E+03 energy without entropy= -0.675871920292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4207652E-02 (-0.1352021E-01) number of electron 560.0000022 magnetization augmentation part 35.1483520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1357 1.1357 free energy = -0.675876127944E+03 energy without entropy= -0.675876127944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2087168E-02 (-0.6906188E-03) number of electron 560.0000022 magnetization augmentation part 35.1627242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 1.1317 1.7082 free energy = -0.675874040775E+03 energy without entropy= -0.675874040775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3899218E-03 (-0.1808470E-03) number of electron 560.0000022 magnetization augmentation part 35.1535409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 2.3122 1.0057 1.0057 free energy = -0.675873650854E+03 energy without entropy= -0.675873650854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.8624629E-06 (-0.3042970E-04) number of electron 560.0000022 magnetization augmentation part 35.1527739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 2.2795 1.1795 1.1795 0.9065 free energy = -0.675873651716E+03 energy without entropy= -0.675873651716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7552990E-05 (-0.7977421E-05) number of electron 560.0000022 magnetization augmentation part 35.1527739 magnetization free energy = -0.675873659269E+03 energy without entropy= -0.675873659269E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5352 2 -35.5352 3 -35.1889 4 -35.1889 5 -35.1762 6 -35.1762 7 -35.1762 8 -35.1762 9 -39.5992 10 -39.6411 11 -39.2776 12 -39.2776 13 -39.0190 14 -39.0190 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0.144812 -0.052140 0.071922 3.11760 2.09668 6.02608 -0.181345 -0.121962 -0.126502 15.76022 2.09668 3.58100 0.181345 -0.121962 0.126502 25.58676 6.21617 3.61375 0.181345 0.121962 0.126502 12.94414 6.21617 6.05884 -0.181345 0.121962 -0.126502 21.01581 6.08788 1.44254 -0.031983 -0.019205 0.104732 17.51508 6.08788 8.23004 0.031983 -0.019205 -0.104732 7.68854 2.22497 8.19729 0.031983 0.019205 -0.104732 11.18927 2.22497 1.40979 -0.031983 0.019205 0.104732 19.65375 6.55517 2.12791 0.100472 0.057404 0.176545 18.87715 6.55517 7.54467 -0.100472 0.057404 -0.176545 9.05061 1.75768 7.51192 -0.100472 -0.057404 -0.176545 9.82721 1.75768 2.09516 0.100472 -0.057404 0.176545 20.39153 1.79986 6.26910 -0.046344 0.111800 0.002324 18.13937 1.79986 3.40349 0.046344 0.111800 -0.002324 8.31283 6.51299 3.37073 0.046344 -0.111800 -0.002324 10.56499 6.51299 6.23634 -0.046344 -0.111800 0.002324 18.94155 1.76696 6.83784 0.067279 0.046298 0.089257 19.58934 1.76696 2.83474 -0.067279 0.046298 -0.089257 9.76280 6.54590 2.80199 -0.067279 -0.046298 -0.089257 9.11501 6.54590 6.80509 0.067279 -0.046298 0.089257 3.66625 2.11433 3.15267 0.016304 -0.002666 0.023797 15.21157 2.11433 6.45441 -0.016304 -0.002666 -0.023797 25.03811 6.19853 6.48717 -0.016304 0.002666 -0.023797 13.49278 6.19853 3.18542 0.016304 0.002666 0.023797 22.41155 3.33838 2.86479 -0.023087 -0.034495 -0.032155 16.11934 3.33838 6.80779 0.023087 -0.034495 0.032155 6.29281 4.97448 6.77504 0.023087 0.034495 0.032155 12.58501 4.97448 2.83204 -0.023087 0.034495 -0.032155 12.98472 0.00000 7.70450 0.169991 -0.000000 0.073465 5.89309 0.00000 1.90258 -0.169991 -0.000000 -0.073465 12.07268 0.00000 9.03918 0.209587 -0.000000 0.137520 6.80513 0.00000 0.56790 -0.209587 -0.000000 -0.137520 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9854586265 eV energy without entropy= -687.9854586265 energy(sigma->0) = -687.98545863 d Force = 0.4891709E-01[ 0.392E-01, 0.586E-01] d Energy = 0.5687633E-01-0.796E-02 d Force =-0.1189497E+02[-0.119E+02,-0.119E+02] d Ewald =-0.5435682E+01-0.646E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.056876 1 .order -0.056968 -0.068922 -0.045013 (g-gl).g = 0.312E+00 g.g = 0.373E+00 gl.gl = 0.220E+00 g(Force) = 0.333E+00 g(Stress)= 0.398E-01 ortho = 0.759E-03 gamma = 1.41705 trial = 0.18447 opt step = 0.53176 (harmonic = 0.53176) maximal distance =0.04135169 next E = -688.027921 (d E = -0.09934) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1406331E-01 (-0.1985019E+01) number of electron 560.0000041 magnetization augmentation part 35.1154521 magnetization free energy = -0.675887715023E+03 energy without entropy= -0.675887715023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1491869E-01 (-0.4818709E-01) number of electron 560.0000041 magnetization augmentation part 35.1815377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 1.1385 free energy = -0.675902633710E+03 energy without entropy= -0.675902633710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7375017E-02 (-0.2400966E-02) number of electron 560.0000041 magnetization augmentation part 35.2073414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 1.1291 1.7255 free energy = -0.675895258693E+03 energy without entropy= -0.675895258693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1412339E-02 (-0.6474602E-03) number of electron 560.0000041 magnetization augmentation part 35.1899408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 2.2989 1.0052 1.0052 free energy = -0.675893846353E+03 energy without entropy= -0.675893846353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.1479281E-04 (-0.1061994E-03) number of electron 560.0000041 magnetization augmentation part 35.1883967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 2.2677 1.1855 1.1855 0.9067 free energy = -0.675893831561E+03 energy without entropy= -0.675893831561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1496834E-04 (-0.2876145E-04) number of electron 560.0000041 magnetization augmentation part 35.1878865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.3227 1.3948 1.3948 0.8533 0.8533 free energy = -0.675893846529E+03 energy without entropy= -0.675893846529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2161425E-05 (-0.3366802E-05) number of electron 560.0000041 magnetization augmentation part 35.1878865 magnetization free energy = -0.675893848690E+03 energy without entropy= -0.675893848690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5150 2 -35.5150 3 -35.1775 4 -35.1775 5 -35.1681 6 -35.1681 7 -35.1681 8 -35.1681 9 -39.5405 10 -39.6096 11 -39.2456 12 -39.2456 13 -38.9926 14 -38.9926 15 -38.9926 16 -38.9926 17 -95.0342 18 -95.0342 19 -95.0342 20 -95.0342 21 -94.8463 22 -94.8463 23 -94.8463 24 -94.8463 25 -93.9215 26 -93.9215 27 -93.6827 28 -93.6827 29 -93.4031 30 -93.4031 31 -93.4031 32 -93.4031 33 -74.3731 34 -74.3731 35 -74.3731 36 -74.3731 37 -74.5303 38 -74.5303 39 -74.5303 40 -74.5303 41 -74.5644 42 -74.5644 43 -74.5644 44 -74.5644 45 -74.6100 46 -74.6100 47 -74.6100 48 -74.6100 49 -74.5175 50 -74.5175 51 -74.5175 52 -74.5175 53 -74.5277 54 -74.5277 55 -74.5277 56 -74.5277 57 -74.5498 58 -74.5498 59 -74.5498 60 -74.5498 61 -74.1449 62 -74.1449 63 -74.1449 64 -74.1449 65 -76.2233 66 -76.2233 67 -75.7580 68 -75.7580 69 -75.3720 70 -75.3720 71 -75.3720 72 -75.3720 73 -74.9013 74 -74.9013 75 -74.9013 76 -74.9013 77 -75.2764 78 -75.2764 79 -75.2764 80 -75.2764 81 -75.2437 82 -75.2437 83 -75.2437 84 -75.2437 85 -75.4917 86 -75.4917 87 -39.3982 88 -39.3982 89 -40.2264 90 -40.2264 91 -38.4331 92 -38.4331 93 -39.9674 94 -39.9674 95 -38.5234 96 -38.5234 97 -38.5234 98 -38.5234 99 -39.0314 100 -39.0313 101 -39.0314 102 -39.0313 103 -38.2100 104 -38.2099 105 -38.2100 106 -38.2099 107 -38.8427 108 -38.8427 109 -38.8427 110 -38.8427 111 -38.9692 112 -38.9692 113 -38.9692 114 -38.9692 115 -39.2057 116 -39.2056 117 -39.2057 118 -39.2056 119 -38.7741 120 -38.7740 121 -38.7741 122 -38.7740 123 -38.5153 124 -38.5152 125 -38.5153 126 -38.5152 127 -38.9106 128 -38.9106 129 -39.1072 130 -39.1072 E-fermi : 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0.821E-07 -.146E-02 ----------------------------------------------------------------------------------------------- -.656E-10 -.586E-10 -.131E-09 0.387E-12 -.104E-12 -.682E-12 0.266E-14 0.195E-13 0.231E-13 0.102E-12 -.422E-11 0.427E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24996 0.00000 4.05928 0.002199 -0.000000 0.040092 5.58080 0.00000 5.53525 -0.002199 -0.000000 -0.040092 3.04109 0.00000 8.93418 0.007568 -0.000000 -0.031620 15.78967 0.00000 0.66035 -0.007568 -0.000000 0.031620 22.75151 5.10388 8.17557 -0.015073 0.013266 0.019628 15.68377 5.10388 1.48356 0.015073 0.013266 -0.019628 5.88151 3.21946 1.45125 0.015073 -0.013266 -0.019628 12.94925 3.21946 8.14327 -0.015073 -0.013266 0.019628 9.41538 0.00000 4.79726 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.51426 4.16167 4.78111 0.000000 -0.000000 0.000000 14.31651 4.16167 4.81341 0.000000 -0.000000 0.000000 19.40351 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0.024053 0.056546 -0.006818 8.36752 6.90303 0.32898 0.024053 -0.056546 -0.006818 10.46325 6.90303 9.26555 -0.024053 -0.056546 0.006818 21.00570 3.05616 1.59085 -0.061826 -0.013394 -0.035197 17.42958 3.05616 8.06828 0.061826 -0.013394 0.035197 7.62732 5.26718 8.03598 0.061826 0.013394 0.035197 11.20345 5.26718 1.55854 -0.061826 0.013394 -0.035197 22.59308 5.55429 5.08934 0.171065 -0.072349 -0.029764 15.84220 5.55429 4.56979 -0.171065 -0.072349 0.029764 6.03994 2.76905 4.53749 -0.171065 0.072349 0.029764 12.79082 2.76905 5.05704 0.171065 0.072349 -0.029764 3.40338 2.73911 0.18162 0.108183 -0.054532 0.002575 15.42739 2.73911 9.41290 -0.108183 -0.054532 -0.002575 25.22964 5.58423 9.44520 -0.108183 0.054532 -0.002575 13.20564 5.58423 0.21393 0.108183 0.054532 0.002575 0.66143 0.00000 2.13382 -0.100132 -0.000000 -0.106050 18.16934 0.00000 7.46071 0.100132 -0.000000 0.106050 9.74628 0.00000 6.94380 -0.474111 -0.000000 0.128193 9.08449 0.00000 2.65072 0.474111 -0.000000 -0.128193 3.67292 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4.98472 6.76832 -0.013874 0.052994 0.015138 12.54971 4.98472 2.82620 0.013874 0.052994 -0.015138 12.95905 0.00000 7.69007 0.056928 -0.000000 0.122039 5.87172 0.00000 1.90445 -0.056928 -0.000000 -0.122039 12.04749 0.00000 9.03146 0.209674 -0.000000 0.022337 6.78328 0.00000 0.56307 -0.209674 -0.000000 -0.022337 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0272269194 eV energy without entropy= -688.0272269194 energy(sigma->0) = -688.02722692 d Force = 0.3890054E-01[ 0.399E-02, 0.738E-01] d Energy = 0.4176829E-01-0.287E-02 d Force =-0.2258626E+02[-0.227E+02,-0.225E+02] d Ewald =-0.1046577E+02-0.121E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2692922E-01 (-0.4140143E+00) number of electron 560.0000043 magnetization augmentation part 35.1517228 magnetization free energy = -0.675920775747E+03 energy without entropy= -0.675920775747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2391017E-02 (-0.1087116E-01) number of electron 560.0000043 magnetization augmentation part 35.1898822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 1.1823 free energy = -0.675923166764E+03 energy without entropy= -0.675923166764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1473638E-02 (-0.5202263E-03) number of electron 560.0000043 magnetization augmentation part 35.2023004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 1.0741 1.7752 free energy = -0.675921693126E+03 energy without entropy= -0.675921693126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2154557E-03 (-0.1481384E-03) number of electron 560.0000043 magnetization augmentation part 35.1934348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.1753 1.0350 1.0350 free energy = -0.675921477671E+03 energy without entropy= -0.675921477671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.4237183E-05 (-0.1881055E-04) number of electron 560.0000043 magnetization augmentation part 35.1930355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 2.2848 1.2044 1.2044 0.9321 free energy = -0.675921481908E+03 energy without entropy= -0.675921481908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5734553E-05 (-0.4960502E-05) number of electron 560.0000043 magnetization augmentation part 35.1930355 magnetization free energy = -0.675921487642E+03 energy without entropy= -0.675921487642E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5175 2 -35.5175 3 -35.1694 4 -35.1694 5 -35.1662 6 -35.1662 7 -35.1662 8 -35.1662 9 -39.5331 10 -39.5839 11 -39.2298 12 -39.2298 13 -38.9672 14 -38.9672 15 -38.9672 16 -38.9672 17 -95.0285 18 -95.0285 19 -95.0285 20 -95.0285 21 -94.8325 22 -94.8325 23 -94.8325 24 -94.8325 25 -93.9243 26 -93.9243 27 -93.6761 28 -93.6761 29 -93.4120 30 -93.4120 31 -93.4120 32 -93.4120 33 -74.3751 34 -74.3751 35 -74.3751 36 -74.3751 37 -74.5047 38 -74.5047 39 -74.5047 40 -74.5047 41 -74.5453 42 -74.5453 43 -74.5453 44 -74.5453 45 -74.6225 46 -74.6225 47 -74.6225 48 -74.6225 49 -74.4901 50 -74.4901 51 -74.4901 52 -74.4901 53 -74.5192 54 -74.5192 55 -74.5192 56 -74.5192 57 -74.5608 58 -74.5608 59 -74.5608 60 -74.5608 61 -74.1392 62 -74.1392 63 -74.1392 64 -74.1392 65 -76.1897 66 -76.1897 67 -75.7171 68 -75.7171 69 -75.3612 70 -75.3612 71 -75.3612 72 -75.3612 73 -74.8960 74 -74.8960 75 -74.8960 76 -74.8960 77 -75.2464 78 -75.2464 79 -75.2464 80 -75.2464 81 -75.2356 82 -75.2356 83 -75.2356 84 -75.2356 85 -75.5030 86 -75.5030 87 -39.3567 88 -39.3567 89 -40.1835 90 -40.1835 91 -38.3352 92 -38.3352 93 -39.9723 94 -39.9723 95 -38.5023 96 -38.5023 97 -38.5023 98 -38.5023 99 -39.0005 100 -39.0004 101 -39.0005 102 -39.0004 103 -38.1787 104 -38.1786 105 -38.1787 106 -38.1786 107 -38.8509 108 -38.8509 109 -38.8509 110 -38.8509 111 -38.9093 112 -38.9093 113 -38.9093 114 -38.9093 115 -39.1551 116 -39.1551 117 -39.1551 118 -39.1551 119 -38.7652 120 -38.7652 121 -38.7652 122 -38.7652 123 -38.4994 124 -38.4993 125 -38.4994 126 -38.4993 127 -38.8884 128 -38.8884 129 -39.0975 130 -39.0975 E-fermi : -0.2674 XC(G=0): -8.4558 alpha+bet : -7.5836 Fermi energy: -0.2673946701 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2347 2.00000 2 -28.2347 2.00000 3 -27.9046 2.00000 4 -27.9041 2.00000 5 -27.8944 2.00000 6 -27.8939 2.00000 7 -27.8873 2.00000 8 -27.8872 2.00000 9 -23.4492 2.00000 10 -23.4406 2.00000 11 -23.3846 2.00000 12 -23.3823 2.00000 13 -23.2362 2.00000 14 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5.52768 4.66082 -0.099254 0.066148 -0.008475 7.52336 2.79768 4.62881 -0.099254 -0.066148 -0.008475 11.29299 2.79768 4.95813 0.099254 -0.066148 0.008475 16.88540 2.76272 9.43648 -0.007490 -0.030877 0.009320 21.52074 2.76272 0.21447 0.007490 -0.030877 -0.009320 11.72585 5.56263 0.18246 0.007490 0.030877 -0.009320 7.09051 5.56263 9.40448 -0.007490 0.030877 0.009320 3.90996 0.00000 2.62122 -0.003607 -0.000000 0.037920 14.90639 0.00000 6.96572 0.003607 -0.000000 -0.037920 2.14273 0.00000 5.89429 -0.045420 -0.000000 -0.014033 16.67362 0.00000 3.69265 0.045420 -0.000000 0.014033 22.96205 6.51620 1.37741 0.027184 0.035361 0.004324 15.44408 6.51620 8.27354 -0.027184 0.035361 -0.004324 5.64919 1.80915 8.24154 -0.027184 -0.035361 -0.004324 13.16716 1.80915 1.34541 0.027184 -0.035361 0.004324 20.29529 3.81347 8.79521 -0.060839 -0.053042 0.060189 18.11084 3.81347 0.85574 0.060839 -0.053042 -0.060189 8.31595 4.51188 0.82374 0.060839 0.053042 -0.060189 10.50040 4.51188 8.76320 -0.060839 0.053042 0.060189 20.67086 4.51815 4.00324 -0.034420 0.077289 0.097312 17.73527 4.51815 5.64771 0.034420 0.077289 -0.097312 7.94038 3.80721 5.61570 0.034420 -0.077289 -0.097312 10.87597 3.80721 3.97124 -0.034420 -0.077289 0.097312 20.55182 5.22043 6.33995 -0.118299 -0.020000 0.052727 17.85432 5.22043 3.31100 0.118299 -0.020000 -0.052727 8.05942 3.10492 3.27900 0.118299 0.020000 -0.052727 10.75693 3.10492 6.30794 -0.118299 0.020000 0.052727 20.66655 6.90208 4.58156 -0.065861 0.018120 -0.085272 17.73958 6.90208 5.06938 0.065861 0.018120 0.085272 7.94469 1.42327 5.03738 0.065861 -0.018120 0.085272 10.87166 1.42327 4.54956 -0.065861 -0.018120 -0.085272 20.25006 1.42030 9.29283 -0.025089 0.034681 -0.004236 18.15608 1.42030 0.35812 0.025089 0.034681 0.004236 8.36118 6.90505 0.32611 0.025089 -0.034681 0.004236 10.45517 6.90505 9.26083 -0.025089 -0.034681 -0.004236 20.99061 3.05624 1.58924 -0.078496 0.011554 0.043965 17.41552 3.05624 8.06171 0.078496 0.011554 -0.043965 7.62063 5.26912 8.02970 0.078496 -0.011554 -0.043965 11.19572 5.26912 1.55724 -0.078496 -0.011554 0.043965 22.57724 5.55540 5.08547 0.203680 -0.046878 -0.027943 15.82890 5.55540 4.56548 -0.203680 -0.046878 0.027943 6.03401 2.76996 4.53347 -0.203680 0.046878 0.027943 12.78235 2.76996 5.05347 0.203680 0.046878 -0.027943 3.40117 2.73726 0.18175 0.193944 -0.040344 0.007296 15.41519 2.73726 9.40519 -0.193944 -0.040344 -0.007296 25.21008 5.58810 9.43719 -0.193944 0.040344 -0.007296 13.19606 5.58810 0.21376 0.193944 0.040344 0.007296 0.66225 0.00000 2.13570 -0.057773 -0.000000 -0.084469 18.15410 0.00000 7.45124 0.057773 -0.000000 0.084469 9.73537 0.00000 6.93868 -0.156496 -0.000000 0.060856 9.08098 0.00000 2.64826 0.156496 -0.000000 -0.060856 3.67098 2.87821 6.23248 -0.050636 -0.094149 0.038841 15.14537 2.87821 3.35446 0.050636 -0.094149 -0.038841 24.94026 5.44715 3.38646 0.050636 0.094149 -0.038841 13.46587 5.44715 6.26449 -0.050636 0.094149 0.038841 19.97567 5.89687 1.53524 -0.098020 0.071794 0.007019 18.43046 5.89687 8.11571 0.098020 0.071794 -0.007019 8.63557 2.42848 8.08371 0.098020 -0.071794 -0.007019 10.18078 2.42848 1.50323 -0.098020 -0.071794 0.007019 19.50016 2.34353 6.33710 -0.114392 0.077530 -0.051492 18.90597 2.34353 3.31385 0.114392 0.077530 0.051492 9.11108 5.98182 3.28185 0.114392 -0.077530 0.051492 9.70527 5.98182 6.30509 -0.114392 -0.077530 -0.051492 3.58154 3.09697 3.25968 -0.022929 0.022374 0.053704 15.23482 3.09697 6.32726 0.022929 0.022374 -0.053704 25.02971 5.22839 6.35927 0.022929 -0.022374 -0.053704 13.37643 5.22839 3.29168 -0.022929 -0.022374 0.053704 12.02517 0.00000 8.04435 0.022508 -0.000000 0.014066 6.79119 0.00000 1.54259 -0.022508 -0.000000 -0.014066 1.63754 0.00000 2.31651 -0.066090 -0.000000 0.096170 17.17881 0.00000 7.27043 0.066090 -0.000000 -0.096170 0.19349 0.00000 2.98967 0.177989 -0.000000 0.132913 18.62286 0.00000 6.59727 -0.177989 -0.000000 -0.132913 10.66733 0.00000 7.36023 -0.004760 -0.000000 -0.174165 8.14903 0.00000 2.22671 0.004760 -0.000000 0.174165 9.11759 0.00000 7.69142 -0.056483 -0.000000 -0.066710 9.69876 0.00000 1.89552 0.056483 -0.000000 0.066710 4.30504 2.53084 6.92681 0.103629 0.067480 0.023849 14.51132 2.53084 2.66013 -0.103629 0.067480 -0.023849 24.30621 5.79451 2.69213 -0.103629 -0.067480 -0.023849 14.09993 5.79451 6.95882 0.103629 -0.067480 0.023849 3.10939 2.10051 6.00799 -0.056889 0.055411 -0.067422 15.70696 2.10051 3.57895 0.056889 0.055411 0.067422 25.50185 6.22485 3.61095 0.056889 -0.055411 0.067422 12.90428 6.22485 6.03999 -0.056889 -0.055411 -0.067422 20.94946 6.08868 1.44502 -0.096240 -0.013030 0.113764 17.45667 6.08868 8.20593 0.096240 -0.013030 -0.113764 7.66178 2.23668 8.17392 0.096240 0.013030 -0.113764 11.15457 2.23668 1.41302 -0.096240 0.013030 0.113764 19.59564 6.54711 2.16040 0.144769 0.051790 0.091255 18.81049 6.54711 7.49055 -0.144769 0.051790 -0.091255 9.01560 1.77825 7.45855 -0.144769 -0.051790 -0.091255 9.80075 1.77825 2.12839 0.144769 -0.051790 0.091255 20.31875 1.81058 6.25529 0.083977 -0.008423 0.002018 18.08739 1.81058 3.39566 -0.083977 -0.008423 -0.002018 8.29250 6.51477 3.36366 -0.083977 0.008423 -0.002018 10.52385 6.51477 6.22328 0.083977 0.008423 0.002018 18.88140 1.79465 6.85324 -0.081415 -0.192301 0.210283 19.52474 1.79465 2.79771 0.081415 -0.192301 -0.210283 9.72984 6.53070 2.76570 0.081415 0.192301 -0.210283 9.08651 6.53070 6.82124 -0.081415 0.192301 0.210283 3.65636 2.11801 3.15248 0.010803 -0.000456 0.019728 15.15999 2.11801 6.43446 -0.010803 -0.000456 -0.019728 24.95489 6.20734 6.46646 -0.010803 0.000456 -0.019728 13.45125 6.20734 3.18448 0.010803 0.000456 0.019728 22.33367 3.33724 2.85488 0.025070 -0.053563 -0.005412 16.07246 3.33724 6.79607 -0.025070 -0.053563 0.005412 6.27757 4.98811 6.76407 -0.025070 0.053563 0.005412 12.53878 4.98811 2.82287 0.025070 0.053563 -0.005412 12.95241 0.00000 7.68382 -0.024880 -0.000000 0.128524 5.86394 0.00000 1.90312 0.024880 -0.000000 -0.128524 12.04271 0.00000 9.02625 0.178919 -0.000000 -0.024811 6.77364 0.00000 0.56069 -0.178919 -0.000000 0.024811 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0661644736 eV energy without entropy= -688.0661644736 energy(sigma->0) = -688.06616447 d Force = 0.3936577E-01[ 0.293E-01, 0.494E-01] d Energy = 0.3893755E-01 0.428E-03 d Force =-0.5388193E+01[-0.543E+01,-0.535E+01] d Ewald = 0.2202936E+01-0.759E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038938 1 .order -0.039008 -0.049183 -0.028834 (g-gl).g = 0.198E+00 g.g = 0.196E+00 gl.gl = 0.373E+00 g(Force) = 0.189E+00 g(Stress)= 0.720E-02 ortho =-0.383E-02 gamma = 0.53099 trial = 0.25393 opt step = 0.61375 (harmonic = 0.61375) maximal distance =0.02677412 next E = -688.086664 (d E = -0.05944) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2920392E-02 (-0.8299463E+00) number of electron 560.0000049 magnetization augmentation part 35.1418182 magnetization free energy = -0.675924402299E+03 energy without entropy= -0.675924402299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4725575E-02 (-0.2184259E-01) number of electron 560.0000049 magnetization augmentation part 35.1958518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 1.1825 free energy = -0.675929127875E+03 energy without entropy= -0.675929127875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2935398E-02 (-0.1046619E-02) number of electron 560.0000049 magnetization augmentation part 35.2131109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 1.0713 1.7823 free energy = -0.675926192476E+03 energy without entropy= -0.675926192476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4477216E-03 (-0.3006408E-03) number of electron 560.0000049 magnetization augmentation part 35.2004864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 2.1745 1.0337 1.0337 free energy = -0.675925744755E+03 energy without entropy= -0.675925744755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1316730E-05 (-0.3839029E-04) number of electron 560.0000049 magnetization augmentation part 35.1999824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 2.2866 1.2035 1.2035 0.9300 free energy = -0.675925743438E+03 energy without entropy= -0.675925743438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.6018177E-05 (-0.1035723E-04) number of electron 560.0000049 magnetization augmentation part 35.1988907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.1616 1.5756 1.1820 0.9422 0.9422 free energy = -0.675925749456E+03 energy without entropy= -0.675925749456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2220244E-05 (-0.1380939E-05) number of electron 560.0000049 magnetization augmentation part 35.1988907 magnetization free energy = -0.675925747236E+03 energy without entropy= -0.675925747236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5233 2 -35.5233 3 -35.1574 4 -35.1574 5 -35.1628 6 -35.1628 7 -35.1628 8 -35.1628 9 -39.5241 10 -39.5458 11 -39.2080 12 -39.2080 13 -38.9297 14 -38.9297 15 -38.9297 16 -38.9297 17 -95.0205 18 -95.0205 19 -95.0205 20 -95.0205 21 -94.8115 22 -94.8115 23 -94.8115 24 -94.8115 25 -93.9296 26 -93.9296 27 -93.6672 28 -93.6672 29 -93.4248 30 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-0.010268 0.025933 -0.022970 24.92706 6.20951 6.45603 -0.010268 -0.025933 -0.022970 13.43778 6.20951 3.18332 0.010268 -0.025933 0.022970 22.30776 3.33529 2.84974 0.040667 -0.054421 0.008177 16.05708 3.33529 6.78962 -0.040667 -0.054421 -0.008177 6.27263 4.99292 6.75803 -0.040667 0.054421 -0.008177 12.52330 4.99292 2.81816 0.040667 0.054421 0.008177 12.94300 0.00000 7.67496 -0.137012 -0.000000 0.135934 5.85292 0.00000 1.90123 0.137012 -0.000000 -0.135934 12.03592 0.00000 9.01886 0.134310 -0.000000 -0.091119 6.76000 0.00000 0.55733 -0.134310 -0.000000 0.091119 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0864637660 eV energy without entropy= -688.0864637660 energy(sigma->0) = -688.08646377 d Force = 0.2157136E-01[ 0.159E-02, 0.416E-01] d Energy = 0.2029929E-01 0.127E-02 d Force =-0.7778147E+01[-0.786E+01,-0.770E+01] d Ewald = 0.2986300E+01-0.108E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2786988E-01 (-0.5791056E+00) number of electron 560.0000054 magnetization augmentation part 35.1491200 magnetization free energy = -0.675953619335E+03 energy without entropy= -0.675953619335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4728014E-02 (-0.1607009E-01) number of electron 560.0000054 magnetization augmentation part 35.1946445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 0.9977 free energy = -0.675958347350E+03 energy without entropy= -0.675958347350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1813549E-02 (-0.5974527E-03) number of electron 560.0000054 magnetization augmentation part 35.2015559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 1.0794 1.6738 free energy = -0.675956533801E+03 energy without entropy= -0.675956533801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2845043E-03 (-0.2755091E-03) number of electron 560.0000054 magnetization augmentation part 35.1927909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.1125 0.9525 0.9525 free energy = -0.675956249297E+03 energy without entropy= -0.675956249297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.8017327E-05 (-0.3734118E-04) number of electron 560.0000054 magnetization augmentation part 35.1931374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 2.4227 0.9232 1.0876 1.0876 free energy = -0.675956257314E+03 energy without entropy= -0.675956257314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1173613E-04 (-0.1200584E-04) number of electron 560.0000054 magnetization augmentation part 35.1931933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 2.7671 1.1913 1.1913 0.9882 0.9882 free energy = -0.675956269050E+03 energy without entropy= -0.675956269050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1587752E-05 (-0.1337146E-05) number of electron 560.0000054 magnetization augmentation part 35.1931933 magnetization free energy = -0.675956270638E+03 energy without entropy= -0.675956270638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5099 2 -35.5099 3 -35.1513 4 -35.1513 5 -35.1530 6 -35.1530 7 -35.1530 8 -35.1530 9 -39.4938 10 -39.5692 11 -39.1819 12 -39.1819 13 -38.9139 14 -38.9139 15 -38.9139 16 -38.9139 17 -95.0223 18 -95.0223 19 -95.0223 20 -95.0223 21 -94.8194 22 -94.8194 23 -94.8194 24 -94.8194 25 -93.9195 26 -93.9195 27 -93.6472 28 -93.6472 29 -93.4157 30 -93.4157 31 -93.4157 32 -93.4157 33 -74.3717 34 -74.3717 35 -74.3717 36 -74.3717 37 -74.4832 38 -74.4832 39 -74.4832 40 -74.4832 41 -74.5228 42 -74.5228 43 -74.5228 44 -74.5228 45 -74.6264 46 -74.6264 47 -74.6264 48 -74.6264 49 -74.4864 50 -74.4864 51 -74.4864 52 -74.4864 53 -74.5080 54 -74.5080 55 -74.5080 56 -74.5080 57 -74.5704 58 -74.5704 59 -74.5704 60 -74.5704 61 -74.1236 62 -74.1236 63 -74.1236 64 -74.1236 65 -76.1315 66 -76.1315 67 -75.6410 68 -75.6410 69 -75.3284 70 -75.3284 71 -75.3284 72 -75.3284 73 -74.8912 74 -74.8912 75 -74.8912 76 -74.8912 77 -75.1767 78 -75.1767 79 -75.1767 80 -75.1767 81 -75.2147 82 -75.2147 83 -75.2147 84 -75.2147 85 -75.5085 86 -75.5085 87 -39.2854 88 -39.2854 89 -40.0772 90 -40.0772 91 -38.1924 92 -38.1924 93 -39.9206 94 -39.9206 95 -38.4493 96 -38.4493 97 -38.4493 98 -38.4493 99 -38.9756 100 -38.9755 101 -38.9756 102 -38.9755 103 -38.1620 104 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15.20881 3.09905 6.30920 0.036064 -0.024439 -0.026711 24.98671 5.23123 6.33916 0.036064 0.024439 -0.026711 13.35088 5.23123 3.28594 -0.036064 0.024439 0.026711 12.00503 0.00000 8.02736 0.132774 0.000000 0.052301 6.77676 0.00000 1.53783 -0.132774 0.000000 -0.052301 1.64077 0.00000 2.32014 -0.084736 0.000000 0.034326 17.14102 0.00000 7.24505 0.084736 0.000000 -0.034326 0.20944 0.00000 3.00299 0.152571 0.000000 0.057942 18.57235 0.00000 6.56219 -0.152571 0.000000 -0.057942 10.65437 0.00000 7.34805 -0.294516 0.000000 -0.235772 8.12742 0.00000 2.21713 0.294516 0.000000 0.235772 9.08885 0.00000 7.66831 -0.074484 0.000000 0.041479 9.69293 0.00000 1.89687 0.074484 0.000000 -0.041479 4.30433 2.53738 6.91573 0.012437 0.037407 -0.040256 14.47746 2.53738 2.64945 -0.012437 0.037407 0.040256 24.25537 5.79291 2.67941 -0.012437 -0.037407 0.040256 14.08223 5.79291 6.94569 0.012437 -0.037407 -0.040256 3.10217 2.10421 5.98925 -0.014069 0.057146 -0.016788 15.67962 2.10421 3.57593 0.014069 0.057146 0.016788 25.45752 6.22607 3.60589 0.014069 -0.057146 0.016788 12.88008 6.22607 6.01922 -0.014069 -0.057146 -0.016788 20.91042 6.08592 1.44712 -0.140210 -0.024835 0.091634 17.42717 6.08592 8.17798 0.140210 -0.024835 -0.091634 7.64927 2.24437 8.14802 0.140210 0.024835 -0.091634 11.13252 2.24437 1.41716 -0.140210 0.024835 0.091634 19.57053 6.54007 2.18269 0.106717 0.095038 0.090462 18.76706 6.54007 7.44242 -0.106717 0.095038 -0.090462 8.98916 1.79022 7.41246 -0.106717 -0.095038 -0.090462 9.79263 1.79022 2.15273 0.106717 -0.095038 0.090462 20.28084 1.81691 6.23947 -0.127863 0.101803 0.026594 18.05676 1.81691 3.38564 0.127863 0.101803 -0.026594 8.27886 6.51337 3.35568 0.127863 -0.101803 -0.026594 10.50293 6.51337 6.20951 -0.127863 -0.101803 0.026594 18.84514 1.80625 6.86580 0.104376 -0.074432 0.049967 19.49246 1.80625 2.75930 -0.104376 -0.074432 -0.049967 9.71455 6.52403 2.72934 -0.104376 0.074432 -0.049967 9.06723 6.52403 6.83584 0.104376 0.074432 0.049967 3.65130 2.11960 3.15100 0.013858 0.024952 0.023507 15.13049 2.11960 6.41418 -0.013858 0.024952 -0.023507 24.90839 6.21069 6.44414 -0.013858 -0.024952 -0.023507 13.42920 6.21069 3.18096 0.013858 -0.024952 0.023507 22.29139 3.33285 2.84285 0.018072 -0.043723 -0.003633 16.04621 3.33285 6.78225 -0.018072 -0.043723 0.003633 6.26830 4.99744 6.75229 -0.018072 0.043723 0.003633 12.51349 4.99744 2.81289 0.018072 0.043723 -0.003633 12.93474 0.00000 7.66826 -0.085857 0.000000 0.093283 5.84705 0.00000 1.89692 0.085857 0.000000 -0.093283 12.03348 0.00000 9.01002 0.104143 0.000000 -0.051163 6.74831 0.00000 0.55516 -0.104143 0.000000 0.051163 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1302050789 eV energy without entropy= -688.1302050789 energy(sigma->0) = -688.13020508 d Force = 0.4391467E-01[ 0.304E-01, 0.575E-01] d Energy = 0.4374131E-01 0.173E-03 d Force = 0.9164217E+01[ 0.912E+01, 0.920E+01] d Ewald = 0.1697671E+02-0.781E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.043741 1 .order -0.043701 -0.056893 -0.030510 (g-gl).g = 0.178E+00 g.g = 0.182E+00 gl.gl = 0.196E+00 g(Force) = 0.180E+00 g(Stress)= 0.179E-02 ortho = 0.321E-03 gamma = 0.91012 trial = 0.31223 opt step = 0.67331 (harmonic = 0.67331) maximal distance =0.03158616 next E = -688.147807 (d E = -0.06134) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1228185E-02 (-0.7732736E+00) number of electron 560.0000057 magnetization augmentation part 35.1356721 magnetization free energy = -0.675955040865E+03 energy without entropy= -0.675955040865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6274947E-02 (-0.2152143E-01) number of electron 560.0000057 magnetization augmentation part 35.1884133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 1.0014 free energy = -0.675961315812E+03 energy without entropy= -0.675961315812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2435008E-02 (-0.7973419E-03) number of electron 560.0000057 magnetization augmentation part 35.1962907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 1.0769 1.6662 free energy = -0.675958880804E+03 energy without entropy= -0.675958880804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3850912E-03 (-0.3630448E-03) number of electron 560.0000057 magnetization augmentation part 35.1863292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.0986 0.9509 0.9509 free energy = -0.675958495712E+03 energy without entropy= -0.675958495712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.7094051E-05 (-0.4944422E-04) number of electron 560.0000057 magnetization augmentation part 35.1865460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.4088 0.9250 1.0870 1.0870 free energy = -0.675958502806E+03 energy without entropy= -0.675958502806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1308219E-04 (-0.1541557E-04) number of electron 560.0000057 magnetization augmentation part 35.1867397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 2.7443 1.1932 1.1932 0.9930 0.9930 free energy = -0.675958515889E+03 energy without entropy= -0.675958515889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1009073E-05 (-0.1802758E-05) number of electron 560.0000057 magnetization augmentation part 35.1867397 magnetization free energy = -0.675958516898E+03 energy without entropy= -0.675958516898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4915 2 -35.4915 3 -35.1439 4 -35.1439 5 -35.1402 6 -35.1402 7 -35.1402 8 -35.1402 9 -39.4583 10 -39.5997 11 -39.1504 12 -39.1504 13 -38.8974 14 -38.8974 15 -38.8974 16 -38.8974 17 -95.0241 18 -95.0241 19 -95.0241 20 -95.0241 21 -94.8299 22 -94.8299 23 -94.8299 24 -94.8299 25 -93.9073 26 -93.9073 27 -93.6250 28 -93.6250 29 -93.4037 30 -93.4037 31 -93.4037 32 -93.4037 33 -74.3634 34 -74.3634 35 -74.3634 36 -74.3634 37 -74.4985 38 -74.4985 39 -74.4985 40 -74.4985 41 -74.5274 42 -74.5274 43 -74.5274 44 -74.5274 45 -74.6113 46 -74.6113 47 -74.6113 48 -74.6113 49 -74.5303 50 -74.5303 51 -74.5303 52 -74.5303 53 -74.5112 54 -74.5112 55 -74.5112 56 -74.5112 57 -74.5639 58 -74.5639 59 -74.5639 60 -74.5639 61 -74.1170 62 -74.1170 63 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2.00000 152 -5.4747 2.00000 153 -5.4372 2.00000 154 -5.4342 2.00000 155 -5.1270 2.00000 156 -5.0667 2.00000 157 -5.0432 2.00000 158 -4.8661 2.00000 159 -4.8369 2.00000 160 -4.7505 2.00000 161 -4.7365 2.00000 162 -4.6188 2.00000 163 -4.6129 2.00000 164 -4.5515 2.00000 165 -4.4469 2.00000 166 -4.4068 2.00000 167 -4.3308 2.00000 168 -4.1965 2.00000 169 -4.0725 2.00000 170 -4.0015 2.00000 171 -3.7349 2.00000 172 -3.7299 2.00000 173 -3.6367 2.00000 174 -3.6285 2.00000 175 -3.6217 2.00000 176 -3.5653 2.00000 177 -3.5493 2.00000 178 -3.5075 2.00000 179 -3.4835 2.00000 180 -3.4462 2.00000 181 -3.3986 2.00000 182 -3.3614 2.00000 183 -3.3309 2.00000 184 -3.3299 2.00000 185 -3.2858 2.00000 186 -3.2786 2.00000 187 -3.2428 2.00000 188 -3.2182 2.00000 189 -3.1979 2.00000 190 -3.1538 2.00000 191 -3.1089 2.00000 192 -3.0943 2.00000 193 -3.0904 2.00000 194 -3.0833 2.00000 195 -3.0325 2.00000 196 -2.9902 2.00000 197 -2.9848 2.00000 198 -2.9729 2.00000 199 -2.9497 2.00000 200 -2.9339 2.00000 201 -2.8680 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2.00000 252 -1.1704 2.00000 253 -1.1508 2.00000 254 -1.1149 2.00000 255 -1.0991 2.00000 256 -1.0944 2.00000 257 -1.0554 2.00000 258 -1.0477 2.00000 259 -1.0356 2.00000 260 -1.0083 2.00000 261 -0.9823 2.00000 262 -0.9753 2.00000 263 -0.9614 2.00000 264 -0.9499 2.00000 265 -0.9124 2.00000 266 -0.8918 2.00000 267 -0.8759 2.00000 268 -0.8613 2.00000 269 -0.8424 2.00000 270 -0.8412 2.00000 271 -0.8273 2.00000 272 -0.8079 2.00000 273 -0.7972 2.00000 274 -0.7854 2.00000 275 -0.7080 2.00000 276 -0.7053 2.00000 277 -0.6918 2.00000 278 -0.6504 2.00000 279 -0.6340 2.00000 280 -0.6123 2.00000 281 4.1863 0.00000 282 5.0041 0.00000 283 5.4682 0.00000 284 5.7953 0.00000 285 5.8870 0.00000 286 6.1432 0.00000 287 6.1703 0.00000 288 6.2599 0.00000 289 6.2969 0.00000 290 6.3358 0.00000 291 6.7420 0.00000 292 6.7582 0.00000 293 6.8094 0.00000 294 6.9083 0.00000 295 6.9757 0.00000 296 6.9929 0.00000 297 7.1590 0.00000 298 7.1800 0.00000 299 7.3034 0.00000 300 7.3081 0.00000 301 7.3786 0.00000 302 7.3980 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-0.040190 -0.014874 9.79029 1.79495 2.16573 0.124307 -0.040190 0.014874 20.26243 1.82095 6.22986 -0.180271 0.120311 0.032694 18.04366 1.82095 3.37876 0.180271 0.120311 -0.032694 8.27333 6.51174 3.35067 0.180271 -0.120311 -0.032694 10.49211 6.51174 6.20177 -0.180271 -0.120311 0.032694 18.82798 1.81054 6.87210 0.241752 0.028835 -0.079042 19.47811 1.81054 2.73652 -0.241752 0.028835 0.079042 9.70778 6.52215 2.70843 -0.241752 -0.028835 0.079042 9.05766 6.52215 6.84402 0.241752 -0.028835 -0.079042 3.64896 2.12063 3.15015 0.018211 0.023911 0.024211 15.11648 2.12063 6.40230 -0.018211 0.023911 -0.024211 24.88681 6.21206 6.43039 -0.018211 -0.023911 -0.024211 13.41928 6.21206 3.17823 0.018211 -0.023911 0.024211 22.27246 3.33003 2.83489 -0.007044 -0.031404 -0.016702 16.03363 3.33003 6.77373 0.007044 -0.031404 0.016702 6.26330 5.00265 6.74564 0.007044 0.031404 0.016702 12.50214 5.00265 2.80681 -0.007044 0.031404 -0.016702 12.92518 0.00000 7.66052 -0.026264 0.000000 0.043554 5.84026 0.00000 1.89193 0.026264 0.000000 -0.043554 12.03064 0.00000 8.99980 0.069572 0.000000 -0.005595 6.73480 0.00000 0.55265 -0.069572 0.000000 0.005595 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1477675027 eV energy without entropy= -688.1477675027 energy(sigma->0) = -688.14776750 d Force = 0.1672948E-01[-0.164E-02, 0.351E-01] d Energy = 0.1756242E-01-0.833E-03 d Force = 0.1049188E+02[ 0.104E+02, 0.105E+02] d Ewald = 0.1953984E+02-0.905E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1827500E-01 (-0.8948200E+00) number of electron 560.0000049 magnetization augmentation part 35.1568211 magnetization free energy = -0.675976790889E+03 energy without entropy= -0.675976790889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9850402E-02 (-0.2315070E-01) number of electron 560.0000049 magnetization augmentation part 35.2028168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 0.9360 free energy = -0.675986641291E+03 energy without entropy= -0.675986641291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3132089E-02 (-0.8169651E-03) number of electron 560.0000049 magnetization augmentation part 35.2064645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 1.1448 1.5705 free energy = -0.675983509203E+03 energy without entropy= -0.675983509203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8647245E-03 (-0.4754839E-03) number of electron 560.0000049 magnetization augmentation part 35.2014349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.1654 1.0006 1.0006 free energy = -0.675982644478E+03 energy without entropy= -0.675982644478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3501628E-04 (-0.9003803E-04) number of electron 560.0000049 magnetization augmentation part 35.1988237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.4163 1.0782 1.0782 0.9028 free energy = -0.675982609462E+03 energy without entropy= -0.675982609462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1713153E-05 (-0.1664206E-04) number of electron 560.0000049 magnetization augmentation part 35.1988075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 2.5912 1.6009 0.9371 1.0351 1.0351 free energy = -0.675982611175E+03 energy without entropy= -0.675982611175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.7021627E-05 (-0.2956724E-05) number of electron 560.0000049 magnetization augmentation part 35.1988075 magnetization free energy = -0.675982604153E+03 energy without entropy= -0.675982604153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4852 2 -35.4852 3 -35.1297 4 -35.1297 5 -35.1487 6 -35.1487 7 -35.1487 8 -35.1487 9 -39.4624 10 -39.5416 11 -39.1444 12 -39.1444 13 -38.8871 14 -38.8871 15 -38.8871 16 -38.8871 17 -95.0291 18 -95.0291 19 -95.0291 20 -95.0291 21 -94.8400 22 -94.8400 23 -94.8400 24 -94.8400 25 -93.8874 26 -93.8874 27 -93.5912 28 -93.5912 29 -93.3968 30 -93.3968 31 -93.3968 32 -93.3968 33 -74.3623 34 -74.3623 35 -74.3623 36 -74.3623 37 -74.4590 38 -74.4590 39 -74.4590 40 -74.4590 41 -74.5508 42 -74.5508 43 -74.5508 44 -74.5508 45 -74.6207 46 -74.6207 47 -74.6207 48 -74.6207 49 -74.4853 50 -74.4853 51 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0.00000 295 6.9879 0.00000 296 7.0017 0.00000 297 7.1813 0.00000 298 7.1852 0.00000 299 7.3052 0.00000 300 7.3267 0.00000 301 7.3954 0.00000 302 7.4066 0.00000 303 7.4492 0.00000 304 7.5306 0.00000 305 7.5343 0.00000 306 7.5770 0.00000 307 7.6496 0.00000 308 7.6547 0.00000 309 7.6990 0.00000 310 7.7190 0.00000 311 7.7956 0.00000 312 7.8027 0.00000 313 7.8085 0.00000 314 7.8716 0.00000 315 7.9258 0.00000 316 7.9878 0.00000 317 7.9880 0.00000 318 7.9981 0.00000 319 8.0104 0.00000 320 8.0130 0.00000 321 8.0565 0.00000 322 8.0742 0.00000 323 8.1123 0.00000 324 8.1637 0.00000 325 8.1941 0.00000 326 8.2053 0.00000 327 8.2435 0.00000 328 8.2814 0.00000 329 8.2862 0.00000 330 8.3934 0.00000 331 8.3992 0.00000 332 8.4235 0.00000 333 8.4751 0.00000 334 8.4763 0.00000 335 8.5992 0.00000 336 8.6001 0.00000 337 8.6265 0.00000 338 8.6300 0.00000 339 8.6362 0.00000 340 8.6522 0.00000 341 8.7114 0.00000 342 8.7531 0.00000 343 8.7591 0.00000 344 8.7692 0.00000 345 8.8339 0.00000 346 8.8862 0.00000 347 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0.022169 12.48909 5.00934 2.80110 -0.040407 0.019649 -0.022169 12.91341 0.00000 7.65463 0.112359 0.000000 -0.022163 5.83333 0.00000 1.88664 -0.112359 0.000000 0.022163 12.02709 0.00000 8.99074 0.045562 0.000000 0.073820 6.71965 0.00000 0.55052 -0.045562 0.000000 -0.073820 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1844851200 eV energy without entropy= -688.1844851200 energy(sigma->0) = -688.18448512 d Force = 0.3661442E-01[ 0.143E-01, 0.589E-01] d Energy = 0.3671762E-01-0.103E-03 d Force = 0.1060051E+02[ 0.106E+02, 0.106E+02] d Ewald = 0.1766668E+02-0.707E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036718 1 .order -0.036859 -0.060788 -0.012931 (g-gl).g = 0.159E+00 g.g = 0.159E+00 gl.gl = 0.182E+00 g(Force) = 0.157E+00 g(Stress)= 0.183E-02 ortho =-0.119E-02 gamma = 0.87425 trial = 0.38445 opt step = 0.49073 (harmonic = 0.48833) maximal distance =0.02047835 next E = -688.186270 (d E = -0.03850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.2228031E-02 (-0.6834422E-01) number of electron 560.0000045 magnetization augmentation part 35.1900444 magnetization free energy = -0.675980383144E+03 energy without entropy= -0.675980383144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7408199E-03 (-0.1770961E-02) number of electron 560.0000045 magnetization augmentation part 35.2026439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.675981123964E+03 energy without entropy= -0.675981123964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2529035E-03 (-0.6508156E-04) number of electron 560.0000045 magnetization augmentation part 35.2039328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 1.1448 1.5474 free energy = -0.675980871061E+03 energy without entropy= -0.675980871061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6674095E-04 (-0.3518453E-04) number of electron 560.0000045 magnetization augmentation part 35.2025954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.1556 1.0053 1.0053 free energy = -0.675980804320E+03 energy without entropy= -0.675980804320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1720990E-05 (-0.6722287E-05) number of electron 560.0000045 magnetization augmentation part 35.2025954 magnetization free energy = -0.675980802599E+03 energy without entropy= -0.675980802599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4843 2 -35.4843 3 -35.1257 4 -35.1257 5 -35.1518 6 -35.1518 7 -35.1518 8 -35.1518 9 -39.4639 10 -39.5242 11 -39.1433 12 -39.1433 13 -38.8838 14 -38.8838 15 -38.8838 16 -38.8838 17 -95.0314 18 -95.0314 19 -95.0314 20 -95.0314 21 -94.8440 22 -94.8440 23 -94.8440 24 -94.8440 25 -93.8822 26 -93.8822 27 -93.5812 28 -93.5812 29 -93.3956 30 -93.3956 31 -93.3956 32 -93.3956 33 -74.3618 34 -74.3618 35 -74.3618 36 -74.3618 37 -74.4477 38 -74.4477 39 -74.4477 40 -74.4477 41 -74.5580 42 -74.5580 43 -74.5580 44 -74.5580 45 -74.6244 46 -74.6244 47 -74.6244 48 -74.6244 49 -74.4720 50 -74.4720 51 -74.4720 52 -74.4720 53 -74.5119 54 -74.5119 55 -74.5119 56 -74.5119 57 -74.5978 58 -74.5978 59 -74.5978 60 -74.5978 61 -74.1961 62 -74.1961 63 -74.1961 64 -74.1961 65 -76.0477 66 -76.0477 67 -75.6318 68 -75.6318 69 -75.2978 70 -75.2978 71 -75.2978 72 -75.2978 73 -74.9016 74 -74.9016 75 -74.9016 76 -74.9016 77 -75.1266 78 -75.1266 79 -75.1266 80 -75.1266 81 -75.1976 82 -75.1976 83 -75.1976 84 -75.1976 85 -75.4567 86 -75.4567 87 -39.2150 88 -39.2150 89 -39.9832 90 -39.9832 91 -38.2932 92 -38.2932 93 -39.8358 94 -39.8358 95 -38.4331 96 -38.4331 97 -38.4331 98 -38.4331 99 -38.9742 100 -38.9741 101 -38.9742 102 -38.9741 103 -38.2297 104 -38.2298 105 -38.2297 106 -38.2298 107 -38.8209 108 -38.8209 109 -38.8209 110 -38.8209 111 -38.7776 112 -38.7776 113 -38.7776 114 -38.7776 115 -38.9676 116 -38.9676 117 -38.9676 118 -38.9676 119 -38.7434 120 -38.7434 121 -38.7434 122 -38.7434 123 -38.4629 124 -38.4629 125 -38.4629 126 -38.4629 127 -38.8988 128 -38.8988 129 -39.0693 130 -39.0693 E-fermi : -0.3811 XC(G=0): -8.4834 alpha+bet : -7.6296 Fermi energy: -0.3811204127 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2031 2.00000 2 -28.2031 2.00000 3 -27.8817 2.00000 4 -27.8814 2.00000 5 -27.8741 2.00000 6 -27.8739 2.00000 7 -27.8621 2.00000 8 -27.8620 2.00000 9 -23.4403 2.00000 10 -23.4315 2.00000 11 -23.3731 2.00000 12 -23.3709 2.00000 13 -23.2234 2.00000 14 -23.2172 2.00000 15 -23.1649 2.00000 16 -23.1597 2.00000 17 -20.7462 2.00000 18 -20.7372 2.00000 19 -20.5011 2.00000 20 -20.4897 2.00000 21 -20.0041 2.00000 22 -20.0004 2.00000 23 -19.9461 2.00000 24 -19.9444 2.00000 25 -19.9268 2.00000 26 -19.9083 2.00000 27 -19.8966 2.00000 28 -19.8942 2.00000 29 -19.8742 2.00000 30 -19.8595 2.00000 31 -19.8555 2.00000 32 -19.8129 2.00000 33 -19.7981 2.00000 34 -19.7873 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24.85476 6.21508 6.41421 -0.022187 0.027670 -0.022095 13.40470 6.21508 3.17594 0.022187 0.027670 0.022095 22.24442 3.32699 2.82552 -0.049640 -0.016485 -0.023773 16.01503 3.32699 6.76464 0.049640 -0.016485 0.023773 6.25609 5.01118 6.73865 0.049640 0.016485 0.023773 12.48548 5.01118 2.79953 -0.049640 0.016485 -0.023773 12.91015 0.00000 7.65300 0.151709 0.000000 -0.040950 5.83142 0.00000 1.88517 -0.151709 0.000000 0.040950 12.02610 0.00000 8.98824 0.038826 0.000000 0.095705 6.71547 0.00000 0.54993 -0.038826 0.000000 -0.095705 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1861725821 eV energy without entropy= -688.1861725821 energy(sigma->0) = -688.18617258 d Force = 0.2241001E-02[ 0.528E-03, 0.395E-02] d Energy = 0.1687462E-02 0.554E-03 d Force = 0.2930804E+01[ 0.293E+01, 0.293E+01] d Ewald = 0.4881544E+01-0.195E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2235059E-01 (-0.6057794E+00) number of electron 560.0000032 magnetization augmentation part 35.1942176 magnetization free energy = -0.676003154914E+03 energy without entropy= -0.676003154914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1001353E-01 (-0.1269481E-01) number of electron 560.0000032 magnetization augmentation part 35.1983719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 1.0444 free energy = -0.676013168442E+03 energy without entropy= -0.676013168442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1523292E-02 (-0.3175267E-03) number of electron 560.0000032 magnetization augmentation part 35.2017701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 1.0363 1.9648 free energy = -0.676011645150E+03 energy without entropy= -0.676011645150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3228141E-03 (-0.2428189E-03) number of electron 560.0000032 magnetization augmentation part 35.2018206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 2.1953 1.0516 1.0516 free energy = -0.676011322336E+03 energy without entropy= -0.676011322336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1401182E-05 (-0.4077986E-04) number of electron 560.0000032 magnetization augmentation part 35.2015243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 2.3136 0.8375 1.1246 1.1246 free energy = -0.676011320935E+03 energy without entropy= -0.676011320935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2163106E-05 (-0.6135960E-05) number of electron 560.0000032 magnetization augmentation part 35.2015243 magnetization free energy = -0.676011318772E+03 energy without entropy= -0.676011318772E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19152 0.00000 4.04262 0.043996 -0.000000 0.020516 5.54234 0.00000 5.48717 -0.043996 -0.000000 -0.020516 3.01359 0.00000 8.86861 0.005951 -0.000000 -0.040119 15.72027 0.00000 0.66118 -0.005951 -0.000000 0.040119 22.62820 5.11898 8.12493 -0.011001 0.015806 0.006283 15.61820 5.11898 1.45153 0.011001 0.015806 -0.006283 5.86193 3.22339 1.42819 0.011001 -0.015806 -0.006283 12.87193 3.22339 8.10160 -0.011001 -0.015806 0.006283 9.36693 0.00000 4.76489 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.48879 4.17118 4.75323 -0.000000 -0.000000 0.000000 14.24506 4.17118 4.77656 -0.000000 -0.000000 0.000000 19.30472 4.16003 2.38694 -0.004757 -0.066879 0.055015 18.94167 4.16003 7.18952 0.004757 -0.066879 -0.055015 9.18540 4.18234 7.16618 0.004757 0.066879 -0.055015 9.54846 4.18234 2.36361 -0.004757 0.066879 0.055015 21.00953 5.55084 4.95514 -0.050457 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0.077903 6.70683 0.00000 0.54569 -0.016711 -0.000000 -0.077903 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2178219760 eV energy without entropy= -688.2178219760 energy(sigma->0) = -688.21782198 d Force = 0.3148982E-01[ 0.223E-01, 0.406E-01] d Energy = 0.3164939E-01-0.160E-03 d Force = 0.1883052E+01[ 0.188E+01, 0.189E+01] d Ewald = 0.1920694E+01-0.376E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031649 1 .order -0.031673 -0.040690 -0.022655 (g-gl).g = 0.997E-01 g.g = 0.101E+00 gl.gl = 0.159E+00 g(Force) = 0.971E-01 g(Stress)= 0.380E-02 ortho =-0.940E-03 gamma = 0.62612 trial = 0.40571 opt step = 0.91534 (harmonic = 0.91534) maximal distance =0.02599709 next E = -688.232075 (d E = -0.04590) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3228727E-03 (-0.9544718E+00) number of electron 560.0000018 magnetization augmentation part 35.1909923 magnetization free energy = -0.676011643807E+03 energy without entropy= -0.676011643807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1558868E-01 (-0.1990823E-01) number of electron 560.0000018 magnetization augmentation part 35.1966536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 1.0460 free energy = -0.676027232489E+03 energy without entropy= -0.676027232489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2422073E-02 (-0.5069155E-03) number of electron 560.0000018 magnetization augmentation part 35.2007584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 1.0339 1.9789 free energy = -0.676024810416E+03 energy without entropy= -0.676024810416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5337290E-03 (-0.3838470E-03) number of electron 560.0000018 magnetization augmentation part 35.2007101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 2.1952 1.0499 1.0499 free energy = -0.676024276687E+03 energy without entropy= -0.676024276687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5772177E-05 (-0.6640792E-04) number of electron 560.0000018 magnetization augmentation part 35.2003829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.3112 0.8310 1.1228 1.1228 free energy = -0.676024270915E+03 energy without entropy= -0.676024270915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.6372145E-05 (-0.1013825E-04) number of electron 560.0000018 magnetization augmentation part 35.2002241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 2.2775 1.1776 1.1776 1.0729 1.0729 free energy = -0.676024264543E+03 energy without entropy= -0.676024264543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.9740805E-05 (-0.1651053E-05) number of electron 560.0000018 magnetization augmentation part 35.2002241 magnetization free energy = -0.676024254802E+03 energy without entropy= -0.676024254802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4778 2 -35.4778 3 -35.1186 4 -35.1186 5 -35.1298 6 -35.1298 7 -35.1298 8 -35.1298 9 -39.4936 10 -39.5890 11 -39.1300 12 -39.1300 13 -38.9270 14 -38.9270 15 -38.9270 16 -38.9270 17 -95.0271 18 -95.0271 19 -95.0271 20 -95.0271 21 -94.8708 22 -94.8708 23 -94.8708 24 -94.8708 25 -93.8656 26 -93.8656 27 -93.5733 28 -93.5733 29 -93.3895 30 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24.83252 6.22211 6.38838 -0.023315 0.028218 -0.019305 13.39747 6.22211 3.17087 0.023315 0.028218 0.019305 22.22502 3.32392 2.80677 0.055573 -0.042882 0.031965 16.00497 3.32392 6.75248 -0.055573 -0.042882 -0.031965 6.25206 5.02371 6.73248 -0.055573 0.042882 -0.031965 12.47211 5.02371 2.78677 0.055573 0.042882 0.031965 12.90612 0.00000 7.64138 -0.011861 0.000000 -0.003841 5.81805 0.00000 1.87788 0.011861 0.000000 0.003841 12.02818 0.00000 8.97890 -0.011313 0.000000 0.053764 6.69599 0.00000 0.54036 0.011313 0.000000 -0.053764 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2321797097 eV energy without entropy= -688.2321797097 energy(sigma->0) = -688.23217971 d Force = 0.1384121E-01[-0.375E-03, 0.281E-01] d Energy = 0.1435773E-01-0.517E-03 d Force = 0.2357813E+01[ 0.236E+01, 0.236E+01] d Ewald = 0.2414682E+01-0.569E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1957519E-01 (-0.1724245E+00) number of electron 560.0000013 magnetization augmentation part 35.1970751 magnetization free energy = -0.676043839729E+03 energy without entropy= -0.676043839729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2591355E-02 (-0.3505259E-02) number of electron 560.0000013 magnetization augmentation part 35.1923467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0063 1.0063 free energy = -0.676046431084E+03 energy without entropy= -0.676046431084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3673985E-03 (-0.9002104E-04) number of electron 560.0000013 magnetization augmentation part 35.1930883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 1.0767 1.7915 free energy = -0.676046063686E+03 energy without entropy= -0.676046063686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8231571E-04 (-0.6012296E-04) number of electron 560.0000013 magnetization augmentation part 35.1940799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.1450 1.0273 1.0273 free energy = -0.676045981370E+03 energy without entropy= -0.676045981370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2967980E-05 (-0.8846243E-05) number of electron 560.0000013 magnetization augmentation part 35.1940799 magnetization free energy = -0.676045978402E+03 energy without entropy= -0.676045978402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4756 2 -35.4756 3 -35.1232 4 -35.1232 5 -35.1311 6 -35.1311 7 -35.1311 8 -35.1311 9 -39.4922 10 -39.6077 11 -39.1319 12 -39.1319 13 -38.9362 14 -38.9362 15 -38.9362 16 -38.9362 17 -95.0281 18 -95.0282 19 -95.0281 20 -95.0282 21 -94.8750 22 -94.8750 23 -94.8750 24 -94.8750 25 -93.8658 26 -93.8658 27 -93.5708 28 -93.5708 29 -93.3881 30 -93.3881 31 -93.3881 32 -93.3881 33 -74.4237 34 -74.4237 35 -74.4237 36 -74.4237 37 -74.4884 38 -74.4884 39 -74.4884 40 -74.4884 41 -74.5260 42 -74.5260 43 -74.5260 44 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-0.026399 20.14817 1.41553 9.23369 0.003601 0.033896 0.004035 18.07553 1.41553 0.31644 -0.003601 0.033896 -0.004035 8.32369 6.93502 0.29861 -0.003601 -0.033896 -0.004035 10.39633 6.93502 9.21585 0.003601 -0.033896 0.004035 20.90118 3.06063 1.56847 0.048076 -0.025766 -0.016717 17.32252 3.06063 7.98166 -0.048076 -0.025766 0.016717 7.57068 5.28992 7.96383 -0.048076 0.025766 0.016717 11.14934 5.28992 1.55063 0.048076 0.025766 -0.016717 22.48798 5.57705 5.03236 0.050095 0.034815 0.011152 15.73572 5.57705 4.51777 -0.050095 0.034815 -0.011152 5.98388 2.77349 4.49994 -0.050095 -0.034815 -0.011152 12.73614 2.77349 5.01452 0.050095 -0.034815 0.011152 3.40842 2.72415 0.18285 -0.265583 0.021056 0.021770 15.31160 2.72415 9.33161 0.265583 0.021056 -0.021770 25.06345 5.62640 9.34944 0.265583 -0.021056 -0.021770 13.16026 5.62640 0.20069 -0.265583 -0.021056 0.021770 0.66423 0.00000 2.15731 -0.041548 0.000000 0.045901 18.05579 0.00000 7.35715 0.041548 0.000000 -0.045901 9.66771 0.00000 6.88768 -0.002645 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8.08779 0.147836 0.017480 0.011274 11.08958 2.26412 1.42667 -0.147836 0.017480 -0.011274 19.54901 6.54706 2.22280 -0.017507 0.149397 0.140473 18.67469 6.54706 7.32733 0.017507 0.149397 -0.140473 8.92285 1.80349 7.30949 0.017507 -0.149397 -0.140473 9.79717 1.80349 2.20497 -0.017507 -0.149397 0.140473 20.20060 1.84134 6.20033 0.051676 -0.069940 -0.015697 18.02310 1.84134 3.34980 -0.051676 -0.069940 0.015697 8.27126 6.50920 3.33197 -0.051676 0.069940 0.015697 10.44876 6.50920 6.18249 0.051676 0.069940 -0.015697 18.79797 1.81466 6.88906 -0.023512 -0.257414 0.140218 19.42573 1.81466 2.66107 0.023512 -0.257414 -0.140218 9.67389 6.53589 2.64323 0.023512 0.257414 -0.140218 9.04613 6.53589 6.87122 -0.023512 0.257414 0.140218 3.64430 2.12613 3.15130 0.020420 -0.014847 0.019867 15.07572 2.12613 6.36316 -0.020420 -0.014847 -0.019867 24.82756 6.22442 6.38099 -0.020420 0.014847 -0.019867 13.39614 6.22442 3.16914 0.020420 0.014847 0.019867 22.22131 3.32321 2.80112 0.047818 -0.041700 0.028177 16.00239 3.32321 6.74901 -0.047818 -0.041700 -0.028177 6.25055 5.02733 6.73118 -0.047818 0.041700 -0.028177 12.46947 5.02733 2.78328 0.047818 0.041700 0.028177 12.90503 0.00000 7.63852 -0.031992 0.000000 0.000344 5.81499 0.00000 1.87594 0.031992 0.000000 -0.000344 12.02843 0.00000 8.97711 -0.019799 0.000000 0.024921 6.69159 0.00000 0.53735 0.019799 0.000000 -0.024921 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2525913603 eV energy without entropy= -688.2525913603 energy(sigma->0) = -688.25259136 d Force = 0.1936450E-01[ 0.176E-01, 0.212E-01] d Energy = 0.2041165E-01-0.105E-02 d Force = 0.2036904E+01[ 0.204E+01, 0.203E+01] d Ewald = 0.2894310E+00 0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020412 1 .order -0.020434 -0.022364 -0.018504 (g-gl).g = 0.208E+00 g.g = 0.208E+00 gl.gl = 0.101E+00 g(Force) = 0.200E+00 g(Stress)= 0.782E-02 ortho = 0.934E-03 gamma = 2.06511 trial = 0.10662 opt step = 0.42646 (harmonic = 0.61776) maximal distance =0.02889608 next E = -688.296970 (d E = -0.06479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2162348E-01 (-0.1547528E+01) number of electron 559.9999995 magnetization augmentation part 35.1850261 magnetization free energy = -0.676067604849E+03 energy without entropy= -0.676067604849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2340205E-01 (-0.3136657E-01) number of electron 559.9999995 magnetization augmentation part 35.1715375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.0185 free energy = -0.676091006902E+03 energy without entropy= -0.676091006902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3286885E-02 (-0.8053128E-03) number of electron 559.9999995 magnetization augmentation part 35.1723492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 1.0751 1.7995 free energy = -0.676087720017E+03 energy without entropy= -0.676087720017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6916960E-03 (-0.5220689E-03) number of electron 559.9999995 magnetization augmentation part 35.1748890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.1526 1.0364 1.0364 free energy = -0.676087028321E+03 energy without entropy= -0.676087028321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1151139E-04 (-0.7666085E-04) number of electron 559.9999995 magnetization augmentation part 35.1748825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.4032 0.8484 1.1225 1.1225 free energy = -0.676087016810E+03 energy without entropy= -0.676087016810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6014234E-05 (-0.1551303E-04) number of electron 559.9999995 magnetization augmentation part 35.1750898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.4525 1.0122 1.0122 1.1845 1.1845 free energy = -0.676087022824E+03 energy without entropy= -0.676087022824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.9404466E-05 (-0.2263324E-05) number of electron 559.9999995 magnetization augmentation part 35.1750898 magnetization free energy = -0.676087013419E+03 energy without entropy= -0.676087013419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4702 2 -35.4702 3 -35.1391 4 -35.1391 5 -35.1383 6 -35.1383 7 -35.1383 8 -35.1383 9 -39.4859 10 -39.6606 11 -39.1382 12 -39.1382 13 -38.9617 14 -38.9617 15 -38.9617 16 -38.9617 17 -95.0318 18 -95.0318 19 -95.0318 20 -95.0318 21 -94.8872 22 -94.8872 23 -94.8872 24 -94.8872 25 -93.8678 26 -93.8678 27 -93.5622 28 -93.5622 29 -93.3862 30 -93.3862 31 -93.3862 32 -93.3862 33 -74.4199 34 -74.4199 35 -74.4199 36 -74.4199 37 -74.5006 38 -74.5006 39 -74.5006 40 -74.5006 41 -74.5415 42 -74.5415 43 -74.5415 44 -74.5415 45 -74.6423 46 -74.6423 47 -74.6423 48 -74.6423 49 -74.5709 50 -74.5709 51 -74.5709 52 -74.5709 53 -74.5639 54 -74.5639 55 -74.5639 56 -74.5639 57 -74.5849 58 -74.5849 59 -74.5849 60 -74.5849 61 -74.1878 62 -74.1878 63 -74.1878 64 -74.1878 65 -76.0529 66 -76.0529 67 -75.6572 68 -75.6572 69 -75.2785 70 -75.2785 71 -75.2785 72 -75.2785 73 -74.8756 74 -74.8756 75 -74.8756 76 -74.8756 77 -75.1761 78 -75.1761 79 -75.1761 80 -75.1761 81 -75.1697 82 -75.1697 83 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2897340436 eV energy without entropy= -688.2897340436 energy(sigma->0) = -688.28973404 d Force = 0.3547012E-01[ 0.183E-01, 0.527E-01] d Energy = 0.3714268E-01-0.167E-02 d Force = 0.6134372E+01[ 0.616E+01, 0.611E+01] d Ewald = 0.8977148E+00 0.524E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1133324E+00 (-0.6165606E+01) number of electron 559.9999957 magnetization augmentation part 35.1562386 magnetization free energy = -0.675973690381E+03 energy without entropy= -0.675973690381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9341947E-01 (-0.1252372E+00) number of electron 559.9999957 magnetization augmentation part 35.1321110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 1.0202 free energy = -0.676067109855E+03 energy without entropy= -0.676067109855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1345027E-01 (-0.3346997E-02) number of electron 559.9999957 magnetization augmentation part 35.1291466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 1.0816 1.7747 free energy = -0.676053659586E+03 energy without entropy= -0.676053659586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2937505E-02 (-0.2064594E-02) number of electron 559.9999957 magnetization augmentation part 35.1327668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 2.1450 1.0388 1.0388 free energy = -0.676050722081E+03 energy without entropy= -0.676050722081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5033909E-04 (-0.3045043E-03) number of electron 559.9999957 magnetization augmentation part 35.1329712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.3961 1.1234 1.1234 0.8380 free energy = -0.676050671742E+03 energy without entropy= -0.676050671742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3037312E-04 (-0.5996607E-04) number of electron 559.9999957 magnetization augmentation part 35.1334681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.4419 0.9857 0.9857 1.1803 1.1803 free energy = -0.676050702116E+03 energy without entropy= -0.676050702116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3386805E-04 (-0.8433828E-05) number of electron 559.9999957 magnetization augmentation part 35.1338873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 2.6002 1.8248 1.3041 0.9213 0.9955 0.9955 free energy = -0.676050668247E+03 energy without entropy= -0.676050668247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1074331E-04 (-0.4126547E-05) number of electron 559.9999957 magnetization augmentation part 35.1339837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 2.6155 1.9724 1.2987 0.8992 1.0661 1.0552 1.0552 free energy = -0.676050657504E+03 energy without entropy= -0.676050657504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.1902736E-05 (-0.1568316E-05) number of electron 559.9999957 magnetization augmentation part 35.1339837 magnetization free energy = -0.676050655601E+03 energy without entropy= -0.676050655601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4589 2 -35.4589 3 -35.1722 4 -35.1722 5 -35.1534 6 -35.1534 7 -35.1534 8 -35.1534 9 -39.4718 10 -39.7687 11 -39.1506 12 -39.1506 13 -39.0124 14 -39.0124 15 -39.0124 16 -39.0124 17 -95.0388 18 -95.0388 19 -95.0388 20 -95.0388 21 -94.9126 22 -94.9126 23 -94.9126 24 -94.9126 25 -93.8718 26 -93.8718 27 -93.5453 28 -93.5453 29 -93.3823 30 -93.3823 31 -93.3823 32 -93.3823 33 -74.4114 34 -74.4114 35 -74.4114 36 -74.4114 37 -74.5241 38 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0.026005 22.18793 3.31683 2.75020 -0.020224 -0.033223 -0.004629 15.97919 3.31683 6.71781 0.020224 -0.033223 0.004629 6.23696 5.05997 6.71945 0.020224 0.033223 0.004629 12.44570 5.05997 2.75184 -0.020224 0.033223 -0.004629 12.89520 0.00000 7.61279 -0.205111 0.000000 0.036026 5.78746 0.00000 1.85850 0.205111 0.000000 -0.036026 12.03063 0.00000 8.96099 -0.099183 0.000000 -0.227581 6.65203 0.00000 0.51030 0.099183 0.000000 0.227581 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2457247905 eV energy without entropy= -688.2457247905 energy(sigma->0) = -688.24572479 d Force =-0.4153373E-01[-0.120E+00, 0.365E-01] d Energy =-0.4400925E-01 0.248E-02 d Force = 0.1231969E+02[ 0.123E+02, 0.123E+02] d Ewald = 0.1866965E+01 0.105E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4851740E-02 (-0.3716328E+01) number of electron 559.9999984 magnetization augmentation part 35.1568774 magnetization free energy = -0.676045805764E+03 energy without entropy= -0.676045805764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5705230E-01 (-0.7672024E-01) number of electron 559.9999984 magnetization augmentation part 35.1827549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 0.9622 free energy = -0.676102858067E+03 energy without entropy= -0.676102858067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.8000876E-02 (-0.1960033E-02) number of electron 559.9999984 magnetization augmentation part 35.1733504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 1.0785 1.7665 free energy = -0.676094857191E+03 energy without entropy= -0.676094857191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1829054E-02 (-0.1287863E-02) number of electron 559.9999984 magnetization augmentation part 35.1675528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 2.1547 1.0350 1.0350 free energy = -0.676093028137E+03 energy without entropy= -0.676093028137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2137426E-04 (-0.1963114E-03) number of electron 559.9999984 magnetization augmentation part 35.1673920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 2.4326 0.8614 1.1096 1.1096 free energy = -0.676093049511E+03 energy without entropy= -0.676093049511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3281906E-04 (-0.4053769E-04) number of electron 559.9999984 magnetization augmentation part 35.1667536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 2.4726 1.0658 1.0658 1.1953 1.1953 free energy = -0.676093082330E+03 energy without entropy= -0.676093082330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1517910E-04 (-0.6745369E-05) number of electron 559.9999984 magnetization augmentation part 35.1667667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 2.6650 1.9074 1.2448 0.9223 0.9920 0.9920 free energy = -0.676093067151E+03 energy without entropy= -0.676093067151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.2083470E-05 (-0.2442434E-05) number of electron 559.9999984 magnetization augmentation part 35.1667667 magnetization free energy = -0.676093065068E+03 energy without entropy= -0.676093065068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4664 2 -35.4664 3 -35.1484 4 -35.1484 5 -35.1428 6 -35.1428 7 -35.1428 8 -35.1428 9 -39.4804 10 -39.6889 11 -39.1407 12 -39.1407 13 -38.9742 14 -38.9742 15 -38.9742 16 -38.9742 17 -95.0328 18 -95.0328 19 -95.0328 20 -95.0328 21 -94.8954 22 -94.8954 23 -94.8954 24 -94.8954 25 -93.8685 26 -93.8685 27 -93.5591 28 -93.5591 29 -93.3847 30 -93.3847 31 -93.3847 32 -93.3847 33 -74.4191 34 -74.4191 35 -74.4191 36 -74.4191 37 -74.5048 38 -74.5048 39 -74.5048 40 -74.5048 41 -74.5481 42 -74.5481 43 -74.5481 44 -74.5481 45 -74.6411 46 -74.6411 47 -74.6411 48 -74.6411 49 -74.5884 50 -74.5884 51 -74.5884 52 -74.5884 53 -74.5681 54 -74.5681 55 -74.5681 56 -74.5681 57 -74.5833 58 -74.5833 59 -74.5833 60 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1.86753 0.116621 0.000000 -0.017778 12.02948 0.00000 8.96932 -0.057359 0.000000 -0.096830 6.67251 0.00000 0.52431 0.057359 0.000000 0.096830 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2940568470 eV energy without entropy= -688.2940568470 energy(sigma->0) = -688.29405685 d Force = 0.4534319E-01[-0.228E-02, 0.930E-01] d Energy = 0.4833206E-01-0.299E-02 d Force =-0.9634057E+01[-0.962E+01,-0.965E+01] d Ewald =-0.1485256E+01-0.815E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1279543E-01 (-0.1774344E+00) number of electron 559.9999978 magnetization augmentation part 35.1748789 magnetization free energy = -0.676105862580E+03 energy without entropy= -0.676105862580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2717454E-02 (-0.3941497E-02) number of electron 559.9999978 magnetization augmentation part 35.1702550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 1.0769 free energy = -0.676108580034E+03 energy without entropy= -0.676108580034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4518712E-03 (-0.1091356E-03) number of electron 559.9999978 magnetization augmentation part 35.1682076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 1.0809 1.9698 free energy = -0.676108128163E+03 energy without entropy= -0.676108128163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1076333E-03 (-0.7269626E-04) number of electron 559.9999978 magnetization augmentation part 35.1691148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.2603 1.0039 1.0039 free energy = -0.676108020530E+03 energy without entropy= -0.676108020530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2142639E-05 (-0.1261649E-04) number of electron 559.9999978 magnetization augmentation part 35.1694824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 2.4065 1.1200 1.1200 0.8218 free energy = -0.676108018387E+03 energy without entropy= -0.676108018387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3887762E-05 (-0.2734913E-05) number of electron 559.9999978 magnetization augmentation part 35.1694824 magnetization free energy = -0.676108014499E+03 energy without entropy= -0.676108014499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4668 2 -35.4668 3 -35.1448 4 -35.1448 5 -35.1473 6 -35.1473 7 -35.1473 8 -35.1473 9 -39.4801 10 -39.6752 11 -39.1458 12 -39.1458 13 -38.9869 14 -38.9869 15 -38.9869 16 -38.9869 17 -95.0437 18 -95.0437 19 -95.0437 20 -95.0437 21 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0.014668 0.015376 20.56922 6.94422 4.49034 -0.075144 0.036492 -0.005081 17.62858 6.94422 5.01067 0.075144 0.036492 0.005081 7.88044 1.42017 5.00455 0.075144 -0.036492 0.005081 10.82108 1.42017 4.48422 -0.075144 -0.036492 -0.005081 20.13251 1.41628 9.21019 -0.043180 0.007069 0.001405 18.06529 1.41628 0.29081 0.043180 0.007069 -0.001405 8.31715 6.94811 0.28470 0.043180 -0.007069 -0.001405 10.38437 6.94811 9.20408 -0.043180 -0.007069 0.001405 20.89910 3.06165 1.54774 0.009467 -0.006526 -0.023489 17.29870 3.06165 7.95327 -0.009467 -0.006526 0.023489 7.55056 5.30273 7.94715 -0.009467 0.006526 0.023489 11.15096 5.30273 1.54162 0.009467 0.006526 -0.023489 22.47532 5.59255 5.00606 0.090784 -0.022391 0.007160 15.72248 5.59255 4.49494 -0.090784 -0.022391 -0.007160 5.97434 2.77184 4.48883 -0.090784 0.022391 -0.007160 12.72718 2.77184 4.99995 0.090784 0.022391 0.007160 3.40572 2.72311 0.18309 0.052816 0.017502 0.026636 15.29580 2.72311 9.30569 -0.052816 0.017502 -0.026636 25.04394 5.64128 9.31180 -0.052816 -0.017502 -0.026636 13.15386 5.64128 0.18920 0.052816 -0.017502 0.026636 0.66206 0.00000 2.17088 0.029905 0.000000 0.092060 18.03946 0.00000 7.31790 -0.029905 0.000000 -0.092060 9.64300 0.00000 6.85783 -0.029727 0.000000 0.014286 9.05853 0.00000 2.63094 0.029727 0.000000 -0.014286 3.63387 2.89754 6.19991 0.031383 0.026816 0.034079 15.06765 2.89754 3.28886 -0.031383 0.026816 -0.034079 24.81579 5.46685 3.29498 -0.031383 -0.026816 -0.034079 13.38201 5.46685 6.20603 0.031383 -0.026816 0.034079 19.84065 5.96074 1.51093 0.054149 0.035095 0.166474 18.35716 5.96074 7.99008 -0.054149 0.035095 -0.166474 8.60902 2.40365 7.98396 -0.054149 -0.035095 -0.166474 10.09251 2.40365 1.50481 0.054149 -0.035095 0.166474 19.33693 2.35048 6.28990 -0.040167 -0.141881 0.070367 18.86087 2.35048 3.21111 0.040167 -0.141881 -0.070367 9.11273 6.01391 3.20499 0.040167 0.141881 -0.070367 9.58879 6.01391 6.28378 -0.040167 0.141881 0.070367 3.54233 3.10672 3.25232 -0.002721 -0.029631 0.001583 15.15919 3.10672 6.23646 0.002721 -0.029631 -0.001583 24.90733 5.25766 6.24257 0.002721 0.029631 -0.001583 13.29047 5.25766 3.25843 -0.002721 0.029631 0.001583 11.97382 0.00000 7.98479 0.077094 0.000000 0.029817 6.72771 0.00000 1.50399 -0.077094 0.000000 -0.029817 1.64220 0.00000 2.32767 0.048806 0.000000 -0.099435 17.05933 0.00000 7.16110 -0.048806 0.000000 0.099435 0.27249 0.00000 3.06650 -0.020315 0.000000 0.025839 18.42903 0.00000 6.42227 0.020315 0.000000 -0.025839 10.57011 0.00000 7.27419 -0.025413 0.000000 -0.042362 8.13142 0.00000 2.21459 0.025413 0.000000 0.042362 9.01725 0.00000 7.60548 0.065783 0.000000 -0.050222 9.68427 0.00000 1.88329 -0.065783 0.000000 0.050222 4.29331 2.55567 6.88085 -0.102511 -0.030392 -0.069014 14.40821 2.55567 2.60793 0.102511 -0.030392 0.069014 24.15635 5.80872 2.61404 0.102511 0.030392 0.069014 14.04145 5.80872 6.88696 -0.102511 0.030392 -0.069014 3.07679 2.12544 5.94818 0.021426 0.023968 0.045716 15.62474 2.12544 3.54060 -0.021426 0.023968 -0.045716 25.37288 6.23895 3.54672 -0.021426 -0.023968 -0.045716 12.82492 6.23895 5.95429 0.021426 -0.023968 0.045716 20.82437 6.09003 1.43139 -0.029824 0.017607 -0.060669 17.37344 6.09003 8.06961 0.029824 0.017607 0.060669 7.62530 2.27436 8.06350 0.029824 -0.017607 0.060669 11.07623 2.27436 1.42528 -0.029824 -0.017607 -0.060669 19.55629 6.56085 2.23407 0.031876 -0.008912 -0.038296 18.64151 6.56085 7.26693 -0.031876 -0.008912 0.038296 8.89338 1.80354 7.26082 -0.031876 0.008912 0.038296 9.80815 1.80354 2.22796 0.031876 0.008912 -0.038296 20.17599 1.85179 6.17593 -0.048551 0.001433 -0.036333 18.02182 1.85179 3.32507 0.048551 0.001433 0.036333 8.27368 6.51260 3.31896 0.048551 -0.001433 0.036333 10.42785 6.51260 6.16982 -0.048551 -0.001433 -0.036333 18.79088 1.80596 6.89880 0.081941 -0.099547 -0.026817 19.40692 1.80596 2.60221 -0.081941 -0.099547 0.026817 9.65878 6.55843 2.59609 -0.081941 0.099547 0.026817 9.04274 6.55843 6.89268 0.081941 0.099547 -0.026817 3.64341 2.12938 3.15339 0.008355 0.004799 0.017110 15.05811 2.12938 6.33538 -0.008355 0.004799 -0.017110 24.80625 6.23501 6.34150 -0.008355 -0.004799 -0.017110 13.39155 6.23501 3.15951 0.008355 -0.004799 0.017110 22.20635 3.31893 2.77088 0.001830 -0.035532 0.006644 15.99146 3.31893 6.73012 -0.001830 -0.035532 -0.006644 6.24332 5.04546 6.72401 -0.001830 0.035532 -0.006644 12.45821 5.04546 2.76477 0.001830 0.035532 0.006644 12.90000 0.00000 7.62324 -0.049975 0.000000 0.001106 5.80153 0.00000 1.86553 0.049975 0.000000 -0.001106 12.03044 0.00000 8.96620 -0.046878 0.000000 -0.041330 6.67108 0.00000 0.52258 0.046878 0.000000 0.041330 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3078858260 eV energy without entropy= -688.3078858260 energy(sigma->0) = -688.30788583 d Force = 0.1321048E-01[ 0.970E-02, 0.167E-01] d Energy = 0.1382898E-01-0.619E-03 d Force = 0.2124375E+01[ 0.210E+01, 0.215E+01] d Ewald = 0.7463311E+00 0.138E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013829 1 .order -0.013802 -0.017278 -0.010326 (g-gl).g = 0.782E-01 g.g = 0.859E-01 gl.gl = 0.208E+00 g(Force) = 0.822E-01 g(Stress)= 0.369E-02 ortho = 0.220E-02 gamma = 0.37621 trial = 0.19920 opt step = 0.49506 (harmonic = 0.49506) maximal distance =0.01057078 next E = -688.315527 (d E = -0.02147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4526469E-02 (-0.3912562E+00) number of electron 559.9999973 magnetization augmentation part 35.1818888 magnetization free energy = -0.676112544856E+03 energy without entropy= -0.676112544856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6013340E-02 (-0.8683385E-02) number of electron 559.9999973 magnetization augmentation part 35.1752333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0739 1.0739 free energy = -0.676118558195E+03 energy without entropy= -0.676118558195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1004436E-02 (-0.2377778E-03) number of electron 559.9999973 magnetization augmentation part 35.1720653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 1.0801 1.9688 free energy = -0.676117553759E+03 energy without entropy= -0.676117553759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2413690E-03 (-0.1613296E-03) number of electron 559.9999973 magnetization augmentation part 35.1733970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.2610 1.0061 1.0061 free energy = -0.676117312390E+03 energy without entropy= -0.676117312390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3622430E-05 (-0.2826526E-04) number of electron 559.9999973 magnetization augmentation part 35.1738146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 2.4042 1.1210 1.1210 0.8192 free energy = -0.676117308768E+03 energy without entropy= -0.676117308768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7435250E-05 (-0.6058150E-05) number of electron 559.9999973 magnetization augmentation part 35.1738146 magnetization free energy = -0.676117301333E+03 energy without entropy= -0.676117301333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4668 2 -35.4668 3 -35.1396 4 -35.1396 5 -35.1551 6 -35.1551 7 -35.1551 8 -35.1551 9 -39.4796 10 -39.6555 11 -39.1536 12 -39.1536 13 -39.0070 14 -39.0070 15 -39.0070 16 -39.0070 17 -95.0600 18 -95.0600 19 -95.0600 20 -95.0600 21 -94.8943 22 -94.8943 23 -94.8943 24 -94.8943 25 -93.8541 26 -93.8541 27 -93.5386 28 -93.5386 29 -93.3742 30 -93.3742 31 -93.3742 32 -93.3742 33 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-38.9401 116 -38.9402 117 -38.9401 118 -38.9402 119 -38.7332 120 -38.7331 121 -38.7332 122 -38.7331 123 -38.4154 124 -38.4154 125 -38.4154 126 -38.4154 127 -38.7643 128 -38.7643 129 -38.9313 130 -38.9313 E-fermi : -0.3812 XC(G=0): -8.4799 alpha+bet : -7.6209 Fermi energy: -0.3812150305 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1869 2.00000 2 -28.1868 2.00000 3 -27.8853 2.00000 4 -27.8846 2.00000 5 -27.8780 2.00000 6 -27.8770 2.00000 7 -27.8753 2.00000 8 -27.8750 2.00000 9 -23.4727 2.00000 10 -23.4638 2.00000 11 -23.4068 2.00000 12 -23.4045 2.00000 13 -23.3028 2.00000 14 -23.2968 2.00000 15 -23.2460 2.00000 16 -23.2408 2.00000 17 -20.7140 2.00000 18 -20.7051 2.00000 19 -20.4942 2.00000 20 -20.4796 2.00000 21 -19.9936 2.00000 22 -19.9910 2.00000 23 -19.9579 2.00000 24 -19.9337 2.00000 25 -19.9068 2.00000 26 -19.8998 2.00000 27 -19.8860 2.00000 28 -19.8821 2.00000 29 -19.8528 2.00000 30 -19.8508 2.00000 31 -19.8343 2.00000 32 -19.8161 2.00000 33 -19.7833 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2.00000 134 -6.7076 2.00000 135 -6.6958 2.00000 136 -6.5932 2.00000 137 -6.5575 2.00000 138 -6.4968 2.00000 139 -6.4344 2.00000 140 -6.4187 2.00000 141 -6.3948 2.00000 142 -6.3658 2.00000 143 -6.3077 2.00000 144 -6.2999 2.00000 145 -6.1416 2.00000 146 -6.1265 2.00000 147 -5.9648 2.00000 148 -5.9072 2.00000 149 -5.7496 2.00000 150 -5.7384 2.00000 151 -5.5051 2.00000 152 -5.4589 2.00000 153 -5.4262 2.00000 154 -5.4208 2.00000 155 -5.1109 2.00000 156 -5.0343 2.00000 157 -5.0224 2.00000 158 -4.8558 2.00000 159 -4.8362 2.00000 160 -4.7605 2.00000 161 -4.7505 2.00000 162 -4.6098 2.00000 163 -4.6004 2.00000 164 -4.5123 2.00000 165 -4.4648 2.00000 166 -4.3978 2.00000 167 -4.3047 2.00000 168 -4.2098 2.00000 169 -4.0874 2.00000 170 -3.9804 2.00000 171 -3.7611 2.00000 172 -3.7429 2.00000 173 -3.6591 2.00000 174 -3.6556 2.00000 175 -3.6258 2.00000 176 -3.6195 2.00000 177 -3.6040 2.00000 178 -3.5294 2.00000 179 -3.5206 2.00000 180 -3.4863 2.00000 181 -3.4713 2.00000 182 -3.3914 2.00000 183 -3.3860 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24.80656 6.23581 6.33048 -0.010503 0.056019 -0.008447 13.39331 6.23581 3.15641 0.010503 0.056019 0.008447 22.20803 3.31714 2.76246 -0.015935 -0.033529 -0.001573 15.99184 3.31714 6.72443 0.015935 -0.033529 0.001573 6.24232 5.04900 6.72176 0.015935 0.033529 0.001573 12.45851 5.04900 2.75980 -0.015935 0.033529 -0.001573 12.89957 0.00000 7.61900 0.050737 0.000000 -0.024628 5.80126 0.00000 1.86256 -0.050737 0.000000 0.024628 12.03187 0.00000 8.96155 -0.031363 0.000000 0.041927 6.66896 0.00000 0.52001 0.031363 0.000000 -0.041927 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3155044147 eV energy without entropy= -688.3155044147 energy(sigma->0) = -688.31550441 d Force = 0.6629349E-02[-0.114E-02, 0.144E-01] d Energy = 0.7618589E-02-0.989E-03 d Force = 0.3059870E+01[ 0.300E+01, 0.312E+01] d Ewald = 0.1014079E+01 0.205E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1352665E-01 (-0.1695821E+00) number of electron 559.9999974 magnetization augmentation part 35.1826896 magnetization free energy = -0.676130835420E+03 energy without entropy= -0.676130835420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2138291E-02 (-0.3871619E-02) number of electron 559.9999974 magnetization augmentation part 35.1731956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0912 1.0912 free energy = -0.676132973711E+03 energy without entropy= -0.676132973711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5827292E-03 (-0.1201266E-03) number of electron 559.9999974 magnetization augmentation part 35.1704070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 1.0837 1.9564 free energy = -0.676132390982E+03 energy without entropy= -0.676132390982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1423941E-03 (-0.7379173E-04) number of electron 559.9999974 magnetization augmentation part 35.1717165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 2.2821 1.0292 1.0292 free energy = -0.676132248588E+03 energy without entropy= -0.676132248588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.5329530E-05 (-0.1138679E-04) number of electron 559.9999974 magnetization augmentation part 35.1725241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.4131 0.8546 1.1514 1.1514 free energy = -0.676132243258E+03 energy without entropy= -0.676132243258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.2419816E-05 (-0.2554634E-05) number of electron 559.9999974 magnetization augmentation part 35.1725241 magnetization free energy = -0.676132240838E+03 energy without entropy= -0.676132240838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4708 2 -35.4708 3 -35.1448 4 -35.1448 5 -35.1523 6 -35.1524 7 -35.1523 8 -35.1524 9 -39.4856 10 -39.6804 11 -39.1561 12 -39.1561 13 -39.0160 14 -39.0160 15 -39.0160 16 -39.0160 17 -95.0664 18 -95.0664 19 -95.0664 20 -95.0664 21 -94.9003 22 -94.9003 23 -94.9003 24 -94.9003 25 -93.8518 26 -93.8518 27 -93.5361 28 -93.5361 29 -93.3718 30 -93.3718 31 -93.3718 32 -93.3718 33 -74.4421 34 -74.4421 35 -74.4421 36 -74.4421 37 -74.5208 38 -74.5208 39 -74.5208 40 -74.5208 41 -74.5858 42 -74.5858 43 -74.5858 44 -74.5858 45 -74.6698 46 -74.6698 47 -74.6698 48 -74.6698 49 -74.5602 50 -74.5602 51 -74.5602 52 -74.5602 53 -74.5855 54 -74.5855 55 -74.5855 56 -74.5855 57 -74.6074 58 -74.6074 59 -74.6074 60 -74.6074 61 -74.2106 62 -74.2106 63 -74.2106 64 -74.2106 65 -76.0122 66 -76.0122 67 -75.6981 68 -75.6981 69 -75.3028 70 -75.3028 71 -75.3028 72 -75.3028 73 -74.9087 74 -74.9087 75 -74.9087 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0.00000 311 7.8011 0.00000 312 7.8033 0.00000 313 7.8226 0.00000 314 7.8391 0.00000 315 7.9110 0.00000 316 7.9429 0.00000 317 7.9619 0.00000 318 7.9764 0.00000 319 8.0012 0.00000 320 8.0014 0.00000 321 8.0292 0.00000 322 8.0459 0.00000 323 8.1099 0.00000 324 8.1455 0.00000 325 8.1702 0.00000 326 8.1916 0.00000 327 8.2365 0.00000 328 8.2541 0.00000 329 8.2677 0.00000 330 8.3853 0.00000 331 8.4274 0.00000 332 8.4459 0.00000 333 8.4467 0.00000 334 8.4684 0.00000 335 8.5385 0.00000 336 8.5749 0.00000 337 8.6083 0.00000 338 8.6193 0.00000 339 8.6257 0.00000 340 8.6540 0.00000 341 8.6988 0.00000 342 8.7302 0.00000 343 8.7426 0.00000 344 8.7573 0.00000 345 8.8158 0.00000 346 8.8458 0.00000 347 8.8596 0.00000 348 8.9182 0.00000 349 8.9290 0.00000 350 8.9384 0.00000 351 8.9735 0.00000 352 8.9836 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1907 2.00000 2 -28.1907 2.00000 3 -27.8832 2.00000 4 -27.8832 2.00000 5 -27.8797 2.00000 6 -27.8797 2.00000 7 -27.8742 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0.043327 6.66955 0.00000 0.51675 0.024230 -0.000000 -0.043327 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3284263801 eV energy without entropy= -688.3284263801 energy(sigma->0) = -688.32842638 d Force = 0.1054816E-01[ 0.787E-02, 0.132E-01] d Energy = 0.1292197E-01-0.237E-02 d Force = 0.2231872E+01[ 0.221E+01, 0.225E+01] d Ewald = 0.2242440E+00 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012922 1 .order -0.012883 -0.015868 -0.009899 (g-gl).g = 0.627E-01 g.g = 0.615E-01 gl.gl = 0.859E-01 g(Force) = 0.540E-01 g(Stress)= 0.748E-02 ortho =-0.114E-03 gamma = 0.73017 trial = 0.25838 opt step = 0.68694 (harmonic = 0.68694) maximal distance =0.01198016 next E = -688.336598 (d E = -0.02109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7876421E-02 (-0.4658588E+00) number of electron 559.9999978 magnetization augmentation part 35.1867849 magnetization free energy = -0.676140119679E+03 energy without entropy= -0.676140119679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5788543E-02 (-0.1053840E-01) number of electron 559.9999978 magnetization augmentation part 35.1713057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 1.0952 free energy = -0.676145908222E+03 energy without entropy= -0.676145908222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1608755E-02 (-0.3314124E-03) number of electron 559.9999978 magnetization augmentation part 35.1664458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 1.0802 1.9612 free energy = -0.676144299467E+03 energy without entropy= -0.676144299467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3851737E-03 (-0.2014718E-03) number of electron 559.9999978 magnetization augmentation part 35.1684903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 2.2830 1.0297 1.0297 free energy = -0.676143914293E+03 energy without entropy= -0.676143914293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1104894E-04 (-0.3117937E-04) number of electron 559.9999978 magnetization augmentation part 35.1698671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.4155 1.1548 1.1548 0.8533 free energy = -0.676143903244E+03 energy without entropy= -0.676143903244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.4382957E-05 (-0.6995082E-05) number of electron 559.9999978 magnetization augmentation part 35.1698671 magnetization free energy = -0.676143898861E+03 energy without entropy= -0.676143898861E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4770 2 -35.4770 3 -35.1555 4 -35.1555 5 -35.1463 6 -35.1463 7 -35.1463 8 -35.1463 9 -39.4929 10 -39.7264 11 -39.1589 12 -39.1590 13 -39.0297 14 -39.0297 15 -39.0297 16 -39.0297 17 -95.0757 18 -95.0757 19 -95.0757 20 -95.0757 21 -94.9107 22 -94.9107 23 -94.9107 24 -94.9107 25 -93.8493 26 -93.8493 27 -93.5342 28 -93.5342 29 -93.3668 30 -93.3668 31 -93.3668 32 -93.3668 33 -74.4464 34 -74.4464 35 -74.4464 36 -74.4464 37 -74.5415 38 -74.5415 39 -74.5415 40 -74.5415 41 -74.5643 42 -74.5643 43 -74.5643 44 -74.5643 45 -74.6836 46 -74.6836 47 -74.6836 48 -74.6836 49 -74.5984 50 -74.5984 51 -74.5984 52 -74.5984 53 -74.5929 54 -74.5929 55 -74.5929 56 -74.5929 57 -74.6226 58 -74.6226 59 -74.6226 60 -74.6226 61 -74.1974 62 -74.1974 63 -74.1974 64 -74.1974 65 -76.0159 66 -76.0159 67 -75.7177 68 -75.7177 69 -75.3108 70 -75.3108 71 -75.3108 72 -75.3108 73 -74.9215 74 -74.9215 75 -74.9215 76 -74.9215 77 -75.1814 78 -75.1814 79 -75.1814 80 -75.1814 81 -75.1591 82 -75.1591 83 -75.1591 84 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EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.19285 E6 (eV) : -5.7565 E8 (eV) : -6.4363 % E8 : 52.79 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1115.93866 1115.93866 1115.93866 Ewald -5008.89252 -7709.86226 -7818.11432 -0.00000 0.00000 303.54796 Hartree 5958.54098 4152.22737 4269.49326 -0.00003 0.00000 263.64281 E(xc) -2506.06555 -2511.60166 -2511.58032 0.00009 0.00001 0.55260 Local -9115.91861 -4826.47537 -4832.82534 0.00137 0.00000 -579.65621 n-local -686.99306 -692.24239 -697.27156 0.00175 -0.00107 -0.66921 augment 153.60148 166.93200 165.64544 -0.00079 0.00024 1.59169 Kinetic 10099.74150 10313.09301 10318.92416 0.06528 0.00433 10.57380 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.37681 -9.70731 -9.45938 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3367496621 eV energy without entropy= -688.3367496621 energy(sigma->0) = -688.33674966 d Force = 0.5739929E-02[-0.157E-02, 0.130E-01] d Energy = 0.8323282E-02-0.258E-02 d Force = 0.3614866E+01[ 0.356E+01, 0.367E+01] d Ewald = 0.2778600E+00 0.334E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1303616E-01 (-0.1331548E+00) number of electron 559.9999981 magnetization augmentation part 35.1735450 magnetization free energy = -0.676156939402E+03 energy without entropy= -0.676156939402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1316352E-02 (-0.2793736E-02) number of electron 559.9999981 magnetization augmentation part 35.1645659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 1.0948 free energy = -0.676158255755E+03 energy without entropy= -0.676158255755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4657542E-03 (-0.1109966E-03) number of electron 559.9999981 magnetization augmentation part 35.1645426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.0204 1.8443 free energy = -0.676157790001E+03 energy without entropy= -0.676157790001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1166195E-03 (-0.4882782E-04) number of electron 559.9999981 magnetization augmentation part 35.1657921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.2309 1.0065 1.0065 free energy = -0.676157673381E+03 energy without entropy= -0.676157673381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.9542760E-05 (-0.7009784E-05) number of electron 559.9999981 magnetization augmentation part 35.1657921 magnetization free energy = -0.676157663838E+03 energy without entropy= -0.676157663838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4813 2 -35.4813 3 -35.1648 4 -35.1648 5 -35.1516 6 -35.1516 7 -35.1516 8 -35.1516 9 -39.4950 10 -39.7315 11 -39.1582 12 -39.1582 13 -39.0323 14 -39.0323 15 -39.0323 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in kB 0.33922 -2.14062 0.38853 0.00000 0.00000 -0.55440 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1547.78 direct lattice vectors reciprocal lattice vectors 19.523272864 0.000000000 -0.023646141 0.051226242 -0.059789291 0.004394242 9.761636432 8.362701551 -0.011823071 0.000000000 0.119578583 0.000000000 -0.813294303 0.000000000 9.481045958 0.000127760 0.000000000 0.105484554 length of vectors 19.523287184 12.853966814 9.515864652 0.078855543 0.119578583 0.105484632 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.151E+03 0.435E-05 0.564E+02 0.150E+03 0.606E-11 -.566E+02 0.128E+01 -.678E-20 0.156E+00 0.288E-02 0.284E-06 -.553E-02 0.151E+03 -.435E-05 -.564E+02 -.150E+03 -.792E-11 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6.57593 6.90091 0.027281 0.127417 0.015584 3.64641 2.12754 3.15415 0.008603 -0.029237 0.009315 15.06357 2.12754 6.30325 -0.008603 -0.029237 -0.009315 24.82520 6.23516 6.29143 -0.008603 0.029237 -0.009315 13.40805 6.23516 3.14233 0.008603 0.029237 0.009315 22.22961 3.30838 2.72954 -0.006543 -0.026488 -0.000524 16.00364 3.30838 6.70422 0.006543 -0.026488 0.000524 6.24200 5.05432 6.71604 0.006543 0.026488 0.000524 12.46798 5.05432 2.74136 -0.006543 0.026488 -0.000524 12.90803 0.00000 7.60346 0.010515 0.000000 0.017671 5.80195 0.00000 1.85394 -0.010515 0.000000 -0.017671 12.03857 0.00000 8.94979 -0.014193 0.000000 -0.007720 6.67141 0.00000 0.50761 0.014193 0.000000 0.007720 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3491381072 eV energy without entropy= -688.3491381072 energy(sigma->0) = -688.34913811 d Force = 0.1122218E-01[ 0.905E-02, 0.134E-01] d Energy = 0.1238845E-01-0.117E-02 d Force =-0.1099478E+01[-0.111E+01,-0.109E+01] d Ewald =-0.2660648E+01 0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012388 1 .order -0.012371 -0.014676 -0.010067 (g-gl).g = 0.754E-01 g.g = 0.762E-01 gl.gl = 0.615E-01 g(Force) = 0.744E-01 g(Stress)= 0.185E-02 ortho = 0.307E-03 gamma = 1.22537 trial = 0.19155 opt step = 0.60987 (harmonic = 0.60987) maximal distance =0.01676010 next E = -688.360113 (d E = -0.02336) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1026224E-01 (-0.6337297E+00) number of electron 559.9999985 magnetization augmentation part 35.1737938 magnetization free energy = -0.676167935620E+03 energy without entropy= -0.676167935620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6176242E-02 (-0.1322264E-01) number of electron 559.9999985 magnetization augmentation part 35.1543037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 1.1026 free energy = -0.676174111863E+03 energy without entropy= -0.676174111863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2266934E-02 (-0.5251715E-03) number of electron 559.9999985 magnetization augmentation part 35.1537180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0215 1.8427 free energy = -0.676171844928E+03 energy without entropy= -0.676171844928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5567137E-03 (-0.2305861E-03) number of electron 559.9999985 magnetization augmentation part 35.1563442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 2.2367 1.0103 1.0103 free energy = -0.676171288215E+03 energy without entropy= -0.676171288215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4102365E-04 (-0.3357786E-04) number of electron 559.9999985 magnetization augmentation part 35.1564153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 2.3723 1.1493 1.1493 0.8387 free energy = -0.676171247191E+03 energy without entropy= -0.676171247191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4934271E-05 (-0.7973584E-05) number of electron 559.9999985 magnetization augmentation part 35.1564153 magnetization free energy = -0.676171242257E+03 energy without entropy= -0.676171242257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4914 2 -35.4914 3 -35.1868 4 -35.1868 5 -35.1664 6 -35.1664 7 -35.1664 8 -35.1664 9 -39.4976 10 -39.7380 11 -39.1564 12 -39.1564 13 -39.0357 14 -39.0357 15 -39.0357 16 -39.0357 17 -95.0671 18 -95.0671 19 -95.0671 20 -95.0671 21 -94.9159 22 -94.9159 23 -94.9159 24 -94.9159 25 -93.8634 26 -93.8634 27 -93.5299 28 -93.5299 29 -93.3904 30 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-0.003469 0.037313 -0.018735 24.83652 6.23447 6.26794 -0.003469 -0.037313 -0.018735 13.41703 6.23447 3.13363 0.003469 -0.037313 0.018735 22.24274 3.30241 2.70941 -0.002769 -0.018243 0.006170 16.01081 3.30241 6.69217 0.002769 -0.018243 -0.006170 6.24177 5.05674 6.71293 0.002769 0.018243 -0.006170 12.47371 5.05674 2.73017 -0.002769 0.018243 0.006170 12.91374 0.00000 7.59428 -0.082435 -0.000000 0.058264 5.80174 0.00000 1.84882 0.082435 -0.000000 -0.058264 12.04211 0.00000 8.94364 -0.017891 -0.000000 -0.123396 6.67337 0.00000 0.49946 0.017891 -0.000000 0.123396 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3597314107 eV energy without entropy= -688.3597314107 energy(sigma->0) = -688.35973141 d Force = 0.9206593E-02[-0.135E-02, 0.198E-01] d Energy = 0.1059330E-01-0.139E-02 d Force =-0.2463996E+01[-0.250E+01,-0.243E+01] d Ewald =-0.5866423E+01 0.340E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5693788E-02 (-0.2038131E+00) number of electron 559.9999984 magnetization augmentation part 35.1602208 magnetization free energy = -0.676176940979E+03 energy without entropy= -0.676176940979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2883821E-02 (-0.4424760E-02) number of electron 559.9999984 magnetization augmentation part 35.1614868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 1.1617 free energy = -0.676179824801E+03 energy without entropy= -0.676179824801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7293653E-03 (-0.1384610E-03) number of electron 559.9999984 magnetization augmentation part 35.1652156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 1.0680 2.0484 free energy = -0.676179095435E+03 energy without entropy= -0.676179095435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1517694E-03 (-0.7860953E-04) number of electron 559.9999984 magnetization augmentation part 35.1657749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 2.2995 1.0373 1.0373 free energy = -0.676178943666E+03 energy without entropy= -0.676178943666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1382214E-06 (-0.1058672E-04) number of electron 559.9999984 magnetization augmentation part 35.1649287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 2.4448 0.8703 1.2234 1.2234 free energy = -0.676178943528E+03 energy without entropy= -0.676178943528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.4354806E-06 (-0.2055970E-05) number of electron 559.9999984 magnetization augmentation part 35.1649287 magnetization free energy = -0.676178943092E+03 energy without entropy= -0.676178943092E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4893 2 -35.4893 3 -35.1876 4 -35.1876 5 -35.1682 6 -35.1682 7 -35.1682 8 -35.1682 9 -39.4885 10 -39.7277 11 -39.1525 12 -39.1525 13 -39.0435 14 -39.0435 15 -39.0435 16 -39.0435 17 -95.0615 18 -95.0615 19 -95.0615 20 -95.0615 21 -94.9123 22 -94.9123 23 -94.9123 24 -94.9123 25 -93.8605 26 -93.8605 27 -93.5277 28 -93.5277 29 -93.3935 30 -93.3936 31 -93.3935 32 -93.3936 33 -74.4552 34 -74.4552 35 -74.4552 36 -74.4552 37 -74.5044 38 -74.5044 39 -74.5044 40 -74.5044 41 -74.5845 42 -74.5845 43 -74.5845 44 -74.5845 45 -74.6694 46 -74.6694 47 -74.6694 48 -74.6694 49 -74.5718 50 -74.5718 51 -74.5718 52 -74.5718 53 -74.5746 54 -74.5746 55 -74.5746 56 -74.5746 57 -74.6254 58 -74.6254 59 -74.6254 60 -74.6254 61 -74.2396 62 -74.2396 63 -74.2396 64 -74.2396 65 -75.9989 66 -75.9989 67 -75.7747 68 -75.7747 69 -75.3122 70 -75.3122 71 -75.3122 72 -75.3122 73 -74.9486 74 -74.9486 75 -74.9486 76 -74.9486 77 -75.1526 78 -75.1526 79 -75.1526 80 -75.1526 81 -75.1382 82 -75.1382 83 -75.1382 84 -75.1382 85 -75.2854 86 -75.2854 87 -39.1333 88 -39.1333 89 -39.8338 90 -39.8338 91 -38.5318 92 -38.5318 93 -39.9052 94 -39.9052 95 -38.3965 96 -38.3965 97 -38.3965 98 -38.3965 99 -38.9868 100 -38.9867 101 -38.9868 102 -38.9867 103 -38.2351 104 -38.2350 105 -38.2351 106 -38.2350 107 -38.8098 108 -38.8098 109 -38.8098 110 -38.8098 111 -38.7842 112 -38.7842 113 -38.7842 114 -38.7842 115 -38.8803 116 -38.8803 117 -38.8803 118 -38.8803 119 -38.6968 120 -38.6968 121 -38.6968 122 -38.6968 123 -38.3687 124 -38.3687 125 -38.3687 126 -38.3687 127 -38.7251 128 -38.7251 129 -38.8884 130 -38.8884 E-fermi : -0.3990 XC(G=0): -8.4723 alpha+bet : -7.6076 Fermi energy: -0.3989939809 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2088 2.00000 2 -28.2088 2.00000 3 -27.9222 2.00000 4 -27.9220 2.00000 5 -27.8971 2.00000 6 -27.8969 2.00000 7 -27.8895 2.00000 8 -27.8894 2.00000 9 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0.000000 0.087384 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3700453645 eV energy without entropy= -688.3700453645 energy(sigma->0) = -688.37004536 d Force = 0.9307713E-02[ 0.632E-02, 0.123E-01] d Energy = 0.1031395E-01-0.101E-02 d Force =-0.6625101E+01[-0.664E+01,-0.661E+01] d Ewald =-0.5399920E+01-0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010314 1 .order -0.010315 -0.013391 -0.007239 (g-gl).g = 0.524E-01 g.g = 0.499E-01 gl.gl = 0.762E-01 g(Force) = 0.469E-01 g(Stress)= 0.303E-02 ortho =-0.185E-02 gamma = 0.68675 trial = 0.27521 opt step = 0.59904 (harmonic = 0.59904) maximal distance =0.01272435 next E = -688.374305 (d E = -0.01457) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1580526E-02 (-0.2819735E+00) number of electron 559.9999979 magnetization augmentation part 35.1687612 magnetization free energy = -0.676177363002E+03 energy without entropy= -0.676177363002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3961470E-02 (-0.6108891E-02) number of electron 559.9999979 magnetization augmentation part 35.1702260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 1.1584 free energy = -0.676181324472E+03 energy without entropy= -0.676181324472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1011316E-02 (-0.1924010E-03) number of electron 559.9999979 magnetization augmentation part 35.1744978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 1.0706 2.0434 free energy = -0.676180313156E+03 energy without entropy= -0.676180313156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2116060E-03 (-0.1084795E-03) number of electron 559.9999979 magnetization augmentation part 35.1751085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.3000 1.0411 1.0411 free energy = -0.676180101550E+03 energy without entropy= -0.676180101550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1687076E-06 (-0.1454296E-04) number of electron 559.9999979 magnetization augmentation part 35.1741495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 2.4486 0.8734 1.2274 1.2274 free energy = -0.676180101719E+03 energy without entropy= -0.676180101719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.5602997E-06 (-0.2914806E-05) number of electron 559.9999979 magnetization augmentation part 35.1741495 magnetization free energy = -0.676180101158E+03 energy without entropy= -0.676180101158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4852 2 -35.4852 3 -35.1857 4 -35.1857 5 -35.1680 6 -35.1680 7 -35.1680 8 -35.1680 9 -39.4786 10 -39.7160 11 -39.1483 12 -39.1483 13 -39.0540 14 -39.0540 15 -39.0540 16 -39.0540 17 -95.0554 18 -95.0554 19 -95.0554 20 -95.0554 21 -94.9080 22 -94.9080 23 -94.9080 24 -94.9080 25 -93.8571 26 -93.8571 27 -93.5258 28 -93.5258 29 -93.3958 30 -93.3958 31 -93.3958 32 -93.3958 33 -74.4651 34 -74.4651 35 -74.4651 36 -74.4651 37 -74.5009 38 -74.5009 39 -74.5009 40 -74.5009 41 -74.5970 42 -74.5970 43 -74.5970 44 -74.5970 45 -74.6614 46 -74.6614 47 -74.6614 48 -74.6614 49 -74.5542 50 -74.5542 51 -74.5542 52 -74.5542 53 -74.5874 54 -74.5874 55 -74.5874 56 -74.5874 57 -74.6128 58 -74.6128 59 -74.6128 60 -74.6128 61 -74.2228 62 -74.2228 63 -74.2228 64 -74.2228 65 -75.9951 66 -75.9951 67 -75.7777 68 -75.7777 69 -75.3096 70 -75.3096 71 -75.3096 72 -75.3096 73 -74.9618 74 -74.9618 75 -74.9618 76 -74.9618 77 -75.1503 78 -75.1503 79 -75.1503 80 -75.1503 81 -75.1336 82 -75.1336 83 -75.1336 84 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3742800207 eV energy without entropy= -688.3742800207 energy(sigma->0) = -688.37428002 d Force = 0.3268600E-02[-0.897E-03, 0.743E-02] d Energy = 0.4234656E-02-0.966E-03 d Force =-0.7839815E+01[-0.786E+01,-0.782E+01] d Ewald =-0.6397535E+01-0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7166631E-02 (-0.1497148E+00) number of electron 559.9999976 magnetization augmentation part 35.1755982 magnetization free energy = -0.676187268349E+03 energy without entropy= -0.676187268349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1857379E-02 (-0.3112028E-02) number of electron 559.9999976 magnetization augmentation part 35.1767484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 1.1116 free energy = -0.676189125729E+03 energy without entropy= -0.676189125729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5432629E-03 (-0.1008137E-03) number of electron 559.9999976 magnetization augmentation part 35.1783230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 1.0634 1.8816 free energy = -0.676188582466E+03 energy without entropy= -0.676188582466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1359568E-03 (-0.4919057E-04) number of electron 559.9999976 magnetization augmentation part 35.1784102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 2.2481 0.9872 0.9872 free energy = -0.676188446509E+03 energy without entropy= -0.676188446509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1091510E-05 (-0.6678060E-05) number of electron 559.9999976 magnetization augmentation part 35.1784102 magnetization free energy = -0.676188447601E+03 energy without entropy= -0.676188447601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4841 2 -35.4841 3 -35.1904 4 -35.1904 5 -35.1649 6 -35.1649 7 -35.1649 8 -35.1649 9 -39.4749 10 -39.7264 11 -39.1513 12 -39.1513 13 -39.0496 14 -39.0496 15 -39.0496 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0.002586 9.06768 6.59279 6.90791 0.029302 0.063677 -0.002586 3.64960 2.11965 3.15566 0.017267 -0.068262 0.005165 15.06908 2.11965 6.26784 -0.017267 -0.068262 -0.005165 24.84611 6.22677 6.23457 -0.017267 0.068262 -0.005165 13.42663 6.22677 3.12239 0.017267 0.068262 0.005165 22.25598 3.29017 2.68188 0.011628 -0.008570 0.013315 16.01675 3.29017 6.67507 -0.011628 -0.008570 -0.013315 6.23972 5.05624 6.70834 -0.011628 0.008570 -0.013315 12.47895 5.05624 2.71515 0.011628 0.008570 0.013315 12.91486 0.00000 7.58446 -0.004488 -0.000000 0.016138 5.80381 0.00000 1.83904 0.004488 -0.000000 -0.016138 12.04324 0.00000 8.92994 -0.019104 -0.000000 -0.019804 6.67543 0.00000 0.49356 0.019104 -0.000000 0.019804 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3853369504 eV energy without entropy= -688.3853369504 energy(sigma->0) = -688.38533695 d Force = 0.9858114E-02[ 0.849E-02, 0.112E-01] d Energy = 0.1105693E-01-0.120E-02 d Force =-0.1876646E+01[-0.187E+01,-0.188E+01] d Ewald =-0.1275877E+01-0.601E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011057 1 .order -0.011071 -0.012610 -0.009532 (g-gl).g = 0.606E-01 g.g = 0.636E-01 gl.gl = 0.499E-01 g(Force) = 0.598E-01 g(Stress)= 0.388E-02 ortho =-0.220E-03 gamma = 1.21392 trial = 0.19899 opt step = 0.79597 (harmonic = 0.81530) maximal distance =0.02366903 next E = -688.400112 (d E = -0.02583) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3883514E-02 (-0.1344810E+01) number of electron 559.9999971 magnetization augmentation part 35.1836404 magnetization free energy = -0.676184562995E+03 energy without entropy= -0.676184562995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1633130E-01 (-0.2758006E-01) number of electron 559.9999971 magnetization augmentation part 35.1879687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1165 1.1165 free energy = -0.676200894298E+03 energy without entropy= -0.676200894298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4861309E-02 (-0.8856177E-03) number of electron 559.9999971 magnetization augmentation part 35.1913205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 1.0624 1.9008 free energy = -0.676196032989E+03 energy without entropy= -0.676196032989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1218501E-02 (-0.4329945E-03) number of electron 559.9999971 magnetization augmentation part 35.1911991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 2.2545 0.9874 0.9874 free energy = -0.676194814488E+03 energy without entropy= -0.676194814488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1240047E-04 (-0.5864816E-04) number of electron 559.9999971 magnetization augmentation part 35.1900905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.3346 0.8780 1.1320 1.1320 free energy = -0.676194826889E+03 energy without entropy= -0.676194826889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8179559E-06 (-0.1154612E-04) number of electron 559.9999971 magnetization augmentation part 35.1897288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 2.3745 1.3041 1.3041 0.9293 0.9293 free energy = -0.676194826071E+03 energy without entropy= -0.676194826071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3448833E-05 (-0.1566062E-05) number of electron 559.9999971 magnetization augmentation part 35.1897288 magnetization free energy = -0.676194822622E+03 energy without entropy= -0.676194822622E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4823 2 -35.4823 3 -35.2069 4 -35.2069 5 -35.1539 6 -35.1539 7 -35.1539 8 -35.1539 9 -39.4617 10 -39.7621 11 -39.1621 12 -39.1621 13 -39.0338 14 -39.0338 15 -39.0338 16 -39.0338 17 -95.0510 18 -95.0510 19 -95.0510 20 -95.0510 21 -94.8990 22 -94.8990 23 -94.8990 24 -94.8990 25 -93.8624 26 -93.8624 27 -93.5347 28 -93.5347 29 -93.3810 30 -93.3810 31 -93.3810 32 -93.3810 33 -74.4164 34 -74.4164 35 -74.4164 36 -74.4164 37 -74.5160 38 -74.5160 39 -74.5160 40 -74.5160 41 -74.5436 42 -74.5436 43 -74.5436 44 -74.5436 45 -74.6769 46 -74.6769 47 -74.6769 48 -74.6769 49 -74.5976 50 -74.5976 51 -74.5976 52 -74.5976 53 -74.5796 54 -74.5796 55 -74.5796 56 -74.5796 57 -74.6181 58 -74.6181 59 -74.6181 60 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-.185E-09 0.212E-09 0.134E-12 -.248E-12 -.568E-12 -.178E-13 0.222E-13 0.355E-14 0.391E-11 0.405E-11 -.847E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23273 0.00000 3.98046 -0.003434 -0.000000 -0.004330 5.48352 0.00000 5.42827 0.003434 -0.000000 0.004330 2.96164 0.00000 8.81531 -0.011115 -0.000000 -0.000353 15.75461 0.00000 0.59343 0.011115 -0.000000 0.000353 22.61992 5.13267 7.98934 0.015317 0.005984 -0.005523 15.65970 5.13267 1.32945 -0.015317 0.005984 0.005523 5.87801 3.20157 1.37442 -0.015317 -0.005984 0.005523 12.83824 3.20157 8.03432 0.015317 -0.005984 -0.005523 9.35813 0.00000 4.70437 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.46728 4.16712 4.72686 0.000000 -0.000000 -0.000000 14.24897 4.16712 4.68188 0.000000 -0.000000 -0.000000 19.33802 4.15921 2.26625 -0.016132 -0.092823 0.024704 18.94160 4.15921 7.05254 0.016132 -0.092823 -0.024704 9.15992 4.17503 7.09751 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8.84426 1.78255 7.16997 -0.029496 -0.089702 -0.101689 9.87199 1.78255 2.23876 0.029496 -0.089702 0.101689 20.18501 1.85095 6.06600 0.014106 -0.025128 -0.067977 18.09462 1.85095 3.25279 -0.014106 -0.025128 0.067977 8.31293 6.48329 3.29776 -0.014106 0.025128 0.067977 10.40332 6.48329 6.11097 0.014106 0.025128 -0.067977 18.85403 1.73334 6.86816 0.047170 -0.005411 -0.034136 19.42560 1.73334 2.45063 -0.047170 -0.005411 0.034136 9.64391 6.60090 2.49561 -0.047170 0.005411 0.034136 9.07234 6.60090 6.91313 0.047170 0.005411 -0.034136 3.65019 2.11374 3.15786 0.018087 -0.085769 -0.002030 15.06606 2.11374 6.25088 -0.018087 -0.085769 0.002030 24.84775 6.22050 6.20590 -0.018087 0.085769 0.002030 13.43188 6.22050 3.11288 0.018087 0.085769 -0.002030 22.26272 3.27881 2.65777 -0.053152 0.017355 -0.030401 16.01690 3.27881 6.66102 0.053152 0.017355 0.030401 6.23522 5.05543 6.70599 0.053152 -0.017355 0.030401 12.48103 5.05543 2.70274 -0.053152 -0.017355 -0.030401 12.91140 0.00000 7.57862 0.093012 -0.000000 -0.038153 5.80485 0.00000 1.83011 -0.093012 -0.000000 0.038153 12.04030 0.00000 8.91977 -0.027933 -0.000000 0.055224 6.67595 0.00000 0.48897 0.027933 -0.000000 -0.055224 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3998711918 eV energy without entropy= -688.3998711918 energy(sigma->0) = -688.39987119 d Force = 0.1329980E-01[ 0.114E-02, 0.255E-01] d Energy = 0.1453424E-01-0.123E-02 d Force =-0.5635168E+01[-0.561E+01,-0.566E+01] d Ewald =-0.3834872E+01-0.180E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9636738E-02 (-0.2049390E+00) number of electron 559.9999974 magnetization augmentation part 35.1862429 magnetization free energy = -0.676204462809E+03 energy without entropy= -0.676204462809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2569416E-02 (-0.4334102E-02) number of electron 559.9999975 magnetization augmentation part 35.1821856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 1.1116 free energy = -0.676207032225E+03 energy without entropy= -0.676207032225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7126562E-03 (-0.1559687E-03) number of electron 559.9999975 magnetization augmentation part 35.1798647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 1.0416 2.0049 free energy = -0.676206319569E+03 energy without entropy= -0.676206319569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1688819E-03 (-0.7586496E-04) number of electron 559.9999975 magnetization augmentation part 35.1801815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 2.2761 1.0217 1.0217 free energy = -0.676206150687E+03 energy without entropy= -0.676206150687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3492198E-05 (-0.1055081E-04) number of electron 559.9999975 magnetization augmentation part 35.1804378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 2.4282 1.1602 1.1602 0.8527 free energy = -0.676206147195E+03 energy without entropy= -0.676206147195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) :-0.1610460E-06 (-0.2136240E-05) number of electron 559.9999975 magnetization augmentation part 35.1804378 magnetization free energy = -0.676206147356E+03 energy without entropy= -0.676206147356E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4797 2 -35.4797 3 -35.2139 4 -35.2139 5 -35.1570 6 -35.1570 7 -35.1570 8 -35.1570 9 -39.4517 10 -39.7605 11 -39.1587 12 -39.1588 13 -39.0324 14 -39.0324 15 -39.0324 16 -39.0324 17 -95.0549 18 -95.0549 19 -95.0549 20 -95.0549 21 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0.020402 -0.000924 13.19770 5.61818 0.12920 0.035058 0.020402 0.000924 0.66204 0.00000 2.20649 -0.013350 0.000000 0.037722 18.05490 0.00000 7.19817 0.013350 0.000000 -0.037722 9.62587 0.00000 6.79869 0.177912 0.000000 0.096492 9.09107 0.00000 2.60598 -0.177912 0.000000 -0.096492 3.60673 2.90094 6.19820 -0.044749 0.002455 -0.075212 15.11021 2.90094 3.20646 0.044749 0.002455 0.075212 24.89442 5.42911 3.15721 0.044749 -0.002455 0.075212 13.39094 5.42911 6.14895 -0.044749 -0.002455 -0.075212 19.90786 5.95209 1.45632 -0.047662 -0.028050 -0.086782 18.37750 5.95209 7.84985 0.047662 -0.028050 0.086782 8.59329 2.37797 7.89910 0.047662 0.028050 0.086782 10.12365 2.37797 1.50557 -0.047662 0.028050 -0.086782 19.33390 2.30507 6.23039 -0.006786 -0.011630 0.037145 18.95145 2.30507 3.07577 0.006786 -0.011630 -0.037145 9.16725 6.02499 3.12502 0.006786 0.011630 -0.037145 9.54970 6.02499 6.27964 -0.006786 0.011630 0.037145 3.52911 3.08527 3.25140 0.041401 -0.011925 0.034359 15.18783 3.08527 6.15326 -0.041401 -0.011925 -0.034359 24.97204 5.24479 6.10402 -0.041401 0.011925 -0.034359 13.31332 5.24479 3.20215 0.041401 0.011925 0.034359 11.98919 0.00000 7.93751 -0.091941 0.000000 -0.045408 6.72775 0.00000 1.46716 0.091941 0.000000 0.045408 1.65015 0.00000 2.30834 0.025513 0.000000 -0.007587 17.06679 0.00000 7.09632 -0.025513 0.000000 0.007587 0.31614 0.00000 3.12400 0.132330 0.000000 -0.087678 18.40081 0.00000 6.28067 -0.132330 0.000000 0.087678 10.55627 0.00000 7.20303 -0.062609 0.000000 -0.017271 8.16067 0.00000 2.20163 0.062609 0.000000 0.017271 9.01189 0.00000 7.55583 0.077225 0.000000 -0.037184 9.70505 0.00000 1.84883 -0.077225 0.000000 0.037184 4.26175 2.53880 6.86606 0.051512 0.005227 0.065544 14.45519 2.53880 2.53860 -0.051512 0.005227 -0.065544 24.23940 5.79125 2.48935 -0.051512 -0.005227 -0.065544 14.04596 5.79125 6.81682 0.051512 -0.005227 0.065544 3.04489 2.13341 5.94596 -0.045624 0.018202 -0.014422 15.67205 2.13341 3.45871 0.045624 0.018202 0.014422 25.45626 6.19664 3.40946 0.045624 -0.018202 0.014422 12.82910 6.19664 5.89671 -0.045624 -0.018202 -0.014422 20.88253 6.07228 1.31532 0.086302 0.037634 -0.000957 17.40283 6.07228 7.99085 -0.086302 0.037634 0.000957 7.61862 2.25777 8.04009 -0.086302 -0.037634 0.000957 11.09832 2.25777 1.36457 0.086302 -0.037634 -0.000957 19.66232 6.55050 2.19129 0.043887 0.038332 0.045633 18.62304 6.55050 7.11488 -0.043887 0.038332 -0.045633 8.83883 1.77955 7.16413 -0.043887 -0.038332 -0.045633 9.87811 1.77955 2.24054 0.043887 -0.038332 0.045633 20.18473 1.84998 6.05696 0.032406 -0.033802 -0.071977 18.10063 1.84998 3.24921 -0.032406 -0.033802 0.071977 8.31642 6.48008 3.29845 -0.032406 0.033802 0.071977 10.40052 6.48008 6.10621 0.032406 0.033802 -0.071977 18.85965 1.72551 6.86669 0.039959 -0.001663 -0.025647 19.42570 1.72551 2.43947 -0.039959 -0.001663 0.025647 9.64150 6.60454 2.48872 -0.039959 0.001663 0.025647 9.07545 6.60454 6.91594 0.039959 0.001663 -0.025647 3.65095 2.11080 3.15918 0.013848 -0.046894 0.000792 15.06600 2.11080 6.24548 -0.013848 -0.046894 -0.000792 24.85020 6.21925 6.19624 -0.013848 0.046894 -0.000792 13.43515 6.21925 3.10993 0.013848 0.046894 0.000792 22.26655 3.27476 2.64908 -0.038683 0.017855 -0.022972 16.01881 3.27476 6.65709 0.038683 0.017855 0.022972 6.23460 5.05529 6.70634 0.038683 -0.017855 0.022972 12.48234 5.05529 2.69833 -0.038683 -0.017855 -0.022972 12.91206 0.00000 7.57728 0.057617 0.000000 -0.033932 5.80488 0.00000 1.82738 -0.057617 0.000000 0.033932 12.04003 0.00000 8.91773 -0.038210 0.000000 0.023553 6.67691 0.00000 0.48694 0.038210 0.000000 -0.023553 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4123289943 eV energy without entropy= -688.4123289943 energy(sigma->0) = -688.41232899 d Force = 0.1231239E-01[ 0.990E-02, 0.147E-01] d Energy = 0.1245780E-01-0.145E-03 d Force = 0.4979671E+01[ 0.499E+01, 0.497E+01] d Ewald = 0.3889697E+01 0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012458 1 .order -0.012413 -0.014865 -0.009961 (g-gl).g = 0.782E-01 g.g = 0.773E-01 gl.gl = 0.636E-01 g(Force) = 0.754E-01 g(Stress)= 0.189E-02 ortho = 0.991E-03 gamma = 1.22826 trial = 0.18924 opt step = 0.52275 (harmonic = 0.57361) maximal distance =0.02139130 next E = -688.421353 (d E = -0.02148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2827403E-02 (-0.6350925E+00) number of electron 559.9999982 magnetization augmentation part 35.1749677 magnetization free energy = -0.676208974598E+03 energy without entropy= -0.676208974598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7927126E-02 (-0.1335234E-01) number of electron 559.9999982 magnetization augmentation part 35.1680993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 1.1101 free energy = -0.676216901724E+03 energy without entropy= -0.676216901724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2190907E-02 (-0.4779763E-03) number of electron 559.9999982 magnetization augmentation part 35.1635586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 1.0417 2.0062 free energy = -0.676214710818E+03 energy without entropy= -0.676214710818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5224433E-03 (-0.2314308E-03) number of electron 559.9999982 magnetization augmentation part 35.1640831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 2.2835 1.0224 1.0224 free energy = -0.676214188374E+03 energy without entropy= -0.676214188374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8680639E-05 (-0.3186586E-04) number of electron 559.9999982 magnetization augmentation part 35.1645264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 2.4353 1.1619 1.1619 0.8532 free energy = -0.676214179694E+03 energy without entropy= -0.676214179694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1994842E-05 (-0.6840977E-05) number of electron 559.9999982 magnetization augmentation part 35.1645264 magnetization free energy = -0.676214181688E+03 energy without entropy= -0.676214181688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4752 2 -35.4752 3 -35.2250 4 -35.2250 5 -35.1646 6 -35.1646 7 -35.1646 8 -35.1646 9 -39.4352 10 -39.7551 11 -39.1528 12 -39.1528 13 -39.0304 14 -39.0304 15 -39.0304 16 -39.0304 17 -95.0625 18 -95.0625 19 -95.0625 20 -95.0625 21 -94.9053 22 -94.9053 23 -94.9053 24 -94.9053 25 -93.8741 26 -93.8741 27 -93.5411 28 -93.5411 29 -93.3852 30 -93.3852 31 -93.3852 32 -93.3852 33 -74.4400 34 -74.4400 35 -74.4400 36 -74.4400 37 -74.5183 38 -74.5183 39 -74.5183 40 -74.5183 41 -74.5800 42 -74.5800 43 -74.5800 44 -74.5800 45 -74.6721 46 -74.6721 47 -74.6721 48 -74.6721 49 -74.5861 50 -74.5861 51 -74.5861 52 -74.5861 53 -74.5545 54 -74.5545 55 -74.5545 56 -74.5545 57 -74.6069 58 -74.6069 59 -74.6069 60 -74.6069 61 -74.2318 62 -74.2318 63 -74.2318 64 -74.2318 65 -76.0629 66 -76.0629 67 -75.7570 68 -75.7570 69 -75.2955 70 -75.2955 71 -75.2955 72 -75.2955 73 -74.9492 74 -74.9492 75 -74.9492 76 -74.9492 77 -75.1784 78 -75.1784 79 -75.1784 80 -75.1784 81 -75.1089 82 -75.1089 83 -75.1089 84 -75.1089 85 -75.3325 86 -75.3325 87 -39.1887 88 -39.1887 89 -39.8671 90 -39.8671 91 -38.5153 92 -38.5153 93 -39.8858 94 -39.8858 95 -38.4018 96 -38.4019 97 -38.4018 98 -38.4019 99 -38.9640 100 -38.9639 101 -38.9640 102 -38.9639 103 -38.2591 104 -38.2591 105 -38.2591 106 -38.2591 107 -38.8072 108 -38.8072 109 -38.8072 110 -38.8072 111 -38.8402 112 -38.8401 113 -38.8402 114 -38.8401 115 -38.8838 116 -38.8839 117 -38.8838 118 -38.8839 119 -38.6622 120 -38.6622 121 -38.6622 122 -38.6622 123 -38.3430 124 -38.3429 125 -38.3430 126 -38.3429 127 -38.7930 128 -38.7930 129 -38.9393 130 -38.9393 E-fermi : -0.3924 XC(G=0): -8.4711 alpha+bet : -7.6064 Fermi energy: -0.3923950021 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1949 2.00000 2 -28.1948 2.00000 3 -27.9576 2.00000 4 -27.9575 2.00000 5 -27.8931 2.00000 6 -27.8931 2.00000 7 -27.8855 2.00000 8 -27.8855 2.00000 9 -23.4629 2.00000 10 -23.4531 2.00000 11 -23.3995 2.00000 12 -23.3963 2.00000 13 -23.2965 2.00000 14 -23.2897 2.00000 15 -23.2409 2.00000 16 -23.2352 2.00000 17 -20.7729 2.00000 18 -20.7648 2.00000 19 -20.5755 2.00000 20 -20.5606 2.00000 21 -19.9768 2.00000 22 -19.9740 2.00000 23 -19.9552 2.00000 24 -19.9349 2.00000 25 -19.9060 2.00000 26 -19.9002 2.00000 27 -19.8787 2.00000 28 -19.8787 2.00000 29 -19.8659 2.00000 30 -19.8550 2.00000 31 -19.7786 2.00000 32 -19.7704 2.00000 33 -19.7427 2.00000 34 -19.7387 2.00000 35 -19.7141 2.00000 36 -19.7049 2.00000 37 -19.6162 2.00000 38 -19.6032 2.00000 39 -19.3201 2.00000 40 -19.2780 2.00000 41 -19.2575 2.00000 42 -19.2532 2.00000 43 -19.2153 2.00000 44 -19.2127 2.00000 45 -19.1972 2.00000 46 -19.1920 2.00000 47 -19.1916 2.00000 48 -19.1586 2.00000 49 -19.1580 2.00000 50 -19.1347 2.00000 51 -19.1229 2.00000 52 -19.1039 2.00000 53 -19.1034 2.00000 54 -19.0759 2.00000 55 -19.0397 2.00000 56 -19.0212 2.00000 57 -19.0156 2.00000 58 -19.0134 2.00000 59 -19.0060 2.00000 60 -18.9937 2.00000 61 -18.9637 2.00000 62 -18.9497 2.00000 63 -13.4758 2.00000 64 -13.4751 2.00000 65 -13.1102 2.00000 66 -13.1070 2.00000 67 -13.0522 2.00000 68 -13.0501 2.00000 69 -12.9801 2.00000 70 -12.9796 2.00000 71 -11.7184 2.00000 72 -11.7182 2.00000 73 -11.6939 2.00000 74 -11.6917 2.00000 75 -11.6642 2.00000 76 -11.6641 2.00000 77 -11.4901 2.00000 78 -11.4881 2.00000 79 -11.4775 2.00000 80 -11.4764 2.00000 81 -11.4635 2.00000 82 -11.4619 2.00000 83 -11.4610 2.00000 84 -11.4523 2.00000 85 -11.4246 2.00000 86 -11.4244 2.00000 87 -11.3923 2.00000 88 -11.3907 2.00000 89 -11.3844 2.00000 90 -11.3832 2.00000 91 -11.3747 2.00000 92 -11.3688 2.00000 93 -11.3622 2.00000 94 -11.3600 2.00000 95 -9.6168 2.00000 96 -9.4247 2.00000 97 -9.3806 2.00000 98 -9.3026 2.00000 99 -9.1993 2.00000 100 -9.0257 2.00000 101 -8.9969 2.00000 102 -8.8815 2.00000 103 -8.5442 2.00000 104 -8.5234 2.00000 105 -8.5166 2.00000 106 -8.4840 2.00000 107 -7.9364 2.00000 108 -7.9022 2.00000 109 -7.8940 2.00000 110 -7.8723 2.00000 111 -7.7808 2.00000 112 -7.7699 2.00000 113 -7.7295 2.00000 114 -7.7207 2.00000 115 -7.6685 2.00000 116 -7.6585 2.00000 117 -7.6536 2.00000 118 -7.6447 2.00000 119 -7.6128 2.00000 120 -7.5539 2.00000 121 -7.5225 2.00000 122 -7.5170 2.00000 123 -7.4871 2.00000 124 -7.4279 2.00000 125 -7.2424 2.00000 126 -7.1259 2.00000 127 -7.0819 2.00000 128 -7.0696 2.00000 129 -6.9143 2.00000 130 -6.8804 2.00000 131 -6.7451 2.00000 132 -6.7391 2.00000 133 -6.7386 2.00000 134 -6.7047 2.00000 135 -6.6934 2.00000 136 -6.5969 2.00000 137 -6.5487 2.00000 138 -6.4909 2.00000 139 -6.4288 2.00000 140 -6.4130 2.00000 141 -6.3870 2.00000 142 -6.3650 2.00000 143 -6.2979 2.00000 144 -6.2898 2.00000 145 -6.1466 2.00000 146 -6.1246 2.00000 147 -5.9705 2.00000 148 -5.9157 2.00000 149 -5.7777 2.00000 150 -5.7603 2.00000 151 -5.5545 2.00000 152 -5.4756 2.00000 153 -5.4501 2.00000 154 -5.4340 2.00000 155 -5.1076 2.00000 156 -5.0388 2.00000 157 -5.0297 2.00000 158 -4.8509 2.00000 159 -4.8438 2.00000 160 -4.8071 2.00000 161 -4.7606 2.00000 162 -4.6198 2.00000 163 -4.6065 2.00000 164 -4.5601 2.00000 165 -4.4973 2.00000 166 -4.4419 2.00000 167 -4.3957 2.00000 168 -4.2905 2.00000 169 -4.1297 2.00000 170 -4.0536 2.00000 171 -3.7566 2.00000 172 -3.7539 2.00000 173 -3.6605 2.00000 174 -3.6497 2.00000 175 -3.6439 2.00000 176 -3.6138 2.00000 177 -3.6112 2.00000 178 -3.5396 2.00000 179 -3.5381 2.00000 180 -3.4987 2.00000 181 -3.4603 2.00000 182 -3.4071 2.00000 183 -3.3833 2.00000 184 -3.3570 2.00000 185 -3.3537 2.00000 186 -3.3524 2.00000 187 -3.2920 2.00000 188 -3.2623 2.00000 189 -3.2515 2.00000 190 -3.2016 2.00000 191 -3.1556 2.00000 192 -3.1523 2.00000 193 -3.1456 2.00000 194 -3.1422 2.00000 195 -3.0948 2.00000 196 -3.0467 2.00000 197 -3.0232 2.00000 198 -2.9970 2.00000 199 -2.9792 2.00000 200 -2.9726 2.00000 201 -2.9061 2.00000 202 -2.8221 2.00000 203 -2.8000 2.00000 204 -2.7985 2.00000 205 -2.7569 2.00000 206 -2.7427 2.00000 207 -2.7041 2.00000 208 -2.6607 2.00000 209 -2.6110 2.00000 210 -2.5919 2.00000 211 -2.5777 2.00000 212 -2.5550 2.00000 213 -2.5039 2.00000 214 -2.4839 2.00000 215 -2.4520 2.00000 216 -2.4379 2.00000 217 -2.4373 2.00000 218 -2.3543 2.00000 219 -2.2662 2.00000 220 -2.2518 2.00000 221 -2.2482 2.00000 222 -2.2044 2.00000 223 -2.1809 2.00000 224 -2.0167 2.00000 225 -1.9519 2.00000 226 -1.9282 2.00000 227 -1.9219 2.00000 228 -1.8924 2.00000 229 -1.8856 2.00000 230 -1.7993 2.00000 231 -1.7795 2.00000 232 -1.7533 2.00000 233 -1.7248 2.00000 234 -1.7026 2.00000 235 -1.6772 2.00000 236 -1.6561 2.00000 237 -1.6064 2.00000 238 -1.5881 2.00000 239 -1.4999 2.00000 240 -1.4916 2.00000 241 -1.4490 2.00000 242 -1.4270 2.00000 243 -1.3935 2.00000 244 -1.3674 2.00000 245 -1.3623 2.00000 246 -1.3022 2.00000 247 -1.2744 2.00000 248 -1.2550 2.00000 249 -1.2207 2.00000 250 -1.2183 2.00000 251 -1.2041 2.00000 252 -1.1783 2.00000 253 -1.1711 2.00000 254 -1.1455 2.00000 255 -1.1344 2.00000 256 -1.1140 2.00000 257 -1.0846 2.00000 258 -1.0501 2.00000 259 -1.0451 2.00000 260 -1.0441 2.00000 261 -1.0319 2.00000 262 -1.0284 2.00000 263 -1.0077 2.00000 264 -0.9865 2.00000 265 -0.9467 2.00000 266 -0.9331 2.00000 267 -0.9247 2.00000 268 -0.9222 2.00000 269 -0.8946 2.00000 270 -0.8786 2.00000 271 -0.8784 2.00000 272 -0.8754 2.00000 273 -0.8531 2.00000 274 -0.8288 2.00000 275 -0.7640 2.00000 276 -0.7299 2.00000 277 -0.7290 2.00000 278 -0.7261 2.00000 279 -0.6622 2.00000 280 -0.6432 2.00000 281 4.2396 0.00000 282 5.1500 0.00000 283 5.4974 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-0.005996 0.020685 -0.005712 24.85454 6.21705 6.17920 -0.005996 -0.020685 -0.005712 13.44092 6.21705 3.10473 0.005996 -0.020685 0.005712 22.27330 3.26763 2.63377 -0.013167 0.018854 -0.009759 16.02216 3.26763 6.65017 0.013167 0.018854 0.009759 6.23351 5.05504 6.70694 0.013167 -0.018854 0.009759 12.48465 5.05504 2.69054 -0.013167 -0.018854 -0.009759 12.91323 0.00000 7.57493 -0.003539 -0.000000 -0.027325 5.80494 0.00000 1.82256 0.003539 -0.000000 0.027325 12.03957 0.00000 8.91413 -0.056274 -0.000000 -0.031555 6.67860 0.00000 0.48335 0.056274 -0.000000 0.031555 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4223685212 eV energy without entropy= -688.4223685212 energy(sigma->0) = -688.42236852 d Force = 0.9995443E-02[ 0.255E-02, 0.174E-01] d Energy = 0.1003953E-01-0.441E-04 d Force = 0.8794866E+01[ 0.881E+01, 0.877E+01] d Ewald = 0.6880564E+01 0.191E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2455220E-03 (-0.1540177E-01) number of electron 559.9999983 magnetization augmentation part 35.1640347 magnetization free energy = -0.676213934172E+03 energy without entropy= -0.676213934172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1985203E-03 (-0.3295644E-03) number of electron 559.9999983 magnetization augmentation part 35.1629488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 1.1201 free energy = -0.676214132692E+03 energy without entropy= -0.676214132692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5348728E-04 (-0.1216623E-04) number of electron 559.9999983 magnetization augmentation part 35.1623753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 1.0352 2.0053 free energy = -0.676214079205E+03 energy without entropy= -0.676214079205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1232239E-04 (-0.5663020E-05) number of electron 559.9999983 magnetization augmentation part 35.1624614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2811 1.0125 1.0125 free energy = -0.676214066882E+03 energy without entropy= -0.676214066882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.4652029E-06 (-0.6845696E-06) number of electron 559.9999983 magnetization augmentation part 35.1624614 magnetization free energy = -0.676214066417E+03 energy without entropy= -0.676214066417E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4741 2 -35.4741 3 -35.2276 4 -35.2276 5 -35.1662 6 -35.1662 7 -35.1662 8 -35.1662 9 -39.4316 10 -39.7541 11 -39.1512 12 -39.1512 13 -39.0302 14 -39.0302 15 -39.0302 16 -39.0302 17 -95.0632 18 -95.0632 19 -95.0632 20 -95.0632 21 -94.9061 22 -94.9061 23 -94.9061 24 -94.9061 25 -93.8750 26 -93.8750 27 -93.5421 28 -93.5421 29 -93.3856 30 -93.3856 31 -93.3856 32 -93.3856 33 -74.4421 34 -74.4421 35 -74.4421 36 -74.4421 37 -74.5187 38 -74.5187 39 -74.5187 40 -74.5187 41 -74.5816 42 -74.5816 43 -74.5816 44 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0.007633 6.23335 5.05500 6.70704 0.009075 -0.019034 0.007633 12.48501 5.05500 2.68933 -0.009075 -0.019034 -0.007633 12.91341 0.00000 7.57456 -0.012876 0.000000 -0.026458 5.80495 0.00000 1.82181 0.012876 0.000000 0.026458 12.03949 0.00000 8.91357 -0.059133 0.000000 -0.039883 6.67886 0.00000 0.48280 0.059133 0.000000 0.039883 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4225657193 eV energy without entropy= -688.4225657193 energy(sigma->0) = -688.42256572 d Force = 0.2120632E-03[ 0.287E-04, 0.395E-03] d Energy = 0.1971981E-03 0.149E-04 d Force = 0.1374495E+01[ 0.137E+01, 0.137E+01] d Ewald = 0.1075179E+01 0.299E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3048182E-02 (-0.1488420E+00) number of electron 559.9999990 magnetization augmentation part 35.1613365 magnetization free energy = -0.676217115064E+03 energy without entropy= -0.676217115064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2224085E-02 (-0.3377725E-02) number of electron 559.9999990 magnetization augmentation part 35.1628868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 1.1401 free energy = -0.676219339149E+03 energy without entropy= -0.676219339149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5355783E-03 (-0.1114362E-03) number of electron 559.9999990 magnetization augmentation part 35.1643045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 1.0527 1.8793 free energy = -0.676218803571E+03 energy without entropy= -0.676218803571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1175976E-03 (-0.5310291E-04) number of electron 559.9999990 magnetization augmentation part 35.1644578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 2.2165 1.0282 1.0282 free energy = -0.676218685973E+03 energy without entropy= -0.676218685973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1325665E-05 (-0.7498005E-05) number of electron 559.9999990 magnetization augmentation part 35.1644578 magnetization free energy = -0.676218684648E+03 energy without entropy= -0.676218684648E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4722 2 -35.4722 3 -35.2273 4 -35.2273 5 -35.1634 6 -35.1634 7 -35.1634 8 -35.1634 9 -39.4226 10 -39.7575 11 -39.1475 12 -39.1475 13 -39.0330 14 -39.0330 15 -39.0330 16 -39.0330 17 -95.0585 18 -95.0585 19 -95.0585 20 -95.0585 21 -94.9091 22 -94.9091 23 -94.9091 24 -94.9091 25 -93.8745 26 -93.8745 27 -93.5457 28 -93.5457 29 -93.3886 30 -93.3886 31 -93.3886 32 -93.3886 33 -74.4484 34 -74.4484 35 -74.4484 36 -74.4484 37 -74.5209 38 -74.5209 39 -74.5209 40 -74.5209 41 -74.5772 42 -74.5772 43 -74.5772 44 -74.5772 45 -74.6654 46 -74.6654 47 -74.6654 48 -74.6654 49 -74.5872 50 -74.5872 51 -74.5872 52 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0.016278 19.68783 6.54537 2.18457 0.051785 -0.035859 -0.024348 18.61486 6.54537 7.08825 -0.051785 -0.035859 0.024348 8.82345 1.77177 7.14876 -0.051785 0.035859 0.024348 9.89641 1.77177 2.24508 0.051785 0.035859 -0.024348 20.18555 1.84638 6.03165 0.021395 -0.027815 -0.068312 18.11714 1.84638 3.24118 -0.021395 -0.027815 0.068312 8.32573 6.47075 3.30169 -0.021395 0.027815 0.068312 10.39413 6.47075 6.09215 0.021395 0.027815 -0.068312 18.87649 1.70359 6.86318 0.016916 -0.004925 0.004575 19.42619 1.70359 2.40965 -0.016916 -0.004925 -0.004575 9.63478 6.61355 2.47015 -0.016916 0.004925 -0.004575 9.08508 6.61355 6.92368 0.016916 0.004925 0.004575 3.65338 2.10270 3.16295 0.008161 -0.009107 -0.000088 15.06647 2.10270 6.23089 -0.008161 -0.009107 0.000088 24.85789 6.21443 6.17038 -0.008161 0.009107 0.000088 13.44480 6.21443 3.10244 0.008161 0.009107 -0.000088 22.27771 3.26325 2.62603 0.033300 0.009278 0.016423 16.02498 3.26325 6.64679 -0.033300 0.009278 -0.016423 6.23356 5.05388 6.70730 -0.033300 -0.009278 -0.016423 12.48630 5.05388 2.68654 0.033300 -0.009278 0.016423 12.91449 0.00000 7.57349 -0.025615 -0.000000 -0.022236 5.80537 0.00000 1.82034 0.025615 -0.000000 0.022236 12.03936 0.00000 8.91165 -0.058232 -0.000000 -0.027136 6.68050 0.00000 0.48219 0.058232 -0.000000 0.027136 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4301760572 eV energy without entropy= -688.4301760572 energy(sigma->0) = -688.43017606 d Force = 0.7367598E-02[ 0.490E-02, 0.984E-02] d Energy = 0.7610338E-02-0.243E-03 d Force =-0.5113144E+00[-0.507E+00,-0.515E+00] d Ewald = 0.3580412E+00-0.869E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007610 1 .order -0.007641 -0.010157 -0.005125 (g-gl).g = 0.411E-01 g.g = 0.381E-01 gl.gl = 0.773E-01 g(Force) = 0.366E-01 g(Stress)= 0.143E-02 ortho = 0.130E-03 gamma = 0.53147 trial = 0.26632 opt step = 0.53754 (harmonic = 0.53754) maximal distance =0.01398002 next E = -688.432817 (d E = -0.01025) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2180154E-02 (-0.1542602E+00) number of electron 559.9999995 magnetization augmentation part 35.1626742 magnetization free energy = -0.676216505819E+03 energy without entropy= -0.676216505819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2319675E-02 (-0.3505976E-02) number of electron 559.9999995 magnetization augmentation part 35.1642061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 1.1462 free energy = -0.676218825494E+03 energy without entropy= -0.676218825494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5509496E-03 (-0.1141513E-03) number of electron 559.9999995 magnetization augmentation part 35.1656147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 1.0484 1.8972 free energy = -0.676218274544E+03 energy without entropy= -0.676218274544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1205866E-03 (-0.5461298E-04) number of electron 559.9999995 magnetization augmentation part 35.1657394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 2.2219 1.0312 1.0312 free energy = -0.676218153958E+03 energy without entropy= -0.676218153958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1551314E-05 (-0.7936108E-05) number of electron 559.9999995 magnetization augmentation part 35.1657394 magnetization free energy = -0.676218152406E+03 energy without entropy= -0.676218152406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4698 2 -35.4698 3 -35.2270 4 -35.2270 5 -35.1596 6 -35.1596 7 -35.1596 8 -35.1596 9 -39.4123 10 -39.7618 11 -39.1434 12 -39.1434 13 -39.0363 14 -39.0363 15 -39.0363 16 -39.0363 17 -95.0537 18 -95.0537 19 -95.0537 20 -95.0537 21 -94.9123 22 -94.9123 23 -94.9123 24 -94.9123 25 -93.8741 26 -93.8741 27 -93.5499 28 -93.5499 29 -93.3910 30 -93.3910 31 -93.3910 32 -93.3910 33 -74.4549 34 -74.4549 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0.050399 -0.006795 22.28114 3.25992 2.62058 0.076329 -0.000539 0.040897 16.02731 3.25992 6.64445 -0.076329 -0.000539 -0.040897 6.23378 5.05274 6.70756 -0.076329 0.000539 -0.040897 12.48761 5.05274 2.68369 0.076329 0.000539 0.040897 12.91559 0.00000 7.57241 -0.039033 0.000000 -0.017784 5.80580 0.00000 1.81885 0.039033 0.000000 0.017784 12.03922 0.00000 8.90969 -0.057379 0.000000 -0.014345 6.68217 0.00000 0.48156 0.057379 0.000000 0.014345 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4326875975 eV energy without entropy= -688.4326875975 energy(sigma->0) = -688.43268760 d Force = 0.2419268E-02[-0.150E-03, 0.499E-02] d Energy = 0.2511540E-02-0.923E-04 d Force =-0.5123888E+00[-0.508E+00,-0.517E+00] d Ewald = 0.3740710E+00-0.886E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2532159E-02 (-0.1403966E+00) number of electron 560.0000000 magnetization augmentation part 35.1663944 magnetization free energy = -0.676220686117E+03 energy without entropy= -0.676220686117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1973120E-02 (-0.2965850E-02) number of electron 560.0000000 magnetization augmentation part 35.1700019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 1.0305 free energy = -0.676222659237E+03 energy without entropy= -0.676222659237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4043354E-03 (-0.8973749E-04) number of electron 560.0000000 magnetization augmentation part 35.1731402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5642 0.9916 2.1368 free energy = -0.676222254901E+03 energy without entropy= -0.676222254901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1210636E-03 (-0.5435572E-04) number of electron 560.0000000 magnetization augmentation part 35.1735347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.3451 0.9518 0.9518 free energy = -0.676222133837E+03 energy without entropy= -0.676222133837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1314802E-05 (-0.8987487E-05) number of electron 560.0000000 magnetization augmentation part 35.1735347 magnetization free energy = -0.676222132523E+03 energy without entropy= -0.676222132523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4714 2 -35.4714 3 -35.2310 4 -35.2310 5 -35.1592 6 -35.1592 7 -35.1592 8 -35.1592 9 -39.4073 10 -39.7684 11 -39.1440 12 -39.1440 13 -39.0308 14 -39.0308 15 -39.0308 16 -39.0308 17 -95.0460 18 -95.0460 19 -95.0460 20 -95.0460 21 -94.9109 22 -94.9109 23 -94.9109 24 -94.9109 25 -93.8780 26 -93.8780 27 -93.5555 28 -93.5555 29 -93.3888 30 -93.3888 31 -93.3888 32 -93.3888 33 -74.4448 34 -74.4448 35 -74.4448 36 -74.4448 37 -74.5106 38 -74.5106 39 -74.5106 40 -74.5106 41 -74.5579 42 -74.5579 43 -74.5579 44 -74.5579 45 -74.6592 46 -74.6592 47 -74.6592 48 -74.6592 49 -74.5899 50 -74.5899 51 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0.154E-04 ----------------------------------------------------------------------------------------------- -.108E-09 0.398E-10 0.113E-09 -.316E-12 -.505E-12 0.000E+00 0.888E-15 0.888E-14 -.178E-14 0.515E-11 -.319E-11 -.116E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25174 0.00000 3.96655 -0.027150 -0.000000 -0.008152 5.46815 0.00000 5.42281 0.027150 -0.000000 0.008152 2.94667 0.00000 8.81656 -0.024152 -0.000000 0.008869 15.77322 0.00000 0.57279 0.024152 -0.000000 -0.008869 22.63312 5.12522 7.96057 0.019063 -0.001682 -0.014938 15.67472 5.12522 1.29767 -0.019063 -0.001682 0.014938 5.88074 3.18309 1.36323 -0.019063 0.001682 0.014938 12.83914 3.18309 8.02613 0.019063 0.001682 -0.014938 9.35994 0.00000 4.69468 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.46295 4.15415 4.72745 0.000000 -0.000000 -0.000000 14.25693 4.15415 4.66190 0.000000 -0.000000 -0.000000 19.36042 4.13800 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-0.003855 -0.023652 12.48768 5.05153 2.68160 0.046735 -0.003855 0.023652 12.91418 0.00000 7.57161 -0.009261 -0.000000 -0.024175 5.80571 0.00000 1.81774 0.009261 -0.000000 0.024175 12.03662 0.00000 8.90823 -0.050121 -0.000000 0.000718 6.68327 0.00000 0.48112 0.050121 -0.000000 -0.000718 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4405986932 eV energy without entropy= -688.4405986932 energy(sigma->0) = -688.44059869 d Force = 0.7660506E-02[ 0.646E-02, 0.886E-02] d Energy = 0.7911096E-02-0.251E-03 d Force =-0.3234006E+01[-0.322E+01,-0.325E+01] d Ewald =-0.1892633E+01-0.134E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007911 1 .order -0.007975 -0.009299 -0.006652 (g-gl).g = 0.440E-01 g.g = 0.439E-01 gl.gl = 0.381E-01 g(Force) = 0.423E-01 g(Stress)= 0.167E-02 ortho =-0.219E-03 gamma = 1.15619 trial = 0.21282 opt step = 0.74758 (harmonic = 0.74758) maximal distance =0.02316059 next E = -688.449020 (d E = -0.01633) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1047104E-01 (-0.8863099E+00) number of electron 560.0000008 magnetization augmentation part 35.1750854 magnetization free energy = -0.676211662800E+03 energy without entropy= -0.676211662800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1226133E-01 (-0.1863296E-01) number of electron 560.0000008 magnetization augmentation part 35.1846970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 1.0386 free energy = -0.676223924134E+03 energy without entropy= -0.676223924134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2578080E-02 (-0.5710351E-03) number of electron 560.0000008 magnetization augmentation part 35.1918428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 0.9893 2.1351 free energy = -0.676221346054E+03 energy without entropy= -0.676221346054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7575152E-03 (-0.3419488E-03) number of electron 560.0000008 magnetization augmentation part 35.1925272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 2.3360 0.9500 0.9500 free energy = -0.676220588539E+03 energy without entropy= -0.676220588539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1105364E-04 (-0.5541335E-04) number of electron 560.0000008 magnetization augmentation part 35.1899290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.3662 1.1289 1.1289 0.8533 free energy = -0.676220577485E+03 energy without entropy= -0.676220577485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3806359E-05 (-0.1713393E-04) number of electron 560.0000008 magnetization augmentation part 35.1891324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.3354 1.2452 1.2452 0.9208 0.9208 free energy = -0.676220573679E+03 energy without entropy= -0.676220573679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5383823E-05 (-0.1791545E-05) number of electron 560.0000008 magnetization augmentation part 35.1891324 magnetization free energy = -0.676220568295E+03 energy without entropy= -0.676220568295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4776 2 -35.4776 3 -35.2422 4 -35.2422 5 -35.1595 6 -35.1595 7 -35.1595 8 -35.1595 9 -39.3958 10 -39.7832 11 -39.1476 12 -39.1476 13 -39.0135 14 -39.0135 15 -39.0135 16 -39.0135 17 -95.0276 18 -95.0276 19 -95.0276 20 -95.0276 21 -94.9064 22 -94.9064 23 -94.9064 24 -94.9064 25 -93.8893 26 -93.8893 27 -93.5689 28 -93.5689 29 -93.3841 30 -93.3841 31 -93.3841 32 -93.3841 33 -74.4204 34 -74.4204 35 -74.4204 36 -74.4204 37 -74.4795 38 -74.4795 39 -74.4795 40 -74.4795 41 -74.5214 42 -74.5214 43 -74.5214 44 -74.5214 45 -74.6595 46 -74.6595 47 -74.6595 48 -74.6595 49 -74.5903 50 -74.5903 51 -74.5903 52 -74.5903 53 -74.5744 54 -74.5744 55 -74.5744 56 -74.5744 57 -74.6073 58 -74.6073 59 -74.6073 60 -74.6073 61 -74.2277 62 -74.2277 63 -74.2277 64 -74.2277 65 -76.1119 66 -76.1119 67 -75.6937 68 -75.6937 69 -75.2823 70 -75.2823 71 -75.2823 72 -75.2823 73 -74.9101 74 -74.9101 75 -74.9101 76 -74.9101 77 -75.2098 78 -75.2098 79 -75.2098 80 -75.2098 81 -75.1040 82 -75.1040 83 -75.1040 84 -75.1040 85 -75.3436 86 -75.3436 87 -39.2396 88 -39.2396 89 -39.9137 90 -39.9137 91 -38.4849 92 -38.4849 93 -39.8485 94 -39.8485 95 -38.3531 96 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--------------------------------------------------- free energy TOTEN = -688.4489076579 eV energy without entropy= -688.4489076579 energy(sigma->0) = -688.44890766 d Force = 0.8631062E-02[ 0.104E-02, 0.162E-01] d Energy = 0.8308965E-02 0.322E-03 d Force =-0.8013559E+01[-0.792E+01,-0.811E+01] d Ewald =-0.4623652E+01-0.339E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4199948E-02 (-0.2901479E+00) number of electron 560.0000008 magnetization augmentation part 35.1891961 magnetization free energy = -0.676224773626E+03 energy without entropy= -0.676224773626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4626433E-02 (-0.6780951E-02) number of electron 560.0000008 magnetization augmentation part 35.1847944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 1.0896 free energy = -0.676229400059E+03 energy without entropy= -0.676229400059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7265654E-03 (-0.2106968E-03) number of electron 560.0000008 magnetization augmentation part 35.1845171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 1.1271 1.6516 free energy = -0.676228673494E+03 energy without entropy= -0.676228673494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1893872E-03 (-0.9364422E-04) number of electron 560.0000008 magnetization augmentation part 35.1852021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 2.1580 1.0295 1.0295 free energy = -0.676228484106E+03 energy without entropy= -0.676228484106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1484700E-04 (-0.1354247E-04) number of electron 560.0000008 magnetization augmentation part 35.1850819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 2.4626 1.1184 1.1184 0.8596 free energy = -0.676228469259E+03 energy without entropy= -0.676228469259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2694047E-05 (-0.3939362E-05) number of electron 560.0000008 magnetization augmentation part 35.1850819 magnetization free energy = -0.676228471953E+03 energy without entropy= -0.676228471953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4765 2 -35.4765 3 -35.2466 4 -35.2466 5 -35.1641 6 -35.1641 7 -35.1641 8 -35.1641 9 -39.3797 10 -39.7862 11 -39.1383 12 -39.1383 13 -39.0203 14 -39.0203 15 -39.0203 16 -39.0203 17 -95.0310 18 -95.0310 19 -95.0310 20 -95.0310 21 -94.9073 22 -94.9073 23 -94.9073 24 -94.9073 25 -93.8993 26 -93.8993 27 -93.5751 28 -93.5751 29 -93.3767 30 -93.3767 31 -93.3767 32 -93.3767 33 -74.4423 34 -74.4423 35 -74.4423 36 -74.4423 37 -74.4804 38 -74.4804 39 -74.4804 40 -74.4804 41 -74.5416 42 -74.5416 43 -74.5416 44 -74.5416 45 -74.6537 46 -74.6537 47 -74.6537 48 -74.6537 49 -74.5846 50 -74.5846 51 -74.5846 52 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XC(G=0): -8.4731 alpha+bet : -7.6113 Fermi energy: -0.3801104109 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1955 2.00000 2 -28.1955 2.00000 3 -27.9782 2.00000 4 -27.9781 2.00000 5 -27.8922 2.00000 6 -27.8922 2.00000 7 -27.8846 2.00000 8 -27.8846 2.00000 9 -23.4701 2.00000 10 -23.4604 2.00000 11 -23.4071 2.00000 12 -23.4039 2.00000 13 -23.3043 2.00000 14 -23.2974 2.00000 15 -23.2478 2.00000 16 -23.2420 2.00000 17 -20.8393 2.00000 18 -20.8316 2.00000 19 -20.5235 2.00000 20 -20.5086 2.00000 21 -19.9815 2.00000 22 -19.9645 2.00000 23 -19.9563 2.00000 24 -19.9502 2.00000 25 -19.8963 2.00000 26 -19.8955 2.00000 27 -19.8861 2.00000 28 -19.8813 2.00000 29 -19.8750 2.00000 30 -19.8700 2.00000 31 -19.7690 2.00000 32 -19.7652 2.00000 33 -19.7287 2.00000 34 -19.7247 2.00000 35 -19.6773 2.00000 36 -19.6717 2.00000 37 -19.5772 2.00000 38 -19.5657 2.00000 39 -19.3188 2.00000 40 -19.2765 2.00000 41 -19.2479 2.00000 42 -19.2353 2.00000 43 -19.2027 2.00000 44 -19.2020 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----------------------------------------------------------------------------------------------- 0.991E-10 -.219E-09 -.528E-09 0.225E-12 -.115E-12 -.284E-12 0.278E-16 -.266E-14 -.231E-13 -.585E-11 0.758E-11 0.296E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25495 0.00000 3.96119 -0.038231 -0.000000 -0.015749 5.46052 0.00000 5.42232 0.038231 -0.000000 0.015749 2.93710 0.00000 8.81983 -0.023063 -0.000000 0.008831 15.77837 0.00000 0.56369 0.023063 -0.000000 -0.008831 22.63342 5.11994 7.94904 0.012908 -0.004492 -0.018370 15.67487 5.11994 1.28455 -0.012908 -0.004492 0.018370 5.87846 3.17268 1.35951 -0.012908 0.004492 0.018370 12.83701 3.17268 8.02400 0.012908 0.004492 -0.018370 9.35774 0.00000 4.69176 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.45953 4.14631 4.72924 0.000000 -0.000000 0.000000 14.25594 4.14631 4.65428 0.000000 -0.000000 0.000000 19.36468 4.12359 2.22488 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1.78909 1.23574 0.040705 -0.004111 -0.038201 20.19895 3.79356 8.58748 0.028185 0.003826 -0.001822 18.10934 3.79356 0.64611 -0.028185 0.003826 0.001822 8.31293 4.49906 0.72107 -0.028185 -0.003826 0.001822 10.40255 4.49906 8.66244 0.028185 -0.003826 -0.001822 20.62016 4.50497 3.82354 -0.014836 -0.086649 -0.063060 17.68813 4.50497 5.41006 0.014836 -0.086649 0.063060 7.89172 3.78765 5.48502 0.014836 0.086649 0.063060 10.82375 3.78765 3.89850 -0.014836 0.086649 -0.063060 20.50883 5.23583 6.13182 -0.019050 -0.032565 0.084657 17.79946 5.23583 3.10178 0.019050 -0.032565 -0.084657 8.00306 3.05679 3.17674 0.019050 0.032565 -0.084657 10.71242 3.05679 6.20678 -0.019050 0.032565 0.084657 20.62688 6.89182 4.34287 -0.006523 0.015051 -0.002060 17.68141 6.89182 4.89072 0.006523 0.015051 0.002060 7.88500 1.40080 4.96568 0.006523 -0.015051 0.002060 10.83047 1.40080 4.41783 -0.006523 -0.015051 -0.002060 20.14222 1.40787 9.10469 -0.019718 -0.005344 -0.014306 18.16607 1.40787 0.12891 0.019718 -0.005344 0.014306 8.36966 6.88475 0.20387 0.019718 0.005344 0.014306 10.34581 6.88475 9.17965 -0.019718 0.005344 -0.014306 21.00121 3.06652 1.36869 0.010881 0.015956 -0.000233 17.30708 3.06652 7.86490 -0.010881 0.015956 0.000233 7.51068 5.22610 7.93986 -0.010881 -0.015956 0.000233 11.20480 5.22610 1.44366 0.010881 -0.015956 -0.000233 22.54690 5.55756 4.86116 0.029887 -0.012817 0.010140 15.76139 5.55756 4.37244 -0.029887 -0.012817 -0.010140 5.96498 2.73506 4.44740 -0.029887 0.012817 -0.010140 12.75049 2.73506 4.93612 0.029887 0.012817 0.010140 3.41207 2.70037 0.17543 0.028034 0.042637 -0.028297 15.30341 2.70037 9.20808 -0.028034 0.042637 0.028297 25.09982 5.59224 9.13312 -0.028034 -0.042637 0.028297 13.20847 5.59224 0.10047 0.028034 -0.042637 -0.028297 0.66900 0.00000 2.21964 0.058512 -0.000000 0.063572 18.04648 0.00000 7.16387 -0.058512 -0.000000 -0.063572 9.63455 0.00000 6.78561 0.042563 -0.000000 0.021782 9.08093 0.00000 2.59791 -0.042563 -0.000000 -0.021782 3.59319 2.89169 6.20323 -0.008784 -0.000207 -0.035879 15.12228 2.89169 3.18029 0.008784 -0.000207 0.035879 24.91869 5.40093 3.10532 0.008784 0.000207 0.035879 13.38960 5.40093 6.12827 -0.008784 0.000207 -0.035879 19.93456 5.93562 1.42810 -0.043129 0.020920 -0.008363 18.37373 5.93562 7.80550 0.043129 0.020920 0.008363 8.57732 2.35700 7.88046 0.043129 -0.020920 0.008363 10.13815 2.35700 1.50306 -0.043129 -0.020920 -0.008363 19.33175 2.27297 6.22141 0.018841 -0.034322 -0.031402 18.97654 2.27297 3.01219 -0.018841 -0.034322 0.031402 9.18013 6.01965 3.08715 -0.018841 0.034322 0.031402 9.53534 6.01965 6.29637 0.018841 0.034322 -0.031402 3.52100 3.06146 3.25835 0.044845 -0.021279 0.035405 15.19448 3.06146 6.12517 -0.044845 -0.021279 -0.035405 24.99088 5.23116 6.05020 -0.044845 0.021279 -0.035405 13.31741 5.23116 3.18339 0.044845 0.021279 0.035405 11.98529 0.00000 7.92376 -0.035420 -0.000000 -0.003730 6.73018 0.00000 1.45976 0.035420 -0.000000 0.003730 1.65873 0.00000 2.29839 0.101947 -0.000000 -0.102105 17.05675 0.00000 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19.72019 6.53007 2.17789 0.016422 -0.033842 -0.002386 18.58810 6.53007 7.05570 -0.016422 -0.033842 0.002386 8.79170 1.76254 7.13066 -0.016422 0.033842 0.002386 9.92378 1.76254 2.25285 0.016422 0.033842 -0.002386 20.17870 1.83667 5.99184 0.033386 -0.042724 -0.054755 18.12959 1.83667 3.24175 -0.033386 -0.042724 0.054755 8.33319 6.45594 3.31671 -0.033386 0.042724 0.054755 10.38229 6.45594 6.06681 0.033386 0.042724 -0.054755 18.89469 1.67011 6.86328 0.051714 0.037465 -0.032546 19.41360 1.67011 2.37031 -0.051714 0.037465 0.032546 9.61719 6.62251 2.44527 -0.051714 -0.037465 0.032546 9.09829 6.62251 6.93824 0.051714 -0.037465 -0.032546 3.65639 2.08750 3.16955 -0.016682 -0.001864 -0.020328 15.05909 2.08750 6.21397 0.016682 -0.001864 0.020328 24.85549 6.20512 6.13901 0.016682 0.001864 0.020328 13.45280 6.20512 3.09459 -0.016682 0.001864 -0.020328 22.28486 3.24525 2.59872 -0.025617 0.012364 -0.020181 16.02343 3.24525 6.63487 0.025617 0.012364 0.020181 6.22702 5.04737 6.70983 0.025617 -0.012364 0.020181 12.48845 5.04737 2.67368 -0.025617 -0.012364 -0.020181 12.91068 0.00000 7.56915 0.042570 -0.000000 -0.024485 5.80480 0.00000 1.81436 -0.042570 -0.000000 0.024485 12.02699 0.00000 8.90452 -0.023711 -0.000000 0.019519 6.68849 0.00000 0.47900 0.023711 -0.000000 -0.019519 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4588474770 eV energy without entropy= -688.4588474770 energy(sigma->0) = -688.45884748 d Force = 0.1002914E-01[ 0.641E-02, 0.137E-01] d Energy = 0.9939819E-02 0.893E-04 d Force = 0.3001235E+01[ 0.302E+01, 0.298E+01] d Ewald = 0.2269672E+01 0.732E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009940 1 .order -0.009895 -0.013546 -0.006245 (g-gl).g = 0.425E-01 g.g = 0.443E-01 gl.gl = 0.439E-01 g(Force) = 0.429E-01 g(Stress)= 0.138E-02 ortho = 0.155E-03 gamma = 0.96639 trial = 0.30471 opt step = 0.54923 (harmonic = 0.56529) maximal distance =0.01738613 next E = -688.461376 (d E = -0.01247) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1297212E-02 (-0.1868501E+00) number of electron 560.0000008 magnetization augmentation part 35.1852269 magnetization free energy = -0.676227172047E+03 energy without entropy= -0.676227172047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2987013E-02 (-0.4362108E-02) number of electron 560.0000008 magnetization augmentation part 35.1818135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 1.0977 free energy = -0.676230159060E+03 energy without entropy= -0.676230159060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4646954E-03 (-0.1360983E-03) number of electron 560.0000008 magnetization augmentation part 35.1816691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 1.1177 1.6672 free energy = -0.676229694365E+03 energy without entropy= -0.676229694365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1190661E-03 (-0.5915051E-04) number of electron 560.0000008 magnetization augmentation part 35.1822332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 2.1634 1.0261 1.0261 free energy = -0.676229575299E+03 energy without entropy= -0.676229575299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.9106800E-05 (-0.8489432E-05) number of electron 560.0000008 magnetization augmentation part 35.1822332 magnetization free energy = -0.676229566192E+03 energy without entropy= -0.676229566192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4752 2 -35.4752 3 -35.2492 4 -35.2492 5 -35.1678 6 -35.1678 7 -35.1678 8 -35.1678 9 -39.3681 10 -39.7881 11 -39.1306 12 -39.1306 13 -39.0267 14 -39.0267 15 -39.0267 16 -39.0267 17 -95.0345 18 -95.0345 19 -95.0345 20 -95.0345 21 -94.9080 22 -94.9080 23 -94.9080 24 -94.9080 25 -93.9067 26 -93.9067 27 -93.5792 28 -93.5792 29 -93.3708 30 -93.3708 31 -93.3708 32 -93.3708 33 -74.4597 34 -74.4597 35 -74.4597 36 -74.4597 37 -74.4820 38 -74.4820 39 -74.4820 40 -74.4820 41 -74.5573 42 -74.5573 43 -74.5573 44 -74.5573 45 -74.6515 46 -74.6515 47 -74.6515 48 -74.6515 49 -74.5816 50 -74.5816 51 -74.5816 52 -74.5816 53 -74.5478 54 -74.5478 55 -74.5478 56 -74.5478 57 -74.5913 58 -74.5913 59 -74.5913 60 -74.5913 61 -74.2325 62 -74.2325 63 -74.2325 64 -74.2325 65 -76.1078 66 -76.1078 67 -75.6614 68 -75.6614 69 -75.2869 70 -75.2869 71 -75.2869 72 -75.2869 73 -74.9016 74 -74.9016 75 -74.9016 76 -74.9016 77 -75.2227 78 -75.2227 79 -75.2227 80 -75.2227 81 -75.0901 82 -75.0901 83 -75.0901 84 -75.0901 85 -75.3508 86 -75.3508 87 -39.2191 88 -39.2191 89 -39.9069 90 -39.9069 91 -38.4335 92 -38.4335 93 -39.7922 94 -39.7922 95 -38.3897 96 -38.3898 97 -38.3897 98 -38.3898 99 -38.9492 100 -38.9492 101 -38.9492 102 -38.9492 103 -38.2243 104 -38.2244 105 -38.2243 106 -38.2244 107 -38.7579 108 -38.7578 109 -38.7579 110 -38.7578 111 -38.8842 112 -38.8842 113 -38.8842 114 -38.8842 115 -38.9137 116 -38.9137 117 -38.9137 118 -38.9137 119 -38.6425 120 -38.6425 121 -38.6425 122 -38.6425 123 -38.3383 124 -38.3382 125 -38.3383 126 -38.3382 127 -38.8226 128 -38.8226 129 -38.9669 130 -38.9669 E-fermi : -0.3765 XC(G=0): -8.4730 alpha+bet : -7.6107 Fermi energy: -0.3765159573 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1941 2.00000 2 -28.1941 2.00000 3 -27.9806 2.00000 4 -27.9806 2.00000 5 -27.8958 2.00000 6 -27.8958 2.00000 7 -27.8882 2.00000 8 -27.8882 2.00000 9 -23.4644 2.00000 10 -23.4546 2.00000 11 -23.4009 2.00000 12 -23.3976 2.00000 13 -23.3075 2.00000 14 -23.3007 2.00000 15 -23.2509 2.00000 16 -23.2452 2.00000 17 -20.8357 2.00000 18 -20.8280 2.00000 19 -20.5077 2.00000 20 -20.4928 2.00000 21 -19.9880 2.00000 22 -19.9697 2.00000 23 -19.9566 2.00000 24 -19.9516 2.00000 25 -19.8984 2.00000 26 -19.8971 2.00000 27 -19.8844 2.00000 28 -19.8815 2.00000 29 -19.8794 2.00000 30 -19.8730 2.00000 31 -19.7575 2.00000 32 -19.7552 2.00000 33 -19.7211 2.00000 34 -19.7181 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22.28638 3.24233 2.59397 -0.022067 0.010261 -0.019440 16.02351 3.24233 6.63354 0.022067 0.010261 0.019440 6.22605 5.04647 6.71112 0.022067 -0.010261 0.019440 12.48892 5.04647 2.67155 -0.022067 -0.010261 -0.019440 12.91071 0.00000 7.56878 0.024414 0.000000 -0.012098 5.80426 0.00000 1.81388 -0.024414 0.000000 0.012098 12.02450 0.00000 8.90448 -0.016631 0.000000 0.004658 6.69047 0.00000 0.47819 0.016631 0.000000 -0.004658 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4615745767 eV energy without entropy= -688.4615745767 energy(sigma->0) = -688.46157458 d Force = 0.2820564E-02[ 0.501E-03, 0.514E-02] d Energy = 0.2727100E-02 0.935E-04 d Force = 0.2441354E+01[ 0.246E+01, 0.243E+01] d Ewald = 0.1861467E+01 0.580E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5980894E-02 (-0.4198704E+00) number of electron 560.0000010 magnetization augmentation part 35.1848609 magnetization free energy = -0.676235556193E+03 energy without entropy= -0.676235556193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6570948E-02 (-0.9425896E-02) number of electron 560.0000010 magnetization augmentation part 35.1764479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.676242127142E+03 energy without entropy= -0.676242127142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.9339511E-03 (-0.2593116E-03) number of electron 560.0000010 magnetization augmentation part 35.1729544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 1.0247 1.9137 free energy = -0.676241193190E+03 energy without entropy= -0.676241193190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2923065E-03 (-0.1832473E-03) number of electron 560.0000010 magnetization augmentation part 35.1735577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 2.3260 0.9650 0.9650 free energy = -0.676240900884E+03 energy without entropy= -0.676240900884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1707016E-04 (-0.2821414E-04) number of electron 560.0000010 magnetization augmentation part 35.1740379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.4821 0.8469 1.0865 1.0865 free energy = -0.676240883814E+03 energy without entropy= -0.676240883814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2416491E-06 (-0.9554186E-05) number of electron 560.0000010 magnetization augmentation part 35.1740379 magnetization free energy = -0.676240884055E+03 energy without entropy= -0.676240884055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4806 2 -35.4806 3 -35.2556 4 -35.2556 5 -35.1662 6 -35.1662 7 -35.1662 8 -35.1662 9 -39.3613 10 -39.8015 11 -39.1303 12 -39.1303 13 -39.0293 14 -39.0293 15 -39.0293 16 -39.0293 17 -95.0434 18 -95.0434 19 -95.0434 20 -95.0434 21 -94.9125 22 -94.9125 23 -94.9125 24 -94.9125 25 -93.9163 26 -93.9163 27 -93.5835 28 -93.5835 29 -93.3717 30 -93.3717 31 -93.3717 32 -93.3717 33 -74.4549 34 -74.4549 35 -74.4549 36 -74.4549 37 -74.4959 38 -74.4959 39 -74.4959 40 -74.4959 41 -74.5556 42 -74.5556 43 -74.5556 44 -74.5556 45 -74.6528 46 -74.6528 47 -74.6528 48 -74.6528 49 -74.5904 50 -74.5904 51 -74.5904 52 -74.5904 53 -74.5642 54 -74.5642 55 -74.5642 56 -74.5642 57 -74.5994 58 -74.5994 59 -74.5994 60 -74.5994 61 -74.2264 62 -74.2264 63 -74.2264 64 -74.2264 65 -76.1039 66 -76.1039 67 -75.6360 68 -75.6360 69 -75.2936 70 -75.2936 71 -75.2936 72 -75.2936 73 -74.8959 74 -74.8959 75 -74.8959 76 -74.8959 77 -75.2232 78 -75.2232 79 -75.2232 80 -75.2232 81 -75.0897 82 -75.0897 83 -75.0897 84 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2.26310 6.22169 0.031080 0.024669 -0.065420 18.97924 2.26310 3.00091 -0.031080 0.024669 0.065420 9.18051 6.02115 3.08146 -0.031080 -0.024669 0.065420 9.53405 6.02115 6.30225 0.031080 -0.024669 -0.065420 3.51982 3.05500 3.26284 -0.029392 -0.028901 -0.017993 15.19473 3.05500 6.12087 0.029392 -0.028901 0.017993 24.99346 5.22926 6.04031 0.029392 0.028901 0.017993 13.31855 5.22926 3.18228 -0.029392 0.028901 -0.017993 11.98375 0.00000 7.92437 0.031975 -0.000000 0.013924 6.73080 0.00000 1.45933 -0.031975 -0.000000 -0.013924 1.66681 0.00000 2.29143 0.041946 -0.000000 -0.090491 17.04774 0.00000 7.09228 -0.041946 -0.000000 0.090491 0.38808 0.00000 3.16149 0.044022 -0.000000 0.015702 18.32647 0.00000 6.22222 -0.044022 -0.000000 -0.015702 10.56491 0.00000 7.19267 0.010739 -0.000000 -0.055261 8.14964 0.00000 2.19104 -0.010739 -0.000000 0.055261 9.03058 0.00000 7.54530 0.053382 -0.000000 -0.017429 9.68397 0.00000 1.83841 -0.053382 -0.000000 0.017429 4.24005 2.52981 6.88277 -0.002429 -0.033557 0.005680 14.47450 2.52981 2.50094 0.002429 -0.033557 -0.005680 24.27323 5.75444 2.42038 0.002429 0.033557 -0.005680 14.03878 5.75444 6.80221 -0.002429 0.033557 0.005680 3.00679 2.13808 5.95736 0.029051 -0.008387 0.024830 15.70777 2.13808 3.42635 -0.029051 -0.008387 -0.024830 25.50649 6.14617 3.34579 -0.029051 0.008387 -0.024830 12.80552 6.14617 5.87680 0.029051 0.008387 0.024830 20.91195 6.05386 1.25188 0.030374 -0.039389 -0.008114 17.40006 6.05386 7.97072 -0.030374 -0.039389 0.008114 7.60133 2.23039 8.05127 -0.030374 0.039389 0.008114 11.11322 2.23039 1.33244 0.030374 0.039389 -0.008114 19.73537 6.52427 2.17763 0.008750 -0.038783 -0.014046 18.57664 6.52427 7.04496 -0.008750 -0.038783 0.014046 8.77791 1.75998 7.12552 -0.008750 0.038783 0.014046 9.93664 1.75998 2.25819 0.008750 0.038783 -0.014046 20.17744 1.83147 5.97579 0.028455 -0.050138 -0.041825 18.13457 1.83147 3.24680 -0.028455 -0.050138 0.041825 8.33584 6.45279 3.32736 -0.028455 0.050138 0.041825 10.37871 6.45279 6.05635 0.028455 0.050138 -0.041825 18.90540 1.65750 6.86591 0.041436 0.007105 -0.009434 19.40661 1.65750 2.35669 -0.041436 0.007105 0.009434 9.60788 6.62675 2.43725 -0.041436 -0.007105 0.009434 9.10667 6.62675 6.94646 0.041436 -0.007105 -0.009434 3.65748 2.08070 3.17296 -0.024820 0.031015 -0.020395 15.05707 2.08070 6.21075 0.024820 0.031015 0.020395 24.85580 6.20355 6.13019 0.024820 -0.031015 0.020395 13.45621 6.20355 3.09241 -0.024820 -0.031015 -0.020395 22.28788 3.23882 2.58881 0.045271 -0.005736 0.021243 16.02413 3.23882 6.63378 -0.045271 -0.005736 -0.021243 6.22540 5.04543 6.71434 -0.045271 0.005736 -0.021243 12.48915 5.04543 2.66937 0.045271 0.005736 0.021243 12.91141 0.00000 7.56972 -0.029267 -0.000000 0.018578 5.80314 0.00000 1.81398 0.029267 -0.000000 -0.018578 12.02121 0.00000 8.90627 -0.006778 -0.000000 -0.024475 6.69334 0.00000 0.47744 0.006778 -0.000000 0.024475 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4734207633 eV energy without entropy= -688.4734207633 energy(sigma->0) = -688.47342076 d Force = 0.1202562E-01[ 0.870E-02, 0.153E-01] d Energy = 0.1184619E-01 0.179E-03 d Force = 0.7295434E+01[ 0.733E+01, 0.726E+01] d Ewald = 0.5149303E+01 0.215E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011846 1 .order -0.011861 -0.015466 -0.008256 (g-gl).g = 0.411E-01 g.g = 0.421E-01 gl.gl = 0.443E-01 g(Force) = 0.415E-01 g(Stress)= 0.559E-03 ortho = 0.182E-02 gamma = 0.92703 trial = 0.35361 opt step = 0.75846 (harmonic = 0.75846) maximal distance =0.02380927 next E = -688.478161 (d E = -0.01659) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2668404E-02 (-0.5506249E+00) number of electron 560.0000010 magnetization augmentation part 35.1772315 magnetization free energy = -0.676238215409E+03 energy without entropy= -0.676238215409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8593589E-02 (-0.1233578E-01) number of electron 560.0000010 magnetization augmentation part 35.1677594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 0.9385 free energy = -0.676246808999E+03 energy without entropy= -0.676246808999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1228432E-02 (-0.3453578E-03) number of electron 560.0000010 magnetization augmentation part 35.1636545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 1.0266 1.9096 free energy = -0.676245580566E+03 energy without entropy= -0.676245580566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3926865E-03 (-0.2371263E-03) number of electron 560.0000010 magnetization augmentation part 35.1643235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 2.3274 0.9627 0.9627 free energy = -0.676245187880E+03 energy without entropy= -0.676245187880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2123402E-04 (-0.3672256E-04) number of electron 560.0000010 magnetization augmentation part 35.1648351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 2.4805 0.8490 1.0853 1.0853 free energy = -0.676245166646E+03 energy without entropy= -0.676245166646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2990419E-06 (-0.1305850E-04) number of electron 560.0000010 magnetization augmentation part 35.1651560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 2.4264 1.2156 1.2156 0.9813 0.9813 free energy = -0.676245166945E+03 energy without entropy= -0.676245166945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5320377E-05 (-0.1336723E-05) number of electron 560.0000010 magnetization augmentation part 35.1651560 magnetization free energy = -0.676245161625E+03 energy without entropy= -0.676245161625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4883 2 -35.4883 3 -35.2638 4 -35.2638 5 -35.1640 6 -35.1640 7 -35.1640 8 -35.1640 9 -39.3535 10 -39.8172 11 -39.1312 12 -39.1312 13 -39.0316 14 -39.0316 15 -39.0316 16 -39.0316 17 -95.0531 18 -95.0531 19 -95.0531 20 -95.0531 21 -94.9174 22 -94.9174 23 -94.9174 24 -94.9174 25 -93.9283 26 -93.9283 27 -93.5891 28 -93.5891 29 -93.3726 30 -93.3726 31 -93.3726 32 -93.3726 33 -74.4481 34 -74.4481 35 -74.4481 36 -74.4481 37 -74.5103 38 -74.5103 39 -74.5103 40 -74.5103 41 -74.5507 42 -74.5507 43 -74.5507 44 -74.5507 45 -74.6573 46 -74.6573 47 -74.6573 48 -74.6573 49 -74.6030 50 -74.6030 51 -74.6030 52 -74.6030 53 -74.5811 54 -74.5811 55 -74.5811 56 -74.5811 57 -74.6087 58 -74.6087 59 -74.6087 60 -74.6087 61 -74.2198 62 -74.2198 63 -74.2198 64 -74.2198 65 -76.0991 66 -76.0991 67 -75.6065 68 -75.6065 69 -75.3012 70 -75.3012 71 -75.3012 72 -75.3012 73 -74.8890 74 -74.8891 75 -74.8890 76 -74.8891 77 -75.2248 78 -75.2248 79 -75.2248 80 -75.2248 81 -75.0906 82 -75.0906 83 -75.0906 84 -75.0906 85 -75.3431 86 -75.3431 87 -39.2023 88 -39.2023 89 -39.9227 90 -39.9227 91 -38.3838 92 -38.3838 93 -39.7704 94 -39.7704 95 -38.4058 96 -38.4059 97 -38.4058 98 -38.4059 99 -38.9969 100 -38.9969 101 -38.9969 102 -38.9969 103 -38.1590 104 -38.1591 105 -38.1590 106 -38.1591 107 -38.7726 108 -38.7725 109 -38.7726 110 -38.7725 111 -38.8732 112 -38.8732 113 -38.8732 114 -38.8732 115 -38.9395 116 -38.9395 117 -38.9395 118 -38.9395 119 -38.6542 120 -38.6542 121 -38.6542 122 -38.6542 123 -38.3033 124 -38.3032 125 -38.3033 126 -38.3032 127 -38.7818 128 -38.7818 129 -38.9487 130 -38.9487 E-fermi : -0.3795 XC(G=0): -8.4711 alpha+bet : -7.6061 Fermi energy: -0.3794546513 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2066 2.00000 2 -28.2066 2.00000 3 -27.9946 2.00000 4 -27.9945 2.00000 5 -27.8919 2.00000 6 -27.8919 2.00000 7 -27.8844 2.00000 8 -27.8843 2.00000 9 -23.4318 2.00000 10 -23.4219 2.00000 11 -23.3677 2.00000 12 -23.3645 2.00000 13 -23.3068 2.00000 14 -23.2997 2.00000 15 -23.2491 2.00000 16 -23.2434 2.00000 17 -20.8315 2.00000 18 -20.8239 2.00000 19 -20.4754 2.00000 20 -20.4606 2.00000 21 -19.9881 2.00000 22 -19.9765 2.00000 23 -19.9737 2.00000 24 -19.9685 2.00000 25 -19.9143 2.00000 26 -19.9084 2.00000 27 -19.8954 2.00000 28 -19.8808 2.00000 29 -19.8568 2.00000 30 -19.8549 2.00000 31 -19.7469 2.00000 32 -19.7451 2.00000 33 -19.7189 2.00000 34 -19.7149 2.00000 35 -19.6522 2.00000 36 -19.6488 2.00000 37 -19.5482 2.00000 38 -19.5371 2.00000 39 -19.3095 2.00000 40 -19.2721 2.00000 41 -19.2430 2.00000 42 -19.2357 2.00000 43 -19.2143 2.00000 44 -19.1875 2.00000 45 -19.1817 2.00000 46 -19.1729 2.00000 47 -19.1677 2.00000 48 -19.1356 2.00000 49 -19.1315 2.00000 50 -19.1277 2.00000 51 -19.1210 2.00000 52 -19.1081 2.00000 53 -19.0989 2.00000 54 -19.0774 2.00000 55 -19.0747 2.00000 56 -19.0514 2.00000 57 -19.0417 2.00000 58 -19.0407 2.00000 59 -18.9910 2.00000 60 -18.9734 2.00000 61 -18.9363 2.00000 62 -18.9213 2.00000 63 -13.5389 2.00000 64 -13.5381 2.00000 65 -13.1088 2.00000 66 -13.1074 2.00000 67 -13.0881 2.00000 68 -13.0879 2.00000 69 -12.9654 2.00000 70 -12.9646 2.00000 71 -11.7265 2.00000 72 -11.7263 2.00000 73 -11.7036 2.00000 74 -11.7016 2.00000 75 -11.6772 2.00000 76 -11.6772 2.00000 77 -11.5188 2.00000 78 -11.5161 2.00000 79 -11.4994 2.00000 80 -11.4945 2.00000 81 -11.4930 2.00000 82 -11.4921 2.00000 83 -11.4789 2.00000 84 -11.4760 2.00000 85 -11.4281 2.00000 86 -11.4257 2.00000 87 -11.3922 2.00000 88 -11.3909 2.00000 89 -11.3816 2.00000 90 -11.3815 2.00000 91 -11.3728 2.00000 92 -11.3689 2.00000 93 -11.3600 2.00000 94 -11.3593 2.00000 95 -9.6203 2.00000 96 -9.4258 2.00000 97 -9.3755 2.00000 98 -9.3204 2.00000 99 -9.1951 2.00000 100 -9.0338 2.00000 101 -9.0109 2.00000 102 -8.8889 2.00000 103 -8.5798 2.00000 104 -8.5585 2.00000 105 -8.3781 2.00000 106 -8.3483 2.00000 107 -7.9961 2.00000 108 -7.9404 2.00000 109 -7.9388 2.00000 110 -7.9326 2.00000 111 -7.8058 2.00000 112 -7.7959 2.00000 113 -7.7628 2.00000 114 -7.7571 2.00000 115 -7.6821 2.00000 116 -7.6736 2.00000 117 -7.6380 2.00000 118 -7.6345 2.00000 119 -7.6336 2.00000 120 -7.5185 2.00000 121 -7.5060 2.00000 122 -7.4460 2.00000 123 -7.4386 2.00000 124 -7.3210 2.00000 125 -7.2112 2.00000 126 -7.1316 2.00000 127 -7.0881 2.00000 128 -7.0727 2.00000 129 -6.9255 2.00000 130 -6.8781 2.00000 131 -6.7508 2.00000 132 -6.7362 2.00000 133 -6.7361 2.00000 134 -6.6971 2.00000 135 -6.6889 2.00000 136 -6.6046 2.00000 137 -6.5446 2.00000 138 -6.4892 2.00000 139 -6.4333 2.00000 140 -6.4129 2.00000 141 -6.3829 2.00000 142 -6.3693 2.00000 143 -6.2929 2.00000 144 -6.2829 2.00000 145 -6.1600 2.00000 146 -6.1380 2.00000 147 -5.9781 2.00000 148 -5.9245 2.00000 149 -5.7386 2.00000 150 -5.7210 2.00000 151 -5.6300 2.00000 152 -5.5432 2.00000 153 -5.4351 2.00000 154 -5.4204 2.00000 155 -5.0910 2.00000 156 -5.0413 2.00000 157 -5.0031 2.00000 158 -4.8545 2.00000 159 -4.8469 2.00000 160 -4.8339 2.00000 161 -4.7801 2.00000 162 -4.6006 2.00000 163 -4.5826 2.00000 164 -4.5459 2.00000 165 -4.4993 2.00000 166 -4.4060 2.00000 167 -4.3294 2.00000 168 -4.2625 2.00000 169 -4.0779 2.00000 170 -3.9894 2.00000 171 -3.7448 2.00000 172 -3.7385 2.00000 173 -3.6406 2.00000 174 -3.6396 2.00000 175 -3.6391 2.00000 176 -3.6143 2.00000 177 -3.6086 2.00000 178 -3.5445 2.00000 179 -3.5375 2.00000 180 -3.5079 2.00000 181 -3.4565 2.00000 182 -3.4243 2.00000 183 -3.3727 2.00000 184 -3.3530 2.00000 185 -3.3498 2.00000 186 -3.3339 2.00000 187 -3.2806 2.00000 188 -3.2586 2.00000 189 -3.2312 2.00000 190 -3.1803 2.00000 191 -3.1714 2.00000 192 -3.1535 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2.00000 243 -1.4047 2.00000 244 -1.3737 2.00000 245 -1.3552 2.00000 246 -1.2929 2.00000 247 -1.2881 2.00000 248 -1.2746 2.00000 249 -1.2156 2.00000 250 -1.2153 2.00000 251 -1.1959 2.00000 252 -1.1668 2.00000 253 -1.1572 2.00000 254 -1.1406 2.00000 255 -1.1390 2.00000 256 -1.1186 2.00000 257 -1.0756 2.00000 258 -1.0608 2.00000 259 -1.0494 2.00000 260 -1.0339 2.00000 261 -1.0319 2.00000 262 -1.0248 2.00000 263 -1.0091 2.00000 264 -1.0020 2.00000 265 -0.9555 2.00000 266 -0.9554 2.00000 267 -0.9286 2.00000 268 -0.9277 2.00000 269 -0.8866 2.00000 270 -0.8857 2.00000 271 -0.8814 2.00000 272 -0.8739 2.00000 273 -0.8547 2.00000 274 -0.8271 2.00000 275 -0.7679 2.00000 276 -0.7302 2.00000 277 -0.7265 2.00000 278 -0.7229 2.00000 279 -0.6407 2.00000 280 -0.6211 2.00000 281 4.2428 0.00000 282 5.1958 0.00000 283 5.4892 0.00000 284 5.8843 0.00000 285 6.0286 0.00000 286 6.1323 0.00000 287 6.2436 0.00000 288 6.3095 0.00000 289 6.3279 0.00000 290 6.3851 0.00000 291 6.7201 0.00000 292 6.7315 0.00000 293 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5.04423 6.71803 -0.120914 0.023703 -0.067171 12.48941 5.04423 2.66687 0.120914 0.023703 0.067171 12.91221 0.00000 7.57080 -0.089854 -0.000000 0.053359 5.80186 0.00000 1.81410 0.089854 -0.000000 -0.053359 12.01744 0.00000 8.90832 0.004572 -0.000000 -0.057553 6.69664 0.00000 0.47658 -0.004572 -0.000000 0.057553 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4782980086 eV energy without entropy= -688.4782980086 energy(sigma->0) = -688.47829801 d Force = 0.5624130E-02[ 0.128E-02, 0.997E-02] d Energy = 0.4877245E-02 0.747E-03 d Force = 0.8429472E+01[ 0.847E+01, 0.839E+01] d Ewald = 0.5990776E+01 0.244E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3146374E-02 (-0.3422507E+00) number of electron 560.0000009 magnetization augmentation part 35.1701967 magnetization free energy = -0.676248313319E+03 energy without entropy= -0.676248313319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5854060E-02 (-0.7704606E-02) number of electron 560.0000009 magnetization augmentation part 35.1683830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 0.9764 free energy = -0.676254167379E+03 energy without entropy= -0.676254167379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6688054E-03 (-0.1982899E-03) number of electron 560.0000009 magnetization augmentation part 35.1692185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 0.9807 1.8407 free energy = -0.676253498573E+03 energy without entropy= -0.676253498573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1977548E-03 (-0.1278126E-03) number of electron 560.0000009 magnetization augmentation part 35.1702366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.2000 0.9357 0.9357 free energy = -0.676253300819E+03 energy without entropy= -0.676253300819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4559486E-05 (-0.1903531E-04) number of electron 560.0000009 magnetization augmentation part 35.1696741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.3483 1.0764 1.0764 0.8490 free energy = -0.676253296259E+03 energy without entropy= -0.676253296259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1376400E-05 (-0.7272020E-05) number of electron 560.0000009 magnetization augmentation part 35.1696741 magnetization free energy = -0.676253297635E+03 energy without entropy= -0.676253297635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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1.64339 6.87036 0.046234 0.005544 -0.014192 19.39282 1.64339 2.34281 -0.046234 0.005544 0.014192 9.59387 6.63182 2.42914 -0.046234 -0.005544 0.014192 9.11560 6.63182 6.95669 0.046234 -0.005544 -0.014192 3.65739 2.07389 3.17683 -0.025590 0.005624 -0.025235 15.05207 2.07389 6.20900 0.025590 0.005624 0.025235 24.85102 6.20133 6.12267 0.025590 -0.005624 0.025235 13.45634 6.20133 3.09050 -0.025590 -0.005624 -0.025235 22.28699 3.23156 2.57957 0.069976 -0.013519 0.038032 16.02037 3.23156 6.63360 -0.069976 -0.013519 -0.038032 6.22143 5.04365 6.71993 -0.069976 0.013519 -0.038032 12.48804 5.04365 2.66590 0.069976 0.013519 0.038032 12.90890 0.00000 7.57218 -0.055276 0.000000 0.052566 5.80056 0.00000 1.81365 0.055276 0.000000 -0.052566 12.01199 0.00000 8.90913 0.017885 0.000000 -0.041864 6.69747 0.00000 0.47670 -0.017885 0.000000 0.041864 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4888782328 eV energy without entropy= -688.4888782328 energy(sigma->0) = -688.48887823 d Force = 0.1085243E-01[ 0.919E-02, 0.125E-01] d Energy = 0.1058022E-01 0.272E-03 d Force =-0.3935830E+00[-0.368E+00,-0.419E+00] d Ewald =-0.7775208E+00 0.384E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010580 1 .order -0.010567 -0.012447 -0.008687 (g-gl).g = 0.557E-01 g.g = 0.534E-01 gl.gl = 0.421E-01 g(Force) = 0.503E-01 g(Stress)= 0.302E-02 ortho = 0.662E-03 gamma = 1.32431 trial = 0.22947 opt step = 0.75961 (harmonic = 0.75961) maximal distance =0.03328658 next E = -688.498900 (d E = -0.02060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2204950E-01 (-0.1824527E+01) number of electron 560.0000006 magnetization augmentation part 35.1807354 magnetization free energy = -0.676231246757E+03 energy without entropy= -0.676231246757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3112192E-01 (-0.4091314E-01) number of electron 560.0000006 magnetization augmentation part 35.1774865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 0.9844 free energy = -0.676262368672E+03 energy without entropy= -0.676262368672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3538552E-02 (-0.1059138E-02) number of electron 560.0000006 magnetization augmentation part 35.1780006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 0.9803 1.8312 free energy = -0.676258830120E+03 energy without entropy= -0.676258830120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1033558E-02 (-0.6646089E-03) number of electron 560.0000006 magnetization augmentation part 35.1797928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.1927 0.9389 0.9389 free energy = -0.676257796563E+03 energy without entropy= -0.676257796563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2092074E-04 (-0.9891485E-04) number of electron 560.0000006 magnetization augmentation part 35.1786104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.3391 1.0821 1.0821 0.8466 free energy = -0.676257775642E+03 energy without entropy= -0.676257775642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8333409E-05 (-0.3779205E-04) number of electron 560.0000006 magnetization augmentation part 35.1779253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.4030 1.1710 1.1710 0.9291 0.9291 free energy = -0.676257783975E+03 energy without entropy= -0.676257783975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6256880E-05 (-0.3550563E-05) number of electron 560.0000006 magnetization augmentation part 35.1779253 magnetization free energy = -0.676257777719E+03 energy without entropy= -0.676257777719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5131 2 -35.5131 3 -35.2821 4 -35.2821 5 -35.1647 6 -35.1647 7 -35.1647 8 -35.1647 9 -39.3715 10 -39.8147 11 -39.1420 12 -39.1420 13 -39.0208 14 -39.0208 15 -39.0208 16 -39.0208 17 -95.0525 18 -95.0525 19 -95.0525 20 -95.0525 21 -94.9118 22 -94.9118 23 -94.9118 24 -94.9118 25 -93.9458 26 -93.9458 27 -93.6026 28 -93.6026 29 -93.3726 30 -93.3726 31 -93.3726 32 -93.3726 33 -74.4097 34 -74.4097 35 -74.4097 36 -74.4097 37 -74.5005 38 -74.5005 39 -74.5005 40 -74.5005 41 -74.5399 42 -74.5399 43 -74.5399 44 -74.5399 45 -74.6700 46 -74.6700 47 -74.6700 48 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129 -38.9698 130 -38.9698 E-fermi : -0.2796 XC(G=0): -8.4708 alpha+bet : -7.6067 Fermi energy: -0.2796349226 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2304 2.00000 2 -28.2304 2.00000 3 -28.0123 2.00000 4 -28.0123 2.00000 5 -27.8926 2.00000 6 -27.8926 2.00000 7 -27.8851 2.00000 8 -27.8851 2.00000 9 -23.4493 2.00000 10 -23.4395 2.00000 11 -23.3856 2.00000 12 -23.3825 2.00000 13 -23.3027 2.00000 14 -23.2958 2.00000 15 -23.2455 2.00000 16 -23.2398 2.00000 17 -20.7909 2.00000 18 -20.7833 2.00000 19 -20.4697 2.00000 20 -20.4552 2.00000 21 -19.9921 2.00000 22 -19.9891 2.00000 23 -19.9466 2.00000 24 -19.9248 2.00000 25 -19.9244 2.00000 26 -19.9172 2.00000 27 -19.8700 2.00000 28 -19.8698 2.00000 29 -19.8513 2.00000 30 -19.8408 2.00000 31 -19.7754 2.00000 32 -19.7679 2.00000 33 -19.7441 2.00000 34 -19.7376 2.00000 35 -19.6602 2.00000 36 -19.6562 2.00000 37 -19.5538 2.00000 38 -19.5421 2.00000 39 -19.3191 2.00000 40 -19.2826 2.00000 41 -19.2466 2.00000 42 -19.2358 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6.7599 0.00000 294 6.8949 0.00000 295 6.9655 0.00000 296 6.9805 0.00000 297 7.1513 0.00000 298 7.1610 0.00000 299 7.2443 0.00000 300 7.2852 0.00000 301 7.3792 0.00000 302 7.4048 0.00000 303 7.4237 0.00000 304 7.4921 0.00000 305 7.4978 0.00000 306 7.5356 0.00000 307 7.6182 0.00000 308 7.6345 0.00000 309 7.6393 0.00000 310 7.7065 0.00000 311 7.7907 0.00000 312 7.7930 0.00000 313 7.8078 0.00000 314 7.8448 0.00000 315 7.9102 0.00000 316 7.9408 0.00000 317 7.9540 0.00000 318 7.9563 0.00000 319 7.9829 0.00000 320 7.9853 0.00000 321 7.9882 0.00000 322 8.0139 0.00000 323 8.1243 0.00000 324 8.1523 0.00000 325 8.1750 0.00000 326 8.1931 0.00000 327 8.2315 0.00000 328 8.2342 0.00000 329 8.2362 0.00000 330 8.3862 0.00000 331 8.4284 0.00000 332 8.4492 0.00000 333 8.4497 0.00000 334 8.4530 0.00000 335 8.5554 0.00000 336 8.5598 0.00000 337 8.5780 0.00000 338 8.5891 0.00000 339 8.6150 0.00000 340 8.6450 0.00000 341 8.6842 0.00000 342 8.6975 0.00000 343 8.7087 0.00000 344 8.7342 0.00000 345 8.7599 0.00000 346 8.8483 0.00000 347 8.8493 0.00000 348 8.8535 0.00000 349 8.9054 0.00000 350 8.9463 0.00000 351 8.9508 0.00000 352 8.9519 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2304 2.00000 2 -28.2304 2.00000 3 -28.0123 2.00000 4 -28.0123 2.00000 5 -27.8926 2.00000 6 -27.8926 2.00000 7 -27.8851 2.00000 8 -27.8851 2.00000 9 -23.4484 2.00000 10 -23.4404 2.00000 11 -23.3865 2.00000 12 -23.3816 2.00000 13 -23.3033 2.00000 14 -23.2953 2.00000 15 -23.2449 2.00000 16 -23.2404 2.00000 17 -20.7909 2.00000 18 -20.7832 2.00000 19 -20.4697 2.00000 20 -20.4552 2.00000 21 -19.9912 2.00000 22 -19.9905 2.00000 23 -19.9434 2.00000 24 -19.9307 2.00000 25 -19.9204 2.00000 26 -19.9182 2.00000 27 -19.8688 2.00000 28 -19.8671 2.00000 29 -19.8522 2.00000 30 -19.8437 2.00000 31 -19.7750 2.00000 32 -19.7717 2.00000 33 -19.7398 2.00000 34 -19.7384 2.00000 35 -19.6606 2.00000 36 -19.6551 2.00000 37 -19.5531 2.00000 38 -19.5431 2.00000 39 -19.3175 2.00000 40 -19.2874 2.00000 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0.031093 12.48486 5.04230 2.66365 -0.049675 -0.010427 -0.031093 12.90126 0.00000 7.57536 0.025801 0.000000 0.050308 5.79754 0.00000 1.81261 -0.025801 0.000000 -0.050308 11.99939 0.00000 8.91101 0.048235 0.000000 -0.006599 6.69941 0.00000 0.47697 -0.048235 0.000000 0.006599 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4989783222 eV energy without entropy= -688.4989783222 energy(sigma->0) = -688.49897832 d Force = 0.1234171E-01[ 0.345E-02, 0.212E-01] d Energy = 0.1010009E-01 0.224E-02 d Force =-0.7245799E+00[-0.588E+00,-0.861E+00] d Ewald =-0.1559514E+01 0.835E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1782057E-02 (-0.5301960E+00) number of electron 560.0000004 magnetization augmentation part 35.1811667 magnetization free energy = -0.676256001918E+03 energy without entropy= -0.676256001918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1029343E-01 (-0.1326415E-01) number of electron 560.0000005 magnetization augmentation part 35.1799505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0632 1.0632 free energy = -0.676266295348E+03 energy without entropy= -0.676266295348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9847077E-03 (-0.3415308E-03) number of electron 560.0000005 magnetization augmentation part 35.1836717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 1.1577 1.5767 free energy = -0.676265310641E+03 energy without entropy= -0.676265310641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2155022E-03 (-0.1823643E-03) number of electron 560.0000005 magnetization augmentation part 35.1848585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 2.1395 1.0328 1.0328 free energy = -0.676265095138E+03 energy without entropy= -0.676265095138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.1966012E-04 (-0.2505577E-04) number of electron 560.0000005 magnetization augmentation part 35.1840391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 2.4545 1.1143 1.1143 0.8285 free energy = -0.676265075478E+03 energy without entropy= -0.676265075478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6976079E-05 (-0.6745698E-05) number of electron 560.0000005 magnetization augmentation part 35.1840391 magnetization free energy = -0.676265082454E+03 energy without entropy= -0.676265082454E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5141 2 -35.5141 3 -35.2820 4 -35.2820 5 -35.1608 6 -35.1608 7 -35.1608 8 -35.1608 9 -39.3644 10 -39.8209 11 -39.1269 12 -39.1269 13 -39.0368 14 -39.0368 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0.066857 -0.057029 -0.067599 3.65552 2.06347 3.18149 -0.028530 -0.009339 -0.029630 15.04114 2.06347 6.20755 0.028530 -0.009339 0.029630 24.83718 6.19760 6.11362 0.028530 0.009339 0.029630 13.45156 6.19760 3.08756 -0.028530 0.009339 -0.029630 22.28067 3.21990 2.56865 -0.047337 0.013035 -0.031409 16.00807 3.21990 6.63253 0.047337 0.013035 0.031409 6.21203 5.04117 6.72646 0.047337 -0.013035 0.031409 12.48463 5.04117 2.66258 -0.047337 -0.013035 -0.031409 12.90007 0.00000 7.57752 0.044567 0.000000 0.047467 5.79659 0.00000 1.81152 -0.044567 0.000000 -0.047467 11.99572 0.00000 8.91133 0.054821 0.000000 0.036507 6.70094 0.00000 0.47771 -0.054821 0.000000 -0.036507 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5095079275 eV energy without entropy= -688.5095079275 energy(sigma->0) = -688.50950793 d Force = 0.1145237E-01[ 0.585E-02, 0.171E-01] d Energy = 0.1052961E-01 0.923E-03 d Force =-0.4500580E+01[-0.448E+01,-0.452E+01] d Ewald =-0.3852234E+01-0.648E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010530 1 .order -0.010486 -0.015957 -0.005015 (g-gl).g = 0.568E-01 g.g = 0.573E-01 gl.gl = 0.534E-01 g(Force) = 0.546E-01 g(Stress)= 0.278E-02 ortho = 0.182E-03 gamma = 1.06413 trial = 0.27731 opt step = 0.40017 (harmonic = 0.40440) maximal distance =0.02149202 next E = -688.510622 (d E = -0.01164) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2003663E-02 (-0.1042020E+00) number of electron 560.0000003 magnetization augmentation part 35.1847854 magnetization free energy = -0.676263071815E+03 energy without entropy= -0.676263071815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2031283E-02 (-0.2615945E-02) number of electron 560.0000004 magnetization augmentation part 35.1842910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 1.0445 free energy = -0.676265103098E+03 energy without entropy= -0.676265103098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1892679E-03 (-0.6755064E-04) number of electron 560.0000004 magnetization augmentation part 35.1861211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 1.1674 1.5693 free energy = -0.676264913830E+03 energy without entropy= -0.676264913830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4570000E-04 (-0.3648865E-04) number of electron 560.0000004 magnetization augmentation part 35.1866896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 2.1573 1.0293 1.0293 free energy = -0.676264868130E+03 energy without entropy= -0.676264868130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4621972E-05 (-0.5111792E-05) number of electron 560.0000004 magnetization augmentation part 35.1866896 magnetization free energy = -0.676264863508E+03 energy without entropy= -0.676264863508E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5107088994 eV energy without entropy= -688.5107088994 energy(sigma->0) = -688.51070890 d Force = 0.1518325E-02[ 0.445E-03, 0.259E-02] d Energy = 0.1200972E-02 0.317E-03 d Force =-0.1978370E+01[-0.197E+01,-0.198E+01] d Ewald =-0.1684341E+01-0.294E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4257426E-02 (-0.1998611E+00) number of electron 560.0000003 magnetization augmentation part 35.1875317 magnetization free energy = -0.676269125556E+03 energy without entropy= -0.676269125556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3936602E-02 (-0.4732977E-02) number of electron 560.0000003 magnetization augmentation part 35.1838753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 0.8914 free energy = -0.676273062159E+03 energy without entropy= -0.676273062159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2825281E-03 (-0.9968623E-04) number of electron 560.0000003 magnetization augmentation part 35.1836291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 1.0158 1.7854 free energy = -0.676272779631E+03 energy without entropy= -0.676272779631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9542037E-04 (-0.7852770E-04) number of electron 560.0000003 magnetization augmentation part 35.1845040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.1684 0.9346 0.9346 free energy = -0.676272684210E+03 energy without entropy= -0.676272684210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1537344E-05 (-0.1250275E-04) number of electron 560.0000003 magnetization augmentation part 35.1843247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 2.3838 1.0539 1.0539 0.8403 free energy = -0.676272682673E+03 energy without entropy= -0.676272682673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.7662820E-06 (-0.4712437E-05) number of electron 560.0000003 magnetization augmentation part 35.1843247 magnetization free energy = -0.676272681907E+03 energy without entropy= -0.676272681907E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5205 2 -35.5205 3 -35.2863 4 -35.2863 5 -35.1579 6 -35.1579 7 -35.1579 8 -35.1579 9 -39.3574 10 -39.8353 11 -39.1169 12 -39.1169 13 -39.0431 14 -39.0431 15 -39.0431 16 -39.0431 17 -95.0438 18 -95.0438 19 -95.0438 20 -95.0438 21 -94.9188 22 -94.9188 23 -94.9188 24 -94.9188 25 -93.9629 26 -93.9629 27 -93.6121 28 -93.6121 29 -93.3637 30 -93.3637 31 -93.3637 32 -93.3637 33 -74.4495 34 -74.4495 35 -74.4495 36 -74.4495 37 -74.5134 38 -74.5134 39 -74.5134 40 -74.5134 41 -74.5630 42 -74.5630 43 -74.5630 44 -74.5630 45 -74.6545 46 -74.6545 47 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-.545E-01 0.000E+00 0.815E+01 -.886E-03 -.484E-07 -.451E-03 ----------------------------------------------------------------------------------------------- -.953E-10 -.135E-09 0.174E-09 0.170E-12 -.898E-13 -.369E-12 -.355E-14 -.178E-13 -.142E-13 -.574E-11 0.229E-10 -.250E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24642 0.00000 3.95484 -0.054106 0.000000 -0.019205 5.45157 0.00000 5.43652 0.054106 0.000000 0.019205 2.90692 0.00000 8.84380 -0.014400 0.000000 -0.001893 15.79106 0.00000 0.54757 0.014400 0.000000 0.001893 22.62999 5.10846 7.93592 0.007210 -0.017645 -0.015672 15.66286 5.10846 1.26478 -0.007210 -0.017645 0.015672 5.86543 3.14734 1.36011 -0.007210 0.017645 0.015672 12.83256 3.14734 8.03125 0.007210 0.017645 -0.015672 9.34899 0.00000 4.69568 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.45028 4.12790 4.74335 -0.000000 0.000000 0.000000 14.24771 4.12790 4.64802 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6.72940 -0.014906 -0.006850 -0.009091 12.48579 5.03992 2.66196 0.014906 -0.006850 0.009091 12.90214 0.00000 7.58121 0.010435 0.000000 0.050310 5.79585 0.00000 1.81015 -0.010435 0.000000 -0.050310 11.99528 0.00000 8.91317 0.044702 0.000000 0.027118 6.70271 0.00000 0.47819 -0.044702 0.000000 -0.027118 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5191236205 eV energy without entropy= -688.5191236205 energy(sigma->0) = -688.51912362 d Force = 0.8577518E-02[ 0.699E-02, 0.102E-01] d Energy = 0.8414721E-02 0.163E-03 d Force =-0.9555130E-01[-0.853E-01,-0.106E+00] d Ewald =-0.3117927E+00 0.216E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008415 1 .order -0.008425 -0.010121 -0.006730 (g-gl).g = 0.310E-01 g.g = 0.328E-01 gl.gl = 0.573E-01 g(Force) = 0.317E-01 g(Stress)= 0.110E-02 ortho = 0.134E-02 gamma = 0.53971 trial = 0.30188 opt step = 0.90091 (harmonic = 0.90091) maximal distance =0.03248495 next E = -688.525811 (d E = -0.01510) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8089900E-02 (-0.7875586E+00) number of electron 560.0000003 magnetization augmentation part 35.1868775 magnetization free energy = -0.676264592773E+03 energy without entropy= -0.676264592773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1544042E-01 (-0.1860261E-01) number of electron 560.0000003 magnetization augmentation part 35.1799683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 0.8911 free energy = -0.676280033192E+03 energy without entropy= -0.676280033192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1126556E-02 (-0.3997125E-03) number of electron 560.0000003 magnetization augmentation part 35.1790401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 1.0199 1.7705 free energy = -0.676278906637E+03 energy without entropy= -0.676278906637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3975301E-03 (-0.3052043E-03) number of electron 560.0000003 magnetization augmentation part 35.1805549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 2.1751 0.9327 0.9327 free energy = -0.676278509107E+03 energy without entropy= -0.676278509107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4144757E-05 (-0.4953838E-04) number of electron 560.0000003 magnetization augmentation part 35.1802218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 2.3773 1.0511 1.0511 0.8408 free energy = -0.676278504962E+03 energy without entropy= -0.676278504962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4093585E-05 (-0.1900163E-04) number of electron 560.0000003 magnetization augmentation part 35.1800006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 2.3822 0.9988 0.9988 1.0421 1.0421 free energy = -0.676278500868E+03 energy without entropy= -0.676278500868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4423651E-05 (-0.1594890E-05) number of electron 560.0000003 magnetization augmentation part 35.1800006 magnetization free energy = -0.676278496445E+03 energy without entropy= -0.676278496445E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5370 2 -35.5370 3 -35.2973 4 -35.2973 5 -35.1581 6 -35.1581 7 -35.1581 8 -35.1581 9 -39.3494 10 -39.8557 11 -39.1144 12 -39.1144 13 -39.0371 14 -39.0371 15 -39.0371 16 -39.0371 17 -95.0400 18 -95.0400 19 -95.0400 20 -95.0400 21 -94.9244 22 -94.9244 23 -94.9244 24 -94.9244 25 -93.9846 26 -93.9846 27 -93.6144 28 -93.6144 29 -93.3667 30 -93.3667 31 -93.3667 32 -93.3667 33 -74.4428 34 -74.4428 35 -74.4428 36 -74.4428 37 -74.5028 38 -74.5028 39 -74.5028 40 -74.5028 41 -74.5468 42 -74.5469 43 -74.5468 44 -74.5469 45 -74.6571 46 -74.6571 47 -74.6571 48 -74.6571 49 -74.6248 50 -74.6248 51 -74.6248 52 -74.6248 53 -74.5749 54 -74.5749 55 -74.5749 56 -74.5749 57 -74.6025 58 -74.6025 59 -74.6025 60 -74.6025 61 -74.2323 62 -74.2322 63 -74.2323 64 -74.2322 65 -76.0091 66 -76.0091 67 -75.4751 68 -75.4751 69 -75.3149 70 -75.3149 71 -75.3149 72 -75.3149 73 -74.9073 74 -74.9073 75 -74.9073 76 -74.9073 77 -75.1903 78 -75.1903 79 -75.1903 80 -75.1903 81 -75.0834 82 -75.0834 83 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5.47354 4.42731 0.030372 -0.010151 -0.003801 7.45581 2.77648 4.52353 0.030372 0.010151 -0.003801 11.24670 2.77648 4.87150 -0.030372 0.010151 0.003801 16.76828 2.75783 9.25124 -0.021570 0.065478 -0.019027 21.53468 2.75783 -0.04866 0.021570 0.065478 0.019027 11.73445 5.49219 0.04757 0.021570 -0.065478 0.019027 6.96805 5.49219 9.34747 -0.021570 -0.065478 -0.019027 3.88797 0.00000 2.57465 0.016413 -0.000000 -0.028298 14.81454 0.00000 6.82039 -0.016413 -0.000000 0.028298 2.01970 0.00000 5.80884 0.005725 -0.000000 -0.044076 16.68280 0.00000 3.58619 -0.005725 -0.000000 0.044076 22.95201 6.46224 1.10893 0.063903 0.006433 -0.021895 15.35095 6.46224 8.09366 -0.063903 0.006433 0.021895 5.55072 1.78778 8.18989 -0.063903 -0.006433 0.021895 13.15179 1.78778 1.20515 0.063903 -0.006433 -0.021895 20.18597 3.79381 8.58122 -0.009356 -0.028930 0.040115 18.11699 3.79381 0.62137 0.009356 -0.028930 -0.040115 8.31676 4.45621 0.71759 0.009356 0.028930 -0.040115 10.38575 4.45621 8.67745 -0.009356 0.028930 0.040115 20.61488 4.44162 3.82068 -0.019008 -0.027918 -0.066450 17.68808 4.44162 5.38191 0.019008 -0.027918 0.066450 7.88785 3.80840 5.47814 0.019008 0.027918 0.066450 10.81465 3.80840 3.91690 -0.019008 0.027918 -0.066450 20.50613 5.18174 6.12729 -0.028351 -0.004103 0.015311 17.79683 5.18174 3.07530 0.028351 -0.004103 -0.015311 7.99660 3.06828 3.17152 0.028351 0.004103 -0.015311 10.70591 3.06828 6.22351 -0.028351 0.004103 0.015311 20.61307 6.83313 4.32844 -0.035431 0.032734 -0.050218 17.68989 6.83313 4.87414 0.035431 0.032734 0.050218 7.88966 1.41689 4.97037 0.035431 -0.032734 0.050218 10.81284 1.41689 4.42467 -0.035431 -0.032734 -0.050218 20.11657 1.41279 9.11875 0.015647 -0.029420 -0.023651 18.18639 1.41279 0.08383 -0.015647 -0.029420 0.023651 8.38616 6.83722 0.18006 -0.015647 0.029420 0.023651 10.31634 6.83722 9.21498 0.015647 0.029420 -0.023651 21.00777 3.08609 1.31730 0.030780 -0.043747 -0.001301 17.29519 3.08609 7.88529 -0.030780 -0.043747 0.001301 7.49496 5.16392 7.98151 -0.030780 0.043747 0.001301 11.20754 5.16392 1.41352 0.030780 0.043747 -0.001301 22.53675 5.51642 4.85132 0.068558 -0.026899 -0.019041 15.76621 5.51642 4.35127 -0.068558 -0.026899 0.019041 5.96598 2.73359 4.44749 -0.068558 0.026899 0.019041 12.73653 2.73359 4.94754 0.068558 0.026899 -0.019041 3.40611 2.70313 0.16522 -0.007909 -0.002300 -0.014987 15.29639 2.70313 9.22982 0.007909 -0.002300 0.014987 25.09662 5.54689 9.13360 0.007909 0.002300 0.014987 13.20634 5.54689 0.06899 -0.007909 0.002300 -0.014987 0.71472 0.00000 2.24437 0.220043 -0.000000 -0.124051 17.98779 0.00000 7.15067 -0.220043 -0.000000 0.124051 9.66115 0.00000 6.78344 0.164956 -0.000000 0.090032 9.04135 0.00000 2.61160 -0.164956 -0.000000 -0.090032 3.58331 2.88609 6.21538 0.008641 0.016687 0.026869 15.11920 2.88609 3.17966 -0.008641 0.016687 -0.026869 24.91942 5.36393 3.08343 -0.008641 -0.016687 -0.026869 13.38354 5.36393 6.11916 0.008641 -0.016687 0.026869 19.95261 5.92913 1.41160 0.088519 -0.044328 -0.000693 18.35035 5.92913 7.79099 -0.088519 -0.044328 0.000693 8.55012 2.32088 7.88721 -0.088519 0.044328 0.000693 10.15238 2.32088 1.50782 0.088519 0.044328 -0.000693 19.33322 2.22742 6.22422 0.059021 0.106239 -0.077214 18.96974 2.22742 2.97837 -0.059021 0.106239 0.077214 9.16951 6.02260 3.07459 -0.059021 -0.106239 0.077214 9.53300 6.02260 6.32044 0.059021 -0.106239 -0.077214 3.51316 3.02716 3.28269 -0.151668 0.001692 -0.124605 15.18935 3.02716 6.11235 0.151668 0.001692 0.124605 24.98958 5.22286 6.01613 0.151668 -0.001692 0.124605 13.31338 5.22286 3.18646 -0.151668 -0.001692 -0.124605 11.97481 0.00000 7.93411 0.087448 -0.000000 0.038372 6.72770 0.00000 1.46093 -0.087448 -0.000000 -0.038372 1.71320 0.00000 2.24894 -0.161424 -0.000000 -0.018840 16.98930 0.00000 7.14610 0.161424 -0.000000 0.018840 0.48317 0.00000 3.19547 0.104467 -0.000000 0.025652 18.21933 0.00000 6.19957 -0.104467 -0.000000 -0.025652 10.59364 0.00000 7.19398 -0.147266 -0.000000 -0.166734 8.10887 0.00000 2.20105 0.147266 -0.000000 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0.003241 -0.017626 18.14217 1.80147 3.28778 -0.004640 0.003241 0.017626 8.34194 6.44855 3.38400 -0.004640 -0.003241 0.017626 10.36057 6.44855 6.01103 0.004640 -0.003241 -0.017626 18.95267 1.60891 6.88260 -0.010164 -0.013755 0.017465 19.35029 1.60891 2.31998 0.010164 -0.013755 -0.017465 9.55006 6.64111 2.41621 0.010164 0.013755 -0.017465 9.15245 6.64111 6.97883 -0.010164 0.013755 0.017465 3.65588 2.05473 3.18348 -0.013593 0.032653 -0.009093 15.04663 2.05473 6.21155 0.013593 0.032653 0.009093 24.84685 6.19529 6.11533 0.013593 -0.032653 0.009093 13.45611 6.19529 3.08726 -0.013593 -0.032653 -0.009093 22.28852 3.21158 2.56545 0.131821 -0.006847 0.087690 16.01444 3.21158 6.63714 -0.131821 -0.006847 -0.087690 6.21421 5.03844 6.73336 -0.131821 0.006847 -0.087690 12.48829 5.03844 2.66168 0.131821 0.006847 0.087690 12.90731 0.00000 7.58666 -0.073333 -0.000000 0.057784 5.79520 0.00000 1.80838 0.073333 -0.000000 -0.057784 11.99764 0.00000 8.91653 0.018468 -0.000000 -0.028862 6.70487 0.00000 0.47850 -0.018468 -0.000000 0.028862 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5260993253 eV energy without entropy= -688.5260993253 energy(sigma->0) = -688.52609933 d Force = 0.7812184E-02[ 0.174E-02, 0.139E-01] d Energy = 0.6975705E-02 0.836E-03 d Force =-0.1316586E+00[-0.911E-01,-0.172E+00] d Ewald =-0.5400272E+00 0.408E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3407709E-02 (-0.1656580E+00) number of electron 560.0000004 magnetization augmentation part 35.1818765 magnetization free energy = -0.676281908577E+03 energy without entropy= -0.676281908577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.3559510E-02 (-0.4026675E-02) number of electron 560.0000004 magnetization augmentation part 35.1800541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 0.8249 free energy = -0.676285468087E+03 energy without entropy= -0.676285468087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1951808E-03 (-0.7012847E-04) number of electron 560.0000004 magnetization augmentation part 35.1795787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 1.1261 1.5116 free energy = -0.676285272906E+03 energy without entropy= -0.676285272906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6221214E-04 (-0.6464803E-04) number of electron 560.0000004 magnetization augmentation part 35.1800607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 2.0304 0.9883 0.9473 free energy = -0.676285210694E+03 energy without entropy= -0.676285210694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3090965E-05 (-0.1103848E-04) number of electron 560.0000004 magnetization augmentation part 35.1799807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 2.4865 1.0522 1.0522 0.8262 free energy = -0.676285213785E+03 energy without entropy= -0.676285213785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1529595E-05 (-0.3282259E-05) number of electron 560.0000004 magnetization augmentation part 35.1799807 magnetization free energy = -0.676285215315E+03 energy without entropy= -0.676285215315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5443 2 -35.5443 3 -35.2984 4 -35.2984 5 -35.1584 6 -35.1584 7 -35.1584 8 -35.1584 9 -39.3498 10 -39.8557 11 -39.1151 12 -39.1151 13 -39.0353 14 -39.0353 15 -39.0353 16 -39.0353 17 -95.0431 18 -95.0431 19 -95.0431 20 -95.0431 21 -94.9232 22 -94.9232 23 -94.9232 24 -94.9232 25 -93.9864 26 -93.9864 27 -93.6161 28 -93.6161 29 -93.3668 30 -93.3668 31 -93.3668 32 -93.3668 33 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0.022102 -0.045181 17.69353 6.82975 4.87477 0.012873 0.022102 0.045181 7.89218 1.41821 4.97137 0.012873 -0.022102 0.045181 10.81211 1.41821 4.42454 -0.012873 -0.022102 -0.045181 20.11799 1.41331 9.11967 0.026479 -0.019929 -0.023404 18.18900 1.41331 0.08304 -0.026479 -0.019929 0.023404 8.38765 6.83465 0.17964 -0.026479 0.019929 0.023404 10.31664 6.83465 9.21627 0.026479 0.019929 -0.023404 21.01075 3.08652 1.31632 0.027174 -0.038104 0.001435 17.29625 3.08652 7.88639 -0.027174 -0.038104 -0.001435 7.49490 5.16144 7.98299 -0.027174 0.038104 -0.001435 11.20940 5.16144 1.41292 0.027174 0.038104 0.001435 22.53895 5.51301 4.85177 0.048990 -0.008430 -0.022130 15.76804 5.51301 4.35094 -0.048990 -0.008430 0.022130 5.96669 2.73494 4.44755 -0.048990 0.008430 0.022130 12.73760 2.73494 4.94837 0.048990 0.008430 -0.022130 3.40611 2.70369 0.16461 0.008130 -0.000993 -0.016225 15.29818 2.70369 9.23130 -0.008130 -0.000993 0.016225 25.09953 5.54427 9.13470 -0.008130 0.000993 0.016225 13.20746 5.54427 0.06801 0.008130 0.000993 -0.016225 0.71957 0.00000 2.24376 0.138862 -0.000000 -0.067086 17.98473 0.00000 7.15215 -0.138862 -0.000000 0.067086 9.66498 0.00000 6.78333 0.133103 -0.000000 0.068272 9.03932 0.00000 2.61258 -0.133103 -0.000000 -0.068272 3.58353 2.88534 6.21616 0.006119 0.022713 0.018693 15.12076 2.88534 3.17975 -0.006119 0.022713 -0.018693 24.92211 5.36261 3.08315 -0.006119 -0.022713 -0.018693 13.38488 5.36261 6.11956 0.006119 -0.022713 0.018693 19.95652 5.92838 1.41276 0.076196 -0.036270 0.009425 18.35047 5.92838 7.78995 -0.076196 -0.036270 -0.009425 8.54912 2.31958 7.88655 -0.076196 0.036270 -0.009425 10.15517 2.31958 1.50936 0.076196 0.036270 0.009425 19.33660 2.22620 6.22401 0.037904 0.080183 -0.049296 18.97039 2.22620 2.97870 -0.037904 0.080183 0.049296 9.16904 6.02175 3.07530 -0.037904 -0.080183 0.049296 9.53525 6.02175 6.32061 0.037904 -0.080183 -0.049296 3.51273 3.02556 3.28335 -0.109124 -0.013818 -0.100584 15.19156 3.02556 6.11257 0.109124 -0.013818 0.100584 24.99291 5.22240 6.01596 0.109124 0.013818 0.100584 13.31408 5.22240 3.18675 -0.109124 0.013818 -0.100584 11.97594 0.00000 7.93465 0.089808 -0.000000 0.048320 6.72835 0.00000 1.46126 -0.089808 -0.000000 -0.048320 1.71631 0.00000 2.24533 -0.095460 -0.000000 -0.028889 16.98799 0.00000 7.15058 0.095460 -0.000000 0.028889 0.49316 0.00000 3.19715 0.106076 -0.000000 -0.018631 18.21114 0.00000 6.19877 -0.106076 -0.000000 0.018631 10.59785 0.00000 7.19148 -0.139626 -0.000000 -0.146239 8.10645 0.00000 2.20443 0.139626 -0.000000 0.146239 9.07061 0.00000 7.55514 0.036790 -0.000000 -0.021711 9.63368 0.00000 1.84077 -0.036790 -0.000000 0.021711 4.21704 2.52032 6.90298 0.051413 -0.015725 0.034597 14.48725 2.52032 2.49293 -0.051413 -0.015725 -0.034597 24.28860 5.72763 2.39633 -0.051413 0.015725 -0.034597 14.01839 5.72763 6.80638 0.051413 0.015725 0.034597 2.98324 2.14368 5.98226 -0.017494 -0.051233 -0.033071 15.72105 2.14368 3.41365 0.017494 -0.051233 0.033071 25.52240 6.10428 3.31705 0.017494 0.051233 0.033071 12.78459 6.10428 5.88566 -0.017494 0.051233 -0.033071 20.92834 6.02678 1.22015 -0.033078 -0.026793 0.010171 17.37865 6.02678 7.98256 0.033078 -0.026793 -0.010171 7.57730 2.22118 8.07917 0.033078 0.026793 -0.010171 11.12699 2.22118 1.31675 -0.033078 0.026793 0.010171 19.79162 6.49549 2.19492 0.010580 0.020866 0.008309 18.51537 6.49549 7.00779 -0.010580 0.020866 -0.008309 8.71402 1.75246 7.10440 -0.010580 -0.020866 -0.008309 9.99027 1.75246 2.29152 0.010580 -0.020866 0.008309 20.16190 1.79916 5.91081 0.019246 0.007460 -0.025959 18.14510 1.79916 3.29190 -0.019246 0.007460 0.025959 8.34375 6.44879 3.38850 -0.019246 -0.007460 0.025959 10.36055 6.44879 6.00741 0.019246 -0.007460 -0.025959 18.95942 1.60604 6.88356 -0.008943 0.007212 0.002502 19.34757 1.60604 2.31915 0.008943 0.007212 -0.002502 9.54622 6.64192 2.41576 0.008943 -0.007212 -0.002502 9.15807 6.64192 6.98016 -0.008943 -0.007212 0.002502 3.65589 2.05311 3.18359 -0.013475 0.038591 -0.007970 15.04840 2.05311 6.21232 0.013475 0.038591 0.007970 24.84975 6.19485 6.11572 0.013475 -0.038591 0.007970 13.45724 6.19485 3.08699 -0.013475 -0.038591 -0.007970 22.29168 3.20985 2.56546 0.092477 0.004178 0.065254 16.01532 3.20985 6.63725 -0.092477 0.004178 -0.065254 6.21397 5.03811 6.73385 -0.092477 -0.004178 -0.065254 12.49033 5.03811 2.66206 0.092477 -0.004178 0.065254 12.90882 0.00000 7.58889 -0.063918 -0.000000 0.048526 5.79547 0.00000 1.80702 0.063918 -0.000000 -0.048526 11.99870 0.00000 8.91708 0.011375 -0.000000 -0.027801 6.70559 0.00000 0.47883 -0.011375 -0.000000 0.027801 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5337308508 eV energy without entropy= -688.5337308508 energy(sigma->0) = -688.53373085 d Force = 0.7948986E-02[ 0.698E-02, 0.892E-02] d Energy = 0.7631525E-02 0.317E-03 d Force = 0.9299437E-01[ 0.967E-01, 0.893E-01] d Ewald = 0.1333373E+00-0.403E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007632 1 .order -0.007572 -0.008513 -0.006630 (g-gl).g = 0.504E-01 g.g = 0.499E-01 gl.gl = 0.328E-01 g(Force) = 0.492E-01 g(Stress)= 0.749E-03 ortho = 0.822E-03 gamma = 1.53609 trial = 0.16626 opt step = 0.53010 (harmonic = 0.75161) maximal distance =0.03203317 next E = -688.541613 (d E = -0.01551) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7476977E-02 (-0.7929517E+00) number of electron 560.0000007 magnetization augmentation part 35.1844226 magnetization free energy = -0.676277736808E+03 energy without entropy= -0.676277736808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1700764E-01 (-0.1924542E-01) number of electron 560.0000007 magnetization augmentation part 35.1805284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8263 0.8263 free energy = -0.676294744444E+03 energy without entropy= -0.676294744444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.9299948E-03 (-0.3287779E-03) number of electron 560.0000007 magnetization augmentation part 35.1790533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 1.1401 1.5022 free energy = -0.676293814449E+03 energy without entropy= -0.676293814449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2890991E-03 (-0.3003052E-03) number of electron 560.0000007 magnetization augmentation part 35.1798819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.0387 0.9782 0.9782 free energy = -0.676293525350E+03 energy without entropy= -0.676293525350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1592563E-04 (-0.5155745E-04) number of electron 560.0000007 magnetization augmentation part 35.1797471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 2.4916 1.0547 1.0547 0.8286 free energy = -0.676293541275E+03 energy without entropy= -0.676293541275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.8839976E-05 (-0.1460448E-04) number of electron 560.0000007 magnetization augmentation part 35.1795870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.4261 0.9626 0.9626 1.1111 1.1111 free energy = -0.676293550115E+03 energy without entropy= -0.676293550115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5457761E-05 (-0.1550708E-05) number of electron 560.0000007 magnetization augmentation part 35.1795870 magnetization free energy = -0.676293544657E+03 energy without entropy= -0.676293544657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5589 2 -35.5589 3 -35.2977 4 -35.2977 5 -35.1584 6 -35.1584 7 -35.1584 8 -35.1584 9 -39.3546 10 -39.8532 11 -39.1170 12 -39.1170 13 -39.0329 14 -39.0329 15 -39.0329 16 -39.0329 17 -95.0509 18 -95.0509 19 -95.0509 20 -95.0509 21 -94.9201 22 -94.9201 23 -94.9201 24 -94.9201 25 -93.9896 26 -93.9896 27 -93.6192 28 -93.6192 29 -93.3669 30 -93.3669 31 -93.3669 32 -93.3669 33 -74.4416 34 -74.4416 35 -74.4416 36 -74.4416 37 -74.4961 38 -74.4961 39 -74.4961 40 -74.4961 41 -74.5487 42 -74.5487 43 -74.5487 44 -74.5487 45 -74.6740 46 -74.6740 47 -74.6740 48 -74.6740 49 -74.6031 50 -74.6031 51 -74.6031 52 -74.6031 53 -74.5691 54 -74.5692 55 -74.5691 56 -74.5692 57 -74.6202 58 -74.6202 59 -74.6202 60 -74.6202 61 -74.2417 62 -74.2417 63 -74.2417 64 -74.2417 65 -75.9877 66 -75.9877 67 -75.4568 68 -75.4568 69 -75.3109 70 -75.3109 71 -75.3109 72 -75.3109 73 -74.9160 74 -74.9160 75 -74.9160 76 -74.9160 77 -75.1853 78 -75.1853 79 -75.1853 80 -75.1853 81 -75.0884 82 -75.0884 83 -75.0884 84 -75.0884 85 -75.3622 86 -75.3622 87 -39.1559 88 -39.1559 89 -39.7530 90 -39.7530 91 -38.2259 92 -38.2259 93 -39.6190 94 -39.6190 95 -38.4308 96 -38.4308 97 -38.4308 98 -38.4308 99 -38.9980 100 -38.9980 101 -38.9980 102 -38.9980 103 -38.1911 104 -38.1911 105 -38.1911 106 -38.1911 107 -38.7740 108 -38.7740 109 -38.7740 110 -38.7740 111 -38.8400 112 -38.8400 113 -38.8400 114 -38.8400 115 -38.8906 116 -38.8906 117 -38.8906 118 -38.8906 119 -38.6519 120 -38.6519 121 -38.6519 122 -38.6519 123 -38.3370 124 -38.3369 125 -38.3370 126 -38.3369 127 -38.7924 128 -38.7924 129 -38.9725 130 -38.9725 E-fermi : -0.2974 XC(G=0): -8.4698 alpha+bet : -7.6054 Fermi energy: -0.2974258147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2742 2.00000 2 -28.2742 2.00000 3 -28.0275 2.00000 4 -28.0274 2.00000 5 -27.8864 2.00000 6 -27.8864 2.00000 7 -27.8791 2.00000 8 -27.8791 2.00000 9 -23.4671 2.00000 10 -23.4579 2.00000 11 -23.4026 2.00000 12 -23.4000 2.00000 13 -23.3078 2.00000 14 -23.3011 2.00000 15 -23.2499 2.00000 16 -23.2443 2.00000 17 -20.7073 2.00000 18 -20.6992 2.00000 19 -20.3726 2.00000 20 -20.3584 2.00000 21 -19.9925 2.00000 22 -19.9894 2.00000 23 -19.9443 2.00000 24 -19.9294 2.00000 25 -19.9199 2.00000 26 -19.9185 2.00000 27 -19.8641 2.00000 28 -19.8637 2.00000 29 -19.8477 2.00000 30 -19.8318 2.00000 31 -19.7550 2.00000 32 -19.7505 2.00000 33 -19.7281 2.00000 34 -19.7235 2.00000 35 -19.6698 2.00000 36 -19.6680 2.00000 37 -19.5400 2.00000 38 -19.5292 2.00000 39 -19.3178 2.00000 40 -19.2843 2.00000 41 -19.2444 2.00000 42 -19.2385 2.00000 43 -19.2118 2.00000 44 -19.2070 2.00000 45 -19.1984 2.00000 46 -19.1975 2.00000 47 -19.1797 2.00000 48 -19.1688 2.00000 49 -19.1485 2.00000 50 -19.1472 2.00000 51 -19.1207 2.00000 52 -19.1108 2.00000 53 -19.1005 2.00000 54 -19.0903 2.00000 55 -19.0714 2.00000 56 -19.0421 2.00000 57 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-7.9641 2.00000 108 -7.9557 2.00000 109 -7.9338 2.00000 110 -7.8897 2.00000 111 -7.7944 2.00000 112 -7.7817 2.00000 113 -7.7609 2.00000 114 -7.7297 2.00000 115 -7.6624 2.00000 116 -7.6354 2.00000 117 -7.6308 2.00000 118 -7.6011 2.00000 119 -7.5620 2.00000 120 -7.5163 2.00000 121 -7.5070 2.00000 122 -7.4579 2.00000 123 -7.4352 2.00000 124 -7.3147 2.00000 125 -7.2233 2.00000 126 -7.1375 2.00000 127 -7.1003 2.00000 128 -7.0752 2.00000 129 -6.9453 2.00000 130 -6.8838 2.00000 131 -6.7562 2.00000 132 -6.7554 2.00000 133 -6.7501 2.00000 134 -6.7068 2.00000 135 -6.7013 2.00000 136 -6.6269 2.00000 137 -6.5684 2.00000 138 -6.4990 2.00000 139 -6.4556 2.00000 140 -6.4141 2.00000 141 -6.4028 2.00000 142 -6.3780 2.00000 143 -6.2926 2.00000 144 -6.2815 2.00000 145 -6.1555 2.00000 146 -6.1349 2.00000 147 -5.9735 2.00000 148 -5.9233 2.00000 149 -5.7173 2.00000 150 -5.7027 2.00000 151 -5.5707 2.00000 152 -5.4856 2.00000 153 -5.4508 2.00000 154 -5.4362 2.00000 155 -5.0897 2.00000 156 -5.0398 2.00000 157 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0.000000 0.025570 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5440343016 eV energy without entropy= -688.5440343016 energy(sigma->0) = -688.54403430 d Force = 0.1073839E-01[ 0.621E-02, 0.153E-01] d Energy = 0.1030345E-01 0.435E-03 d Force = 0.2267304E+00[ 0.244E+00, 0.209E+00] d Ewald = 0.3330147E+00-0.106E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7288197E-01 (-0.3170227E+01) number of electron 560.0000012 magnetization augmentation part 35.1898665 magnetization free energy = -0.676220668145E+03 energy without entropy= -0.676220668145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6786599E-01 (-0.7675249E-01) number of electron 560.0000012 magnetization augmentation part 35.1824657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 0.8160 free energy = -0.676288534138E+03 energy without entropy= -0.676288534138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3729203E-02 (-0.1316806E-02) number of electron 560.0000012 magnetization augmentation part 35.1778077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 1.1795 1.4395 free energy = -0.676284804935E+03 energy without entropy= -0.676284804935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1240620E-02 (-0.1184280E-02) number of electron 560.0000012 magnetization augmentation part 35.1787164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 2.0306 1.0224 0.9463 free energy = -0.676283564315E+03 energy without entropy= -0.676283564315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6708680E-04 (-0.2070578E-03) number of electron 560.0000012 magnetization augmentation part 35.1784993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.4969 1.0509 1.0509 0.8273 free energy = -0.676283631402E+03 energy without entropy= -0.676283631402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3893385E-04 (-0.5682083E-04) number of electron 560.0000012 magnetization augmentation part 35.1780715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 2.4237 0.9754 0.9754 1.1162 1.1162 free energy = -0.676283670336E+03 energy without entropy= -0.676283670336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2136371E-04 (-0.7081174E-05) number of electron 560.0000012 magnetization augmentation part 35.1781115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 2.4836 1.8264 1.0027 1.0027 1.0714 0.7482 free energy = -0.676283648972E+03 energy without entropy= -0.676283648972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3007735E-06 (-0.2999408E-05) number of electron 560.0000012 magnetization augmentation part 35.1781115 magnetization free energy = -0.676283648671E+03 energy without entropy= -0.676283648671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5894 2 -35.5894 3 -35.2962 4 -35.2962 5 -35.1583 6 -35.1583 7 -35.1583 8 -35.1583 9 -39.3650 10 -39.8468 11 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5379934429 eV energy without entropy= -688.5379934429 energy(sigma->0) = -688.53799344 d Force =-0.5735831E-02[-0.239E-01, 0.124E-01] d Energy =-0.6040859E-02 0.305E-03 d Force = 0.5450475E+00[ 0.611E+00, 0.480E+00] d Ewald = 0.8317158E+00-0.287E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1802375E-01 (-0.1426936E+01) number of electron 560.0000009 magnetization augmentation part 35.1764946 magnetization free energy = -0.676265625218E+03 energy without entropy= -0.676265625218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3083866E-01 (-0.3507977E-01) number of electron 560.0000008 magnetization augmentation part 35.1821015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8423 0.8423 free energy = -0.676296463877E+03 energy without entropy= -0.676296463877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1765909E-02 (-0.6033926E-03) number of electron 560.0000008 magnetization augmentation part 35.1812092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 1.1173 1.5181 free energy = -0.676294697968E+03 energy without entropy= -0.676294697968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5030288E-03 (-0.5454392E-03) number of electron 560.0000008 magnetization augmentation part 35.1788877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 2.0215 0.9760 0.9760 free energy = -0.676294194940E+03 energy without entropy= -0.676294194940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2915908E-04 (-0.8825370E-04) number of electron 560.0000008 magnetization augmentation part 35.1791281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 2.4544 1.0614 1.0614 0.8295 free energy = -0.676294224099E+03 energy without entropy= -0.676294224099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1912403E-04 (-0.2441864E-04) number of electron 560.0000008 magnetization augmentation part 35.1791616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 2.4171 0.9302 0.9302 1.1116 1.1116 free energy = -0.676294243223E+03 energy without entropy= -0.676294243223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.7759110E-05 (-0.2467794E-05) number of electron 560.0000008 magnetization augmentation part 35.1791616 magnetization free energy = -0.676294235464E+03 energy without entropy= -0.676294235464E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5720 2 -35.5720 3 -35.2969 4 -35.2969 5 -35.1582 6 -35.1582 7 -35.1582 8 -35.1582 9 -39.3597 10 -39.8489 11 -39.1192 12 -39.1192 13 -39.0308 14 -39.0308 15 -39.0308 16 -39.0308 17 -95.0569 18 -95.0569 19 -95.0569 20 -95.0569 21 -94.9169 22 -94.9169 23 -94.9169 24 -94.9169 25 -93.9918 26 -93.9918 27 -93.6208 28 -93.6208 29 -93.3672 30 -93.3672 31 -93.3672 32 -93.3672 33 -74.4402 34 -74.4402 35 -74.4402 36 -74.4402 37 -74.4949 38 -74.4949 39 -74.4949 40 -74.4949 41 -74.5509 42 -74.5509 43 -74.5509 44 -74.5509 45 -74.6827 46 -74.6827 47 -74.6827 48 -74.6827 49 -74.5914 50 -74.5914 51 -74.5914 52 -74.5914 53 -74.5655 54 -74.5655 55 -74.5655 56 -74.5655 57 -74.6290 58 -74.6290 59 -74.6290 60 -74.6290 61 -74.2446 62 -74.2446 63 -74.2446 64 -74.2446 65 -75.9754 66 -75.9754 67 -75.4501 68 -75.4501 69 -75.3095 70 -75.3095 71 -75.3095 72 -75.3095 73 -74.9204 74 -74.9204 75 -74.9204 76 -74.9204 77 -75.1814 78 -75.1814 79 -75.1814 80 -75.1814 81 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----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5460051116 eV energy without entropy= -688.5460051116 energy(sigma->0) = -688.54600511 d Force = 0.7802925E-02[-0.456E-03, 0.161E-01] d Energy = 0.8011669E-02-0.209E-03 d Force =-0.4003628E+00[-0.371E+00,-0.429E+00] d Ewald =-0.5927407E+00 0.192E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1576539E-02 (-0.4205071E+00) number of electron 560.0000012 magnetization augmentation part 35.1842372 magnetization free energy = -0.676292666683E+03 energy without entropy= -0.676292666683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9295996E-02 (-0.1086743E-01) number of electron 560.0000012 magnetization augmentation part 35.1835577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9887 0.9887 free energy = -0.676301962679E+03 energy without entropy= -0.676301962679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6460318E-03 (-0.2149172E-03) number of electron 560.0000012 magnetization augmentation part 35.1845098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 1.1149 1.6147 free energy = -0.676301316647E+03 energy without entropy= -0.676301316647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1398047E-03 (-0.1463980E-03) number of electron 560.0000012 magnetization augmentation part 35.1857036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.0144 1.0271 1.0271 free energy = -0.676301176843E+03 energy without entropy= -0.676301176843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4037000E-05 (-0.2280020E-04) number of electron 560.0000012 magnetization augmentation part 35.1852351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.3994 1.0987 1.0987 0.8212 free energy = -0.676301172806E+03 energy without entropy= -0.676301172806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3185080E-05 (-0.4809431E-05) number of electron 560.0000012 magnetization augmentation part 35.1852351 magnetization free energy = -0.676301175991E+03 energy without entropy= -0.676301175991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5713 2 -35.5713 3 -35.2923 4 -35.2923 5 -35.1511 6 -35.1511 7 -35.1511 8 -35.1511 9 -39.3572 10 -39.8697 11 -39.1095 12 -39.1095 13 -39.0400 14 -39.0400 15 -39.0400 16 -39.0400 17 -95.0594 18 -95.0594 19 -95.0594 20 -95.0594 21 -94.9179 22 -94.9179 23 -94.9179 24 -94.9179 25 -93.9867 26 -93.9867 27 -93.6259 28 -93.6259 29 -93.3633 30 -93.3633 31 -93.3633 32 -93.3633 33 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24.86905 6.19141 6.11674 0.002822 0.005851 0.011806 13.46513 6.19141 3.08496 -0.002822 0.005851 -0.011806 22.31103 3.20117 2.56493 -0.062966 0.045051 -0.028064 16.02315 3.20117 6.63678 0.062966 0.045051 0.028064 6.21440 5.03551 6.73522 0.062966 -0.045051 0.028064 12.50228 5.03551 2.66337 -0.062966 -0.045051 -0.028064 12.91848 0.00000 7.59927 0.026837 -0.000000 -0.003403 5.79820 0.00000 1.79933 -0.026837 0.000000 0.003403 12.00605 0.00000 8.91773 -0.013287 -0.000000 0.049127 6.71063 0.00000 0.48086 0.013287 0.000000 -0.049127 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5551360463 eV energy without entropy= -688.5551360463 energy(sigma->0) = -688.55513605 d Force = 0.8711874E-02[ 0.468E-02, 0.127E-01] d Energy = 0.9130935E-02-0.419E-03 d Force =-0.3611625E+01[-0.361E+01,-0.362E+01] d Ewald =-0.2062955E+01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009131 1 .order -0.009110 -0.013352 -0.004868 (g-gl).g = 0.489E-01 g.g = 0.473E-01 gl.gl = 0.499E-01 g(Force) = 0.446E-01 g(Stress)= 0.279E-02 ortho = 0.343E-03 gamma = 0.98015 trial = 0.28004 opt step = 0.44071 (harmonic = 0.44071) maximal distance =0.02842173 next E = -688.556512 (d E = -0.01051) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2610937E-02 (-0.1388692E+00) number of electron 560.0000014 magnetization augmentation part 35.1875541 magnetization free energy = -0.676298561869E+03 energy without entropy= -0.676298561869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3102127E-02 (-0.3615533E-02) number of electron 560.0000014 magnetization augmentation part 35.1872513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.676301663996E+03 energy without entropy= -0.676301663996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2101364E-03 (-0.7128709E-04) number of electron 560.0000014 magnetization augmentation part 35.1879393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 1.1126 1.6207 free energy = -0.676301453859E+03 energy without entropy= -0.676301453859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4646349E-04 (-0.4844995E-04) number of electron 560.0000014 magnetization augmentation part 35.1886397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 2.0300 1.0275 1.0275 free energy = -0.676301407396E+03 energy without entropy= -0.676301407396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1328772E-05 (-0.7798273E-05) number of electron 560.0000014 magnetization augmentation part 35.1886397 magnetization free energy = -0.676301406067E+03 energy without entropy= -0.676301406067E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5713 2 -35.5713 3 -35.2894 4 -35.2894 5 -35.1463 6 -35.1463 7 -35.1463 8 -35.1463 9 -39.3566 10 -39.8816 11 -39.1036 12 -39.1036 13 -39.0459 14 -39.0459 15 -39.0459 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-0.041857 0.008498 9.19536 6.64459 6.98491 -0.044122 -0.041857 -0.008498 3.65662 2.04413 3.18307 0.003286 -0.043735 -0.016325 15.06344 2.04413 6.21523 -0.003286 -0.043735 0.016325 24.87410 6.19036 6.11652 -0.003286 0.043735 0.016325 13.46728 6.19036 3.08436 0.003286 0.043735 -0.016325 22.31557 3.19978 2.56461 -0.069086 0.045484 -0.033474 16.02582 3.19978 6.63626 0.069086 0.045484 0.033474 6.21515 5.03470 6.73497 0.069086 -0.045484 0.033474 12.50491 5.03470 2.66333 -0.069086 -0.045484 -0.033474 12.92086 0.00000 7.60057 0.059582 -0.000000 -0.014085 5.79920 0.00000 1.79773 -0.059582 -0.000000 0.014085 12.00805 0.00000 8.91695 -0.012775 -0.000000 0.091648 6.71201 0.00000 0.48135 0.012775 -0.000000 -0.091648 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5566168699 eV energy without entropy= -688.5566168699 energy(sigma->0) = -688.55661687 d Force = 0.1432682E-02[ 0.180E-03, 0.269E-02] d Energy = 0.1480824E-02-0.481E-04 d Force =-0.2067503E+01[-0.207E+01,-0.207E+01] d Ewald =-0.1176984E+01-0.891E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2527764E-02 (-0.2806156E+00) number of electron 560.0000019 magnetization augmentation part 35.1910890 magnetization free energy = -0.676303935160E+03 energy without entropy= -0.676303935160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6011238E-02 (-0.6874961E-02) number of electron 560.0000019 magnetization augmentation part 35.1885083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9234 0.9234 free energy = -0.676309946398E+03 energy without entropy= -0.676309946398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3697843E-03 (-0.1301367E-03) number of electron 560.0000019 magnetization augmentation part 35.1893534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 0.9874 1.9678 free energy = -0.676309576613E+03 energy without entropy= -0.676309576613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5789525E-04 (-0.1191062E-03) number of electron 560.0000019 magnetization augmentation part 35.1907862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.2131 0.9278 0.9278 free energy = -0.676309518718E+03 energy without entropy= -0.676309518718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5818889E-05 (-0.1845940E-04) number of electron 560.0000019 magnetization augmentation part 35.1902908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.3458 1.0807 1.0807 0.8125 free energy = -0.676309512899E+03 energy without entropy= -0.676309512899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4289250E-06 (-0.6671835E-05) number of electron 560.0000019 magnetization augmentation part 35.1902908 magnetization free energy = -0.676309512470E+03 energy without entropy= -0.676309512470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5770 2 -35.5770 3 -35.2917 4 -35.2917 5 -35.1449 6 -35.1449 7 -35.1449 8 -35.1449 9 -39.3624 10 -39.8925 11 -39.1067 12 -39.1067 13 -39.0409 14 -39.0409 15 -39.0409 16 -39.0409 17 -95.0576 18 -95.0576 19 -95.0576 20 -95.0576 21 -94.9194 22 -94.9194 23 -94.9194 24 -94.9194 25 -93.9897 26 -93.9897 27 -93.6292 28 -93.6292 29 -93.3624 30 -93.3624 31 -93.3624 32 -93.3624 33 -74.4492 34 -74.4492 35 -74.4492 36 -74.4492 37 -74.5128 38 -74.5128 39 -74.5128 40 -74.5128 41 -74.5665 42 -74.5665 43 -74.5665 44 -74.5665 45 -74.6725 46 -74.6725 47 -74.6725 48 -74.6725 49 -74.6155 50 -74.6155 51 -74.6155 52 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----------------------------------------------------------------------------------------------- -.728E-10 -.516E-10 0.286E-09 0.195E-13 -.572E-13 -.256E-12 -.622E-14 -.711E-14 0.231E-13 0.392E-11 -.182E-11 0.704E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24898 0.00000 3.94968 -0.036340 -0.000000 -0.014264 5.47612 0.00000 5.44736 0.036340 -0.000000 0.014264 2.89364 0.00000 8.84432 -0.009443 -0.000000 -0.022839 15.83146 0.00000 0.55272 0.009443 -0.000000 0.022839 22.67401 5.09648 7.92839 0.000376 -0.026470 -0.013506 15.67840 5.09648 1.26984 -0.000376 -0.026470 0.013506 5.86475 3.13540 1.36925 -0.000376 0.026470 0.013506 12.86035 3.13540 8.02779 0.000376 0.026470 -0.013506 9.36255 0.00000 4.69852 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.45572 4.11594 4.74822 -0.000000 -0.000000 -0.000000 14.26938 4.11594 4.64882 -0.000000 -0.000000 0.000000 19.40374 4.09276 2.19313 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0.038140 8.39986 6.81510 0.17776 -0.014957 0.065407 0.038140 10.32524 6.81510 9.21927 0.014957 0.065407 -0.038140 21.04137 3.08895 1.30922 -0.012395 -0.025865 0.026622 17.31104 3.08895 7.88901 0.012395 -0.025865 -0.026622 7.49739 5.14293 7.98841 0.012395 0.025865 -0.026622 11.22771 5.14293 1.40862 -0.012395 0.025865 0.026622 22.56151 5.48968 4.85063 -0.057750 0.050234 -0.039105 15.79090 5.48968 4.34760 0.057750 0.050234 0.039105 5.97725 2.74220 4.44700 0.057750 -0.050234 0.039105 12.74785 2.74220 4.95003 -0.057750 -0.050234 -0.039105 3.40822 2.70801 0.15884 -0.027079 -0.005409 -0.020933 15.31688 2.70801 9.23820 0.027079 -0.005409 0.020933 25.13054 5.52387 9.13879 0.027079 0.005409 0.020933 13.22187 5.52387 0.05944 -0.027079 0.005409 -0.020933 0.75143 0.00000 2.24141 0.096180 -0.000000 -0.108530 17.97368 0.00000 7.15563 -0.096180 -0.000000 0.108530 9.69670 0.00000 6.77643 -0.081488 -0.000000 -0.120269 9.02841 0.00000 2.62061 0.081488 -0.000000 0.120269 3.58632 2.88058 6.21815 0.013707 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0.002804 12.50784 5.03314 2.66227 -0.021293 -0.032826 -0.002804 12.92526 0.00000 7.60149 0.071637 -0.000000 -0.014943 5.79984 0.00000 1.79555 -0.071637 -0.000000 0.014943 12.01077 0.00000 8.91666 -0.010469 -0.000000 0.087956 6.71433 0.00000 0.48038 0.010469 -0.000000 -0.087956 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5655113207 eV energy without entropy= -688.5655113207 energy(sigma->0) = -688.56551132 d Force = 0.8859184E-02[ 0.693E-02, 0.108E-01] d Energy = 0.8894451E-02-0.353E-04 d Force =-0.3229035E+01[-0.323E+01,-0.323E+01] d Ewald =-0.2400031E+01-0.829E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008894 1 .order -0.008924 -0.010835 -0.007014 (g-gl).g = 0.327E-01 g.g = 0.340E-01 gl.gl = 0.473E-01 g(Force) = 0.338E-01 g(Stress)= 0.177E-03 ortho = 0.106E-02 gamma = 0.69154 trial = 0.31217 opt step = 0.88517 (harmonic = 0.88517) maximal distance =0.04065423 next E = -688.571978 (d E = -0.01536) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1367226E-01 (-0.9464934E+00) number of electron 560.0000022 magnetization augmentation part 35.1951032 magnetization free energy = -0.676295840638E+03 energy without entropy= -0.676295840638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2022579E-01 (-0.2313958E-01) number of electron 560.0000022 magnetization augmentation part 35.1906117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 0.9286 free energy = -0.676316066424E+03 energy without entropy= -0.676316066424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1265385E-02 (-0.4431183E-03) number of electron 560.0000022 magnetization augmentation part 35.1916965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 0.9877 1.9643 free energy = -0.676314801039E+03 energy without entropy= -0.676314801039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2147987E-03 (-0.3970106E-03) number of electron 560.0000022 magnetization augmentation part 35.1940817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 2.2161 0.9252 0.9252 free energy = -0.676314586241E+03 energy without entropy= -0.676314586241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1654936E-04 (-0.6169330E-04) number of electron 560.0000022 magnetization augmentation part 35.1931819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.3329 1.0790 1.0790 0.8110 free energy = -0.676314569691E+03 energy without entropy= -0.676314569691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3223620E-05 (-0.2267279E-04) number of electron 560.0000022 magnetization augmentation part 35.1924317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 2.4132 1.0635 1.0635 0.9330 0.9330 free energy = -0.676314566468E+03 energy without entropy= -0.676314566468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2591849E-05 (-0.1645657E-05) number of electron 560.0000022 magnetization augmentation part 35.1924317 magnetization free energy = -0.676314563876E+03 energy without entropy= -0.676314563876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5891 2 -35.5891 3 -35.2981 4 -35.2981 5 -35.1446 6 -35.1446 7 -35.1446 8 -35.1446 9 -39.3714 10 -39.9108 11 -39.1141 12 -39.1141 13 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5719958578 eV energy without entropy= -688.5719958578 energy(sigma->0) = -688.57199586 d Force = 0.6181412E-02[-0.351E-03, 0.127E-01] d Energy = 0.6484537E-02-0.303E-03 d Force =-0.5922840E+01[-0.592E+01,-0.593E+01] d Ewald =-0.4387786E+01-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3097815E-02 (-0.1784159E+00) number of electron 560.0000020 magnetization augmentation part 35.1918260 magnetization free energy = -0.676317664282E+03 energy without entropy= -0.676317664282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3895873E-02 (-0.4434545E-02) number of electron 560.0000020 magnetization augmentation part 35.1888280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8664 0.8664 free energy = -0.676321560156E+03 energy without entropy= -0.676321560156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2514550E-03 (-0.7538411E-04) number of electron 560.0000020 magnetization augmentation part 35.1889601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 1.0587 1.6558 free energy = -0.676321308701E+03 energy without entropy= -0.676321308701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5025503E-04 (-0.7408486E-04) number of electron 560.0000020 magnetization augmentation part 35.1897350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.0045 0.9914 0.9914 free energy = -0.676321258445E+03 energy without entropy= -0.676321258445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.9077485E-07 (-0.1160784E-04) number of electron 560.0000020 magnetization augmentation part 35.1896715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 2.4281 1.0806 1.0806 0.8047 free energy = -0.676321258536E+03 energy without entropy= -0.676321258536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.2550463E-05 (-0.2173826E-05) number of electron 560.0000020 magnetization augmentation part 35.1896715 magnetization free energy = -0.676321261087E+03 energy without entropy= -0.676321261087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5914 2 -35.5914 3 -35.2960 4 -35.2960 5 -35.1428 6 -35.1428 7 -35.1428 8 -35.1428 9 -39.3712 10 -39.9114 11 -39.1156 12 -39.1156 13 -39.0317 14 -39.0317 15 -39.0317 16 -39.0317 17 -95.0511 18 -95.0511 19 -95.0511 20 -95.0511 21 -94.9213 22 -94.9213 23 -94.9213 24 -94.9213 25 -94.0047 26 -94.0047 27 -93.6315 28 -93.6315 29 -93.3647 30 -93.3647 31 -93.3647 32 -93.3647 33 -74.4343 34 -74.4343 35 -74.4343 36 -74.4343 37 -74.5037 38 -74.5037 39 -74.5037 40 -74.5037 41 -74.5539 42 -74.5539 43 -74.5539 44 -74.5539 45 -74.6697 46 -74.6697 47 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-.900E+02 -.939E-01 0.000E+00 0.817E+01 -.114E-03 0.183E-07 -.544E-04 ----------------------------------------------------------------------------------------------- -.818E-10 0.801E-11 0.451E-10 0.581E-12 0.322E-12 0.114E-12 0.355E-14 -.213E-13 -.320E-13 0.669E-11 -.218E-10 0.437E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25136 0.00000 3.94397 -0.029048 -0.000000 -0.012430 5.48755 0.00000 5.44870 0.029048 -0.000000 0.012430 2.88885 0.00000 8.83901 -0.003120 -0.000000 -0.031488 15.85006 0.00000 0.55366 0.003120 -0.000000 0.031488 22.69456 5.09170 7.91933 -0.006074 -0.025735 -0.012757 15.68836 5.09170 1.27018 0.006074 -0.025735 0.012757 5.86636 3.13372 1.37176 0.006074 0.025735 0.012757 12.87255 3.13372 8.02090 -0.006074 0.025735 -0.012757 9.36945 0.00000 4.69633 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45845 4.11271 4.74712 -0.000000 -0.000000 0.000000 14.28046 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6.63180 -0.058885 0.009456 -0.048221 6.22239 5.02922 6.73338 -0.058885 -0.009456 -0.048221 12.51651 5.02922 2.65929 0.058885 -0.009456 0.048221 12.93776 0.00000 7.60296 0.064308 -0.000000 -0.004900 5.80115 0.00000 1.78971 -0.064308 -0.000000 0.004900 12.01813 0.00000 8.91562 -0.005616 -0.000000 0.058348 6.72077 0.00000 0.47704 0.005616 -0.000000 -0.058348 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5789609057 eV energy without entropy= -688.5789609057 energy(sigma->0) = -688.57896091 d Force = 0.6544084E-02[ 0.554E-02, 0.755E-02] d Energy = 0.6965048E-02-0.421E-03 d Force =-0.7698864E+00[-0.770E+00,-0.769E+00] d Ewald =-0.4677264E+00-0.302E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006965 1 .order -0.006887 -0.007896 -0.005878 (g-gl).g = 0.584E-01 g.g = 0.571E-01 gl.gl = 0.340E-01 g(Force) = 0.558E-01 g(Stress)= 0.133E-02 ortho = 0.843E-04 gamma = 1.71815 trial = 0.13794 opt step = 0.38230 (harmonic = 0.53983) maximal distance =0.02965972 next E = -688.584602 (d E = -0.01261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4283848E-02 (-0.5593859E+00) number of electron 560.0000015 magnetization augmentation part 35.1889320 magnetization free energy = -0.676316974688E+03 energy without entropy= -0.676316974688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1218357E-01 (-0.1389069E-01) number of electron 560.0000015 magnetization augmentation part 35.1836503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 0.8685 free energy = -0.676329158255E+03 energy without entropy= -0.676329158255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7847803E-03 (-0.2364445E-03) number of electron 560.0000015 magnetization augmentation part 35.1836447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 1.0607 1.6535 free energy = -0.676328373475E+03 energy without entropy= -0.676328373475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1601245E-03 (-0.2305806E-03) number of electron 560.0000015 magnetization augmentation part 35.1849136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.0083 0.9929 0.9929 free energy = -0.676328213351E+03 energy without entropy= -0.676328213351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.8082861E-07 (-0.3644238E-04) number of electron 560.0000015 magnetization augmentation part 35.1848534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.4259 1.0790 1.0790 0.8053 free energy = -0.676328213431E+03 energy without entropy= -0.676328213431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.8185612E-05 (-0.6760331E-05) number of electron 560.0000015 magnetization augmentation part 35.1848534 magnetization free energy = -0.676328221617E+03 energy without entropy= -0.676328221617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5938 2 -35.5938 3 -35.2905 4 -35.2905 5 -35.1392 6 -35.1392 7 -35.1392 8 -35.1392 9 -39.3717 10 -39.9115 11 -39.1178 12 -39.1178 13 -39.0383 14 -39.0383 15 -39.0383 16 -39.0383 17 -95.0527 18 -95.0527 19 -95.0527 20 -95.0527 21 -94.9229 22 -94.9229 23 -94.9229 24 -94.9229 25 -94.0086 26 -94.0086 27 -93.6337 28 -93.6337 29 -93.3612 30 -93.3612 31 -93.3612 32 -93.3612 33 -74.4446 34 -74.4446 35 -74.4446 36 -74.4446 37 -74.5140 38 -74.5140 39 -74.5140 40 -74.5140 41 -74.5591 42 -74.5591 43 -74.5591 44 -74.5591 45 -74.6684 46 -74.6684 47 -74.6684 48 -74.6684 49 -74.6206 50 -74.6206 51 -74.6206 52 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6.73159 -0.051045 -0.008456 -0.041499 12.52232 5.02734 2.65743 0.051045 -0.008456 0.041499 12.94559 0.00000 7.60258 0.012894 -0.000000 0.014953 5.80137 0.00000 1.78645 -0.012894 -0.000000 -0.014953 12.02233 0.00000 8.91474 -0.004046 -0.000000 0.018353 6.72464 0.00000 0.47428 0.004046 -0.000000 -0.018353 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5863809815 eV energy without entropy= -688.5863809815 energy(sigma->0) = -688.58638098 d Force = 0.6658790E-02[ 0.350E-02, 0.982E-02] d Energy = 0.7420076E-02-0.761E-03 d Force =-0.1369299E+01[-0.137E+01,-0.137E+01] d Ewald =-0.8311106E+00-0.538E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4980355E-01 (-0.2235536E+01) number of electron 560.0000008 magnetization augmentation part 35.1845347 magnetization free energy = -0.676278409880E+03 energy without entropy= -0.676278409880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4864562E-01 (-0.5539421E-01) number of electron 560.0000008 magnetization augmentation part 35.1741308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 0.8685 free energy = -0.676327055505E+03 energy without entropy= -0.676327055505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3090916E-02 (-0.9554617E-03) number of electron 560.0000008 magnetization augmentation part 35.1728435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 1.0623 1.6452 free energy = -0.676323964589E+03 energy without entropy= -0.676323964589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6738132E-03 (-0.9143038E-03) number of electron 560.0000008 magnetization augmentation part 35.1748586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 2.0018 0.9916 0.9916 free energy = -0.676323290776E+03 energy without entropy= -0.676323290776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.1752756E-05 (-0.1449195E-03) number of electron 560.0000008 magnetization augmentation part 35.1748050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.4240 1.0773 1.0773 0.8035 free energy = -0.676323292528E+03 energy without entropy= -0.676323292528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3450053E-04 (-0.2717712E-04) number of electron 560.0000008 magnetization augmentation part 35.1745140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.4478 0.9703 0.9703 1.1200 1.1200 free energy = -0.676323327029E+03 energy without entropy= -0.676323327029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1045506E-04 (-0.2949130E-05) number of electron 560.0000008 magnetization augmentation part 35.1746483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.5685 1.8136 1.0163 1.0163 1.0960 0.7779 free energy = -0.676323316574E+03 energy without entropy= -0.676323316574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.8391653E-06 (-0.1390820E-05) number of electron 560.0000008 magnetization augmentation part 35.1746483 magnetization free energy = -0.676323315735E+03 energy without entropy= -0.676323315735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5992 2 -35.5992 3 -35.2792 4 -35.2792 5 -35.1311 6 -35.1311 7 -35.1311 8 -35.1311 9 -39.3731 10 -39.9121 11 -39.1221 12 -39.1221 13 -39.0525 14 -39.0525 15 -39.0525 16 -39.0525 17 -95.0569 18 -95.0569 19 -95.0569 20 -95.0569 21 -94.9260 22 -94.9260 23 -94.9260 24 -94.9260 25 -94.0162 26 -94.0162 27 -93.6390 28 -93.6390 29 -93.3537 30 -93.3537 31 -93.3537 32 -93.3537 33 -74.4651 34 -74.4651 35 -74.4651 36 -74.4651 37 -74.5343 38 -74.5343 39 -74.5343 40 -74.5343 41 -74.5697 42 -74.5697 43 -74.5697 44 -74.5697 45 -74.6682 46 -74.6682 47 -74.6682 48 -74.6682 49 -74.6137 50 -74.6137 51 -74.6137 52 -74.6137 53 -74.5841 54 -74.5841 55 -74.5841 56 -74.5841 57 -74.6069 58 -74.6069 59 -74.6069 60 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-0.006419 -0.028014 12.53394 5.02359 2.65371 0.035564 -0.006419 0.028014 12.96126 0.00000 7.60181 -0.089099 -0.000000 0.053804 5.80183 0.00000 1.77993 0.089099 -0.000000 -0.053804 12.03073 0.00000 8.91298 -0.000420 -0.000000 -0.061445 6.73236 0.00000 0.46876 0.000420 -0.000000 0.061445 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5823398181 eV energy without entropy= -688.5823398181 energy(sigma->0) = -688.58233982 d Force =-0.5292778E-02[-0.176E-01, 0.701E-02] d Energy =-0.4041163E-02-0.125E-02 d Force =-0.2765677E+01[-0.278E+01,-0.275E+01] d Ewald =-0.1677139E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1421896E-01 (-0.1002948E+01) number of electron 560.0000011 magnetization augmentation part 35.1790207 magnetization free energy = -0.676309097619E+03 energy without entropy= -0.676309097619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2200468E-01 (-0.2522938E-01) number of electron 560.0000011 magnetization augmentation part 35.1862256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8629 0.8629 free energy = -0.676331102303E+03 energy without entropy= -0.676331102303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1458604E-02 (-0.4334609E-03) number of electron 560.0000011 magnetization augmentation part 35.1842083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 1.0621 1.6342 free energy = -0.676329643699E+03 energy without entropy= -0.676329643699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2801556E-03 (-0.4242556E-03) number of electron 560.0000011 magnetization augmentation part 35.1816696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 1.9929 0.9930 0.9930 free energy = -0.676329363543E+03 energy without entropy= -0.676329363543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.3601461E-05 (-0.6529975E-04) number of electron 560.0000011 magnetization augmentation part 35.1818466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.4261 1.0767 1.0767 0.8081 free energy = -0.676329367144E+03 energy without entropy= -0.676329367144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1901682E-04 (-0.1233620E-04) number of electron 560.0000011 magnetization augmentation part 35.1818113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.4404 0.9779 0.9779 1.1147 1.1147 free energy = -0.676329386161E+03 energy without entropy= -0.676329386161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3654459E-05 (-0.1260413E-05) number of electron 560.0000011 magnetization augmentation part 35.1818113 magnetization free energy = -0.676329382507E+03 energy without entropy= -0.676329382507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5959 2 -35.5959 3 -35.2860 4 -35.2860 5 -35.1352 6 -35.1352 7 -35.1352 8 -35.1352 9 -39.3731 10 -39.9123 11 -39.1190 12 -39.1190 13 -39.0443 14 -39.0443 15 -39.0443 16 -39.0443 17 -95.0550 18 -95.0550 19 -95.0550 20 -95.0550 21 -94.9240 22 -94.9240 23 -94.9240 24 -94.9240 25 -94.0104 26 -94.0104 27 -93.6357 28 -93.6357 29 -93.3579 30 -93.3579 31 -93.3579 32 -93.3579 33 -74.4516 34 -74.4516 35 -74.4516 36 -74.4516 37 -74.5214 38 -74.5214 39 -74.5214 40 -74.5214 41 -74.5632 42 -74.5632 43 -74.5632 44 -74.5632 45 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3.19442 6.62617 -0.046318 0.007779 -0.037022 6.22613 5.02610 6.73042 -0.046318 -0.007779 -0.037022 12.52615 5.02610 2.65621 0.046318 -0.007779 0.037022 12.95076 0.00000 7.60232 -0.021298 0.000000 0.028229 5.80152 0.00000 1.78430 0.021298 0.000000 -0.028229 12.02510 0.00000 8.91416 -0.002842 0.000000 -0.008082 6.72718 0.00000 0.47246 0.002842 0.000000 0.008082 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5878330404 eV energy without entropy= -688.5878330404 energy(sigma->0) = -688.58783304 d Force = 0.6114842E-02[ 0.421E-03, 0.118E-01] d Energy = 0.5493222E-02 0.622E-03 d Force = 0.1835289E+01[ 0.183E+01, 0.184E+01] d Ewald = 0.1115513E+01 0.720E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1913306E-02 (-0.1296612E+00) number of electron 560.0000010 magnetization augmentation part 35.1814467 magnetization free energy = -0.676331299468E+03 energy without entropy= -0.676331299468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2609590E-02 (-0.3163237E-02) number of electron 560.0000010 magnetization augmentation part 35.1828311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 0.9055 free energy = -0.676333909058E+03 energy without entropy= -0.676333909058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2156182E-03 (-0.6622315E-04) number of electron 560.0000010 magnetization augmentation part 35.1827966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 1.0555 1.8783 free energy = -0.676333693440E+03 energy without entropy= -0.676333693440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.5295657E-04 (-0.4853353E-04) number of electron 560.0000010 magnetization augmentation part 35.1825690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 2.2058 0.9919 0.9919 free energy = -0.676333640483E+03 energy without entropy= -0.676333640483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6245536E-06 (-0.7939620E-05) number of electron 560.0000010 magnetization augmentation part 35.1825690 magnetization free energy = -0.676333641108E+03 energy without entropy= -0.676333641108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5948 2 -35.5948 3 -35.2841 4 -35.2841 5 -35.1338 6 -35.1338 7 -35.1338 8 -35.1338 9 -39.3686 10 -39.9190 11 -39.1197 12 -39.1197 13 -39.0447 14 -39.0447 15 -39.0447 16 -39.0447 17 -95.0597 18 -95.0598 19 -95.0597 20 -95.0598 21 -94.9233 22 -94.9233 23 -94.9233 24 -94.9233 25 -94.0061 26 -94.0061 27 -93.6363 28 -93.6363 29 -93.3550 30 -93.3550 31 -93.3550 32 -93.3550 33 -74.4497 34 -74.4497 35 -74.4497 36 -74.4497 37 -74.5268 38 -74.5268 39 -74.5268 40 -74.5268 41 -74.5712 42 -74.5712 43 -74.5712 44 -74.5712 45 -74.6723 46 -74.6723 47 -74.6723 48 -74.6723 49 -74.6216 50 -74.6216 51 -74.6216 52 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XC(G=0): -8.4695 alpha+bet : -7.6051 Fermi energy: -0.3102044939 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3085 2.00000 2 -28.3085 2.00000 3 -28.0143 2.00000 4 -28.0142 2.00000 5 -27.8619 2.00000 6 -27.8619 2.00000 7 -27.8547 2.00000 8 -27.8546 2.00000 9 -23.4866 2.00000 10 -23.4782 2.00000 11 -23.4212 2.00000 12 -23.4191 2.00000 13 -23.3092 2.00000 14 -23.3025 2.00000 15 -23.2521 2.00000 16 -23.2466 2.00000 17 -20.6095 2.00000 18 -20.6006 2.00000 19 -20.3562 2.00000 20 -20.3403 2.00000 21 -19.9638 2.00000 22 -19.9523 2.00000 23 -19.9490 2.00000 24 -19.9384 2.00000 25 -19.8857 2.00000 26 -19.8835 2.00000 27 -19.8777 2.00000 28 -19.8612 2.00000 29 -19.8127 2.00000 30 -19.8118 2.00000 31 -19.7454 2.00000 32 -19.7439 2.00000 33 -19.7129 2.00000 34 -19.7103 2.00000 35 -19.6821 2.00000 36 -19.6810 2.00000 37 -19.5567 2.00000 38 -19.5505 2.00000 39 -19.3312 2.00000 40 -19.3035 2.00000 41 -19.2706 2.00000 42 -19.2671 2.00000 43 -19.2369 2.00000 44 -19.2311 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0.204E-03 ----------------------------------------------------------------------------------------------- 0.890E-12 -.189E-09 0.108E-09 -.215E-12 -.480E-12 0.426E-12 0.355E-14 0.124E-13 0.888E-14 0.161E-11 0.343E-10 -.302E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25537 0.00000 3.93506 -0.020409 0.000000 -0.009233 5.50143 0.00000 5.44878 0.020409 0.000000 0.009233 2.88310 0.00000 8.83011 0.002437 0.000000 -0.034892 15.87370 0.00000 0.55373 -0.002437 0.000000 0.034892 22.72066 5.08602 7.90486 -0.004656 -0.023022 -0.006894 15.70246 5.08602 1.26891 0.004656 -0.023022 0.006894 5.86930 3.13278 1.37395 0.004656 0.023022 0.006894 12.88750 3.13278 8.00990 -0.004656 0.023022 -0.006894 9.37840 0.00000 4.69192 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46182 4.10940 4.74444 0.000000 0.000000 -0.000000 14.29498 4.10940 4.63940 0.000000 0.000000 -0.000000 19.43868 4.07596 2.18401 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1.17363 -0.027128 -0.001262 0.001234 20.23627 3.79703 8.57156 -0.049916 0.020463 -0.006105 18.18686 3.79703 0.60221 0.049916 0.020463 0.006105 8.35369 4.42177 0.70725 0.049916 -0.020463 0.006105 10.40310 4.42177 8.67660 -0.049916 -0.020463 -0.006105 20.67541 4.38642 3.80570 -0.005136 -0.017434 0.018025 17.74772 4.38642 5.36807 0.005136 -0.017434 -0.018025 7.91456 3.83238 5.47311 0.005136 0.017434 -0.018025 10.84224 3.83238 3.91073 -0.005136 0.017434 0.018025 20.56541 5.14078 6.11189 -0.027135 0.002046 -0.026756 17.85772 5.14078 3.06189 0.027135 0.002046 0.026756 8.02455 3.07802 3.16692 0.027135 -0.002046 0.026756 10.73225 3.07802 6.21692 -0.027135 -0.002046 -0.026756 20.66319 6.77904 4.29880 -0.037461 0.082012 -0.056291 17.75994 6.77904 4.87497 0.037461 0.082012 0.056291 7.92677 1.43976 4.98000 0.037461 -0.082012 0.056291 10.83003 1.43976 4.40384 -0.037461 -0.082012 -0.056291 20.17546 1.41456 9.10117 0.009646 0.010145 -0.001800 18.24767 1.41456 0.07260 -0.009646 0.010145 0.001800 8.41450 6.80424 0.17763 -0.009646 -0.010145 0.001800 10.34229 6.80424 9.20621 0.009646 -0.010145 -0.001800 21.08562 3.08820 1.29804 -0.011611 -0.082500 0.016441 17.33750 3.08820 7.87574 0.011611 -0.082500 -0.016441 7.50434 5.13060 7.98077 0.011611 0.082500 -0.016441 11.25246 5.13060 1.40307 -0.011611 0.082500 0.016441 22.59342 5.47575 4.83299 0.045072 -0.012525 -0.031069 15.82971 5.47575 4.34078 -0.045072 -0.012525 0.031069 5.99654 2.74306 4.44582 -0.045072 0.012525 0.031069 12.76025 2.74306 4.93803 0.045072 0.012525 -0.031069 3.41139 2.71203 0.14967 -0.036527 -0.029737 0.015299 15.34541 2.71203 9.23418 0.036527 -0.029737 -0.015299 25.17857 5.50678 9.12914 0.036527 0.029737 -0.015299 13.24455 5.50678 0.04463 -0.036527 0.029737 0.015299 0.78537 0.00000 2.23302 -0.018588 0.000000 0.082444 17.97143 0.00000 7.15083 0.018588 0.000000 -0.082444 9.72444 0.00000 6.74929 0.033453 0.000000 0.046957 9.03235 0.00000 2.63456 -0.033453 0.000000 -0.046957 3.59118 2.87507 6.21542 0.013291 0.010238 -0.018747 15.16562 2.87507 3.16842 -0.013291 0.010238 0.018747 24.99878 5.34373 3.06338 -0.013291 -0.010238 0.018747 13.42435 5.34373 6.11039 0.013291 -0.010238 -0.018747 20.04760 5.91213 1.42457 0.013662 0.003900 0.004577 18.37553 5.91213 7.74920 -0.013662 0.003900 -0.004577 8.54236 2.30667 7.85424 -0.013662 -0.003900 -0.004577 10.21443 2.30667 1.52961 0.013662 -0.003900 0.004577 19.41872 2.20611 6.20375 -0.020583 -0.001353 0.009945 19.00440 2.20611 2.97002 0.020583 -0.001353 -0.009945 9.17124 6.01269 3.07506 0.020583 0.001353 -0.009945 9.58556 6.01269 6.30878 -0.020583 0.001353 0.009945 3.51692 3.00245 3.28343 0.011134 -0.021815 -0.019943 15.23988 3.00245 6.10042 -0.011134 -0.021815 0.019943 25.07304 5.21635 5.99538 -0.011134 0.021815 0.019943 13.35008 5.21635 3.17839 0.011134 0.021815 -0.019943 12.01644 0.00000 7.93078 0.024657 0.000000 0.018816 6.74036 0.00000 1.45306 -0.024657 0.000000 -0.018816 1.77646 0.00000 2.16999 0.020893 0.000000 -0.094063 16.98034 0.00000 7.21385 -0.020893 0.000000 0.094063 0.64894 0.00000 3.20542 -0.001849 0.000000 -0.080556 18.10785 0.00000 6.17842 0.001849 0.000000 0.080556 10.66227 0.00000 7.13231 -0.028272 0.000000 -0.022097 8.09452 0.00000 2.25153 0.028272 0.000000 0.022097 9.15889 0.00000 7.54191 0.005636 0.000000 -0.016675 9.59791 0.00000 1.84194 -0.005636 0.000000 0.016675 4.22464 2.50815 6.90461 -0.016386 -0.034408 0.009674 14.53216 2.50815 2.47923 0.016386 -0.034408 -0.009674 24.36532 5.71065 2.37419 0.016386 0.034408 -0.009674 14.05780 5.71065 6.79958 -0.016386 0.034408 0.009674 2.98131 2.14116 5.97645 0.054117 -0.022828 0.001966 15.77549 2.14116 3.40739 -0.054117 -0.022828 -0.001966 25.60865 6.07764 3.30236 -0.054117 0.022828 -0.001966 12.81447 6.07764 5.87142 0.054117 0.022828 0.001966 21.01216 5.99327 1.20172 0.008727 -0.015718 0.021577 17.41097 5.99327 7.97205 -0.008727 -0.015718 -0.021577 7.57780 2.22553 8.07708 -0.008727 0.015718 -0.021577 11.17899 2.22553 1.30676 0.008727 0.015718 0.021577 19.91742 6.47566 2.21672 0.053325 -0.031937 -0.005537 18.50570 6.47566 6.95705 -0.053325 -0.031937 0.005537 8.67254 1.74314 7.06208 -0.053325 0.031937 0.005537 10.08426 1.74314 2.32176 0.053325 0.031937 -0.005537 20.21573 1.77705 5.82590 0.022920 0.033177 -0.001550 18.20739 1.77705 3.34787 -0.022920 0.033177 0.001550 8.37423 6.44175 3.45290 -0.022920 -0.033177 0.001550 10.38257 6.44175 5.93094 0.022920 -0.033177 -0.001550 19.07795 1.57530 6.87265 -0.011835 -0.007859 -0.040436 19.34517 1.57530 2.30112 0.011835 -0.007859 0.040436 9.51201 6.64350 2.40616 0.011835 0.007859 0.040436 9.24479 6.64350 6.97769 -0.011835 0.007859 -0.040436 3.66000 2.03056 3.17528 -0.014996 0.058877 -0.008537 15.09680 2.03056 6.20856 0.014996 0.058877 0.008537 24.92997 6.18824 6.10352 0.014996 -0.058877 0.008537 13.49316 6.18824 3.07025 -0.014996 -0.058877 -0.008537 22.36304 3.19386 2.55035 0.009835 0.011492 0.012671 16.06009 3.19386 6.62342 -0.009835 0.011492 -0.012671 6.22692 5.02494 6.72846 -0.009835 -0.011492 -0.012671 12.52987 5.02494 2.65539 0.009835 -0.011492 0.012671 12.95470 0.00000 7.60157 -0.031744 0.000000 0.034105 5.80210 0.00000 1.78227 0.031744 0.000000 -0.034105 12.02750 0.00000 8.91266 -0.000586 0.000000 -0.003068 6.72930 0.00000 0.47118 0.000586 0.000000 0.003068 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5934503916 eV energy without entropy= -688.5934503916 energy(sigma->0) = -688.59345039 d Force = 0.5288507E-02[ 0.403E-02, 0.655E-02] d Energy = 0.5617351E-02-0.329E-03 d Force = 0.5884113E+00[ 0.587E+00, 0.589E+00] d Ewald = 0.1740522E+01-0.115E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005617 1 .order -0.005651 -0.006995 -0.004307 (g-gl).g = 0.295E-01 g.g = 0.314E-01 gl.gl = 0.571E-01 g(Force) = 0.306E-01 g(Stress)= 0.838E-03 ortho = 0.103E-02 gamma = 0.51743 trial = 0.21902 opt step = 0.57007 (harmonic = 0.57007) maximal distance =0.02314906 next E = -688.596936 (d E = -0.00910) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4905518E-02 (-0.3336019E+00) number of electron 560.0000008 magnetization augmentation part 35.1821487 magnetization free energy = -0.676328734965E+03 energy without entropy= -0.676328734965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6789413E-02 (-0.8182697E-02) number of electron 560.0000008 magnetization augmentation part 35.1844841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 0.9048 free energy = -0.676335524378E+03 energy without entropy= -0.676335524378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5451730E-03 (-0.1693260E-03) number of electron 560.0000008 magnetization augmentation part 35.1843388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 1.0538 1.8824 free energy = -0.676334979205E+03 energy without entropy= -0.676334979205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1341415E-03 (-0.1245929E-03) number of electron 560.0000008 magnetization augmentation part 35.1838936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 2.2138 0.9937 0.9937 free energy = -0.676334845063E+03 energy without entropy= -0.676334845063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8936477E-06 (-0.2092485E-04) number of electron 560.0000008 magnetization augmentation part 35.1841524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.5001 1.0861 1.0861 0.8003 free energy = -0.676334845957E+03 energy without entropy= -0.676334845957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1797685E-05 (-0.3784418E-05) number of electron 560.0000008 magnetization augmentation part 35.1841524 magnetization free energy = -0.676334847754E+03 energy without entropy= -0.676334847754E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5935 2 -35.5935 3 -35.2801 4 -35.2801 5 -35.1301 6 -35.1301 7 -35.1301 8 -35.1301 9 -39.3628 10 -39.9311 11 -39.1211 12 -39.1211 13 -39.0470 14 -39.0470 15 -39.0470 16 -39.0470 17 -95.0683 18 -95.0683 19 -95.0683 20 -95.0683 21 -94.9225 22 -94.9225 23 -94.9225 24 -94.9225 25 -93.9987 26 -93.9987 27 -93.6374 28 -93.6374 29 -93.3496 30 -93.3496 31 -93.3496 32 -93.3496 33 -74.4478 34 -74.4478 35 -74.4478 36 -74.4478 37 -74.5378 38 -74.5378 39 -74.5378 40 -74.5378 41 -74.5845 42 -74.5845 43 -74.5845 44 -74.5845 45 -74.6778 46 -74.6778 47 -74.6778 48 -74.6778 49 -74.6261 50 -74.6261 51 -74.6261 52 -74.6261 53 -74.5791 54 -74.5791 55 -74.5791 56 -74.5791 57 -74.6069 58 -74.6069 59 -74.6069 60 -74.6069 61 -74.2202 62 -74.2202 63 -74.2202 64 -74.2202 65 -75.8813 66 -75.8813 67 -75.4427 68 -75.4427 69 -75.2792 70 -75.2792 71 -75.2792 72 -75.2792 73 -74.9354 74 -74.9354 75 -74.9354 76 -74.9354 77 -75.2283 78 -75.2283 79 -75.2283 80 -75.2283 81 -75.0797 82 -75.0797 83 -75.0797 84 -75.0797 85 -75.2638 86 -75.2638 87 -39.1066 88 -39.1066 89 -39.6797 90 -39.6797 91 -38.2607 92 -38.2607 93 -39.6071 94 -39.6071 95 -38.3776 96 -38.3776 97 -38.3776 98 -38.3776 99 -38.9635 100 -38.9635 101 -38.9635 102 -38.9635 103 -38.2379 104 -38.2379 105 -38.2379 106 -38.2379 107 -38.7816 108 -38.7815 109 -38.7816 110 -38.7815 111 -38.8405 112 -38.8406 113 -38.8405 114 -38.8406 115 -38.9520 116 -38.9521 117 -38.9520 118 -38.9521 119 -38.6637 120 -38.6637 121 -38.6637 122 -38.6637 123 -38.3506 124 -38.3506 125 -38.3506 126 -38.3506 127 -38.6949 128 -38.6949 129 -38.9023 130 -38.9023 E-fermi : -0.3177 XC(G=0): -8.4699 alpha+bet : -7.6058 Fermi energy: -0.3177334666 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-0.000000 0.043950 5.80302 0.00000 1.77902 0.049135 -0.000000 -0.043950 12.03135 0.00000 8.91026 0.003067 -0.000000 0.004494 6.73269 0.00000 0.46913 -0.003067 -0.000000 -0.004494 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5968319447 eV energy without entropy= -688.5968319447 energy(sigma->0) = -688.59683194 d Force = 0.3166777E-02[-0.121E-03, 0.645E-02] d Energy = 0.3381553E-02-0.215E-03 d Force = 0.9374951E+00[ 0.935E+00, 0.940E+00] d Ewald = 0.2783192E+01-0.185E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2973811E-03 (-0.1783574E+00) number of electron 560.0000009 magnetization augmentation part 35.1797402 magnetization free energy = -0.676335143338E+03 energy without entropy= -0.676335143338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3520880E-02 (-0.4175686E-02) number of electron 560.0000009 magnetization augmentation part 35.1840981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 0.9458 free energy = -0.676338664217E+03 energy without entropy= -0.676338664217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2593924E-03 (-0.8377985E-04) number of electron 560.0000009 magnetization augmentation part 35.1850686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0400 1.8655 free energy = -0.676338404825E+03 energy without entropy= -0.676338404825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.6551025E-04 (-0.5617343E-04) number of electron 560.0000009 magnetization augmentation part 35.1847558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.1921 0.9615 0.9615 free energy = -0.676338339315E+03 energy without entropy= -0.676338339315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1696790E-05 (-0.9204445E-05) number of electron 560.0000009 magnetization augmentation part 35.1847558 magnetization free energy = -0.676338341012E+03 energy without entropy= -0.676338341012E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5974 2 -35.5974 3 -35.2808 4 -35.2808 5 -35.1311 6 -35.1311 7 -35.1311 8 -35.1311 9 -39.3619 10 -39.9299 11 -39.1239 12 -39.1239 13 -39.0412 14 -39.0412 15 -39.0412 16 -39.0412 17 -95.0708 18 -95.0708 19 -95.0708 20 -95.0708 21 -94.9204 22 -94.9204 23 -94.9204 24 -94.9204 25 -93.9954 26 -93.9954 27 -93.6342 28 -93.6342 29 -93.3518 30 -93.3518 31 -93.3518 32 -93.3518 33 -74.4412 34 -74.4412 35 -74.4412 36 -74.4412 37 -74.5276 38 -74.5276 39 -74.5276 40 -74.5276 41 -74.5754 42 -74.5754 43 -74.5754 44 -74.5754 45 -74.6869 46 -74.6869 47 -74.6869 48 -74.6869 49 -74.6227 50 -74.6227 51 -74.6227 52 -74.6227 53 -74.5706 54 -74.5706 55 -74.5706 56 -74.5706 57 -74.6222 58 -74.6222 59 -74.6222 60 -74.6222 61 -74.2310 62 -74.2310 63 -74.2310 64 -74.2310 65 -75.8682 66 -75.8682 67 -75.4410 68 -75.4410 69 -75.2796 70 -75.2796 71 -75.2796 72 -75.2796 73 -74.9358 74 -74.9358 75 -74.9358 76 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0.001980 6.73476 0.00000 0.46789 -0.005419 -0.000000 -0.001980 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6026695901 eV energy without entropy= -688.6026695901 energy(sigma->0) = -688.60266959 d Force = 0.5679881E-02[ 0.420E-02, 0.716E-02] d Energy = 0.5837645E-02-0.158E-03 d Force = 0.1208622E+00[ 0.126E+00, 0.116E+00] d Ewald = 0.2010649E+01-0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005838 1 .order -0.005837 -0.007221 -0.004454 (g-gl).g = 0.260E-01 g.g = 0.253E-01 gl.gl = 0.314E-01 g(Force) = 0.250E-01 g(Stress)= 0.275E-03 ortho =-0.416E-03 gamma = 0.82863 trial = 0.28923 opt step = 0.75468 (harmonic = 0.75468) maximal distance =0.02474724 next E = -688.606253 (d E = -0.00942) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8611470E-02 (-0.4612313E+00) number of electron 560.0000012 magnetization augmentation part 35.1777248 magnetization free energy = -0.676329727845E+03 energy without entropy= -0.676329727845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9086628E-02 (-0.1079908E-01) number of electron 560.0000011 magnetization augmentation part 35.1847414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 0.9481 free energy = -0.676338814473E+03 energy without entropy= -0.676338814473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6843914E-03 (-0.2164000E-03) number of electron 560.0000011 magnetization augmentation part 35.1860467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 1.0387 1.8685 free energy = -0.676338130082E+03 energy without entropy= -0.676338130082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1738410E-03 (-0.1448618E-03) number of electron 560.0000011 magnetization augmentation part 35.1854305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 2.2010 0.9658 0.9658 free energy = -0.676337956241E+03 energy without entropy= -0.676337956241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2118613E-05 (-0.2396644E-04) number of electron 560.0000011 magnetization augmentation part 35.1849779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 2.3609 1.1106 1.1106 0.7690 free energy = -0.676337958360E+03 energy without entropy= -0.676337958360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1653672E-05 (-0.6373503E-05) number of electron 560.0000011 magnetization augmentation part 35.1849779 magnetization free energy = -0.676337960013E+03 energy without entropy= -0.676337960013E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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-0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6060521251 eV energy without entropy= -688.6060521251 energy(sigma->0) = -688.60605213 d Force = 0.2790395E-02[-0.118E-02, 0.676E-02] d Energy = 0.3382535E-02-0.592E-03 d Force = 0.2130063E+00[ 0.225E+00, 0.201E+00] d Ewald = 0.3260970E+01-0.305E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5117039E-03 (-0.1351876E+00) number of electron 560.0000014 magnetization augmentation part 35.1779051 magnetization free energy = -0.676338470063E+03 energy without entropy= -0.676338470063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2636141E-02 (-0.3200187E-02) number of electron 560.0000014 magnetization augmentation part 35.1815143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.676341106204E+03 energy without entropy= -0.676341106204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2359920E-03 (-0.6789809E-04) number of electron 560.0000014 magnetization augmentation part 35.1837560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 1.0459 1.8481 free energy = -0.676340870212E+03 energy without entropy= -0.676340870212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4793131E-04 (-0.4024584E-04) number of electron 560.0000014 magnetization augmentation part 35.1836756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.1942 1.0274 1.0274 free energy = -0.676340822281E+03 energy without entropy= -0.676340822281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4141453E-05 (-0.6508381E-05) number of electron 560.0000014 magnetization augmentation part 35.1836756 magnetization free energy = -0.676340826423E+03 energy without entropy= -0.676340826423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6055 2 -35.6055 3 -35.2819 4 -35.2819 5 -35.1331 6 -35.1331 7 -35.1331 8 -35.1331 9 -39.3542 10 -39.9236 11 -39.1239 12 -39.1239 13 -39.0343 14 -39.0343 15 -39.0343 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6.64203 2.40497 -0.002638 0.042334 0.045697 9.27122 6.64203 6.96646 0.002638 0.042334 -0.045697 3.66149 2.02622 3.16812 0.000065 -0.033581 -0.016006 15.11980 2.02622 6.20331 -0.000065 -0.033581 0.016006 24.96738 6.18087 6.09526 -0.000065 0.033581 0.016006 13.50908 6.18087 3.06006 0.000065 0.033581 -0.016006 22.39473 3.19083 2.54325 0.013027 0.003823 0.012626 16.08173 3.19083 6.61207 -0.013027 0.003823 -0.012626 6.23414 5.01626 6.72012 -0.013027 -0.003823 -0.012626 12.54715 5.01626 2.65131 0.013027 -0.003823 0.012626 12.97413 0.00000 7.60163 0.037629 -0.000000 0.018495 5.80716 0.00000 1.76980 -0.037629 -0.000000 -0.018495 12.04111 0.00000 8.90650 0.007044 -0.000000 0.007391 6.74018 0.00000 0.46493 -0.007044 -0.000000 -0.007391 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6111289968 eV energy without entropy= -688.6111289968 energy(sigma->0) = -688.61112900 d Force = 0.4599234E-02[ 0.370E-02, 0.550E-02] d Energy = 0.5076872E-02-0.478E-03 d Force =-0.1265946E+01[-0.126E+01,-0.127E+01] d Ewald = 0.7040356E+00-0.197E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005077 1 .order -0.005080 -0.006063 -0.004096 (g-gl).g = 0.369E-01 g.g = 0.367E-01 gl.gl = 0.253E-01 g(Force) = 0.360E-01 g(Stress)= 0.660E-03 ortho =-0.712E-03 gamma = 1.45665 trial = 0.17017 opt step = 0.52452 (harmonic = 0.52452) maximal distance =0.02523610 next E = -688.615396 (d E = -0.00934) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1059984E-01 (-0.5853730E+00) number of electron 560.0000022 magnetization augmentation part 35.1693131 magnetization free energy = -0.676330222444E+03 energy without entropy= -0.676330222444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1136446E-01 (-0.1385257E-01) number of electron 560.0000022 magnetization augmentation part 35.1769526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.676341586900E+03 energy without entropy= -0.676341586900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1049320E-02 (-0.2936589E-03) number of electron 560.0000022 magnetization augmentation part 35.1812208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 1.0443 1.8475 free energy = -0.676340537581E+03 energy without entropy= -0.676340537581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2258812E-03 (-0.1763984E-03) number of electron 560.0000022 magnetization augmentation part 35.1809883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 2.1964 1.0274 1.0274 free energy = -0.676340311700E+03 energy without entropy= -0.676340311700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1279782E-04 (-0.2947826E-04) number of electron 560.0000022 magnetization augmentation part 35.1801201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 2.3633 1.1038 1.1038 0.8411 free energy = -0.676340324497E+03 energy without entropy= -0.676340324497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3968402E-05 (-0.3976333E-05) number of electron 560.0000022 magnetization augmentation part 35.1801201 magnetization free energy = -0.676340328466E+03 energy without entropy= -0.676340328466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6021 2 -35.6021 3 -35.2781 4 -35.2781 5 -35.1291 6 -35.1291 7 -35.1291 8 -35.1291 9 -39.3409 10 -39.9191 11 -39.1098 12 -39.1098 13 -39.0455 14 -39.0455 15 -39.0455 16 -39.0455 17 -95.0708 18 -95.0708 19 -95.0708 20 -95.0708 21 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: 53.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1115.74574 1115.74574 1115.74574 Ewald -5119.99578 -7860.04782 -7544.79282 -0.00000 0.00000 375.41444 Hartree 5954.27639 4096.94296 4344.30728 0.00002 0.00001 351.25471 E(xc) -2506.75893 -2511.83479 -2510.53656 0.00010 0.00002 0.58021 Local -9043.82486 -4637.85590 -5122.62419 0.00118 -0.00004 -750.45274 n-local -685.98025 -694.58778 -693.38938 0.00194 -0.00058 -2.05710 augment 156.50371 167.92205 162.22964 -0.00092 0.00008 2.53465 Kinetic 10139.08332 10332.74089 10258.73972 0.06869 0.00378 23.13986 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.45880 -9.72643 -9.11332 0.00000 -0.00000 -0.29683 ------------------------------------------------------------------------------------- Total -0.40945 -0.70107 0.56611 0.00000 0.00000 0.11720 in kB -0.42389 -0.72579 0.58608 0.00000 0.00000 0.12133 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-0.002743 0.049471 -0.001209 15.12965 2.02331 6.20222 0.002743 0.049471 0.001209 24.98325 6.17852 6.09348 0.002743 -0.049471 0.001209 13.51600 6.17852 3.05631 -0.002743 -0.049471 -0.001209 22.40763 3.18954 2.54127 0.059492 0.000909 0.039942 16.09161 3.18954 6.60851 -0.059492 0.000909 -0.039942 6.23802 5.01229 6.71726 -0.059492 -0.000909 -0.039942 12.55404 5.01229 2.65002 0.059492 -0.000909 0.039942 12.98273 0.00000 7.60243 0.032076 0.000000 0.015605 5.80933 0.00000 1.76484 -0.032076 0.000000 -0.015605 12.04753 0.00000 8.90436 0.002857 0.000000 0.027494 6.74453 0.00000 0.46292 -0.002857 -0.000000 -0.027494 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6152225606 eV energy without entropy= -688.6152225606 energy(sigma->0) = -688.61522256 d Force = 0.3651031E-02[-0.399E-03, 0.770E-02] d Energy = 0.4093564E-02-0.443E-03 d Force =-0.2621260E+01[-0.261E+01,-0.263E+01] d Ewald = 0.1479044E+01-0.410E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2490022E-03 (-0.1551499E+00) number of electron 560.0000026 magnetization augmentation part 35.1745141 magnetization free energy = -0.676340573500E+03 energy without entropy= -0.676340573500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2926391E-02 (-0.3542743E-02) number of electron 560.0000026 magnetization augmentation part 35.1795160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 0.9465 free energy = -0.676343499891E+03 energy without entropy= -0.676343499891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2318820E-03 (-0.7271656E-04) number of electron 560.0000026 magnetization augmentation part 35.1820298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 1.0122 1.9805 free energy = -0.676343268009E+03 energy without entropy= -0.676343268009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4732923E-04 (-0.4973548E-04) number of electron 560.0000026 magnetization augmentation part 35.1821554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 2.2256 1.0273 1.0273 free energy = -0.676343220680E+03 energy without entropy= -0.676343220680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1193373E-05 (-0.8003787E-05) number of electron 560.0000026 magnetization augmentation part 35.1821554 magnetization free energy = -0.676343221873E+03 energy without entropy= -0.676343221873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5996 2 -35.5996 3 -35.2796 4 -35.2796 5 -35.1288 6 -35.1288 7 -35.1288 8 -35.1288 9 -39.3375 10 -39.9159 11 -39.1098 12 -39.1098 13 -39.0453 14 -39.0453 15 -39.0453 16 -39.0453 17 -95.0688 18 -95.0688 19 -95.0688 20 -95.0688 21 -94.9147 22 -94.9147 23 -94.9147 24 -94.9147 25 -93.9844 26 -93.9844 27 -93.6297 28 -93.6297 29 -93.3523 30 -93.3523 31 -93.3523 32 -93.3523 33 -74.4554 34 -74.4554 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6.20217 0.001951 0.059567 -0.001222 24.99031 6.17640 6.09318 0.001951 -0.059567 -0.001222 13.51895 6.17640 3.05473 -0.001951 -0.059567 0.001222 22.41394 3.18872 2.54111 0.030707 0.010061 0.023062 16.09531 3.18872 6.60679 -0.030707 0.010061 -0.023062 6.23909 5.01000 6.71578 -0.030707 -0.010061 -0.023062 12.55772 5.01000 2.65011 0.030707 -0.010061 0.023062 12.98697 0.00000 7.60354 0.002395 -0.000000 0.017324 5.80984 0.00000 1.76235 -0.002395 -0.000000 -0.017324 12.05040 0.00000 8.90419 -0.004884 -0.000000 0.015634 6.74641 0.00000 0.46169 0.004884 -0.000000 -0.015634 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6209131566 eV energy without entropy= -688.6209131566 energy(sigma->0) = -688.62091316 d Force = 0.5639215E-02[ 0.477E-02, 0.650E-02] d Energy = 0.5690596E-02-0.514E-04 d Force =-0.1754520E+01[-0.175E+01,-0.176E+01] d Ewald = 0.5800257E+00-0.233E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005691 1 .order -0.005696 -0.006602 -0.004790 (g-gl).g = 0.267E-01 g.g = 0.282E-01 gl.gl = 0.367E-01 g(Force) = 0.278E-01 g(Stress)= 0.374E-03 ortho =-0.109E-02 gamma = 0.72934 trial = 0.24104 opt step = 0.87796 (harmonic = 0.87796) maximal distance =0.03284083 next E = -688.627246 (d E = -0.01202) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1967251E-01 (-0.1081722E+01) number of electron 560.0000040 magnetization augmentation part 35.1678959 magnetization free energy = -0.676323548172E+03 energy without entropy= -0.676323548172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2022554E-01 (-0.2462203E-01) number of electron 560.0000040 magnetization augmentation part 35.1813849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 0.9486 free energy = -0.676343773709E+03 energy without entropy= -0.676343773709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1643404E-02 (-0.5030012E-03) number of electron 560.0000040 magnetization augmentation part 35.1871772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 1.0107 1.9861 free energy = -0.676342130305E+03 energy without entropy= -0.676342130305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3496420E-03 (-0.3454504E-03) number of electron 560.0000040 magnetization augmentation part 35.1871170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 2.2229 1.0308 1.0308 free energy = -0.676341780663E+03 energy without entropy= -0.676341780663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1757428E-05 (-0.5603729E-04) number of electron 560.0000040 magnetization augmentation part 35.1851849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 2.4018 1.1206 1.1206 0.8278 free energy = -0.676341778906E+03 energy without entropy= -0.676341778906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9969473E-05 (-0.1042845E-04) number of electron 560.0000040 magnetization augmentation part 35.1849958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 2.3861 1.0370 1.0370 1.1646 1.1646 free energy = -0.676341788875E+03 energy without entropy= -0.676341788875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1172601E-05 (-0.1206618E-05) number of electron 560.0000040 magnetization augmentation part 35.1849958 magnetization free energy = -0.676341787702E+03 energy without entropy= -0.676341787702E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5941 2 -35.5941 3 -35.2850 4 -35.2850 5 -35.1300 6 -35.1300 7 -35.1300 8 -35.1300 9 -39.3270 10 -39.9056 11 -39.1130 12 -39.1130 13 -39.0422 14 -39.0422 15 -39.0422 16 -39.0422 17 -95.0633 18 -95.0633 19 -95.0633 20 -95.0633 21 -94.9097 22 -94.9097 23 -94.9097 24 -94.9097 25 -93.9815 26 -93.9815 27 -93.6330 28 -93.6330 29 -93.3487 30 -93.3487 31 -93.3487 32 -93.3487 33 -74.4365 34 -74.4365 35 -74.4365 36 -74.4365 37 -74.5180 38 -74.5180 39 -74.5180 40 -74.5180 41 -74.5801 42 -74.5801 43 -74.5801 44 -74.5801 45 -74.7016 46 -74.7016 47 -74.7016 48 -74.7016 49 -74.6122 50 -74.6122 51 -74.6122 52 -74.6122 53 -74.5551 54 -74.5551 55 -74.5551 56 -74.5551 57 -74.6147 58 -74.6147 59 -74.6147 60 -74.6147 61 -74.2234 62 -74.2234 63 -74.2234 64 -74.2234 65 -75.7890 66 -75.7890 67 -75.3710 68 -75.3710 69 -75.2832 70 -75.2832 71 -75.2832 72 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26725 0.00000 3.91315 0.015782 -0.000000 0.000091 5.54212 0.00000 5.44907 -0.015782 -0.000000 -0.000091 2.87496 0.00000 8.79213 0.009452 -0.000000 -0.033886 15.93441 0.00000 0.57009 -0.009452 -0.000000 0.033886 22.79188 5.05851 7.87110 -0.011195 -0.007573 0.007317 15.74381 5.05851 1.27184 0.011195 -0.007573 -0.007317 5.88065 3.13196 1.38148 0.011195 0.007573 -0.007317 12.92872 3.13196 7.98074 -0.011195 0.007573 0.007317 9.40469 0.00000 4.68111 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.47311 4.09524 4.73593 -0.000000 -0.000000 -0.000000 14.33626 4.09524 4.62629 -0.000000 -0.000000 -0.000000 19.49412 4.05376 2.17491 0.024637 0.042245 -0.009811 19.04156 4.05376 6.96803 -0.024637 0.042245 0.009811 9.17841 4.13672 7.07767 -0.024637 -0.042245 0.009811 9.63097 4.13672 2.28455 0.024637 -0.042245 -0.009811 21.16130 5.40080 4.73080 0.110096 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-0.016494 6.75139 0.00000 0.45846 0.025657 -0.000000 0.016494 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6268683338 eV energy without entropy= -688.6268683338 energy(sigma->0) = -688.62686833 d Force = 0.6318498E-02[ 0.247E-04, 0.126E-01] d Energy = 0.5955177E-02 0.363E-03 d Force =-0.4596177E+01[-0.456E+01,-0.463E+01] d Ewald = 0.1577516E+01-0.617E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6493212E-03 (-0.1553895E+00) number of electron 560.0000045 magnetization augmentation part 35.1804413 magnetization free energy = -0.676342438196E+03 energy without entropy= -0.676342438196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3055841E-02 (-0.3600875E-02) number of electron 560.0000045 magnetization augmentation part 35.1837320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 0.9198 free energy = -0.676345494037E+03 energy without entropy= -0.676345494037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2370634E-03 (-0.6758853E-04) number of electron 560.0000045 magnetization augmentation part 35.1846700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 1.0180 1.8746 free energy = -0.676345256974E+03 energy without entropy= -0.676345256974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5879622E-04 (-0.5556759E-04) number of electron 560.0000045 magnetization augmentation part 35.1846679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.0921 1.0092 1.0092 free energy = -0.676345198178E+03 energy without entropy= -0.676345198178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1586814E-05 (-0.9673535E-05) number of electron 560.0000045 magnetization augmentation part 35.1846679 magnetization free energy = -0.676345196591E+03 energy without entropy= -0.676345196591E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5945 2 -35.5945 3 -35.2868 4 -35.2868 5 -35.1310 6 -35.1310 7 -35.1310 8 -35.1310 9 -39.3263 10 -39.8972 11 -39.1195 12 -39.1195 13 -39.0410 14 -39.0410 15 -39.0410 16 -39.0410 17 -95.0663 18 -95.0663 19 -95.0663 20 -95.0663 21 -94.9080 22 -94.9080 23 -94.9080 24 -94.9080 25 -93.9750 26 -93.9750 27 -93.6307 28 -93.6307 29 -93.3503 30 -93.3503 31 -93.3503 32 -93.3503 33 -74.4343 34 -74.4343 35 -74.4343 36 -74.4343 37 -74.5200 38 -74.5200 39 -74.5200 40 -74.5200 41 -74.5752 42 -74.5752 43 -74.5752 44 -74.5752 45 -74.7058 46 -74.7058 47 -74.7058 48 -74.7058 49 -74.6092 50 -74.6092 51 -74.6092 52 -74.6092 53 -74.5527 54 -74.5527 55 -74.5527 56 -74.5527 57 -74.6242 58 -74.6242 59 -74.6242 60 -74.6242 61 -74.2237 62 -74.2237 63 -74.2237 64 -74.2237 65 -75.7823 66 -75.7823 67 -75.3591 68 -75.3591 69 -75.2858 70 -75.2858 71 -75.2858 72 -75.2858 73 -74.9203 74 -74.9203 75 -74.9203 76 -74.9203 77 -75.2266 78 -75.2266 79 -75.2266 80 -75.2266 81 -75.0710 82 -75.0710 83 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----------------------------------------------------------------------------------- 13.26826 0.00000 3.91229 0.020014 -0.000000 0.000828 5.54548 0.00000 5.45007 -0.020014 -0.000000 -0.000828 2.87471 0.00000 8.78954 0.008957 -0.000000 -0.032557 15.93902 0.00000 0.57282 -0.008957 -0.000000 0.032557 22.79748 5.05559 7.87024 -0.012376 -0.005432 0.009225 15.74714 5.05559 1.27282 0.012376 -0.005432 -0.009225 5.88170 3.13190 1.38247 0.012376 0.005432 -0.009225 12.93204 3.13190 7.97989 -0.012376 0.005432 0.009225 9.40687 0.00000 4.68118 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.47415 4.09374 4.73601 -0.000000 -0.000000 -0.000000 14.33959 4.09374 4.62635 -0.000000 -0.000000 -0.000000 19.49883 4.05230 2.17517 0.018371 0.038346 -0.015924 19.04579 4.05230 6.96789 -0.018371 0.038346 0.015924 9.18035 4.13518 7.07754 -0.018371 -0.038346 0.015924 9.63339 4.13518 2.28482 0.018371 -0.038346 -0.015924 21.16644 5.39864 4.72952 0.057151 -0.005871 -0.046629 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0.040257 0.053887 20.73978 4.34960 3.79245 -0.017164 -0.037478 -0.084733 17.80485 4.34960 5.35061 0.017164 -0.037478 0.084733 7.93940 3.83788 5.46026 0.017164 0.037478 0.084733 10.87433 3.83788 3.90210 -0.017164 0.037478 -0.084733 20.62504 5.12289 6.07975 -0.029290 0.039874 0.135601 17.91958 5.12289 3.06331 0.029290 0.039874 -0.135601 8.05414 3.06459 3.17296 0.029290 -0.039874 -0.135601 10.75960 3.06459 6.18940 -0.029290 -0.039874 0.135601 20.72294 6.74954 4.25514 -0.017062 0.052924 -0.041048 17.82169 6.74954 4.88791 0.017062 0.052924 0.041048 7.95625 1.43794 4.99757 0.017062 -0.052924 0.041048 10.85749 1.43794 4.36480 -0.017062 -0.052924 -0.041048 20.23768 1.40580 9.06744 -0.022952 -0.021169 -0.035685 18.30695 1.40580 0.07561 0.022952 -0.021169 0.035685 8.44151 6.78169 0.18527 0.022952 0.021169 0.035685 10.37223 6.78169 9.17710 -0.022952 0.021169 -0.035685 21.15324 3.05472 1.29390 -0.025071 -0.016384 0.005991 17.39139 3.05472 7.84916 0.025071 -0.016384 -0.005991 7.52594 5.13276 7.95881 0.025071 0.016384 -0.005991 11.28780 5.13276 1.40355 -0.025071 0.016384 0.005991 22.65698 5.45213 4.80064 0.042271 0.028467 0.008896 15.88764 5.45213 4.34242 -0.042271 0.028467 -0.008896 6.02220 2.73535 4.45207 -0.042271 -0.028467 -0.008896 12.79154 2.73535 4.91029 0.042271 -0.028467 0.008896 3.41148 2.70510 0.14205 -0.019972 0.000760 0.001812 15.40226 2.70510 9.22031 0.019972 0.000760 -0.001812 25.26770 5.48238 9.11066 0.019972 -0.000760 -0.001812 13.27693 5.48238 0.03240 -0.019972 -0.000760 0.001812 0.83039 0.00000 2.22023 -0.085920 -0.000000 -0.132119 17.98335 0.00000 7.14213 0.085920 -0.000000 0.132119 9.77552 0.00000 6.71750 0.118794 -0.000000 0.071213 9.03821 0.00000 2.64486 -0.118794 -0.000000 -0.071213 3.60809 2.86103 6.20446 -0.042367 -0.022822 -0.036370 15.20564 2.86103 3.15790 0.042367 -0.022822 0.036370 25.07109 5.32645 3.04825 0.042367 0.022822 0.036370 13.47354 5.32645 6.09481 -0.042367 0.022822 -0.036370 20.13666 5.89009 1.42911 0.038384 0.046913 0.030974 18.40797 5.89009 7.71395 -0.038384 0.046913 -0.030974 8.54253 2.29739 7.82360 -0.038384 -0.046913 -0.030974 10.27121 2.29739 1.53876 0.038384 -0.046913 0.030974 19.49388 2.19243 6.17942 0.047355 -0.039048 -0.040054 19.05075 2.19243 2.96363 -0.047355 -0.039048 0.040054 9.18530 5.99506 3.07329 -0.047355 0.039048 0.040054 9.62844 5.99506 6.28908 0.047355 0.039048 -0.040054 3.52938 2.99207 3.27306 0.060096 -0.044429 0.013512 15.28436 2.99207 6.08930 -0.060096 -0.044429 -0.013512 25.14980 5.19541 5.97964 -0.060096 0.044429 -0.013512 13.39483 5.19541 3.16341 0.060096 0.044429 0.013512 12.05712 0.00000 7.92216 0.085095 -0.000000 0.020876 6.75661 0.00000 1.44020 -0.085095 -0.000000 -0.020876 1.81425 0.00000 2.08495 -0.042555 -0.000000 0.034558 16.99948 0.00000 7.27741 0.042555 -0.000000 -0.034558 0.75546 0.00000 3.19659 0.028224 -0.000000 0.060811 18.05827 0.00000 6.16577 -0.028224 -0.000000 -0.060811 10.71930 0.00000 7.08304 -0.075617 -0.000000 0.033083 8.09444 0.00000 2.27932 0.075617 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5.76361 -0.063572 0.049076 0.056067 18.26327 1.77711 3.37945 0.063572 0.049076 -0.056067 8.39782 6.41037 3.48910 0.063572 -0.049076 -0.056067 10.41591 6.41037 5.87326 -0.063572 -0.049076 0.056067 19.17019 1.54646 6.84110 -0.006080 -0.031278 -0.040910 19.37444 1.54646 2.30195 0.006080 -0.031278 0.040910 9.50899 6.64102 2.41160 0.006080 0.031278 0.040910 9.30474 6.64102 6.95076 -0.006080 0.031278 -0.040910 3.66388 2.01935 3.15942 0.007348 0.043750 0.003831 15.14985 2.01935 6.20294 -0.007348 0.043750 -0.003831 25.01530 6.16813 6.09329 -0.007348 -0.043750 -0.003831 13.52933 6.16813 3.04977 0.007348 -0.043750 0.003831 22.43587 3.18596 2.54120 -0.040876 0.032394 -0.018702 16.10876 3.18596 6.60186 0.040876 0.032394 0.018702 6.24331 5.00152 6.71151 0.040876 -0.032394 0.018702 12.57042 5.00152 2.65085 -0.040876 -0.032394 -0.018702 13.00159 0.00000 7.60875 -0.062324 -0.000000 0.013211 5.81215 0.00000 1.75361 0.062324 -0.000000 -0.013211 12.06050 0.00000 8.90473 -0.028367 -0.000000 -0.029055 6.75323 0.00000 0.45764 0.028367 -0.000000 0.029055 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6323341237 eV energy without entropy= -688.6323341237 energy(sigma->0) = -688.63233412 d Force = 0.5494269E-02[ 0.485E-02, 0.614E-02] d Energy = 0.5465790E-02 0.285E-04 d Force = 0.8918151E+00[ 0.897E+00, 0.887E+00] d Ewald = 0.2440768E+01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005466 1 .order -0.005515 -0.006165 -0.004865 (g-gl).g = 0.439E-01 g.g = 0.439E-01 gl.gl = 0.282E-01 g(Force) = 0.423E-01 g(Stress)= 0.167E-02 ortho =-0.910E-03 gamma = 1.55779 trial = 0.14495 opt step = 0.57981 (harmonic = 0.68764) maximal distance =0.03467285 next E = -688.641490 (d E = -0.01462) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2261782E-01 (-0.1397045E+01) number of electron 560.0000057 magnetization augmentation part 35.1728296 magnetization free energy = -0.676322580354E+03 energy without entropy= -0.676322580354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2743228E-01 (-0.3233584E-01) number of electron 560.0000057 magnetization augmentation part 35.1831262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 0.9213 free energy = -0.676350012638E+03 energy without entropy= -0.676350012638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2086206E-02 (-0.6000902E-03) number of electron 560.0000057 magnetization augmentation part 35.1848895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 1.0192 1.8834 free energy = -0.676347926431E+03 energy without entropy= -0.676347926431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5136808E-03 (-0.4855734E-03) number of electron 560.0000057 magnetization augmentation part 35.1843256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.1056 1.0211 1.0211 free energy = -0.676347412751E+03 energy without entropy= -0.676347412751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1730675E-04 (-0.8586026E-04) number of electron 560.0000057 magnetization augmentation part 35.1834607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.3871 1.0986 1.0986 0.8271 free energy = -0.676347395444E+03 energy without entropy= -0.676347395444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1120284E-04 (-0.1645409E-04) number of electron 560.0000057 magnetization augmentation part 35.1833742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.4537 0.9722 0.9722 1.1274 1.1274 free energy = -0.676347406647E+03 energy without entropy= -0.676347406647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4544061E-05 (-0.1314990E-05) number of electron 560.0000057 magnetization augmentation part 35.1833742 magnetization free energy = -0.676347402103E+03 energy without entropy= -0.676347402103E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5969 2 -35.5969 3 -35.2910 4 -35.2910 5 -35.1343 6 -35.1343 7 -35.1343 8 -35.1343 9 -39.3265 10 -39.8687 11 -39.1407 12 -39.1407 13 -39.0376 14 -39.0376 15 -39.0376 16 -39.0376 17 -95.0756 18 -95.0756 19 -95.0756 20 -95.0756 21 -94.9019 22 -94.9019 23 -94.9019 24 -94.9019 25 -93.9555 26 -93.9555 27 -93.6231 28 -93.6231 29 -93.3550 30 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0.007886 25.03432 6.16017 6.09599 -0.029055 0.087085 0.007886 13.53715 6.16017 3.04741 0.029055 0.087085 -0.007886 22.45168 3.18427 2.54268 -0.022963 0.025825 -0.008868 16.11978 3.18427 6.60072 0.022963 0.025825 0.008868 6.24746 4.99423 6.71042 0.022963 -0.025825 0.008868 12.57936 4.99423 2.65237 -0.022963 -0.025825 -0.008868 13.01178 0.00000 7.61567 -0.018398 0.000000 -0.011994 5.81504 0.00000 1.74712 0.018398 0.000000 0.011994 12.06805 0.00000 8.90763 -0.036500 0.000000 -0.068402 6.75877 0.00000 0.45516 0.036500 0.000000 0.068402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6407076811 eV energy without entropy= -688.6407076811 energy(sigma->0) = -688.64070768 d Force = 0.8518191E-02[ 0.249E-02, 0.146E-01] d Energy = 0.8373557E-02 0.145E-03 d Force = 0.2727874E+01[ 0.277E+01, 0.268E+01] d Ewald = 0.7382075E+01-0.465E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2725080E-02 (-0.1505122E+00) number of electron 560.0000057 magnetization augmentation part 35.1791848 magnetization free energy = -0.676350131727E+03 energy without entropy= -0.676350131727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2951918E-02 (-0.3657540E-02) number of electron 560.0000057 magnetization augmentation part 35.1775771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 0.9845 free energy = -0.676353083645E+03 energy without entropy= -0.676353083645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2952445E-03 (-0.9088365E-04) number of electron 560.0000057 magnetization augmentation part 35.1772491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 1.0612 1.8498 free energy = -0.676352788400E+03 energy without entropy= -0.676352788400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7522161E-04 (-0.5175898E-04) number of electron 560.0000057 magnetization augmentation part 35.1771909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4450 2.2839 1.0255 1.0255 free energy = -0.676352713179E+03 energy without entropy= -0.676352713179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1608882E-05 (-0.9691252E-05) number of electron 560.0000057 magnetization augmentation part 35.1771909 magnetization free energy = -0.676352711570E+03 energy without entropy= -0.676352711570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5932 2 -35.5932 3 -35.2923 4 -35.2923 5 -35.1341 6 -35.1341 7 -35.1341 8 -35.1341 9 -39.3207 10 -39.8652 11 -39.1341 12 -39.1341 13 -39.0477 14 -39.0477 15 -39.0477 16 -39.0477 17 -95.0840 18 -95.0840 19 -95.0840 20 -95.0840 21 -94.9010 22 -94.9010 23 -94.9010 24 -94.9010 25 -93.9529 26 -93.9529 27 -93.6247 28 -93.6247 29 -93.3547 30 -93.3547 31 -93.3547 32 -93.3547 33 -74.4348 34 -74.4348 35 -74.4348 36 -74.4348 37 -74.5437 38 -74.5437 39 -74.5437 40 -74.5437 41 -74.5799 42 -74.5799 43 -74.5799 44 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0.104E+02 0.245E-11 -.892E+02 -.203E+00 0.000E+00 0.812E+01 0.117E-03 0.917E-07 0.293E-03 ----------------------------------------------------------------------------------------------- -.962E-10 -.757E-10 0.341E-09 -.343E-12 -.606E-12 -.384E-12 0.160E-13 -.533E-13 0.231E-13 0.676E-11 0.194E-10 -.208E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27355 0.00000 3.90965 0.033063 0.000000 0.004713 5.55882 0.00000 5.45431 -0.033063 -0.000000 -0.004713 2.87440 0.00000 8.77943 0.007971 -0.000000 -0.027113 15.95797 0.00000 0.58453 -0.007971 0.000000 0.027113 22.82099 5.04449 7.86824 -0.012437 0.001211 0.016457 15.76140 5.04449 1.27718 0.012437 0.001211 -0.016457 5.88639 3.13182 1.38645 0.012437 -0.001211 -0.016457 12.94598 3.13182 7.97751 -0.012437 -0.001211 0.016457 9.41618 0.00000 4.68198 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.47868 4.08816 4.73661 -0.000000 0.000000 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0.030533 -0.012720 -0.011080 5.51600 1.77889 8.21210 0.030533 0.012720 -0.011080 13.31637 1.77889 1.15186 -0.030533 0.012720 0.011080 20.29508 3.79189 8.56945 -0.010052 0.005035 0.008275 18.28731 3.79189 0.57598 0.010052 0.005035 -0.008275 8.41230 4.38442 0.68524 0.010052 -0.005035 -0.008275 10.42007 4.38442 8.67872 -0.010052 -0.005035 0.008275 20.75966 4.33777 3.79027 0.021090 0.003262 0.007775 17.82273 4.33777 5.35516 -0.021090 0.003262 -0.007775 7.94772 3.83854 5.46442 -0.021090 -0.003262 -0.007775 10.88465 3.83854 3.89954 0.021090 -0.003262 0.007775 20.64426 5.12116 6.08048 0.017104 0.028947 -0.001730 17.93814 5.12116 3.06495 -0.017104 0.028947 0.001730 8.06312 3.05516 3.17421 -0.017104 -0.028947 0.001730 10.76924 3.05516 6.18974 0.017104 -0.028947 -0.001730 20.74263 6.73957 4.24544 -0.025976 0.020104 -0.026732 17.83976 6.73957 4.89998 0.025976 0.020104 0.026732 7.96475 1.43675 5.00925 0.025976 -0.020104 0.026732 10.86762 1.43675 4.35471 -0.025976 -0.020104 -0.026732 20.25570 1.40124 9.06272 -0.002599 0.012610 -0.019793 18.32670 1.40124 0.08270 0.002599 0.012610 0.019793 8.45168 6.77507 0.19197 0.002599 -0.012610 0.019793 10.38069 6.77507 9.17199 -0.002599 -0.012610 -0.019793 21.17162 3.04135 1.29811 -0.020352 -0.006417 -0.023891 17.41077 3.04135 7.84731 0.020352 -0.006417 0.023891 7.53576 5.13497 7.95658 0.020352 0.006417 0.023891 11.29661 5.13497 1.40738 -0.020352 0.006417 -0.023891 22.67718 5.44695 4.79692 0.038432 -0.009397 0.014952 15.90521 5.44695 4.34851 -0.038432 -0.009397 -0.014952 6.03020 2.72936 4.45778 -0.038432 0.009397 -0.014952 12.80217 2.72936 4.90618 0.038432 0.009397 0.014952 3.41004 2.70247 0.14058 -0.037151 -0.011376 0.006292 15.42232 2.70247 9.22337 0.037151 -0.011376 -0.006292 25.29734 5.47385 9.11411 0.037151 0.011376 -0.006292 13.28506 5.47385 0.03132 -0.037151 0.011376 0.006292 0.84057 0.00000 2.21395 -0.092704 0.000000 -0.013827 17.99180 0.00000 7.15001 0.092704 0.000000 0.013827 9.79544 0.00000 6.71613 0.040856 0.000000 0.018754 9.03693 0.00000 2.64783 -0.040856 -0.000000 -0.018754 3.61389 2.85365 6.20458 -0.005706 -0.015300 -0.008929 15.21848 2.85365 3.15938 0.005706 -0.015300 0.008929 25.09349 5.32267 3.05011 0.005706 0.015300 0.008929 13.48890 5.32267 6.09531 -0.005706 0.015300 -0.008929 20.16536 5.88423 1.43532 0.021698 0.012977 -0.001068 18.41704 5.88423 7.71011 -0.021698 0.012977 0.001068 8.54202 2.29208 7.81937 -0.021698 -0.012977 0.001068 10.29034 2.29208 1.54458 0.021698 -0.012977 -0.001068 19.51698 2.18777 6.17769 -0.029051 -0.003566 0.014160 19.06542 2.18777 2.96774 0.029051 -0.003566 -0.014160 9.19040 5.98854 3.07700 0.029051 0.003566 -0.014160 9.64196 5.98854 6.28695 -0.029051 0.003566 0.014160 3.53532 2.98848 3.27174 -0.001703 0.047764 -0.003557 15.29705 2.98848 6.09222 0.001703 0.047764 0.003557 25.17206 5.18783 5.98295 0.001703 -0.047764 0.003557 13.41033 5.18783 3.16247 -0.001703 -0.047764 -0.003557 12.07175 0.00000 7.92641 0.030388 0.000000 0.028250 6.76062 0.00000 1.43755 -0.030388 -0.000000 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0.018776 0.030994 11.25233 2.23792 1.30558 0.004240 0.018776 -0.030994 20.08514 6.43063 2.24582 0.035810 -0.013581 0.031705 18.49726 6.43063 6.89961 -0.035810 -0.013581 -0.031705 8.62224 1.74569 7.00888 -0.035810 0.013581 -0.031705 10.21013 1.74569 2.35508 0.035810 0.013581 0.031705 20.30058 1.77882 5.75418 0.019551 0.009373 0.003968 18.28182 1.77882 3.39124 -0.019551 0.009373 -0.003968 8.40680 6.39750 3.50051 -0.019551 -0.009373 -0.003968 10.42557 6.39750 5.86345 0.019551 -0.009373 0.003968 19.19886 1.53457 6.83493 -0.015230 -0.017241 -0.036945 19.38353 1.53457 2.31049 0.015230 -0.017241 0.036945 9.50852 6.64174 2.41976 0.015230 0.017241 0.036945 9.32385 6.64174 6.94420 -0.015230 0.017241 -0.036945 3.66581 2.01717 3.15656 0.025235 -0.040218 -0.001534 15.16656 2.01717 6.20740 -0.025235 -0.040218 0.001534 25.04158 6.15914 6.09813 -0.025235 0.040218 0.001534 13.54082 6.15914 3.04729 0.025235 0.040218 -0.001534 22.45772 3.18425 2.54408 0.003956 0.020347 0.005378 16.12468 3.18425 6.60135 -0.003956 0.020347 -0.005378 6.24966 4.99206 6.71061 -0.003956 -0.020347 -0.005378 12.58271 4.99206 2.65334 0.003956 -0.020347 0.005378 13.01581 0.00000 7.61835 0.009990 0.000000 -0.015595 5.81656 0.00000 1.74561 -0.009990 -0.000000 0.015595 12.07108 0.00000 8.90846 -0.030306 0.000000 -0.010487 6.76129 0.00000 0.45550 0.030306 0.000000 0.010487 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6466287282 eV energy without entropy= -688.6466287282 energy(sigma->0) = -688.64662873 d Force = 0.5910032E-02[ 0.391E-02, 0.791E-02] d Energy = 0.5921047E-02-0.110E-04 d Force = 0.2896872E+01[ 0.290E+01, 0.290E+01] d Ewald = 0.3342957E+01-0.446E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005921 1 .order -0.005916 -0.007982 -0.003851 (g-gl).g = 0.246E-01 g.g = 0.315E-01 gl.gl = 0.439E-01 g(Force) = 0.309E-01 g(Stress)= 0.616E-03 ortho = 0.518E-02 gamma = 0.55992 trial = 0.23192 opt step = 0.44816 (harmonic = 0.44816) maximal distance =0.01540654 next E = -688.648419 (d E = -0.00771) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1097889E-02 (-0.1306184E+00) number of electron 560.0000054 magnetization augmentation part 35.1737487 magnetization free energy = -0.676351615290E+03 energy without entropy= -0.676351615290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2569158E-02 (-0.3170685E-02) number of electron 560.0000054 magnetization augmentation part 35.1723392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.676354184447E+03 energy without entropy= -0.676354184447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2530057E-03 (-0.7769303E-04) number of electron 560.0000054 magnetization augmentation part 35.1720994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 1.0578 1.8632 free energy = -0.676353931442E+03 energy without entropy= -0.676353931442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6498418E-04 (-0.4281276E-04) number of electron 560.0000054 magnetization augmentation part 35.1720734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 2.3105 1.0315 1.0315 free energy = -0.676353866457E+03 energy without entropy= -0.676353866457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1231434E-05 (-0.8383348E-05) number of electron 560.0000054 magnetization augmentation part 35.1720734 magnetization free energy = -0.676353865226E+03 energy without entropy= -0.676353865226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5884 2 -35.5884 3 -35.2933 4 -35.2933 5 -35.1331 6 -35.1331 7 -35.1331 8 -35.1331 9 -39.3154 10 -39.8630 11 -39.1260 12 -39.1260 13 -39.0585 14 -39.0585 15 -39.0585 16 -39.0585 17 -95.0914 18 -95.0914 19 -95.0914 20 -95.0914 21 -94.9010 22 -94.9010 23 -94.9010 24 -94.9010 25 -93.9499 26 -93.9499 27 -93.6265 28 -93.6265 29 -93.3538 30 -93.3538 31 -93.3538 32 -93.3538 33 -74.4423 34 -74.4423 35 -74.4423 36 -74.4423 37 -74.5606 38 -74.5606 39 -74.5606 40 -74.5606 41 -74.5956 42 -74.5956 43 -74.5956 44 -74.5956 45 -74.7137 46 -74.7137 47 -74.7137 48 -74.7137 49 -74.6063 50 -74.6063 51 -74.6063 52 -74.6063 53 -74.5471 54 -74.5471 55 -74.5471 56 -74.5471 57 -74.6382 58 -74.6381 59 -74.6382 60 -74.6381 61 -74.2019 62 -74.2019 63 -74.2019 64 -74.2019 65 -75.7466 66 -75.7466 67 -75.3116 68 -75.3116 69 -75.2805 70 -75.2805 71 -75.2805 72 -75.2805 73 -74.9174 74 -74.9174 75 -74.9174 76 -74.9174 77 -75.2297 78 -75.2297 79 -75.2297 80 -75.2297 81 -75.0719 82 -75.0719 83 -75.0719 84 -75.0719 85 -75.1698 86 -75.1698 87 -39.0039 88 -39.0039 89 -39.4613 90 -39.4613 91 -38.2181 92 -38.2181 93 -39.4557 94 -39.4557 95 -38.3436 96 -38.3436 97 -38.3436 98 -38.3436 99 -38.9543 100 -38.9544 101 -38.9543 102 -38.9544 103 -38.2361 104 -38.2361 105 -38.2361 106 -38.2361 107 -38.7423 108 -38.7423 109 -38.7423 110 -38.7423 111 -38.8629 112 -38.8629 113 -38.8629 114 -38.8629 115 -38.9495 116 -38.9495 117 -38.9495 118 -38.9495 119 -38.6262 120 -38.6262 121 -38.6262 122 -38.6262 123 -38.3193 124 -38.3193 125 -38.3193 126 -38.3193 127 -38.6347 128 -38.6347 129 -38.8259 130 -38.8259 E-fermi : -0.3096 XC(G=0): -8.4804 alpha+bet : -7.6214 Fermi energy: -0.3095657560 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3037 2.00000 2 -28.3037 2.00000 3 -28.0228 2.00000 4 -28.0227 2.00000 5 -27.8603 2.00000 6 -27.8602 2.00000 7 -27.8530 2.00000 8 -27.8530 2.00000 9 -23.5013 2.00000 10 -23.4930 2.00000 11 -23.4361 2.00000 12 -23.4339 2.00000 13 -23.2863 2.00000 14 -23.2786 2.00000 15 -23.2281 2.00000 16 -23.2219 2.00000 17 -20.4593 2.00000 18 -20.4482 2.00000 19 -20.2466 2.00000 20 -20.2289 2.00000 21 -19.9664 2.00000 22 -19.9555 2.00000 23 -19.9525 2.00000 24 -19.9357 2.00000 25 -19.8877 2.00000 26 -19.8869 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25.30508 5.47233 9.11573 0.079443 0.013821 -0.004608 13.28750 5.47233 0.03158 -0.079443 0.013821 0.004608 0.84165 0.00000 2.21196 -0.038214 -0.000000 0.056446 17.99589 0.00000 7.15309 0.038214 -0.000000 -0.056446 9.80110 0.00000 6.71677 -0.005019 -0.000000 -0.022844 9.03644 0.00000 2.64827 0.005019 -0.000000 0.022844 3.61548 2.85241 6.20461 -0.009666 -0.054204 0.006612 15.22206 2.85241 3.16044 0.009666 -0.054204 -0.006612 25.09958 5.32187 3.05157 0.009666 0.054204 -0.006612 13.49300 5.32187 6.09574 -0.009666 0.054204 0.006612 20.17285 5.88346 1.43735 -0.000250 -0.000963 -0.006392 18.41974 5.88346 7.70996 0.000250 -0.000963 0.006392 8.54221 2.29082 7.81883 0.000250 0.000963 0.006392 10.29533 2.29082 1.54622 -0.000250 0.000963 -0.006392 19.52274 2.18651 6.17834 -0.022667 0.034101 -0.007633 19.06984 2.18651 2.96897 0.022667 0.034101 0.007633 9.19232 5.98777 3.07784 0.022667 -0.034101 0.007633 9.64522 5.98777 6.28721 -0.022667 -0.034101 -0.007633 3.53704 2.98861 3.27179 -0.025319 0.004327 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2.01609 3.15605 0.021944 0.003181 0.004415 15.17082 2.01609 6.20900 -0.021944 0.003181 -0.004415 25.04834 6.15819 6.10013 -0.021944 -0.003181 -0.004415 13.54424 6.15819 3.04718 0.021944 -0.003181 0.004415 22.46335 3.18423 2.54538 0.029887 0.015293 0.019027 16.12924 3.18423 6.60193 -0.029887 0.015293 -0.019027 6.25171 4.99005 6.71080 -0.029887 -0.015293 -0.019027 12.58582 4.99005 2.65425 0.029887 -0.015293 0.019027 13.01956 0.00000 7.62084 0.036576 -0.000000 -0.018983 5.81798 0.00000 1.74421 -0.036576 -0.000000 0.018983 12.07390 0.00000 8.90924 -0.024652 -0.000000 0.043937 6.76364 0.00000 0.45581 0.024652 -0.000000 -0.043937 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6483556769 eV energy without entropy= -688.6483556769 energy(sigma->0) = -688.64835568 d Force = 0.1871545E-02[ 0.975E-04, 0.365E-02] d Energy = 0.1726949E-02 0.145E-03 d Force = 0.2702813E+01[ 0.270E+01, 0.270E+01] d Ewald = 0.3117015E+01-0.414E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8026145E-03 (-0.9957337E-01) number of electron 560.0000051 magnetization augmentation part 35.1708090 magnetization free energy = -0.676354669072E+03 energy without entropy= -0.676354669072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1996927E-02 (-0.2265336E-02) number of electron 560.0000051 magnetization augmentation part 35.1700693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 0.9557 free energy = -0.676356665999E+03 energy without entropy= -0.676356665999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1286246E-03 (-0.4139457E-04) number of electron 560.0000051 magnetization augmentation part 35.1707219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 1.0201 1.9138 free energy = -0.676356537374E+03 energy without entropy= -0.676356537374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2349714E-04 (-0.3278135E-04) number of electron 560.0000051 magnetization augmentation part 35.1711266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.1616 0.9996 0.9996 free energy = -0.676356513877E+03 energy without entropy= -0.676356513877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2217217E-05 (-0.5664778E-05) number of electron 560.0000051 magnetization augmentation part 35.1711266 magnetization free energy = -0.676356511660E+03 energy without entropy= -0.676356511660E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5895 2 -35.5895 3 -35.2983 4 -35.2983 5 -35.1355 6 -35.1355 7 -35.1355 8 -35.1355 9 -39.3154 10 -39.8615 11 -39.1274 12 -39.1274 13 -39.0575 14 -39.0575 15 -39.0575 16 -39.0575 17 -95.0930 18 -95.0930 19 -95.0930 20 -95.0930 21 -94.8992 22 -94.8992 23 -94.8992 24 -94.8992 25 -93.9517 26 -93.9517 27 -93.6279 28 -93.6279 29 -93.3556 30 -93.3555 31 -93.3556 32 -93.3555 33 -74.4318 34 -74.4318 35 -74.4318 36 -74.4318 37 -74.5544 38 -74.5544 39 -74.5544 40 -74.5544 41 -74.5966 42 -74.5966 43 -74.5966 44 -74.5966 45 -74.7183 46 -74.7183 47 -74.7183 48 -74.7183 49 -74.6074 50 -74.6074 51 -74.6074 52 -74.6074 53 -74.5426 54 -74.5426 55 -74.5426 56 -74.5426 57 -74.6437 58 -74.6437 59 -74.6437 60 -74.6437 61 -74.2101 62 -74.2101 63 -74.2101 64 -74.2101 65 -75.7475 66 -75.7475 67 -75.3042 68 -75.3042 69 -75.2794 70 -75.2794 71 -75.2794 72 -75.2794 73 -74.9144 74 -74.9144 75 -74.9144 76 -74.9144 77 -75.2256 78 -75.2256 79 -75.2256 80 -75.2256 81 -75.0728 82 -75.0728 83 -75.0728 84 -75.0728 85 -75.1662 86 -75.1662 87 -39.0024 88 -39.0024 89 -39.4652 90 -39.4652 91 -38.2203 92 -38.2203 93 -39.4499 94 -39.4499 95 -38.3390 96 -38.3390 97 -38.3390 98 -38.3390 99 -38.9488 100 -38.9489 101 -38.9488 102 -38.9489 103 -38.2346 104 -38.2346 105 -38.2346 106 -38.2346 107 -38.7356 108 -38.7356 109 -38.7356 110 -38.7356 111 -38.8558 112 -38.8559 113 -38.8558 114 -38.8559 115 -38.9467 116 -38.9467 117 -38.9467 118 -38.9467 119 -38.6147 120 -38.6147 121 -38.6147 122 -38.6147 123 -38.3237 124 -38.3237 125 -38.3237 126 -38.3237 127 -38.6351 128 -38.6351 129 -38.8250 130 -38.8250 E-fermi : -0.3103 XC(G=0): -8.4805 alpha+bet : -7.6214 Fermi energy: -0.3103437379 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3049 2.00000 2 -28.3049 2.00000 3 -28.0275 2.00000 4 -28.0275 2.00000 5 -27.8625 2.00000 6 -27.8625 2.00000 7 -27.8553 2.00000 8 -27.8552 2.00000 9 -23.4982 2.00000 10 -23.4898 2.00000 11 -23.4331 2.00000 12 -23.4309 2.00000 13 -23.2878 2.00000 14 -23.2801 2.00000 15 -23.2297 2.00000 16 -23.2235 2.00000 17 -20.4612 2.00000 18 -20.4502 2.00000 19 -20.2432 2.00000 20 -20.2255 2.00000 21 -19.9613 2.00000 22 -19.9510 2.00000 23 -19.9478 2.00000 24 -19.9304 2.00000 25 -19.8833 2.00000 26 -19.8826 2.00000 27 -19.8757 2.00000 28 -19.8557 2.00000 29 -19.7506 2.00000 30 -19.7420 2.00000 31 -19.7404 2.00000 32 -19.7346 2.00000 33 -19.7083 2.00000 34 -19.7051 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-0.007910 25.05205 6.15737 6.10192 -0.015217 -0.042496 -0.007910 13.54650 6.15737 3.04722 0.015217 -0.042496 0.007910 22.46696 3.18443 2.54681 0.017700 0.016395 0.012693 16.13159 3.18443 6.60233 -0.017700 0.016395 -0.012693 6.25262 4.98818 6.71086 -0.017700 -0.016395 -0.012693 12.58800 4.98818 2.65534 0.017700 -0.016395 0.012693 13.02232 0.00000 7.62288 0.046477 0.000000 -0.016960 5.81830 0.00000 1.74332 -0.046477 -0.000000 0.016960 12.07514 0.00000 8.91069 -0.018011 0.000000 0.049994 6.76549 0.00000 0.45551 0.018011 0.000000 -0.049994 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6518732263 eV energy without entropy= -688.6518732263 energy(sigma->0) = -688.65187323 d Force = 0.3588607E-02[ 0.279E-02, 0.439E-02] d Energy = 0.3517549E-02 0.711E-04 d Force = 0.8387010E+00[ 0.843E+00, 0.834E+00] d Ewald = 0.1310656E+01-0.472E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003518 1 .order -0.003538 -0.004291 -0.002786 (g-gl).g = 0.208E-01 g.g = 0.158E-01 gl.gl = 0.315E-01 g(Force) = 0.156E-01 g(Stress)= 0.184E-03 ortho =-0.353E-03 gamma = 0.66084 trial = 0.27517 opt step = 0.78442 (harmonic = 0.78442) maximal distance =0.01770131 next E = -688.654471 (d E = -0.00612) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5390082E-02 (-0.3409408E+00) number of electron 560.0000043 magnetization augmentation part 35.1679412 magnetization free energy = -0.676351123795E+03 energy without entropy= -0.676351123795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6797276E-02 (-0.7735975E-02) number of electron 560.0000043 magnetization augmentation part 35.1665978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 0.9547 free energy = -0.676357921071E+03 energy without entropy= -0.676357921071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4595273E-03 (-0.1424136E-03) number of electron 560.0000043 magnetization augmentation part 35.1675399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 1.0182 1.9177 free energy = -0.676357461544E+03 energy without entropy= -0.676357461544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.9219990E-04 (-0.1143032E-03) number of electron 560.0000043 magnetization augmentation part 35.1681943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.1712 0.9971 0.9971 free energy = -0.676357369344E+03 energy without entropy= -0.676357369344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8611707E-05 (-0.2015661E-04) number of electron 560.0000043 magnetization augmentation part 35.1676328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.3609 1.0894 1.0894 0.8268 free energy = -0.676357360732E+03 energy without entropy= -0.676357360732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1082088E-05 (-0.5248972E-05) number of electron 560.0000043 magnetization augmentation part 35.1676328 magnetization free energy = -0.676357361814E+03 energy without entropy= -0.676357361814E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5937 2 -35.5937 3 -35.3092 4 -35.3092 5 -35.1415 6 -35.1415 7 -35.1415 8 -35.1415 9 -39.3147 10 -39.8575 11 -39.1320 12 -39.1320 13 -39.0527 14 -39.0527 15 -39.0527 16 -39.0527 17 -95.0955 18 -95.0955 19 -95.0955 20 -95.0955 21 -94.8952 22 -94.8952 23 -94.8952 24 -94.8952 25 -93.9563 26 -93.9563 27 -93.6308 28 -93.6308 29 -93.3596 30 -93.3596 31 -93.3596 32 -93.3596 33 -74.4126 34 -74.4126 35 -74.4126 36 -74.4126 37 -74.5436 38 -74.5436 39 -74.5436 40 -74.5436 41 -74.5973 42 -74.5973 43 -74.5973 44 -74.5973 45 -74.7265 46 -74.7265 47 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3.18481 6.60308 0.005506 0.018528 -0.000922 6.25431 4.98472 6.71098 0.005506 -0.018528 -0.000922 12.59202 4.98472 2.65735 -0.005506 -0.018528 0.000922 13.02744 0.00000 7.62665 0.064462 -0.000000 -0.013090 5.81889 0.00000 1.74169 -0.064462 -0.000000 0.013090 12.07742 0.00000 8.91339 -0.005964 -0.000000 0.060871 6.76891 0.00000 0.45494 0.005964 -0.000000 -0.060871 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6543441753 eV energy without entropy= -688.6543441753 energy(sigma->0) = -688.65434418 d Force = 0.2346431E-02[-0.472E-03, 0.517E-02] d Energy = 0.2470949E-02-0.125E-03 d Force = 0.1575970E+01[ 0.159E+01, 0.156E+01] d Ewald = 0.2451290E+01-0.875E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8842283E-03 (-0.5677287E-01) number of electron 560.0000040 magnetization augmentation part 35.1662520 magnetization free energy = -0.676358244960E+03 energy without entropy= -0.676358244960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1124689E-02 (-0.1295244E-02) number of electron 560.0000040 magnetization augmentation part 35.1673748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 0.9314 free energy = -0.676359369650E+03 energy without entropy= -0.676359369650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7865920E-04 (-0.2405984E-04) number of electron 560.0000040 magnetization augmentation part 35.1687861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 1.0599 1.7246 free energy = -0.676359290990E+03 energy without entropy= -0.676359290990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1756558E-04 (-0.1718132E-04) number of electron 560.0000040 magnetization augmentation part 35.1691305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.0547 1.0743 1.0743 free energy = -0.676359273425E+03 energy without entropy= -0.676359273425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2783054E-06 (-0.3197730E-05) number of electron 560.0000040 magnetization augmentation part 35.1691305 magnetization free energy = -0.676359273147E+03 energy without entropy= -0.676359273147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5950 2 -35.5950 3 -35.3111 4 -35.3111 5 -35.1426 6 -35.1426 7 -35.1426 8 -35.1426 9 -39.3115 10 -39.8539 11 -39.1358 12 -39.1358 13 -39.0537 14 -39.0537 15 -39.0537 16 -39.0537 17 -95.0935 18 -95.0935 19 -95.0935 20 -95.0935 21 -94.8953 22 -94.8953 23 -94.8953 24 -94.8953 25 -93.9532 26 -93.9532 27 -93.6306 28 -93.6306 29 -93.3609 30 -93.3609 31 -93.3609 32 -93.3609 33 -74.4163 34 -74.4163 35 -74.4163 36 -74.4163 37 -74.5420 38 -74.5420 39 -74.5420 40 -74.5420 41 -74.5927 42 -74.5927 43 -74.5927 44 -74.5927 45 -74.7268 46 -74.7268 47 -74.7268 48 -74.7268 49 -74.6085 50 -74.6085 51 -74.6085 52 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12.59365 4.98300 2.65792 -0.003745 -0.014120 0.001489 13.02986 0.00000 7.62772 0.054204 0.000000 -0.008343 5.81876 0.00000 1.74097 -0.054204 0.000000 0.008343 12.07826 0.00000 8.91444 -0.002308 -0.000000 0.041868 6.77036 0.00000 0.45425 0.002308 0.000000 -0.041868 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6575285753 eV energy without entropy= -688.6575285753 energy(sigma->0) = -688.65752858 d Force = 0.3037404E-02[ 0.272E-02, 0.335E-02] d Energy = 0.3184400E-02-0.147E-03 d Force =-0.5464801E+00[-0.543E+00,-0.550E+00] d Ewald = 0.2950610E+00-0.842E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003184 1 .order -0.003199 -0.003539 -0.002859 (g-gl).g = 0.272E-01 g.g = 0.300E-01 gl.gl = 0.158E-01 g(Force) = 0.294E-01 g(Stress)= 0.539E-03 ortho =-0.344E-03 gamma = 1.71598 trial = 0.12049 opt step = 0.48197 (harmonic = 0.62709) maximal distance =0.01749137 next E = -688.663553 (d E = -0.00921) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7805662E-02 (-0.5099951E+00) number of electron 560.0000033 magnetization augmentation part 35.1650126 magnetization free energy = -0.676351467763E+03 energy without entropy= -0.676351467763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1007613E-01 (-0.1162076E-01) number of electron 560.0000033 magnetization augmentation part 35.1685668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 0.9305 free energy = -0.676361543896E+03 energy without entropy= -0.676361543896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7272910E-03 (-0.2165750E-03) number of electron 560.0000033 magnetization augmentation part 35.1724720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 1.0637 1.7036 free energy = -0.676360816605E+03 energy without entropy= -0.676360816605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1581754E-03 (-0.1556757E-03) number of electron 560.0000033 magnetization augmentation part 35.1732808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.0483 1.0777 1.0777 free energy = -0.676360658429E+03 energy without entropy= -0.676360658429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2253495E-05 (-0.2912654E-04) number of electron 560.0000033 magnetization augmentation part 35.1722555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.4261 1.1007 1.1007 0.8280 free energy = -0.676360656176E+03 energy without entropy= -0.676360656176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4694331E-05 (-0.4147787E-05) number of electron 560.0000033 magnetization augmentation part 35.1722555 magnetization free energy = -0.676360660870E+03 energy without entropy= -0.676360660870E+03 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-.142E-09 0.323E-12 0.347E-12 0.000E+00 -.107E-13 0.178E-14 -.178E-14 0.102E-11 -.153E-10 -.621E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28454 0.00000 3.90937 0.037207 -0.000000 0.009052 5.57094 0.00000 5.46040 -0.037207 -0.000000 -0.009052 2.87618 0.00000 8.76421 0.007072 -0.000000 -0.017688 15.97930 0.00000 0.60556 -0.007072 -0.000000 0.017688 22.84792 5.03131 7.87239 -0.012265 0.007463 0.019686 15.77994 5.03131 1.28249 0.012265 0.007463 -0.019686 5.89375 3.13182 1.38993 0.012265 -0.007463 -0.019686 12.96172 3.13182 7.97984 -0.012265 -0.007463 0.019686 9.42774 0.00000 4.68488 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.48464 4.08156 4.73861 -0.000000 -0.000000 -0.000000 14.37083 4.08156 4.63116 -0.000000 -0.000000 -0.000000 19.54131 4.04286 2.17462 -0.008424 -0.009787 -0.006808 19.08655 4.04286 6.98026 0.008424 -0.009787 0.006808 9.20036 4.12026 7.08771 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-0.000000 0.005649 5.81837 0.00000 1.73882 -0.023236 -0.000000 -0.005649 12.08076 0.00000 8.91759 0.009084 -0.000000 -0.015621 6.77472 0.00000 0.45218 -0.009084 -0.000000 0.015621 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6627396817 eV energy without entropy= -688.6627396817 energy(sigma->0) = -688.66273968 d Force = 0.5038939E-02[ 0.191E-02, 0.816E-02] d Energy = 0.5211106E-02-0.172E-03 d Force =-0.1604990E+01[-0.158E+01,-0.163E+01] d Ewald = 0.9190340E+00-0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1491609E-02 (-0.3899746E-01) number of electron 560.0000032 magnetization augmentation part 35.1708307 magnetization free energy = -0.676359164567E+03 energy without entropy= -0.676359164567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7769826E-03 (-0.8950925E-03) number of electron 560.0000032 magnetization augmentation part 35.1717159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9306 0.9306 free energy = -0.676359941549E+03 energy without entropy= -0.676359941549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5426934E-04 (-0.1657292E-04) number of electron 560.0000032 magnetization augmentation part 35.1729113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 1.0591 1.7231 free energy = -0.676359887280E+03 energy without entropy= -0.676359887280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1222073E-04 (-0.1198916E-04) number of electron 560.0000032 magnetization augmentation part 35.1732022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 2.0643 1.0702 1.0702 free energy = -0.676359875059E+03 energy without entropy= -0.676359875059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.3268215E-06 (-0.2080387E-05) number of electron 560.0000032 magnetization augmentation part 35.1732022 magnetization free energy = -0.676359874733E+03 energy without entropy= -0.676359874733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5970 2 -35.5970 3 -35.3156 4 -35.3156 5 -35.1447 6 -35.1447 7 -35.1447 8 -35.1447 9 -39.2987 10 -39.8409 11 -39.1494 12 -39.1494 13 -39.0605 14 -39.0605 15 -39.0605 16 -39.0605 17 -95.0872 18 -95.0872 19 -95.0872 20 -95.0872 21 -94.8960 22 -94.8960 23 -94.8960 24 -94.8960 25 -93.9402 26 -93.9402 27 -93.6301 28 -93.6301 29 -93.3650 30 -93.3650 31 -93.3650 32 -93.3650 33 -74.4301 34 -74.4301 35 -74.4301 36 -74.4301 37 -74.5377 38 -74.5377 39 -74.5377 40 -74.5377 41 -74.5750 42 -74.5750 43 -74.5750 44 -74.5750 45 -74.7305 46 -74.7305 47 -74.7305 48 -74.7305 49 -74.6066 50 -74.6066 51 -74.6066 52 -74.6066 53 -74.5438 54 -74.5438 55 -74.5438 56 -74.5438 57 -74.6591 58 -74.6591 59 -74.6591 60 -74.6591 61 -74.2064 62 -74.2064 63 -74.2064 64 -74.2064 65 -75.7595 66 -75.7595 67 -75.2340 68 -75.2340 69 -75.2822 70 -75.2822 71 -75.2822 72 -75.2822 73 -74.8961 74 -74.8961 75 -74.8961 76 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-0.031303 6.77593 0.00000 0.45161 -0.012218 -0.000000 0.031303 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6630098898 eV energy without entropy= -688.6630098898 energy(sigma->0) = -688.66300989 d Force = 0.3041832E-03[ 0.803E-04, 0.528E-03] d Energy = 0.2702081E-03 0.340E-04 d Force =-0.4328967E+00[-0.431E+00,-0.435E+00] d Ewald = 0.2630982E+00-0.696E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5842384E-03 (-0.3465712E-01) number of electron 560.0000031 magnetization augmentation part 35.1706104 magnetization free energy = -0.676360459298E+03 energy without entropy= -0.676360459298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7070373E-03 (-0.8381855E-03) number of electron 560.0000031 magnetization augmentation part 35.1722455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0529 1.0529 free energy = -0.676361166335E+03 energy without entropy= -0.676361166335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6722970E-04 (-0.1777958E-04) number of electron 560.0000031 magnetization augmentation part 35.1728798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5128 1.0526 1.9730 free energy = -0.676361099105E+03 energy without entropy= -0.676361099105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1420072E-04 (-0.1066667E-04) number of electron 560.0000031 magnetization augmentation part 35.1726922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 2.2996 1.0763 1.0763 free energy = -0.676361084905E+03 energy without entropy= -0.676361084905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.6796472E-06 (-0.2021704E-05) number of electron 560.0000031 magnetization augmentation part 35.1726922 magnetization free energy = -0.676361085584E+03 energy without entropy= -0.676361085584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5946 2 -35.5946 3 -35.3171 4 -35.3171 5 -35.1459 6 -35.1459 7 -35.1459 8 -35.1459 9 -39.2919 10 -39.8371 11 -39.1457 12 -39.1457 13 -39.0643 14 -39.0643 15 -39.0643 16 -39.0643 17 -95.0854 18 -95.0854 19 -95.0854 20 -95.0854 21 -94.8985 22 -94.8985 23 -94.8985 24 -94.8985 25 -93.9389 26 -93.9389 27 -93.6317 28 -93.6317 29 -93.3638 30 -93.3638 31 -93.3638 32 -93.3638 33 -74.4368 34 -74.4368 35 -74.4368 36 -74.4368 37 -74.5396 38 -74.5396 39 -74.5396 40 -74.5396 41 -74.5828 42 -74.5828 43 -74.5828 44 -74.5828 45 -74.7258 46 -74.7258 47 -74.7258 48 -74.7258 49 -74.6070 50 -74.6070 51 -74.6070 52 -74.6070 53 -74.5424 54 -74.5424 55 -74.5424 56 -74.5424 57 -74.6496 58 -74.6496 59 -74.6496 60 -74.6496 61 -74.2080 62 -74.2080 63 -74.2080 64 -74.2080 65 -75.7577 66 -75.7577 67 -75.2233 68 -75.2233 69 -75.2816 70 -75.2816 71 -75.2816 72 -75.2816 73 -74.8955 74 -74.8955 75 -74.8955 76 -74.8955 77 -75.2088 78 -75.2088 79 -75.2088 80 -75.2088 81 -75.0877 82 -75.0877 83 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----------------------------------------------------------------------------------- 13.28684 0.00000 3.90876 0.034980 0.000000 0.011053 5.57205 0.00000 5.46074 -0.034980 0.000000 -0.011053 2.87628 0.00000 8.76076 0.006599 0.000000 -0.014784 15.98261 0.00000 0.60873 -0.006599 0.000000 0.014784 22.85179 5.02918 7.87213 -0.010597 0.009122 0.018745 15.78313 5.02918 1.28235 0.010597 0.009122 -0.018745 5.89512 3.13166 1.38986 0.010597 -0.009122 -0.018745 12.96378 3.13166 7.97964 -0.010597 -0.009122 0.018745 9.42945 0.00000 4.68475 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.48544 4.08042 4.73850 0.000000 0.000000 -0.000000 14.37345 4.08042 4.63099 0.000000 0.000000 -0.000000 19.54479 4.04199 2.17306 -0.003629 -0.010588 0.008765 19.09013 4.04199 6.98142 0.003629 -0.010588 -0.008765 9.20212 4.11886 7.08893 0.003629 0.010588 -0.008765 9.65677 4.11886 2.28057 -0.003629 0.010588 0.008765 21.21593 5.38080 4.72618 -0.001032 -0.001973 0.019738 17.41899 5.38080 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4.32358 3.79502 -0.008052 -0.023098 0.001541 17.84337 4.32358 5.35946 0.008052 -0.023098 -0.001541 7.95535 3.83727 5.46697 0.008052 0.023098 -0.001541 10.90354 3.83727 3.90253 -0.008052 0.023098 0.001541 20.67382 5.12364 6.08267 -0.014212 -0.006828 0.000691 17.96110 5.12364 3.07181 0.014212 -0.006828 -0.000691 8.07309 3.03720 3.17932 0.014212 0.006828 -0.000691 10.78581 3.03720 6.19018 -0.014212 0.006828 0.000691 20.76669 6.72538 4.23103 0.012416 0.004396 0.001772 17.86823 6.72538 4.92345 -0.012416 0.004396 -0.001772 7.98021 1.43546 5.03096 -0.012416 -0.004396 -0.001772 10.87868 1.43546 4.33854 0.012416 -0.004396 0.001772 20.28015 1.39552 9.05564 -0.005885 0.005048 -0.003546 18.35477 1.39552 0.09884 0.005885 0.005048 0.003546 8.46676 6.76532 0.20635 0.005885 -0.005048 0.003546 10.39214 6.76532 9.16314 -0.005885 -0.005048 -0.003546 21.19230 3.02085 1.30296 -0.028087 0.007727 0.000735 17.44262 3.02085 7.85152 0.028087 0.007727 -0.000735 7.55460 5.13999 7.95902 0.028087 -0.007727 -0.000735 11.30429 5.13999 1.41047 -0.028087 -0.007727 0.000735 22.70697 5.43852 4.79768 0.009822 0.016889 0.018091 15.92795 5.43852 4.35680 -0.009822 0.016889 -0.018091 6.03993 2.72233 4.46431 -0.009822 -0.016889 -0.018091 12.81896 2.72233 4.90519 0.009822 -0.016889 0.018091 3.40389 2.69591 0.14002 0.006526 -0.014864 0.000119 15.45500 2.69591 9.22947 -0.006526 -0.014864 -0.000119 25.34302 5.46493 9.12196 -0.006526 0.014864 -0.000119 13.29191 5.46493 0.03251 0.006526 0.014864 0.000119 0.84576 0.00000 2.20538 -0.028394 0.000000 0.023478 18.01314 0.00000 7.16412 0.028394 0.000000 -0.023478 9.82754 0.00000 6.71485 0.027524 0.000000 0.020676 9.03135 0.00000 2.65465 -0.027524 0.000000 -0.020676 3.62152 2.83777 6.20480 -0.005553 0.026986 -0.039731 15.23737 2.83777 3.16470 0.005553 0.026986 0.039731 25.12539 5.32308 3.05719 0.005553 -0.026986 0.039731 13.50954 5.32308 6.09729 -0.005553 -0.026986 -0.039731 20.20738 5.87806 1.44732 0.003720 -0.006838 0.000981 18.42754 5.87806 7.70716 -0.003720 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1.78405 3.41040 -0.000501 0.023524 0.001716 8.41683 6.37680 3.51791 -0.000501 -0.023524 0.001716 10.44206 6.37680 5.85158 0.000501 -0.023524 -0.001716 19.23562 1.51314 6.82382 -0.028269 0.016816 -0.025901 19.39930 1.51314 2.33066 0.028269 0.016816 0.025901 9.51129 6.64770 2.43817 0.028269 -0.016816 0.025901 9.34760 6.64770 6.93133 -0.028269 -0.016816 -0.025901 3.67245 2.01320 3.15340 0.008939 -0.010608 -0.010023 15.18644 2.01320 6.21610 -0.008939 -0.010608 0.010023 25.07446 6.14764 6.10859 -0.008939 0.010608 0.010023 13.56046 6.14764 3.04589 0.008939 0.010608 -0.010023 22.48914 3.18553 2.55266 0.006384 -0.003963 0.005093 16.14578 3.18553 6.60182 -0.006384 -0.003963 -0.005093 6.25776 4.97531 6.70933 -0.006384 0.003963 -0.005093 12.60113 4.97531 2.66017 0.006384 0.003963 0.005093 13.04088 0.00000 7.63208 -0.003858 0.000000 0.015709 5.81802 0.00000 1.73742 0.003858 0.000000 -0.015709 12.08202 0.00000 8.91824 0.013744 0.000000 -0.011655 6.77687 0.00000 0.45126 -0.013744 0.000000 0.011655 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6651977181 eV energy without entropy= -688.6651977181 energy(sigma->0) = -688.66519772 d Force = 0.2204561E-02[ 0.172E-02, 0.269E-02] d Energy = 0.2187828E-02 0.167E-04 d Force = 0.6667058E+00[ 0.667E+00, 0.667E+00] d Ewald = 0.1324583E+01-0.658E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002188 1 .order -0.002190 -0.002686 -0.001695 (g-gl).g = 0.120E-01 g.g = 0.125E-01 gl.gl = 0.300E-01 g(Force) = 0.123E-01 g(Stress)= 0.191E-03 ortho = 0.323E-03 gamma = 0.40127 trial = 0.21274 opt step = 0.57635 (harmonic = 0.57635) maximal distance =0.00911784 next E = -688.666649 (d E = -0.00364) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2043957E-02 (-0.1013097E+00) number of electron 560.0000030 magnetization augmentation part 35.1686150 magnetization free energy = -0.676359040948E+03 energy without entropy= -0.676359040948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2067153E-02 (-0.2452943E-02) number of electron 560.0000030 magnetization augmentation part 35.1714930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 1.0524 free energy = -0.676361108101E+03 energy without entropy= -0.676361108101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2001438E-03 (-0.5159335E-04) number of electron 560.0000030 magnetization augmentation part 35.1725676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 1.0535 1.9773 free energy = -0.676360907957E+03 energy without entropy= -0.676360907957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4345365E-04 (-0.3157756E-04) number of electron 560.0000030 magnetization augmentation part 35.1722489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 2.3037 1.0765 1.0765 free energy = -0.676360864504E+03 energy without entropy= -0.676360864504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1507447E-05 (-0.6440681E-05) number of electron 560.0000030 magnetization augmentation part 35.1722489 magnetization free energy = -0.676360866011E+03 energy without entropy= -0.676360866011E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5897 2 -35.5897 3 -35.3196 4 -35.3196 5 -35.1478 6 -35.1478 7 -35.1478 8 -35.1478 9 -39.2808 10 -39.8309 11 -39.1383 12 -39.1383 13 -39.0708 14 -39.0708 15 -39.0708 16 -39.0708 17 -95.0823 18 -95.0823 19 -95.0823 20 -95.0823 21 -94.9025 22 -94.9025 23 -94.9025 24 -94.9025 25 -93.9364 26 -93.9364 27 -93.6345 28 -93.6345 29 -93.3619 30 -93.3619 31 -93.3619 32 -93.3619 33 -74.4482 34 -74.4482 35 -74.4482 36 -74.4482 37 -74.5430 38 -74.5430 39 -74.5430 40 -74.5430 41 -74.5957 42 -74.5957 43 -74.5957 44 -74.5957 45 -74.7182 46 -74.7182 47 -74.7182 48 -74.7182 49 -74.6076 50 -74.6076 51 -74.6076 52 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XC(G=0): -8.4831 alpha+bet : -7.6250 Fermi energy: -0.3022757794 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3054 2.00000 2 -28.3054 2.00000 3 -28.0478 2.00000 4 -28.0478 2.00000 5 -27.8742 2.00000 6 -27.8742 2.00000 7 -27.8669 2.00000 8 -27.8669 2.00000 9 -23.5055 2.00000 10 -23.4972 2.00000 11 -23.4411 2.00000 12 -23.4389 2.00000 13 -23.2922 2.00000 14 -23.2840 2.00000 15 -23.2324 2.00000 16 -23.2260 2.00000 17 -20.4837 2.00000 18 -20.4731 2.00000 19 -20.1615 2.00000 20 -20.1440 2.00000 21 -19.9528 2.00000 22 -19.9498 2.00000 23 -19.9472 2.00000 24 -19.9153 2.00000 25 -19.8804 2.00000 26 -19.8775 2.00000 27 -19.8741 2.00000 28 -19.8498 2.00000 29 -19.7537 2.00000 30 -19.7530 2.00000 31 -19.7168 2.00000 32 -19.7131 2.00000 33 -19.7112 2.00000 34 -19.7049 2.00000 35 -19.6660 2.00000 36 -19.6523 2.00000 37 -19.4890 2.00000 38 -19.4812 2.00000 39 -19.3421 2.00000 40 -19.3190 2.00000 41 -19.2858 2.00000 42 -19.2844 2.00000 43 -19.2603 2.00000 44 -19.2523 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----------------------------------------------------------------------------------------------- -.637E-10 -.775E-10 -.158E-09 0.290E-12 -.168E-13 -.512E-12 0.888E-15 0.799E-14 0.124E-13 -.103E-10 -.119E-10 0.215E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28900 0.00000 3.90793 0.031055 0.000000 0.013406 5.57249 0.00000 5.46059 -0.031055 0.000000 -0.013406 2.87624 0.00000 8.75752 0.006365 0.000000 -0.012312 15.98525 0.00000 0.61100 -0.006365 0.000000 0.012312 22.85470 5.02769 7.87131 -0.007886 0.010724 0.016970 15.78583 5.02769 1.28165 0.007886 0.010724 -0.016970 5.89631 3.13152 1.38943 0.007886 -0.010724 -0.016970 12.96518 3.13152 7.97909 -0.007886 -0.010724 0.016970 9.43075 0.00000 4.68426 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.48599 4.07961 4.73815 -0.000000 0.000000 -0.000000 14.37551 4.07961 4.63037 -0.000000 0.000000 -0.000000 19.54753 4.04129 2.17133 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4.97346 2.66024 0.008848 0.005734 0.005997 13.04389 0.00000 7.63250 -0.035025 0.000000 0.026016 5.81760 0.00000 1.73602 0.035025 0.000000 -0.026016 12.08302 0.00000 8.91787 0.016368 0.000000 0.022234 6.77848 0.00000 0.45065 -0.016368 0.000000 -0.022234 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6666481781 eV energy without entropy= -688.6666481781 energy(sigma->0) = -688.66664818 d Force = 0.1557839E-02[ 0.172E-03, 0.294E-02] d Energy = 0.1450460E-02 0.107E-03 d Force = 0.1139418E+01[ 0.114E+01, 0.114E+01] d Ewald = 0.2263384E+01-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7376609E-03 (-0.3031003E-01) number of electron 560.0000030 magnetization augmentation part 35.1687491 magnetization free energy = -0.676361602165E+03 energy without entropy= -0.676361602165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5999529E-03 (-0.6913284E-03) number of electron 560.0000030 magnetization augmentation part 35.1707081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.676362202118E+03 energy without entropy= -0.676362202118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3565112E-04 (-0.1284425E-04) number of electron 560.0000030 magnetization augmentation part 35.1710341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 1.0397 1.9342 free energy = -0.676362166466E+03 energy without entropy= -0.676362166466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7404902E-05 (-0.9216784E-05) number of electron 560.0000030 magnetization augmentation part 35.1710341 magnetization free energy = -0.676362159062E+03 energy without entropy= -0.676362159062E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5899 2 -35.5899 3 -35.3222 4 -35.3222 5 -35.1486 6 -35.1486 7 -35.1486 8 -35.1486 9 -39.2787 10 -39.8303 11 -39.1381 12 -39.1381 13 -39.0687 14 -39.0687 15 -39.0687 16 -39.0687 17 -95.0816 18 -95.0816 19 -95.0816 20 -95.0816 21 -94.9038 22 -94.9039 23 -94.9038 24 -94.9039 25 -93.9363 26 -93.9363 27 -93.6354 28 -93.6354 29 -93.3624 30 -93.3624 31 -93.3624 32 -93.3624 33 -74.4444 34 -74.4444 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0.010342 -0.002585 0.009449 17.87185 6.72309 4.92506 -0.010342 -0.002585 -0.009449 7.98178 1.43539 5.03328 -0.010342 0.002585 -0.009449 10.88031 1.43539 4.33422 0.010342 0.002585 0.009449 20.28267 1.39444 9.05111 0.007988 0.030683 0.001221 18.35955 1.39444 0.09995 -0.007988 0.030683 -0.001221 8.46949 6.76404 0.20818 -0.007988 -0.030683 -0.001221 10.39261 6.76404 9.15933 0.007988 -0.030683 0.001221 21.19409 3.01765 1.30156 0.002846 0.005752 -0.041319 17.44813 3.01765 7.84950 -0.002846 0.005752 0.041319 7.55807 5.14083 7.95772 -0.002846 -0.005752 0.041319 11.30403 5.14083 1.40978 0.002846 -0.005752 -0.041319 22.71146 5.43780 4.79568 -0.023502 0.012666 0.020523 15.93077 5.43780 4.35538 0.023502 0.012666 -0.020523 6.04070 2.72068 4.46361 0.023502 -0.012666 -0.020523 12.82140 2.72068 4.90390 -0.023502 -0.012666 0.020523 3.40347 2.69413 0.13966 -0.020465 -0.002632 -0.004937 15.45863 2.69413 9.22785 0.020465 -0.002632 0.004937 25.34869 5.46435 9.11962 0.020465 0.002632 0.004937 13.29354 5.46435 0.03144 -0.020465 0.002632 -0.004937 0.84575 0.00000 2.20399 -0.015656 -0.000000 0.088143 18.01635 0.00000 7.16351 0.015656 -0.000000 -0.088143 9.83257 0.00000 6.71292 0.044683 -0.000000 0.036185 9.02953 0.00000 2.65459 -0.044683 -0.000000 -0.036185 3.62202 2.83561 6.20265 -0.027350 0.007815 -0.044185 15.24008 2.83561 3.16486 0.027350 0.007815 0.044185 25.13014 5.32287 3.05664 0.027350 -0.007815 0.044185 13.51208 5.32287 6.09442 -0.027350 -0.007815 -0.044185 20.21420 5.87708 1.44723 -0.026070 -0.010886 0.006499 18.42803 5.87708 7.70384 0.026070 -0.010886 -0.006499 8.53797 2.28139 7.81206 0.026070 0.010886 -0.006499 10.32413 2.28139 1.55545 -0.026070 0.010886 0.006499 19.55084 2.18021 6.17680 0.012984 0.056503 -0.024649 19.09139 2.18021 2.97426 -0.012984 0.056503 0.024649 9.20132 5.97827 3.08248 -0.012984 -0.056503 0.024649 9.66078 5.97827 6.28502 0.012984 -0.056503 -0.024649 3.54583 2.98609 3.26756 0.010203 0.007717 -0.001126 15.31627 2.98609 6.09994 -0.010203 0.007717 0.001126 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-0.006793 0.011741 0.007478 25.07860 6.14568 6.10738 -0.006793 -0.011741 0.007478 13.56362 6.14568 3.04368 0.006793 -0.011741 -0.007478 22.49407 3.18589 2.55174 0.005654 -0.004389 0.005021 16.14816 3.18589 6.59932 -0.005654 -0.004389 -0.005021 6.25809 4.97259 6.70754 -0.005654 0.004389 -0.005021 12.60401 4.97259 2.65997 0.005654 0.004389 0.005021 13.04469 0.00000 7.63259 -0.028569 -0.000000 0.024344 5.81741 0.00000 1.73492 0.028569 -0.000000 -0.024344 12.08307 0.00000 8.91754 0.018266 -0.000000 0.021436 6.77903 0.00000 0.44997 -0.018266 -0.000000 -0.021436 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6688972839 eV energy without entropy= -688.6688972839 energy(sigma->0) = -688.66889728 d Force = 0.2217270E-02[ 0.195E-02, 0.248E-02] d Energy = 0.2249106E-02-0.318E-04 d Force = 0.1624273E+01[ 0.163E+01, 0.162E+01] d Ewald = 0.2148914E+01-0.525E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002249 1 .order -0.002216 -0.002472 -0.001960 (g-gl).g = 0.164E-01 g.g = 0.162E-01 gl.gl = 0.125E-01 g(Force) = 0.159E-01 g(Stress)= 0.350E-03 ortho = 0.144E-03 gamma = 1.30858 trial = 0.15073 opt step = 0.60292 (harmonic = 0.72746) maximal distance =0.01444372 next E = -688.672613 (d E = -0.00596) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3387014E-02 (-0.2731100E+00) number of electron 560.0000031 magnetization augmentation part 35.1608331 magnetization free energy = -0.676358779453E+03 energy without entropy= -0.676358779453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5355205E-02 (-0.6213216E-02) number of electron 560.0000031 magnetization augmentation part 35.1670096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.676364134658E+03 energy without entropy= -0.676364134658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3384627E-03 (-0.1169996E-03) number of electron 560.0000031 magnetization augmentation part 35.1678010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 1.0401 1.9184 free energy = -0.676363796195E+03 energy without entropy= -0.676363796195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7825882E-04 (-0.8739162E-04) number of electron 560.0000031 magnetization augmentation part 35.1666616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 2.1965 0.9870 0.9870 free energy = -0.676363717936E+03 energy without entropy= -0.676363717936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1130182E-05 (-0.1513491E-04) number of electron 560.0000031 magnetization augmentation part 35.1663942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.3859 1.0945 1.0945 0.8245 free energy = -0.676363716806E+03 energy without entropy= -0.676363716806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8582865E-06 (-0.3651901E-05) number of electron 560.0000031 magnetization augmentation part 35.1663942 magnetization free energy = -0.676363717665E+03 energy without entropy= -0.676363717665E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5942 2 -35.5942 3 -35.3314 4 -35.3314 5 -35.1517 6 -35.1517 7 -35.1517 8 -35.1517 9 -39.2743 10 -39.8282 11 -39.1399 12 -39.1399 13 -39.0594 14 -39.0594 15 -39.0594 16 -39.0594 17 -95.0778 18 -95.0778 19 -95.0778 20 -95.0778 21 -94.9057 22 -94.9057 23 -94.9057 24 -94.9057 25 -93.9369 26 -93.9369 27 -93.6383 28 -93.6383 29 -93.3646 30 -93.3646 31 -93.3646 32 -93.3646 33 -74.4387 34 -74.4387 35 -74.4387 36 -74.4387 37 -74.5244 38 -74.5244 39 -74.5244 40 -74.5244 41 -74.5796 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-0.003972 -0.000032 0.001784 16.14928 3.18629 6.59577 0.003972 -0.000032 -0.001784 6.25759 4.96999 6.70531 0.003972 0.000032 -0.001784 12.60634 4.96999 2.65915 -0.003972 0.000032 0.001784 13.04707 0.00000 7.63286 -0.009562 0.000000 0.019944 5.81685 0.00000 1.73161 0.009562 0.000000 -0.019944 12.08324 0.00000 8.91656 0.024235 0.000000 0.019001 6.78068 0.00000 0.44791 -0.024235 0.000000 -0.019001 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6733225956 eV energy without entropy= -688.6733225956 energy(sigma->0) = -688.67332260 d Force = 0.4140582E-02[ 0.243E-02, 0.585E-02] d Energy = 0.4425312E-02-0.285E-03 d Force = 0.4904541E+01[ 0.493E+01, 0.488E+01] d Ewald = 0.6480372E+01-0.158E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2724845E-01 (-0.1090346E+01) number of electron 560.0000036 magnetization augmentation part 35.1465225 magnetization free energy = -0.676336468361E+03 energy without entropy= -0.676336468361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2139487E-01 (-0.2482918E-01) number of electron 560.0000036 magnetization augmentation part 35.1591606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.676357863227E+03 energy without entropy= -0.676357863227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1342125E-02 (-0.4618415E-03) number of electron 560.0000036 magnetization augmentation part 35.1602262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 1.0443 1.9086 free energy = -0.676356521101E+03 energy without entropy= -0.676356521101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3356617E-03 (-0.3426226E-03) number of electron 560.0000036 magnetization augmentation part 35.1577482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.2005 0.9861 0.9861 free energy = -0.676356185440E+03 energy without entropy= -0.676356185440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5469999E-05 (-0.5954605E-04) number of electron 560.0000036 magnetization augmentation part 35.1573041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.3882 1.0920 1.0920 0.8256 free energy = -0.676356179970E+03 energy without entropy= -0.676356179970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1997250E-07 (-0.1421520E-04) number of electron 560.0000036 magnetization augmentation part 35.1576487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 2.4947 1.0271 1.0271 1.1005 1.1005 free energy = -0.676356179990E+03 energy without entropy= -0.676356179990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.6343216E-05 (-0.1623507E-05) number of electron 560.0000036 magnetization augmentation part 35.1576487 magnetization free energy = -0.676356173647E+03 energy without entropy= -0.676356173647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6034 2 -35.6034 3 -35.3497 4 -35.3497 5 -35.1580 6 -35.1580 7 -35.1580 8 -35.1580 9 -39.2656 10 -39.8236 11 -39.1438 12 -39.1438 13 -39.0401 14 -39.0401 15 -39.0401 16 -39.0401 17 -95.0707 18 -95.0707 19 -95.0707 20 -95.0707 21 -94.9097 22 -94.9097 23 -94.9097 24 -94.9097 25 -93.9390 26 -93.9390 27 -93.6445 28 -93.6445 29 -93.3692 30 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0.031572 25.21217 5.16360 5.98258 -0.034248 0.134430 0.031572 13.44533 5.16360 3.15141 0.034248 0.134430 -0.031572 12.10570 0.00000 7.93391 -0.020885 -0.000000 0.017995 6.76187 0.00000 1.42448 0.020885 -0.000000 -0.017995 1.81831 0.00000 1.99908 -0.177802 -0.000000 0.094746 17.04927 0.00000 7.35930 0.177802 -0.000000 -0.094746 0.85666 0.00000 3.18760 -0.020356 -0.000000 -0.066510 18.01091 0.00000 6.17079 0.020356 -0.000000 0.066510 10.78048 0.00000 7.09063 -0.002914 -0.000000 -0.007340 8.08710 0.00000 2.26776 0.002914 -0.000000 0.007340 9.28613 0.00000 7.50156 -0.029376 -0.000000 -0.030715 9.58145 0.00000 1.85682 0.029376 -0.000000 0.030715 4.24439 2.46730 6.89677 0.005432 0.024544 -0.028136 14.62318 2.46730 2.46162 -0.005432 0.024544 0.028136 24.51815 5.68458 2.34942 -0.005432 -0.024544 0.028136 14.13935 5.68458 6.78457 0.005432 -0.024544 -0.028136 3.03612 2.08150 5.93106 0.004041 0.004860 -0.021968 15.83145 2.08150 3.42733 -0.004041 0.004860 0.021968 25.72642 6.07038 3.31513 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2.01169 6.21210 0.003742 0.129764 -0.009774 25.08626 6.14019 6.09990 0.003742 -0.129764 -0.009774 13.57125 6.14019 3.03409 -0.003742 -0.129764 0.009774 22.50596 3.18711 2.54532 -0.023840 0.008506 -0.004655 16.15154 3.18711 6.58866 0.023840 0.008506 0.004655 6.25658 4.96477 6.70086 0.023840 -0.008506 0.004655 12.61100 4.96477 2.65752 -0.023840 -0.008506 -0.004655 13.05183 0.00000 7.63340 0.029093 -0.000000 0.010957 5.81574 0.00000 1.72499 -0.029093 -0.000000 -0.010957 12.08358 0.00000 8.91460 0.036018 -0.000000 0.014142 6.78400 0.00000 0.44379 -0.036018 -0.000000 -0.014142 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6715052631 eV energy without entropy= -688.6715052631 energy(sigma->0) = -688.67150526 d Force =-0.2616647E-02[-0.101E-01, 0.486E-02] d Energy =-0.1817332E-02-0.799E-03 d Force = 0.9950986E+01[ 0.100E+02, 0.986E+01] d Ewald = 0.1311069E+02-0.316E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1356737E-02 (-0.4288187E+00) number of electron 560.0000033 magnetization augmentation part 35.1709986 magnetization free energy = -0.676354823253E+03 energy without entropy= -0.676354823253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8407851E-02 (-0.9663856E-02) number of electron 560.0000033 magnetization augmentation part 35.1634952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 0.9637 free energy = -0.676363231104E+03 energy without entropy= -0.676363231104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5301512E-03 (-0.1831651E-03) number of electron 560.0000033 magnetization augmentation part 35.1613928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 1.0418 1.8911 free energy = -0.676362700953E+03 energy without entropy= -0.676362700953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1169318E-03 (-0.1270129E-03) number of electron 560.0000033 magnetization augmentation part 35.1624832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.1791 0.9957 0.9957 free energy = -0.676362584021E+03 energy without entropy= -0.676362584021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4015637E-05 (-0.2107045E-04) number of electron 560.0000033 magnetization augmentation part 35.1627511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 2.3572 1.1074 1.1074 0.8259 free energy = -0.676362580005E+03 energy without entropy= -0.676362580005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1473447E-05 (-0.4594232E-05) number of electron 560.0000033 magnetization augmentation part 35.1627511 magnetization free energy = -0.676362578532E+03 energy without entropy= -0.676362578532E+03 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0.00000 303 7.4468 0.00000 304 7.4686 0.00000 305 7.5261 0.00000 306 7.5659 0.00000 307 7.6172 0.00000 308 7.6266 0.00000 309 7.6817 0.00000 310 7.7479 0.00000 311 7.7714 0.00000 312 7.7917 0.00000 313 7.8164 0.00000 314 7.8623 0.00000 315 7.8652 0.00000 316 7.8828 0.00000 317 7.9390 0.00000 318 7.9579 0.00000 319 7.9795 0.00000 320 7.9904 0.00000 321 8.0148 0.00000 322 8.0328 0.00000 323 8.0806 0.00000 324 8.1390 0.00000 325 8.1454 0.00000 326 8.2258 0.00000 327 8.2553 0.00000 328 8.2604 0.00000 329 8.2637 0.00000 330 8.3770 0.00000 331 8.3921 0.00000 332 8.3963 0.00000 333 8.4516 0.00000 334 8.4685 0.00000 335 8.4794 0.00000 336 8.5494 0.00000 337 8.5536 0.00000 338 8.5544 0.00000 339 8.5847 0.00000 340 8.5872 0.00000 341 8.6507 0.00000 342 8.6765 0.00000 343 8.6817 0.00000 344 8.7075 0.00000 345 8.7495 0.00000 346 8.7970 0.00000 347 8.8274 0.00000 348 8.8334 0.00000 349 8.8488 0.00000 350 8.8993 0.00000 351 8.9413 0.00000 352 8.9524 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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-0.004281 0.000000 -0.016898 12.08336 0.00000 8.91583 0.028273 0.000000 0.017196 6.78192 0.00000 0.44637 -0.028273 0.000000 -0.017196 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6743173141 eV energy without entropy= -688.6743173141 energy(sigma->0) = -688.67431731 d Force = 0.3365740E-02[ 0.398E-03, 0.633E-02] d Energy = 0.2812051E-02 0.554E-03 d Force =-0.6270836E+01[-0.623E+01,-0.631E+01] d Ewald =-0.8252372E+01 0.198E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9688184E-04 (-0.4197359E-01) number of electron 560.0000034 magnetization augmentation part 35.1583581 magnetization free energy = -0.676362676887E+03 energy without entropy= -0.676362676887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7765732E-03 (-0.9645777E-03) number of electron 560.0000034 magnetization augmentation part 35.1623422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 0.9801 free energy = -0.676363453460E+03 energy without entropy= -0.676363453460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6986798E-04 (-0.2280273E-04) number of electron 560.0000034 magnetization augmentation part 35.1638847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 1.0779 1.7313 free energy = -0.676363383592E+03 energy without entropy= -0.676363383592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1460470E-04 (-0.1169521E-04) number of electron 560.0000034 magnetization augmentation part 35.1634064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 2.1933 1.0318 1.0318 free energy = -0.676363368988E+03 energy without entropy= -0.676363368988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1714201E-05 (-0.1812472E-05) number of electron 560.0000034 magnetization augmentation part 35.1634064 magnetization free energy = -0.676363370702E+03 energy without entropy= -0.676363370702E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5979 2 -35.5979 3 -35.3398 4 -35.3398 5 -35.1539 6 -35.1539 7 -35.1539 8 -35.1539 9 -39.2649 10 -39.8251 11 -39.1412 12 -39.1412 13 -39.0518 14 -39.0518 15 -39.0518 16 -39.0518 17 -95.0745 18 -95.0745 19 -95.0745 20 -95.0745 21 -94.9057 22 -94.9057 23 -94.9057 24 -94.9057 25 -93.9337 26 -93.9337 27 -93.6423 28 -93.6423 29 -93.3672 30 -93.3672 31 -93.3672 32 -93.3672 33 -74.4362 34 -74.4362 35 -74.4362 36 -74.4362 37 -74.5168 38 -74.5168 39 -74.5168 40 -74.5168 41 -74.5680 42 -74.5680 43 -74.5680 44 -74.5680 45 -74.7242 46 -74.7242 47 -74.7242 48 -74.7242 49 -74.6117 50 -74.6117 51 -74.6117 52 -74.6117 53 -74.5327 54 -74.5327 55 -74.5327 56 -74.5327 57 -74.6496 58 -74.6496 59 -74.6496 60 -74.6496 61 -74.2281 62 -74.2281 63 -74.2281 64 -74.2281 65 -75.7585 66 -75.7585 67 -75.1367 68 -75.1367 69 -75.2879 70 -75.2879 71 -75.2879 72 -75.2879 73 -74.8765 74 -74.8765 75 -74.8765 76 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occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.005 -0.048 0.000 0.005 0.049 0.000 0.000 0.001 -0.000 0.001 -0.007 0.202 0.000 0.045 0.116 0.000 -0.041 -0.087 0.000 0.000 0.000 -0.001 -0.002 0.000 0.000 3.304 0.000 0.000 -1.270 0.000 0.000 0.042 0.001 0.000 0.000 0.000 -0.005 0.045 0.000 3.079 -0.034 0.000 -1.089 0.038 0.000 0.000 0.030 -0.008 -0.008 -0.048 0.116 0.000 -0.034 3.113 0.000 0.038 -1.118 0.000 0.000 -0.035 -0.020 0.017 0.000 0.000 -1.270 0.000 0.000 1.247 0.000 0.000 -0.033 -0.002 0.000 0.000 0.000 0.005 -0.041 0.000 -1.089 0.038 0.000 1.109 -0.042 0.000 0.000 -0.025 0.011 0.007 0.049 -0.087 0.000 0.038 -1.118 0.000 -0.042 1.133 0.000 0.000 0.028 0.018 -0.011 0.000 0.000 0.042 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.002 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 0.000 0.000 0.030 -0.035 0.000 -0.025 0.028 0.000 0.000 0.005 0.001 -0.001 -0.000 -0.001 0.000 -0.008 -0.020 0.000 0.011 0.018 0.000 0.000 0.001 0.003 -0.000 0.001 -0.002 0.000 -0.008 0.017 0.000 0.007 -0.011 0.000 0.000 -0.001 -0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.31351 E6 (eV) : -5.7315 E8 (eV) : -6.5820 % E8 : 53.45 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1118.08187 1118.08187 1118.08187 Ewald -5199.46832 -7854.82369 -7513.00599 0.00000 0.00000 346.02860 Hartree 5899.34720 4132.92011 4330.76983 -0.00001 -0.00004 323.22358 E(xc) -2506.78659 -2511.81433 -2510.08981 0.00012 0.00002 0.60213 Local -8918.26250 -4686.60715 -5131.88351 0.00121 0.00005 -689.70186 n-local -685.64485 -694.56601 -691.98537 0.00241 -0.00089 -2.30334 augment 156.75822 168.07924 161.32097 -0.00066 -0.00030 2.37571 Kinetic 10145.44624 10337.90338 10245.15519 0.06772 0.00296 19.83008 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.40843 -9.75601 -9.02967 0.00000 -0.00000 -0.27939 ------------------------------------------------------------------------------------- Total 0.06284 -0.58257 -0.66649 0.00000 0.00000 -0.22449 in kB 0.06519 -0.60438 -0.69143 0.00000 0.00000 -0.23289 external pressure = -0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1544.37 direct lattice vectors reciprocal lattice vectors 19.787234299 0.000000000 -0.222386573 0.050592297 -0.061323244 0.004863746 9.893617150 8.153515197 -0.111193286 0.000000000 0.122646488 0.000000000 -0.921250070 0.000000000 9.582769718 0.001174091 0.000000000 0.104466836 length of vectors 19.788483949 12.820913942 9.626950564 0.079647830 0.122646488 0.104473433 FORCES acting on ions electron-ion 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5.72668 0.022242 -0.003509 -0.010914 18.31268 1.79096 3.41131 -0.022242 -0.003509 0.010914 8.41907 6.36256 3.52251 -0.022242 0.003509 0.010914 10.44692 6.36256 5.83788 0.022242 0.003509 -0.010914 19.24442 1.50237 6.80290 -0.028088 -0.006895 0.004749 19.40880 1.50237 2.33509 0.028088 -0.006895 -0.004749 9.51518 6.65114 2.44629 0.028088 0.006895 -0.004749 9.35081 6.65114 6.91410 -0.028088 0.006895 0.004749 3.67548 2.01238 3.14774 0.003514 0.061298 0.000016 15.19050 2.01238 6.21265 -0.003514 0.061298 -0.000016 25.08412 6.14114 6.10145 -0.003514 -0.061298 -0.000016 13.56910 6.14114 3.03654 0.003514 -0.061298 0.000016 22.50258 3.18668 2.54675 -0.006126 0.001448 0.001824 16.15064 3.18668 6.59124 0.006126 0.001448 -0.001824 6.25702 4.96684 6.70244 0.006126 -0.001448 -0.001824 12.60897 4.96684 2.65795 -0.006126 -0.001448 0.001824 13.04978 0.00000 7.63279 0.014169 -0.000000 0.013375 5.81620 0.00000 1.72759 -0.014169 -0.000000 -0.013375 12.08353 0.00000 8.91503 0.030269 -0.000000 0.013620 6.78246 0.00000 0.44535 -0.030269 -0.000000 -0.013620 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6768815294 eV energy without entropy= -688.6768815294 energy(sigma->0) = -688.67688153 d Force = 0.2400907E-02[ 0.207E-02, 0.273E-02] d Energy = 0.2564215E-02-0.163E-03 d Force = 0.5911674E+00[ 0.595E+00, 0.587E+00] d Ewald = 0.1704795E+01-0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002564 1 .order -0.002583 -0.002939 -0.002227 (g-gl).g = 0.263E-01 g.g = 0.263E-01 gl.gl = 0.162E-01 g(Force) = 0.257E-01 g(Stress)= 0.605E-03 ortho = 0.974E-04 gamma = 1.62118 trial = 0.11090 opt step = 0.44359 (harmonic = 0.45763) maximal distance =0.01827198 next E = -688.680382 (d E = -0.00607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8074840E-02 (-0.3783284E+00) number of electron 560.0000035 magnetization augmentation part 35.1501857 magnetization free energy = -0.676355294148E+03 energy without entropy= -0.676355294148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7089838E-02 (-0.8768067E-02) number of electron 560.0000035 magnetization augmentation part 35.1618823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 0.9882 free energy = -0.676362383986E+03 energy without entropy= -0.676362383986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5831591E-03 (-0.2033211E-03) number of electron 560.0000035 magnetization augmentation part 35.1660843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 1.0724 1.7511 free energy = -0.676361800827E+03 energy without entropy= -0.676361800827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1132729E-03 (-0.1024399E-03) number of electron 560.0000035 magnetization augmentation part 35.1645326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 2.1947 1.0355 1.0355 free energy = -0.676361687554E+03 energy without entropy= -0.676361687554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.1059080E-04 (-0.1797313E-04) number of electron 560.0000035 magnetization augmentation part 35.1638862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.4105 1.0979 1.0979 0.8326 free energy = -0.676361698145E+03 energy without entropy= -0.676361698145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) :-0.3425317E-05 (-0.2294420E-05) number of electron 560.0000035 magnetization augmentation part 35.1638862 magnetization free energy = -0.676361701570E+03 energy without entropy= -0.676361701570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.31882 E6 (eV) : -5.7326 E8 (eV) : -6.5862 % E8 : 53.46 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1118.50627 1118.50627 1118.50627 Ewald -5211.28821 -7853.00091 -7508.17364 -0.00000 0.00000 343.35247 Hartree 5895.06153 4133.29160 4330.96281 -0.00001 -0.00005 322.06014 E(xc) -2506.84625 -2511.85753 -2510.11397 0.00012 0.00002 0.59543 Local -8903.80650 -4688.61189 -5136.73237 0.00120 0.00006 -685.88867 n-local -685.91725 -694.44792 -691.75195 0.00266 -0.00094 -2.33524 augment 156.78382 168.05670 161.32434 -0.00065 -0.00028 2.39609 Kinetic 10146.65844 10337.64378 10244.98125 0.06764 0.00287 20.20942 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.40449 -9.75973 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1.79350 3.41055 0.000826 0.004393 -0.003917 8.41924 6.35664 3.52371 0.000826 -0.004393 -0.003917 10.44884 6.35664 5.83122 -0.000826 -0.004393 0.003917 19.24657 1.49763 6.79347 -0.001220 0.047057 -0.038090 19.41297 1.49763 2.33513 0.001220 0.047057 0.038090 9.51724 6.65251 2.44829 0.001220 -0.047057 0.038090 9.35084 6.65251 6.90664 -0.001220 -0.047057 -0.038090 3.67651 2.01305 3.14504 0.012513 0.002329 -0.007934 15.19158 2.01305 6.20989 -0.012513 0.002329 0.007934 25.08730 6.13709 6.09672 -0.012513 -0.002329 0.007934 13.57224 6.13709 3.03187 0.012513 -0.002329 -0.007934 22.50737 3.18692 2.54298 0.011801 -0.003998 0.009160 16.15217 3.18692 6.58561 -0.011801 -0.003998 -0.009160 6.25644 4.96322 6.69878 -0.011801 0.003998 -0.009160 12.61164 4.96322 2.65615 0.011801 0.003998 0.009160 13.05259 0.00000 7.63199 0.042608 0.000000 0.003594 5.81549 0.00000 1.72294 -0.042608 0.000000 -0.003594 12.08401 0.00000 8.91264 0.035913 0.000000 0.002046 6.78407 0.00000 0.44229 -0.035913 0.000000 -0.002046 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6805223946 eV energy without entropy= -688.6805223946 energy(sigma->0) = -688.68052239 d Force = 0.3393313E-02[ 0.568E-03, 0.622E-02] d Energy = 0.3640865E-02-0.248E-03 d Force = 0.1824100E+01[ 0.186E+01, 0.179E+01] d Ewald = 0.5164850E+01-0.334E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3224841E-03 (-0.1702327E-01) number of electron 560.0000034 magnetization augmentation part 35.1626080 magnetization free energy = -0.676362020629E+03 energy without entropy= -0.676362020629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3423569E-03 (-0.4243502E-03) number of electron 560.0000034 magnetization augmentation part 35.1650864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 1.0995 free energy = -0.676362362986E+03 energy without entropy= -0.676362362986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3605257E-04 (-0.1189945E-04) number of electron 560.0000034 magnetization augmentation part 35.1665896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 1.0465 2.0030 free energy = -0.676362326933E+03 energy without entropy= -0.676362326933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4241825E-05 (-0.5033433E-05) number of electron 560.0000034 magnetization augmentation part 35.1665896 magnetization free energy = -0.676362322691E+03 energy without entropy= -0.676362322691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5945 2 -35.5945 3 -35.3394 4 -35.3394 5 -35.1497 6 -35.1497 7 -35.1497 8 -35.1497 9 -39.2486 10 -39.8169 11 -39.1377 12 -39.1377 13 -39.0554 14 -39.0554 15 -39.0554 16 -39.0554 17 -95.0763 18 -95.0763 19 -95.0763 20 -95.0763 21 -94.8964 22 -94.8964 23 -94.8964 24 -94.8964 25 -93.9176 26 -93.9176 27 -93.6488 28 -93.6488 29 -93.3667 30 -93.3667 31 -93.3667 32 -93.3667 33 -74.4429 34 -74.4429 35 -74.4429 36 -74.4429 37 -74.5291 38 -74.5291 39 -74.5291 40 -74.5291 41 -74.5694 42 -74.5694 43 -74.5694 44 -74.5694 45 -74.7212 46 -74.7212 47 -74.7212 48 -74.7212 49 -74.6007 50 -74.6007 51 -74.6007 52 -74.6007 53 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----------------------------------------------------------------------------------------------- -.267E-09 -.255E-09 0.248E-09 0.163E-12 -.192E-12 -.213E-12 -.284E-13 0.355E-13 0.000E+00 0.246E-10 0.647E-10 0.104E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30028 0.00000 3.89872 0.013936 0.000000 0.022897 5.56797 0.00000 5.45528 -0.013936 0.000000 -0.022897 2.87219 0.00000 8.73393 -0.004048 0.000000 0.004920 15.99606 0.00000 0.62007 0.004048 0.000000 -0.004920 22.86173 5.01984 7.85808 -0.005322 0.011589 0.008390 15.79846 5.01984 1.26896 0.005322 0.011589 -0.008390 5.90249 3.12955 1.38244 0.005322 -0.011589 -0.008390 12.96576 3.12955 7.97156 -0.005322 -0.011589 0.008390 9.43412 0.00000 4.67700 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.48614 4.07469 4.73374 0.000000 0.000000 -0.000000 14.38211 4.07469 4.62026 0.000000 0.000000 -0.000000 19.55871 4.03611 2.15605 0.010408 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0.030241 0.004908 0.010362 20.31752 3.79252 8.57254 0.043039 0.000958 -0.007937 18.34267 3.79252 0.55450 -0.043039 0.000958 0.007937 8.44670 4.35686 0.66798 -0.043039 -0.000958 0.007937 10.42155 4.35686 8.68602 0.043039 -0.000958 -0.007937 20.80858 4.30936 3.78390 0.006073 -0.012380 -0.005699 17.85162 4.30936 5.34315 -0.006073 -0.012380 0.005699 7.95564 3.84003 5.45662 -0.006073 0.012380 0.005699 10.91260 3.84003 3.89737 0.006073 0.012380 -0.005699 20.68446 5.12495 6.06552 -0.002501 -0.017769 -0.006308 17.97573 5.12495 3.06153 0.002501 -0.017769 0.006308 8.07976 3.02444 3.17500 0.002501 0.017769 0.006308 10.78849 3.02444 6.17899 -0.002501 0.017769 -0.006308 20.78020 6.71457 4.20152 0.009065 -0.013110 0.005201 17.88000 6.71457 4.92552 -0.009065 -0.013110 -0.005201 7.98402 1.43482 5.03900 -0.009065 0.013110 -0.005201 10.88422 1.43482 4.31500 0.009065 0.013110 0.005201 20.28667 1.39279 9.02759 -0.009262 0.008456 -0.002127 18.37353 1.39279 0.09946 0.009262 0.008456 0.002127 8.47755 6.75660 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0.026302 18.44459 6.38991 6.84964 -0.030612 -0.001125 -0.026302 8.54862 1.75948 6.96312 -0.030612 0.001125 -0.026302 10.31963 1.75948 2.39088 0.030612 0.001125 0.026302 20.34505 1.79401 5.71655 -0.011500 0.008697 0.010228 18.31514 1.79401 3.41050 0.011500 0.008697 -0.010228 8.41917 6.35537 3.52397 0.011500 -0.008697 -0.010228 10.44908 6.35537 5.83002 -0.011500 -0.008697 0.010228 19.24670 1.49710 6.79145 -0.006020 0.036453 -0.025481 19.41349 1.49710 2.33560 0.006020 0.036453 0.025481 9.51752 6.65229 2.44907 0.006020 -0.036453 0.025481 9.35073 6.65229 6.90492 -0.006020 -0.036453 -0.025481 3.67677 2.01317 3.14447 0.012884 -0.005954 -0.009647 15.19147 2.01317 6.20952 -0.012884 -0.005954 0.009647 25.08745 6.13622 6.09605 -0.012884 0.005954 0.009647 13.57275 6.13622 3.03100 0.012884 0.005954 -0.009647 22.50805 3.18690 2.54249 -0.000899 -0.001933 0.000865 16.15215 3.18690 6.58455 0.000899 -0.001933 -0.000865 6.25617 4.96249 6.69803 0.000899 0.001933 -0.000865 12.61207 4.96249 2.65597 -0.000899 0.001933 0.000865 13.05334 0.00000 7.63195 0.024014 0.000000 0.007332 5.81491 0.00000 1.72205 -0.024014 0.000000 -0.007332 12.08428 0.00000 8.91226 0.034096 0.000000 0.015726 6.78397 0.00000 0.44173 -0.034096 0.000000 -0.015726 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6823747798 eV energy without entropy= -688.6823747798 energy(sigma->0) = -688.68237478 d Force = 0.1827962E-02[ 0.146E-02, 0.219E-02] d Energy = 0.1852385E-02-0.244E-04 d Force =-0.1215444E+01[-0.122E+01,-0.122E+01] d Ewald =-0.3704727E+00-0.845E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001852 1 .order -0.001828 -0.002197 -0.001458 (g-gl).g = 0.959E-02 g.g = 0.118E-01 gl.gl = 0.263E-01 g(Force) = 0.117E-01 g(Stress)= 0.454E-04 ortho = 0.165E-02 gamma = 0.36399 trial = 0.17743 opt step = 0.52790 (harmonic = 0.52790) maximal distance =0.00870845 next E = -688.683790 (d E = -0.00327) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1998655E-02 (-0.6625666E-01) number of electron 560.0000033 magnetization augmentation part 35.1638856 magnetization free energy = -0.676360328278E+03 energy without entropy= -0.676360328278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1314073E-02 (-0.1640014E-02) number of electron 560.0000033 magnetization augmentation part 35.1688300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 1.1087 free energy = -0.676361642351E+03 energy without entropy= -0.676361642351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1426325E-03 (-0.4652027E-04) number of electron 560.0000033 magnetization augmentation part 35.1717533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 1.0419 2.0115 free energy = -0.676361499718E+03 energy without entropy= -0.676361499718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1650305E-04 (-0.1953898E-04) number of electron 560.0000033 magnetization augmentation part 35.1713055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 2.3555 1.0582 1.0582 free energy = -0.676361483215E+03 energy without entropy= -0.676361483215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1219028E-05 (-0.3788313E-05) number of electron 560.0000033 magnetization augmentation part 35.1713055 magnetization free energy = -0.676361484434E+03 energy without entropy= -0.676361484434E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5916 2 -35.5916 3 -35.3415 4 -35.3415 5 -35.1515 6 -35.1515 7 -35.1515 8 -35.1515 9 -39.2388 10 -39.8105 11 -39.1355 12 -39.1355 13 -39.0558 14 -39.0558 15 -39.0558 16 -39.0558 17 -95.0777 18 -95.0777 19 -95.0777 20 -95.0777 21 -94.8886 22 -94.8886 23 -94.8886 24 -94.8886 25 -93.9146 26 -93.9146 27 -93.6540 28 -93.6540 29 -93.3648 30 -93.3648 31 -93.3648 32 -93.3648 33 -74.4348 34 -74.4348 35 -74.4348 36 -74.4348 37 -74.5328 38 -74.5328 39 -74.5328 40 -74.5328 41 -74.5860 42 -74.5860 43 -74.5860 44 -74.5860 45 -74.7166 46 -74.7166 47 -74.7166 48 -74.7166 49 -74.5937 50 -74.5937 51 -74.5937 52 -74.5937 53 -74.5224 54 -74.5224 55 -74.5224 56 -74.5224 57 -74.6361 58 -74.6361 59 -74.6361 60 -74.6361 61 -74.2096 62 -74.2097 63 -74.2096 64 -74.2097 65 -75.7714 66 -75.7714 67 -75.0801 68 -75.0801 69 -75.2892 70 -75.2892 71 -75.2892 72 -75.2892 73 -74.8642 74 -74.8642 75 -74.8642 76 -74.8642 77 -75.2041 78 -75.2041 79 -75.2041 80 -75.2041 81 -75.1020 82 -75.1020 83 -75.1020 84 -75.1020 85 -75.1210 86 -75.1210 87 -39.0972 88 -39.0972 89 -39.4611 90 -39.4611 91 -38.0248 92 -38.0248 93 -39.2302 94 -39.2302 95 -38.3722 96 -38.3722 97 -38.3722 98 -38.3722 99 -38.9487 100 -38.9487 101 -38.9487 102 -38.9487 103 -38.1921 104 -38.1919 105 -38.1921 106 -38.1919 107 -38.6409 108 -38.6409 109 -38.6409 110 -38.6409 111 -38.8415 112 -38.8415 113 -38.8415 114 -38.8415 115 -38.9111 116 -38.9111 117 -38.9111 118 -38.9111 119 -38.6342 120 -38.6342 121 -38.6342 122 -38.6342 123 -38.3829 124 -38.3828 125 -38.3829 126 -38.3828 127 -38.5652 128 -38.5652 129 -38.7906 130 -38.7906 E-fermi : -0.3004 XC(G=0): -8.4888 alpha+bet : -7.6338 Fermi energy: -0.3004266600 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3075 2.00000 2 -28.3074 2.00000 3 -28.0686 2.00000 4 -28.0686 2.00000 5 -27.8776 2.00000 6 -27.8776 2.00000 7 -27.8702 2.00000 8 -27.8702 2.00000 9 -23.4869 2.00000 10 -23.4785 2.00000 11 -23.4229 2.00000 12 -23.4206 2.00000 13 -23.2972 2.00000 14 -23.2889 2.00000 15 -23.2363 2.00000 16 -23.2298 2.00000 17 -20.4917 2.00000 18 -20.4811 2.00000 19 -20.0804 2.00000 20 -20.0642 2.00000 21 -19.9732 2.00000 22 -19.9706 2.00000 23 -19.9308 2.00000 24 -19.8991 2.00000 25 -19.8962 2.00000 26 -19.8929 2.00000 27 -19.8629 2.00000 28 -19.8373 2.00000 29 -19.7706 2.00000 30 -19.7682 2.00000 31 -19.7334 2.00000 32 -19.7277 2.00000 33 -19.6901 2.00000 34 -19.6827 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0.013143 25.08772 6.13449 6.09472 -0.013595 0.021779 0.013143 13.57376 6.13449 3.02926 0.013595 0.021779 -0.013143 22.50938 3.18685 2.54152 -0.025668 0.002144 -0.015814 16.15210 3.18685 6.58246 0.025668 0.002144 0.015814 6.25565 4.96106 6.69654 0.025668 -0.002144 0.015814 12.61292 4.96106 2.65561 -0.025668 -0.002144 -0.015814 13.05482 0.00000 7.63187 -0.011767 0.000000 0.014573 5.81375 0.00000 1.72029 0.011767 0.000000 -0.014573 12.08480 0.00000 8.91153 0.030581 0.000000 0.043478 6.78377 0.00000 0.44062 -0.030581 0.000000 -0.043478 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6839680478 eV energy without entropy= -688.6839680478 energy(sigma->0) = -688.68396805 d Force = 0.1598358E-02[ 0.306E-03, 0.289E-02] d Energy = 0.1593268E-02 0.509E-05 d Force =-0.2402008E+01[-0.240E+01,-0.240E+01] d Ewald =-0.7325346E+00-0.167E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1322480E-02 (-0.2537948E-01) number of electron 560.0000031 magnetization augmentation part 35.1693312 magnetization free energy = -0.676362805695E+03 energy without entropy= -0.676362805695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4933756E-03 (-0.5645118E-03) number of electron 560.0000031 magnetization augmentation part 35.1698289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 0.9688 free energy = -0.676363299071E+03 energy without entropy= -0.676363299071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3278738E-04 (-0.1149483E-04) number of electron 560.0000031 magnetization augmentation part 35.1702773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 1.0254 1.9069 free energy = -0.676363266284E+03 energy without entropy= -0.676363266284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6458991E-05 (-0.7466543E-05) number of electron 560.0000031 magnetization augmentation part 35.1702773 magnetization free energy = -0.676363259825E+03 energy without entropy= -0.676363259825E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5930 2 -35.5930 3 -35.3423 4 -35.3423 5 -35.1505 6 -35.1505 7 -35.1505 8 -35.1505 9 -39.2391 10 -39.8111 11 -39.1373 12 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0.001411 -0.011206 21.72114 2.73087 -0.09198 -0.036479 0.001411 0.011206 11.82404 5.41624 0.02237 -0.036479 -0.001411 0.011206 7.04551 5.41624 9.32936 0.036479 -0.001411 -0.011206 3.97456 0.00000 2.50176 -0.007592 -0.000000 -0.022111 14.89499 0.00000 6.84997 0.007592 -0.000000 0.022111 2.05300 0.00000 5.58831 0.003617 -0.000000 0.015385 16.81656 0.00000 3.76342 -0.003617 -0.000000 -0.015385 23.24093 6.36044 1.03028 0.030593 -0.001451 0.007745 15.42283 6.36044 8.09275 -0.030593 -0.001451 -0.007745 5.52573 1.78667 8.20710 -0.030593 0.001451 -0.007745 13.34382 1.78667 1.14463 0.030593 0.001451 0.007745 20.32012 3.79232 8.57122 0.014328 0.024230 -0.045928 18.34364 3.79232 0.55181 -0.014328 0.024230 0.045928 8.44653 4.35479 0.66616 -0.014328 -0.024230 0.045928 10.42302 4.35479 8.68557 0.014328 -0.024230 -0.045928 20.81126 4.30637 3.78215 0.008816 -0.002024 0.014116 17.85250 4.30637 5.34089 -0.008816 -0.002024 -0.014116 7.95540 3.84074 5.45524 -0.008816 0.002024 -0.014116 10.91415 3.84074 3.89650 0.008816 0.002024 0.014116 20.68575 5.12420 6.06285 -0.021334 -0.026168 0.028558 17.97801 5.12420 3.06019 0.021334 -0.026168 -0.028558 8.08091 3.02291 3.17453 0.021334 0.026168 -0.028558 10.78864 3.02291 6.17720 -0.021334 0.026168 0.028558 20.78251 6.71223 4.19712 -0.000568 -0.024657 0.014171 17.88125 6.71223 4.92591 0.000568 -0.024657 -0.014171 7.98415 1.43488 5.04026 0.000568 0.024657 -0.014171 10.88541 1.43488 4.31147 -0.000568 0.024657 0.014171 20.28727 1.39289 9.02320 -0.013383 -0.018873 -0.003774 18.37649 1.39289 0.09983 0.013383 -0.018873 0.003774 8.47938 6.75421 0.21418 0.013383 0.018873 0.003774 10.39017 6.75421 9.13755 -0.013383 0.018873 -0.003774 21.19940 3.00383 1.28408 0.016454 0.017179 0.030145 17.46436 3.00383 7.83896 -0.016454 0.017179 -0.030145 7.56725 5.14328 7.95331 -0.016454 -0.017179 -0.030145 11.30230 5.14328 1.39843 0.016454 -0.017179 0.030145 22.72393 5.43520 4.78200 -0.029731 -0.018797 0.019631 15.93983 5.43520 4.34103 0.029731 -0.018797 -0.019631 6.04272 2.71191 4.45538 0.029731 0.018797 -0.019631 12.82683 2.71191 4.89635 -0.029731 0.018797 0.019631 3.39724 2.68690 0.13657 0.079112 0.006893 0.006598 15.47231 2.68690 9.21517 -0.079112 0.006893 -0.006598 25.36941 5.46021 9.10082 -0.079112 -0.006893 -0.006598 13.29435 5.46021 0.02222 0.079112 -0.006893 0.006598 0.84377 0.00000 2.20335 -0.091204 -0.000000 0.029975 18.02578 0.00000 7.14838 0.091204 -0.000000 -0.029975 9.85352 0.00000 6.70149 0.003981 -0.000000 -0.014905 9.01603 0.00000 2.65024 -0.003981 -0.000000 0.014905 3.61913 2.82406 6.18747 -0.023373 -0.019101 -0.022164 15.25042 2.82406 3.16426 0.023373 -0.019101 0.022164 25.14753 5.32305 3.04991 0.023373 0.019101 0.022164 13.51623 5.32305 6.07312 -0.023373 0.019101 -0.022164 20.23787 5.87168 1.44235 0.011844 0.012583 0.023585 18.42589 5.87168 7.68069 -0.011844 0.012583 -0.023585 8.52879 2.27543 7.79504 -0.011844 -0.012583 -0.023585 10.34077 2.27543 1.55670 0.011844 -0.012583 0.023585 19.56408 2.17921 6.16000 0.020278 0.020549 -0.028066 19.09968 2.17921 2.96304 -0.020278 0.020549 0.028066 9.20257 5.96790 3.07738 -0.020278 -0.020549 0.028066 9.66698 5.96790 6.27435 0.020278 -0.020549 -0.028066 3.55251 2.98657 3.25939 0.017720 0.017180 0.000206 15.31704 2.98657 6.09234 -0.017720 0.017180 -0.000206 25.21414 5.16054 5.97799 -0.017720 -0.017180 -0.000206 13.44961 5.16054 3.14504 0.017720 -0.017180 0.000206 12.10808 0.00000 7.93180 0.038623 -0.000000 -0.003569 6.76147 0.00000 1.41993 -0.038623 -0.000000 0.003569 1.81158 0.00000 1.99306 0.025058 -0.000000 0.063900 17.05797 0.00000 7.35867 -0.025058 -0.000000 -0.063900 0.85969 0.00000 3.18638 -0.003775 -0.000000 -0.021884 18.00987 0.00000 6.16535 0.003775 -0.000000 0.021884 10.78462 0.00000 7.09019 -0.034538 -0.000000 -0.022112 8.08493 0.00000 2.26154 0.034538 -0.000000 0.022112 9.28548 0.00000 7.49141 -0.016070 -0.000000 -0.029007 9.58407 0.00000 1.86033 0.016070 -0.000000 0.029007 4.24376 2.46547 6.89026 0.026164 0.008270 0.004846 14.62579 2.46547 2.46147 -0.026164 0.008270 -0.004846 24.52289 5.68163 2.34712 -0.026164 -0.008270 -0.004846 14.14087 5.68163 6.77592 0.026164 -0.008270 0.004846 3.03919 2.07330 5.92430 -0.015933 -0.013944 -0.029831 15.83037 2.07330 3.42744 0.015933 -0.013944 0.029831 25.72747 6.07380 3.31309 0.015933 0.013944 0.029831 12.93629 6.07380 5.80995 -0.015933 0.013944 -0.029831 21.19137 5.89411 1.16670 -0.020822 -0.004290 -0.045221 17.47239 5.89411 7.95634 0.020822 -0.004290 0.045221 7.57529 2.25300 8.07069 0.020822 0.004290 0.045221 11.29427 2.25300 1.28105 -0.020822 0.004290 -0.045221 20.22707 6.38641 2.27959 0.030417 -0.008511 0.012464 18.43669 6.38641 6.84345 -0.030417 -0.008511 -0.012464 8.53958 1.76070 6.95780 -0.030417 0.008511 -0.012464 10.32997 1.76070 2.39393 0.030417 0.008511 0.012464 20.34706 1.79578 5.71257 -0.020104 0.010918 0.015769 18.31670 1.79578 3.41047 0.020104 0.010918 -0.015769 8.41959 6.35133 3.52482 0.020104 -0.010918 -0.015769 10.44996 6.35133 5.82692 -0.020104 -0.010918 0.015769 19.24777 1.49559 6.78565 -0.015714 0.013995 0.001903 19.41598 1.49559 2.33738 0.015714 0.013995 -0.001903 9.51888 6.65152 2.45173 0.015714 -0.013995 -0.001903 9.35067 6.65152 6.90000 -0.015714 -0.013995 0.001903 3.67790 2.01338 3.14277 0.011828 -0.012023 -0.012648 15.19165 2.01338 6.20896 -0.011828 -0.012023 0.012648 25.08875 6.13373 6.09461 -0.011828 0.012023 0.012648 13.57500 6.13373 3.02842 0.011828 0.012023 -0.012648 22.51078 3.18686 2.54116 -0.026347 0.002219 -0.017388 16.15298 3.18686 6.58187 0.026347 0.002219 0.017388 6.25588 4.96025 6.69622 0.026347 -0.002219 0.017388 12.61368 4.96025 2.65551 -0.026347 -0.002219 -0.017388 13.05612 0.00000 7.63245 -0.018027 -0.000000 0.014458 5.81343 0.00000 1.71928 0.018027 -0.000000 -0.014458 12.08593 0.00000 8.91206 0.029193 -0.000000 0.033248 6.78363 0.00000 0.43967 -0.029193 -0.000000 -0.033248 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6862479751 eV energy without entropy= -688.6862479751 energy(sigma->0) = -688.68624798 d Force = 0.2224507E-02[ 0.201E-02, 0.244E-02] d Energy = 0.2279927E-02-0.554E-04 d Force = 0.1505119E+00[ 0.153E+00, 0.148E+00] d Ewald = 0.4971792E+00-0.347E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002280 1 .order -0.002250 -0.002465 -0.002034 (g-gl).g = 0.125E-01 g.g = 0.122E-01 gl.gl = 0.118E-01 g(Force) = 0.119E-01 g(Stress)= 0.302E-03 ortho = 0.706E-03 gamma = 1.05984 trial = 0.19013 opt step = 0.76052 (harmonic = 1.08765) maximal distance =0.01439865 next E = -688.691020 (d E = -0.00705) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7637233E-03 (-0.2284429E+00) number of electron 560.0000028 magnetization augmentation part 35.1666942 magnetization free energy = -0.676362502560E+03 energy without entropy= -0.676362502560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4386424E-02 (-0.5064190E-02) number of electron 560.0000028 magnetization augmentation part 35.1684845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9685 0.9685 free energy = -0.676366888984E+03 energy without entropy= -0.676366888984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3072037E-03 (-0.1042364E-03) number of electron 560.0000028 magnetization augmentation part 35.1697741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 1.0265 1.8931 free energy = -0.676366581781E+03 energy without entropy= -0.676366581781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6174656E-04 (-0.6937608E-04) number of electron 560.0000028 magnetization augmentation part 35.1699372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.2218 0.9905 0.9905 free energy = -0.676366520034E+03 energy without entropy= -0.676366520034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2015993E-05 (-0.1168941E-04) number of electron 560.0000028 magnetization augmentation part 35.1695779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 2.3846 1.0967 1.0967 0.7742 free energy = -0.676366522050E+03 energy without entropy= -0.676366522050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.1274188E-05 (-0.2370976E-05) number of electron 560.0000028 magnetization augmentation part 35.1695779 magnetization free energy = -0.676366523324E+03 energy without entropy= -0.676366523324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5997 2 -35.5997 3 -35.3454 4 -35.3454 5 -35.1467 6 -35.1467 7 -35.1467 8 -35.1467 9 -39.2420 10 -39.8149 11 -39.1429 12 -39.1429 13 -39.0508 14 -39.0508 15 -39.0508 16 -39.0508 17 -95.0819 18 -95.0819 19 -95.0819 20 -95.0819 21 -94.8794 22 -94.8794 23 -94.8794 24 -94.8794 25 -93.9194 26 -93.9194 27 -93.6607 28 -93.6607 29 -93.3625 30 -93.3625 31 -93.3625 32 -93.3625 33 -74.4112 34 -74.4112 35 -74.4112 36 -74.4112 37 -74.5304 38 -74.5304 39 -74.5304 40 -74.5304 41 -74.5789 42 -74.5789 43 -74.5789 44 -74.5789 45 -74.7316 46 -74.7316 47 -74.7316 48 -74.7316 49 -74.6038 50 -74.6038 51 -74.6038 52 -74.6038 53 -74.5178 54 -74.5178 55 -74.5178 56 -74.5178 57 -74.6494 58 -74.6494 59 -74.6494 60 -74.6494 61 -74.1964 62 -74.1964 63 -74.1964 64 -74.1964 65 -75.7878 66 -75.7878 67 -75.0581 68 -75.0581 69 -75.2828 70 -75.2828 71 -75.2828 72 -75.2828 73 -74.8576 74 -74.8576 75 -74.8576 76 -74.8576 77 -75.2096 78 -75.2096 79 -75.2096 80 -75.2096 81 -75.1044 82 -75.1044 83 -75.1044 84 -75.1044 85 -75.1191 86 -75.1191 87 -39.1031 88 -39.1031 89 -39.4730 90 -39.4730 91 -37.9964 92 -37.9964 93 -39.1998 94 -39.1998 95 -38.3678 96 -38.3678 97 -38.3678 98 -38.3678 99 -38.9391 100 -38.9391 101 -38.9391 102 -38.9391 103 -38.1933 104 -38.1932 105 -38.1933 106 -38.1932 107 -38.6261 108 -38.6261 109 -38.6261 110 -38.6261 111 -38.8671 112 -38.8670 113 -38.8671 114 -38.8670 115 -38.9184 116 -38.9185 117 -38.9184 118 -38.9185 119 -38.6259 120 -38.6259 121 -38.6259 122 -38.6259 123 -38.3862 124 -38.3862 125 -38.3862 126 -38.3862 127 -38.5565 128 -38.5565 129 -38.7772 130 -38.7772 E-fermi : -0.3041 XC(G=0): -8.4893 alpha+bet : -7.6345 Fermi energy: -0.3041473062 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3155 2.00000 2 -28.3155 2.00000 3 -28.0724 2.00000 4 -28.0724 2.00000 5 -27.8729 2.00000 6 -27.8728 2.00000 7 -27.8655 2.00000 8 -27.8654 2.00000 9 -23.4910 2.00000 10 -23.4825 2.00000 11 -23.4274 2.00000 12 -23.4251 2.00000 13 -23.2931 2.00000 14 -23.2846 2.00000 15 -23.2322 2.00000 16 -23.2256 2.00000 17 -20.5065 2.00000 18 -20.4959 2.00000 19 -20.0590 2.00000 20 -20.0426 2.00000 21 -19.9670 2.00000 22 -19.9643 2.00000 23 -19.9427 2.00000 24 -19.9079 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0.015854 10.78919 3.02182 6.17678 -0.003341 0.011409 -0.015854 20.78669 6.70914 4.19334 -0.016708 0.004155 0.006592 17.88389 6.70914 4.92687 0.016708 0.004155 -0.006592 7.98485 1.43558 5.04200 0.016708 -0.004155 -0.006592 10.88765 1.43558 4.30847 -0.016708 -0.004155 0.006592 20.28933 1.39287 9.01948 -0.022423 -0.047496 -0.000897 18.38125 1.39287 0.10072 0.022423 -0.047496 0.000897 8.48220 6.75186 0.21586 0.022423 0.047496 0.000897 10.39029 6.75186 9.13462 -0.022423 0.047496 -0.000897 21.20317 3.00211 1.28212 0.002317 0.005576 0.041333 17.46741 3.00211 7.83808 -0.002317 0.005576 -0.041333 7.56837 5.14261 7.95321 -0.002317 -0.005576 -0.041333 11.30413 5.14261 1.39726 0.002317 -0.005576 0.041333 22.72685 5.43410 4.78175 0.013575 -0.021993 0.020030 15.94373 5.43410 4.33846 -0.013575 -0.021993 -0.020030 6.04468 2.71062 4.45359 -0.013575 0.021993 -0.020030 12.82781 2.71062 4.89688 0.013575 0.021993 0.020030 3.39650 2.68657 0.13622 0.097645 -0.018623 0.013326 15.47600 2.68657 9.21425 -0.097645 -0.018623 -0.013326 25.37504 5.45815 9.09912 -0.097645 0.018623 -0.013326 13.29554 5.45815 0.02109 0.097645 0.018623 0.013326 0.84075 0.00000 2.20338 -0.038758 0.000000 0.035976 18.03174 0.00000 7.14710 0.038758 0.000000 -0.035976 9.85744 0.00000 6.69892 0.025172 0.000000 0.014554 9.01506 0.00000 2.65155 -0.025172 0.000000 -0.014554 3.61847 2.82036 6.18509 -0.022748 -0.009582 -0.036977 15.25403 2.82036 3.16538 0.022748 -0.009582 0.036977 25.15307 5.32437 3.05025 0.022748 0.009582 0.036977 13.51751 5.32437 6.06996 -0.022748 0.009582 -0.036977 20.24413 5.87079 1.44316 0.003310 0.018683 0.035425 18.42646 5.87079 7.67705 -0.003310 0.018683 -0.035425 8.52741 2.27393 7.79218 -0.003310 -0.018683 -0.035425 10.34508 2.27393 1.55829 0.003310 -0.018683 0.035425 19.56843 2.17966 6.15792 -0.016221 0.040891 -0.014850 19.10215 2.17966 2.96229 0.016221 0.040891 0.014850 9.20311 5.96507 3.07742 0.016221 -0.040891 0.014850 9.66939 5.96507 6.27305 -0.016221 -0.040891 -0.014850 3.55418 2.98719 3.25755 0.026696 -0.012153 0.000373 15.31832 2.98719 6.09292 -0.026696 -0.012153 -0.000373 25.21736 5.15754 5.97779 -0.026696 0.012153 -0.000373 13.45322 5.15754 3.14242 0.026696 0.012153 0.000373 12.11120 0.00000 7.93270 0.056729 0.000000 0.026414 6.76130 0.00000 1.41778 -0.056729 0.000000 -0.026414 1.80901 0.00000 1.99151 -0.002087 0.000000 0.058463 17.06349 0.00000 7.35897 0.002087 0.000000 -0.058463 0.86223 0.00000 3.18644 -0.017942 0.000000 -0.016549 18.01026 0.00000 6.16403 0.017942 0.000000 0.016549 10.78797 0.00000 7.09152 -0.068754 0.000000 -0.040407 8.08452 0.00000 2.25895 0.068754 0.000000 0.040407 9.28578 0.00000 7.48676 0.000850 0.000000 -0.045084 9.58671 0.00000 1.86372 -0.000850 0.000000 0.045084 4.24474 2.46490 6.88802 0.018075 -0.001876 0.007540 14.62776 2.46490 2.46245 -0.018075 -0.001876 -0.007540 24.52680 5.67983 2.34731 -0.018075 0.001876 -0.007540 14.14378 5.67983 6.77289 0.018075 0.001876 0.007540 3.04082 2.06796 5.92054 -0.008515 -0.009177 -0.021075 15.83167 2.06796 3.42994 0.008515 -0.009177 0.021075 25.73072 6.07676 3.31480 0.008515 0.009177 0.021075 12.93987 6.07676 5.80540 -0.008515 0.009177 -0.021075 21.19532 5.89088 1.16057 -0.014535 -0.004563 -0.043091 17.47526 5.89088 7.95963 0.014535 -0.004563 0.043091 7.57622 2.25385 8.07477 0.014535 0.004563 0.043091 11.29628 2.25385 1.27571 -0.014535 0.004563 -0.043091 20.24164 6.38254 2.28285 0.032287 -0.015347 -0.001660 18.42894 6.38254 6.83735 -0.032287 -0.015347 0.001660 8.52990 1.76218 6.95249 -0.032287 0.015347 0.001660 10.34259 1.76218 2.39799 0.032287 0.015347 -0.001660 20.35023 1.79804 5.70952 0.018850 -0.007928 -0.006134 18.32035 1.79804 3.41069 -0.018850 -0.007928 0.006134 8.42131 6.34669 3.52582 -0.018850 0.007928 0.006134 10.45119 6.34669 5.82465 0.018850 0.007928 -0.006134 19.25017 1.49424 6.78028 -0.016133 0.008364 0.009646 19.42041 1.49424 2.33992 0.016133 0.008364 -0.009646 9.52136 6.65048 2.45506 0.016133 -0.008364 -0.009646 9.35113 6.65048 6.89542 -0.016133 -0.008364 0.009646 3.67969 2.01325 3.14104 0.006663 0.017755 -0.011423 15.19280 2.01325 6.20943 -0.006663 0.017755 0.011423 25.09185 6.13148 6.09430 -0.006663 -0.017755 0.011423 13.57874 6.13148 3.02590 0.006663 -0.017755 -0.011423 22.51497 3.18691 2.54008 -0.027463 0.002733 -0.022367 16.15561 3.18691 6.58013 0.027463 0.002733 0.022367 6.25656 4.95782 6.69526 0.027463 -0.002733 0.022367 12.61593 4.95782 2.65521 -0.027463 -0.002733 -0.022367 13.06004 0.00000 7.63422 -0.036805 0.000000 0.014504 5.81245 0.00000 1.71626 0.036805 0.000000 -0.014504 12.08929 0.00000 8.91365 0.025288 0.000000 0.003798 6.78321 0.00000 0.43682 -0.025288 0.000000 -0.003798 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6910226368 eV energy without entropy= -688.6910226368 energy(sigma->0) = -688.69102264 d Force = 0.4554024E-02[ 0.309E-02, 0.602E-02] d Energy = 0.4774662E-02-0.221E-03 d Force = 0.4806873E+00[ 0.503E+00, 0.458E+00] d Ewald = 0.1521728E+01-0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1885204E-01 (-0.9118040E+00) number of electron 560.0000022 magnetization augmentation part 35.1621426 magnetization free energy = -0.676347670008E+03 energy without entropy= -0.676347670008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1748558E-01 (-0.2017594E-01) number of electron 560.0000022 magnetization augmentation part 35.1661252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 0.9663 free energy = -0.676365155584E+03 energy without entropy= -0.676365155584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1233706E-02 (-0.4119337E-03) number of electron 560.0000022 magnetization augmentation part 35.1681657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 1.0291 1.8907 free energy = -0.676363921878E+03 energy without entropy= -0.676363921878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2602946E-03 (-0.2735125E-03) number of electron 560.0000022 magnetization augmentation part 35.1683037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.2211 0.9911 0.9911 free energy = -0.676363661583E+03 energy without entropy= -0.676363661583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9309064E-05 (-0.4622156E-04) number of electron 560.0000022 magnetization augmentation part 35.1676419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 2.3792 1.0982 1.0982 0.7714 free energy = -0.676363670892E+03 energy without entropy= -0.676363670892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3861809E-05 (-0.9129532E-05) number of electron 560.0000022 magnetization augmentation part 35.1676419 magnetization free energy = -0.676363674754E+03 energy without entropy= -0.676363674754E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6127 2 -35.6127 3 -35.3515 4 -35.3515 5 -35.1392 6 -35.1392 7 -35.1392 8 -35.1392 9 -39.2478 10 -39.8226 11 -39.1537 12 -39.1537 13 -39.0427 14 -39.0427 15 -39.0427 16 -39.0427 17 -95.0889 18 -95.0889 19 -95.0889 20 -95.0889 21 -94.8653 22 -94.8653 23 -94.8653 24 -94.8653 25 -93.9270 26 -93.9270 27 -93.6708 28 -93.6708 29 -93.3594 30 -93.3594 31 -93.3594 32 -93.3594 33 -74.3756 34 -74.3756 35 -74.3756 36 -74.3756 37 -74.5271 38 -74.5271 39 -74.5271 40 -74.5271 41 -74.5689 42 -74.5689 43 -74.5689 44 -74.5689 45 -74.7545 46 -74.7545 47 -74.7545 48 -74.7545 49 -74.6187 50 -74.6187 51 -74.6187 52 -74.6187 53 -74.5103 54 -74.5103 55 -74.5103 56 -74.5103 57 -74.6694 58 -74.6694 59 -74.6694 60 -74.6694 61 -74.1761 62 -74.1761 63 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2.00000 52 -19.1113 2.00000 53 -19.0951 2.00000 54 -19.0483 2.00000 55 -19.0455 2.00000 56 -19.0347 2.00000 57 -19.0084 2.00000 58 -19.0057 2.00000 59 -18.9639 2.00000 60 -18.9536 2.00000 61 -18.9180 2.00000 62 -18.9105 2.00000 63 -13.5676 2.00000 64 -13.5663 2.00000 65 -13.1782 2.00000 66 -13.1782 2.00000 67 -13.0966 2.00000 68 -13.0943 2.00000 69 -12.9701 2.00000 70 -12.9679 2.00000 71 -11.8508 2.00000 72 -11.8504 2.00000 73 -11.8166 2.00000 74 -11.8150 2.00000 75 -11.7998 2.00000 76 -11.7996 2.00000 77 -11.6083 2.00000 78 -11.6082 2.00000 79 -11.5695 2.00000 80 -11.5665 2.00000 81 -11.5623 2.00000 82 -11.5612 2.00000 83 -11.4508 2.00000 84 -11.4453 2.00000 85 -11.3997 2.00000 86 -11.3940 2.00000 87 -11.3650 2.00000 88 -11.3632 2.00000 89 -11.3516 2.00000 90 -11.3506 2.00000 91 -11.3474 2.00000 92 -11.3452 2.00000 93 -11.3303 2.00000 94 -11.3301 2.00000 95 -9.5979 2.00000 96 -9.4169 2.00000 97 -9.3674 2.00000 98 -9.2904 2.00000 99 -9.1961 2.00000 100 -9.0016 2.00000 101 -8.9705 2.00000 102 -8.8326 2.00000 103 -8.3411 2.00000 104 -8.3032 2.00000 105 -7.9458 2.00000 106 -7.9272 2.00000 107 -7.9064 2.00000 108 -7.9045 2.00000 109 -7.8294 2.00000 110 -7.7948 2.00000 111 -7.7881 2.00000 112 -7.7480 2.00000 113 -7.7009 2.00000 114 -7.6921 2.00000 115 -7.6366 2.00000 116 -7.6244 2.00000 117 -7.6183 2.00000 118 -7.5986 2.00000 119 -7.5566 2.00000 120 -7.4959 2.00000 121 -7.3767 2.00000 122 -7.3708 2.00000 123 -7.3044 2.00000 124 -7.1511 2.00000 125 -7.1227 2.00000 126 -7.1222 2.00000 127 -7.1111 2.00000 128 -7.0444 2.00000 129 -6.9350 2.00000 130 -6.8893 2.00000 131 -6.7708 2.00000 132 -6.7623 2.00000 133 -6.7570 2.00000 134 -6.6931 2.00000 135 -6.6668 2.00000 136 -6.6278 2.00000 137 -6.5661 2.00000 138 -6.5110 2.00000 139 -6.4886 2.00000 140 -6.3937 2.00000 141 -6.3841 2.00000 142 -6.3511 2.00000 143 -6.2623 2.00000 144 -6.2546 2.00000 145 -6.1228 2.00000 146 -6.0922 2.00000 147 -5.9248 2.00000 148 -5.8709 2.00000 149 -5.5389 2.00000 150 -5.5255 2.00000 151 -5.4780 2.00000 152 -5.4661 2.00000 153 -5.4350 2.00000 154 -5.4070 2.00000 155 -5.0922 2.00000 156 -5.0151 2.00000 157 -5.0048 2.00000 158 -4.8544 2.00000 159 -4.8160 2.00000 160 -4.8028 2.00000 161 -4.7637 2.00000 162 -4.5969 2.00000 163 -4.5836 2.00000 164 -4.5777 2.00000 165 -4.4290 2.00000 166 -4.4239 2.00000 167 -4.2670 2.00000 168 -4.2434 2.00000 169 -3.9171 2.00000 170 -3.8127 2.00000 171 -3.7539 2.00000 172 -3.7423 2.00000 173 -3.6368 2.00000 174 -3.6230 2.00000 175 -3.5964 2.00000 176 -3.5920 2.00000 177 -3.5917 2.00000 178 -3.5534 2.00000 179 -3.5434 2.00000 180 -3.5342 2.00000 181 -3.4945 2.00000 182 -3.4329 2.00000 183 -3.3901 2.00000 184 -3.3859 2.00000 185 -3.3708 2.00000 186 -3.3536 2.00000 187 -3.3108 2.00000 188 -3.2509 2.00000 189 -3.2507 2.00000 190 -3.1831 2.00000 191 -3.1631 2.00000 192 -3.1277 2.00000 193 -3.1254 2.00000 194 -3.1005 2.00000 195 -3.0887 2.00000 196 -3.0364 2.00000 197 -2.9860 2.00000 198 -2.9781 2.00000 199 -2.9645 2.00000 200 -2.9223 2.00000 201 -2.8926 2.00000 202 -2.8022 2.00000 203 -2.7630 2.00000 204 -2.7579 2.00000 205 -2.7350 2.00000 206 -2.7123 2.00000 207 -2.7091 2.00000 208 -2.6540 2.00000 209 -2.5705 2.00000 210 -2.5320 2.00000 211 -2.5154 2.00000 212 -2.4565 2.00000 213 -2.4487 2.00000 214 -2.4063 2.00000 215 -2.3721 2.00000 216 -2.3331 2.00000 217 -2.3045 2.00000 218 -2.2454 2.00000 219 -2.1817 2.00000 220 -2.1287 2.00000 221 -2.0918 2.00000 222 -2.0665 2.00000 223 -2.0468 2.00000 224 -1.9474 2.00000 225 -1.9361 2.00000 226 -1.9356 2.00000 227 -1.9063 2.00000 228 -1.9029 2.00000 229 -1.8125 2.00000 230 -1.7615 2.00000 231 -1.7516 2.00000 232 -1.7403 2.00000 233 -1.7240 2.00000 234 -1.6769 2.00000 235 -1.6404 2.00000 236 -1.6354 2.00000 237 -1.5327 2.00000 238 -1.5177 2.00000 239 -1.4934 2.00000 240 -1.4917 2.00000 241 -1.4845 2.00000 242 -1.4374 2.00000 243 -1.4209 2.00000 244 -1.4203 2.00000 245 -1.3471 2.00000 246 -1.3073 2.00000 247 -1.3034 2.00000 248 -1.2972 2.00000 249 -1.2290 2.00000 250 -1.2175 2.00000 251 -1.1952 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0.014170 5.81051 0.00000 1.71021 0.074028 -0.000000 -0.014170 12.09602 0.00000 8.91684 0.017348 -0.000000 -0.054697 6.78236 0.00000 0.43112 -0.017348 -0.000000 0.054697 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6911845370 eV energy without entropy= -688.6911845370 energy(sigma->0) = -688.69118454 d Force =-0.1953019E-03[-0.657E-02, 0.617E-02] d Energy = 0.1619002E-03-0.357E-03 d Force = 0.1092851E+01[ 0.118E+01, 0.100E+01] d Ewald = 0.3179119E+01-0.209E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8484244E-03 (-0.2202955E+00) number of electron 560.0000025 magnetization augmentation part 35.1717992 magnetization free energy = -0.676362822468E+03 energy without entropy= -0.676362822468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4197831E-02 (-0.4849131E-02) number of electron 560.0000025 magnetization augmentation part 35.1702422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 0.9538 free energy = -0.676367020299E+03 energy without entropy= -0.676367020299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3113099E-03 (-0.1003342E-03) number of electron 560.0000025 magnetization augmentation part 35.1683734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 1.0343 1.8549 free energy = -0.676366708989E+03 energy without entropy= -0.676366708989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6644084E-04 (-0.6818584E-04) number of electron 560.0000025 magnetization augmentation part 35.1679988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.2007 0.9922 0.9922 free energy = -0.676366642549E+03 energy without entropy= -0.676366642549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1843167E-05 (-0.1115684E-04) number of electron 560.0000025 magnetization augmentation part 35.1683162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.3739 1.0994 1.0994 0.7810 free energy = -0.676366644392E+03 energy without entropy= -0.676366644392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6925038E-06 (-0.2171250E-05) number of electron 560.0000025 magnetization augmentation part 35.1683162 magnetization free energy = -0.676366645084E+03 energy without entropy= -0.676366645084E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6086 2 -35.6086 3 -35.3486 4 -35.3486 5 -35.1415 6 -35.1415 7 -35.1415 8 -35.1415 9 -39.2453 10 -39.8188 11 -39.1496 12 -39.1496 13 -39.0461 14 -39.0461 15 -39.0461 16 -39.0461 17 -95.0857 18 -95.0857 19 -95.0857 20 -95.0857 21 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2.00000 277 -0.6940 2.00000 278 -0.6886 2.00000 279 -0.6213 2.00000 280 -0.5916 2.00000 281 4.3155 0.00000 282 5.4033 0.00000 283 5.5444 0.00000 284 6.0358 0.00000 285 6.1824 0.00000 286 6.2199 0.00000 287 6.2600 0.00000 288 6.3855 0.00000 289 6.4485 0.00000 290 6.4698 0.00000 291 6.7605 0.00000 292 6.7670 0.00000 293 6.8139 0.00000 294 6.9023 0.00000 295 6.9570 0.00000 296 7.0066 0.00000 297 7.1259 0.00000 298 7.2040 0.00000 299 7.2066 0.00000 300 7.3219 0.00000 301 7.3824 0.00000 302 7.4186 0.00000 303 7.4529 0.00000 304 7.4774 0.00000 305 7.5409 0.00000 306 7.5638 0.00000 307 7.6242 0.00000 308 7.6429 0.00000 309 7.6825 0.00000 310 7.7722 0.00000 311 7.7836 0.00000 312 7.7971 0.00000 313 7.8379 0.00000 314 7.8669 0.00000 315 7.8869 0.00000 316 7.8979 0.00000 317 7.9532 0.00000 318 7.9761 0.00000 319 7.9930 0.00000 320 8.0160 0.00000 321 8.0224 0.00000 322 8.0495 0.00000 323 8.0727 0.00000 324 8.1452 0.00000 325 8.1499 0.00000 326 8.2312 0.00000 327 8.2703 0.00000 328 8.2753 0.00000 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-688.6926753640 energy(sigma->0) = -688.69267536 d Force = 0.1656478E-02[ 0.806E-04, 0.323E-02] d Energy = 0.1490827E-02 0.166E-03 d Force =-0.5629013E+00[-0.541E+00,-0.584E+00] d Ewald =-0.1588495E+01 0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1252212E-02 (-0.1940879E-01) number of electron 560.0000025 magnetization augmentation part 35.1672229 magnetization free energy = -0.676367896604E+03 energy without entropy= -0.676367896604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3727206E-03 (-0.4339746E-03) number of electron 560.0000025 magnetization augmentation part 35.1673367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 0.9769 free energy = -0.676368269324E+03 energy without entropy= -0.676368269324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3064604E-04 (-0.8065585E-05) number of electron 560.0000025 magnetization augmentation part 35.1673388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5382 1.0501 2.0263 free energy = -0.676368238678E+03 energy without entropy= -0.676368238678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7048046E-05 (-0.6850642E-05) number of electron 560.0000025 magnetization augmentation part 35.1673388 magnetization free energy = -0.676368231630E+03 energy without entropy= -0.676368231630E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6082 2 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0.025022 -0.026061 19.25375 1.49252 6.77338 -0.015419 0.005239 0.016855 19.42671 1.49252 2.34320 0.015419 0.005239 -0.016855 9.52489 6.64914 2.45933 0.015419 -0.005239 -0.016855 9.35193 6.64914 6.88951 -0.015419 -0.005239 0.016855 3.68212 2.01323 3.13876 0.001554 0.044458 -0.011055 15.19470 2.01323 6.21009 -0.001554 0.044458 0.011055 25.09652 6.12842 6.09395 -0.001554 -0.044458 0.011055 13.58394 6.12842 3.02262 0.001554 -0.044458 -0.011055 22.52091 3.18698 2.53863 -0.019613 0.000537 -0.023633 16.15955 3.18698 6.57795 0.019613 0.000537 0.023633 6.25773 4.95468 6.69409 0.019613 -0.000537 0.023633 12.61909 4.95468 2.65476 -0.019613 -0.000537 -0.023633 13.06530 0.00000 7.63655 -0.049630 -0.000000 0.012532 5.81152 0.00000 1.71230 0.049630 -0.000000 -0.012532 12.09405 0.00000 8.91562 0.021316 -0.000000 -0.023840 6.78277 0.00000 0.43322 -0.021316 -0.000000 0.023840 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6944993370 eV energy without entropy= -688.6944993370 energy(sigma->0) = -688.69449934 d Force = 0.1729868E-02[ 0.158E-02, 0.187E-02] d Energy = 0.1823973E-02-0.941E-04 d Force = 0.7734712E+00[ 0.775E+00, 0.772E+00] d Ewald = 0.9367159E+00-0.163E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001824 1 .order -0.001797 -0.001947 -0.001646 (g-gl).g = 0.305E-01 g.g = 0.301E-01 gl.gl = 0.122E-01 g(Force) = 0.296E-01 g(Stress)= 0.466E-03 ortho = 0.122E-03 gamma = 2.49909 trial = 0.06411 opt step = 0.25646 (harmonic = 0.41515) maximal distance =0.01255041 next E = -688.698980 (d E = -0.00630) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2959400E-03 (-0.1752281E+00) number of electron 560.0000023 magnetization augmentation part 35.1637696 magnetization free energy = -0.676368534618E+03 energy without entropy= -0.676368534618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3426982E-02 (-0.3963802E-02) number of electron 560.0000023 magnetization augmentation part 35.1641365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 0.9859 free energy = -0.676371961600E+03 energy without entropy= -0.676371961600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2559148E-03 (-0.7338549E-04) number of electron 560.0000023 magnetization augmentation part 35.1639860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 1.0457 2.0458 free energy = -0.676371705686E+03 energy without entropy= -0.676371705686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5087742E-04 (-0.6000847E-04) number of electron 560.0000023 magnetization augmentation part 35.1638773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 2.2735 1.0400 1.0400 free energy = -0.676371654808E+03 energy without entropy= -0.676371654808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9416108E-06 (-0.1013450E-04) number of electron 560.0000023 magnetization augmentation part 35.1639680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.4425 1.1463 1.1463 0.7712 free energy = -0.676371655750E+03 energy without entropy= -0.676371655750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.5024121E-06 (-0.1545824E-05) number of electron 560.0000023 magnetization augmentation part 35.1639680 magnetization free energy = -0.676371656252E+03 energy without entropy= -0.676371656252E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6087 2 -35.6087 3 -35.3456 4 -35.3456 5 -35.1401 6 -35.1401 7 -35.1401 8 -35.1401 9 -39.2401 10 -39.8050 11 -39.1467 12 -39.1467 13 -39.0542 14 -39.0542 15 -39.0542 16 -39.0542 17 -95.0897 18 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0.014878 3.68395 2.01359 3.13719 0.002237 0.034964 -0.013730 15.19688 2.01359 6.21060 -0.002237 0.034964 0.013730 25.10111 6.12615 6.09387 -0.002237 -0.034964 0.013730 13.58818 6.12615 3.02046 0.002237 -0.034964 -0.013730 22.52595 3.18708 2.53757 0.009198 -0.007394 -0.012237 16.16333 3.18708 6.57676 -0.009198 -0.007394 0.012237 6.25911 4.95265 6.69349 -0.009198 0.007394 0.012237 12.62172 4.95265 2.65430 0.009198 0.007394 -0.012237 13.06914 0.00000 7.63816 -0.029293 0.000000 0.006250 5.81169 0.00000 1.70963 0.029293 0.000000 -0.006250 12.09808 0.00000 8.91669 0.022046 0.000000 -0.016816 6.78275 0.00000 0.43110 -0.022046 -0.000000 0.016816 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6986349535 eV energy without entropy= -688.6986349535 energy(sigma->0) = -688.69863495 d Force = 0.3891479E-02[ 0.303E-02, 0.475E-02] d Energy = 0.4135617E-02-0.244E-03 d Force = 0.2339548E+01[ 0.235E+01, 0.232E+01] d Ewald = 0.2829637E+01-0.490E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1159991E-01 (-0.6993111E+00) number of electron 560.0000018 magnetization augmentation part 35.1566871 magnetization free energy = -0.676360055835E+03 energy without entropy= -0.676360055835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1364551E-01 (-0.1575805E-01) number of electron 560.0000018 magnetization augmentation part 35.1576912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 0.9828 free energy = -0.676373701349E+03 energy without entropy= -0.676373701349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1027266E-02 (-0.2888302E-03) number of electron 560.0000018 magnetization augmentation part 35.1569651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 1.0477 2.0439 free energy = -0.676372674083E+03 energy without entropy= -0.676372674083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2093933E-03 (-0.2354380E-03) number of electron 560.0000018 magnetization augmentation part 35.1565531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 2.2751 1.0422 1.0422 free energy = -0.676372464690E+03 energy without entropy= -0.676372464690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5737114E-05 (-0.3967094E-04) number of electron 560.0000018 magnetization augmentation part 35.1567806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 2.4412 1.1475 1.1475 0.7723 free energy = -0.676372470427E+03 energy without entropy= -0.676372470427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1884204E-05 (-0.5836197E-05) number of electron 560.0000018 magnetization augmentation part 35.1567806 magnetization free energy = -0.676372472311E+03 energy without entropy= -0.676372472311E+03 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0.289E-09 -.565E-12 -.144E-12 -.171E-12 -.134E-13 0.888E-15 0.107E-13 0.905E-11 -.876E-12 -.260E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32656 0.00000 3.90086 -0.006694 -0.000000 0.024953 5.56229 0.00000 5.44482 0.006694 -0.000000 -0.024953 2.86960 0.00000 8.71303 -0.019803 -0.000000 0.021567 16.01926 0.00000 0.63265 0.019803 -0.000000 -0.021567 22.88258 5.01336 7.85444 0.006084 -0.002026 -0.003177 15.82434 5.01336 1.25540 -0.006084 -0.002026 0.003177 5.91531 3.12252 1.37332 -0.006084 0.002026 0.003177 12.97355 3.12252 7.97236 0.006084 0.002026 -0.003177 9.44443 0.00000 4.67284 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.48991 4.06794 4.73180 -0.000000 -0.000000 -0.000000 14.39895 4.06794 4.61388 -0.000000 -0.000000 -0.000000 19.58647 4.03065 2.15944 -0.025686 0.021242 -0.084499 19.12046 4.03065 6.95040 0.025686 0.021242 0.084499 9.21142 4.10523 7.06832 0.025686 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-0.000000 -0.006545 5.81202 0.00000 1.70429 -0.011354 -0.000000 0.006545 12.10615 0.00000 8.91882 0.023276 -0.000000 -0.003131 6.78271 0.00000 0.42685 -0.023276 -0.000000 0.003131 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7008646983 eV energy without entropy= -688.7008646983 energy(sigma->0) = -688.70086470 d Force = 0.2225508E-02[-0.161E-02, 0.606E-02] d Energy = 0.2229745E-02-0.424E-05 d Force = 0.4765808E+01[ 0.482E+01, 0.471E+01] d Ewald = 0.5747224E+01-0.981E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4946764E-03 (-0.1343939E+00) number of electron 560.0000015 magnetization augmentation part 35.1542237 magnetization free energy = -0.676371975750E+03 energy without entropy= -0.676371975750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2684298E-02 (-0.3041747E-02) number of electron 560.0000015 magnetization augmentation part 35.1568171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 0.9778 free energy = -0.676374660049E+03 energy without entropy= -0.676374660049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1578790E-03 (-0.5797705E-04) number of electron 560.0000015 magnetization augmentation part 35.1569942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 1.0374 1.9997 free energy = -0.676374502170E+03 energy without entropy= -0.676374502170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2367129E-04 (-0.4015664E-04) number of electron 560.0000015 magnetization augmentation part 35.1567322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 2.2883 0.9887 0.9887 free energy = -0.676374478498E+03 energy without entropy= -0.676374478498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2878223E-05 (-0.6239402E-05) number of electron 560.0000015 magnetization augmentation part 35.1567322 magnetization free energy = -0.676374481377E+03 energy without entropy= -0.676374481377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6132 2 -35.6132 3 -35.3415 4 -35.3415 5 -35.1383 6 -35.1383 7 -35.1383 8 -35.1383 9 -39.2324 10 -39.7821 11 -39.1435 12 -39.1435 13 -39.0633 14 -39.0633 15 -39.0633 16 -39.0633 17 -95.0977 18 -95.0977 19 -95.0977 20 -95.0977 21 -94.8720 22 -94.8720 23 -94.8720 24 -94.8720 25 -93.9039 26 -93.9039 27 -93.6832 28 -93.6832 29 -93.3592 30 -93.3592 31 -93.3592 32 -93.3592 33 -74.4130 34 -74.4130 35 -74.4130 36 -74.4130 37 -74.5640 38 -74.5640 39 -74.5640 40 -74.5640 41 -74.5994 42 -74.5994 43 -74.5994 44 -74.5994 45 -74.7451 46 -74.7451 47 -74.7451 48 -74.7451 49 -74.5822 50 -74.5822 51 -74.5822 52 -74.5822 53 -74.5158 54 -74.5158 55 -74.5158 56 -74.5158 57 -74.6538 58 -74.6538 59 -74.6538 60 -74.6538 61 -74.1720 62 -74.1720 63 -74.1720 64 -74.1720 65 -75.8250 66 -75.8250 67 -75.0078 68 -75.0078 69 -75.2521 70 -75.2521 71 -75.2521 72 -75.2521 73 -74.8582 74 -74.8582 75 -74.8582 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(eV/Angst) ----------------------------------------------------------------------------------- 13.32976 0.00000 3.90153 -0.008906 0.000000 0.024768 5.56149 0.00000 5.44322 0.008906 0.000000 -0.024768 2.86902 0.00000 8.71069 -0.021212 0.000000 0.023111 16.02223 0.00000 0.63405 0.021212 0.000000 -0.023111 22.88498 5.01246 7.85411 0.006664 -0.002503 -0.005811 15.82744 5.01246 1.25365 -0.006664 -0.002503 0.005811 5.91686 3.12154 1.37214 -0.006664 0.002503 0.005811 12.97439 3.12154 7.97261 0.006664 0.002503 -0.005811 9.44563 0.00000 4.67237 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.49033 4.06700 4.73162 -0.000000 0.000000 0.000000 14.40092 4.06700 4.61313 -0.000000 0.000000 0.000000 19.58954 4.03011 2.15916 -0.020925 0.021562 -0.090036 19.12288 4.03011 6.94859 0.020925 0.021562 0.090036 9.21230 4.10390 7.06709 0.020925 -0.021562 0.090036 9.67895 4.10390 2.27766 -0.020925 -0.021562 -0.090036 21.25845 5.35900 4.70038 0.058030 0.057497 0.019455 17.45397 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7040907932 eV energy without entropy= -688.7040907932 energy(sigma->0) = -688.70409079 d Force = 0.3216565E-02[ 0.250E-02, 0.393E-02] d Energy = 0.3226095E-02-0.953E-05 d Force = 0.1297285E+01[ 0.131E+01, 0.129E+01] d Ewald = 0.2132721E+01-0.835E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003226 1 .order -0.003213 -0.003885 -0.002541 (g-gl).g = 0.311E-01 g.g = 0.287E-01 gl.gl = 0.301E-01 g(Force) = 0.283E-01 g(Stress)= 0.401E-03 ortho =-0.485E-02 gamma = 1.03307 trial = 0.16383 opt step = 0.47375 (harmonic = 0.47375) maximal distance =0.02502144 next E = -688.706482 (d E = -0.00562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8875866E-02 (-0.4797341E+00) number of electron 560.0000011 magnetization augmentation part 35.1515342 magnetization free energy = -0.676365602632E+03 energy without entropy= -0.676365602632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9534001E-02 (-0.1081910E-01) number of electron 560.0000011 magnetization augmentation part 35.1565423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 0.9759 free energy = -0.676375136633E+03 energy without entropy= -0.676375136633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5851089E-03 (-0.2063855E-03) number of electron 560.0000011 magnetization augmentation part 35.1565854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 1.0340 2.0026 free energy = -0.676374551525E+03 energy without entropy= -0.676374551525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8870298E-04 (-0.1452816E-03) number of electron 560.0000011 magnetization augmentation part 35.1559455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.2875 0.9946 0.9946 free energy = -0.676374462822E+03 energy without entropy= -0.676374462822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.7962262E-05 (-0.2266008E-04) number of electron 560.0000011 magnetization augmentation part 35.1558522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.4329 0.7886 1.1135 1.1135 free energy = -0.676374470784E+03 energy without entropy= -0.676374470784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2389454E-05 (-0.4813246E-05) number of electron 560.0000011 magnetization augmentation part 35.1558522 magnetization free energy = -0.676374473173E+03 energy without entropy= -0.676374473173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6201 2 -35.6201 3 -35.3442 4 -35.3442 5 -35.1417 6 -35.1417 7 -35.1417 8 -35.1417 9 -39.2308 10 -39.7786 11 -39.1457 12 -39.1457 13 -39.0560 14 -39.0560 15 -39.0560 16 -39.0560 17 -95.0998 18 -95.0998 19 -95.0998 20 -95.0998 21 -94.8698 22 -94.8698 23 -94.8698 24 -94.8698 25 -93.8980 26 -93.8980 27 -93.6910 28 -93.6910 29 -93.3575 30 -93.3575 31 -93.3575 32 -93.3575 33 -74.4050 34 -74.4050 35 -74.4050 36 -74.4050 37 -74.5547 38 -74.5547 39 -74.5547 40 -74.5547 41 -74.6077 42 -74.6077 43 -74.6077 44 -74.6077 45 -74.7506 46 -74.7506 47 -74.7506 48 -74.7506 49 -74.5742 50 -74.5743 51 -74.5742 52 -74.5743 53 -74.5000 54 -74.5000 55 -74.5000 56 -74.5000 57 -74.6616 58 -74.6616 59 -74.6616 60 -74.6616 61 -74.1887 62 -74.1887 63 -74.1887 64 -74.1887 65 -75.8331 66 -75.8331 67 -75.0004 68 -75.0004 69 -75.2461 70 -75.2461 71 -75.2461 72 -75.2461 73 -74.8537 74 -74.8537 75 -74.8537 76 -74.8537 77 -75.2224 78 -75.2224 79 -75.2224 80 -75.2224 81 -75.1028 82 -75.1028 83 -75.1028 84 -75.1028 85 -75.0905 86 -75.0905 87 -39.1618 88 -39.1618 89 -39.5206 90 -39.5206 91 -38.0096 92 -38.0096 93 -39.1399 94 -39.1399 95 -38.3155 96 -38.3155 97 -38.3155 98 -38.3155 99 -38.8928 100 -38.8928 101 -38.8928 102 -38.8928 103 -38.2094 104 -38.2094 105 -38.2094 106 -38.2094 107 -38.5925 108 -38.5925 109 -38.5925 110 -38.5925 111 -38.8775 112 -38.8774 113 -38.8775 114 -38.8774 115 -38.9083 116 -38.9084 117 -38.9083 118 -38.9084 119 -38.6275 120 -38.6274 121 -38.6275 122 -38.6274 123 -38.3778 124 -38.3778 125 -38.3778 126 -38.3778 127 -38.5566 128 -38.5566 129 -38.7762 130 -38.7762 E-fermi : -0.3047 XC(G=0): -8.4909 alpha+bet : -7.6360 Fermi energy: -0.3047062229 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3354 2.00000 2 -28.3354 2.00000 3 -28.0704 2.00000 4 -28.0704 2.00000 5 -27.8677 2.00000 6 -27.8676 2.00000 7 -27.8602 2.00000 8 -27.8602 2.00000 9 -23.5170 2.00000 10 -23.5088 2.00000 11 -23.4543 2.00000 12 -23.4521 2.00000 13 -23.2371 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-0.075702 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7063784047 eV energy without entropy= -688.7063784047 energy(sigma->0) = -688.70637840 d Force = 0.2054526E-02[-0.618E-03, 0.473E-02] d Energy = 0.2287611E-02-0.233E-03 d Force = 0.2512951E+01[ 0.255E+01, 0.247E+01] d Ewald = 0.4099290E+01-0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1241815E-02 (-0.8072648E-01) number of electron 560.0000010 magnetization augmentation part 35.1533983 magnetization free energy = -0.676375712599E+03 energy without entropy= -0.676375712599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1544825E-02 (-0.1867065E-02) number of electron 560.0000010 magnetization augmentation part 35.1578202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 1.0443 free energy = -0.676377257423E+03 energy without entropy= -0.676377257423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1521362E-03 (-0.4398295E-04) number of electron 560.0000010 magnetization augmentation part 35.1596355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 1.0490 1.9267 free energy = -0.676377105287E+03 energy without entropy= -0.676377105287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2519577E-04 (-0.2439409E-04) number of electron 560.0000010 magnetization augmentation part 35.1593249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 2.2697 1.0161 1.0161 free energy = -0.676377080092E+03 energy without entropy= -0.676377080092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3107591E-05 (-0.3715339E-05) number of electron 560.0000010 magnetization augmentation part 35.1593249 magnetization free energy = -0.676377083199E+03 energy without entropy= -0.676377083199E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-75.0862 86 -75.0862 87 -39.1636 88 -39.1636 89 -39.5213 90 -39.5213 91 -38.0020 92 -38.0020 93 -39.1293 94 -39.1293 95 -38.3214 96 -38.3214 97 -38.3214 98 -38.3214 99 -38.8915 100 -38.8915 101 -38.8915 102 -38.8915 103 -38.2160 104 -38.2159 105 -38.2160 106 -38.2159 107 -38.5894 108 -38.5894 109 -38.5894 110 -38.5894 111 -38.8879 112 -38.8878 113 -38.8879 114 -38.8878 115 -38.9123 116 -38.9123 117 -38.9123 118 -38.9123 119 -38.6253 120 -38.6253 121 -38.6253 122 -38.6253 123 -38.3834 124 -38.3834 125 -38.3834 126 -38.3834 127 -38.5470 128 -38.5470 129 -38.7657 130 -38.7657 E-fermi : -0.3036 XC(G=0): -8.4915 alpha+bet : -7.6372 Fermi energy: -0.3035591810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3392 2.00000 2 -28.3392 2.00000 3 -28.0693 2.00000 4 -28.0693 2.00000 5 -27.8654 2.00000 6 -27.8654 2.00000 7 -27.8580 2.00000 8 -27.8579 2.00000 9 -23.5163 2.00000 10 -23.5080 2.00000 11 -23.4537 2.00000 12 -23.4514 2.00000 13 -23.2423 2.00000 14 -23.2336 2.00000 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0.013392 -0.000000 -0.023683 2.86717 0.00000 8.70468 -0.023255 -0.000000 0.026242 16.03005 0.00000 0.63734 0.023255 -0.000000 -0.026242 22.89098 5.00969 7.85283 0.008152 -0.004849 -0.010870 15.83525 5.00969 1.24907 -0.008152 -0.004849 0.010870 5.92075 3.11878 1.36912 -0.008152 0.004849 0.010870 12.97647 3.11878 7.97289 0.008152 0.004849 -0.010870 9.44861 0.00000 4.67101 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.49136 4.06423 4.73104 -0.000000 -0.000000 -0.000000 14.40586 4.06423 4.61098 -0.000000 -0.000000 -0.000000 19.59717 4.02860 2.15719 -0.009634 0.020371 -0.089834 19.12907 4.02860 6.94471 0.009634 0.020371 0.089834 9.21456 4.09987 7.06477 0.009634 -0.020371 0.089834 9.68266 4.09987 2.27725 -0.009634 -0.020371 -0.089834 21.26702 5.35470 4.69813 0.000551 -0.021287 -0.019242 17.45921 5.35470 4.40377 -0.000551 -0.021287 0.019242 7.54471 2.77376 4.52383 -0.000551 0.021287 0.019242 11.35251 2.77376 4.81818 0.000551 0.021287 -0.019242 16.97027 2.72561 9.20968 0.019584 0.045238 -0.004767 21.75596 2.72561 -0.10778 -0.019584 0.045238 0.004767 11.84146 5.40286 0.01228 -0.019584 -0.045238 0.004767 7.05576 5.40286 9.32974 0.019584 -0.045238 -0.004767 3.97743 0.00000 2.48796 -0.036347 -0.000000 -0.016085 14.91979 0.00000 6.85405 0.036347 -0.000000 0.016085 2.05906 0.00000 5.55904 -0.025117 -0.000000 0.006002 16.83816 0.00000 3.78297 0.025117 -0.000000 -0.006002 23.29645 6.33289 1.02401 0.014989 0.019133 0.003180 15.42978 6.33289 8.07789 -0.014989 0.019133 -0.003180 5.51528 1.79558 8.19795 -0.014989 -0.019133 -0.003180 13.38194 1.79558 1.14406 0.014989 -0.019133 0.003180 20.35711 3.79557 8.55756 -0.028559 -0.031203 0.020509 18.36913 3.79557 0.54434 0.028559 -0.031203 -0.020509 8.45462 4.33290 0.66440 0.028559 0.031203 -0.020509 10.44260 4.33290 8.67762 -0.028559 0.031203 0.020509 20.85408 4.28173 3.77752 0.018347 -0.002648 0.000174 17.87215 4.28173 5.32438 -0.018347 -0.002648 -0.000174 7.95764 3.84674 5.44444 -0.018347 0.002648 -0.000174 10.93958 3.84674 3.89758 0.018347 0.002648 0.000174 20.71084 5.11410 6.04949 -0.005017 0.013237 0.007202 18.01539 5.11410 3.05241 0.005017 0.013237 -0.007202 8.10088 3.01436 3.17247 0.005017 -0.013237 -0.007202 10.79634 3.01436 6.16955 -0.005017 -0.013237 0.007202 20.81653 6.68973 4.16964 -0.018374 -0.003186 0.018491 17.90970 6.68973 4.93226 0.018374 -0.003186 -0.018491 7.99520 1.43873 5.05232 0.018374 0.003186 -0.018491 10.90203 1.43873 4.28969 -0.018374 0.003186 0.018491 20.30909 1.39199 8.99786 0.044583 0.045545 0.050218 18.41714 1.39199 0.10404 -0.044583 0.045545 -0.050218 8.50263 6.73648 0.22409 -0.044583 -0.045545 -0.050218 10.39459 6.73648 9.11792 0.044583 -0.045545 0.050218 21.23277 2.99065 1.27190 0.013690 0.021517 -0.072774 17.49346 2.99065 7.83000 -0.013690 0.021517 0.072774 7.57896 5.13782 7.95006 -0.013690 -0.021517 0.072774 11.31826 5.13782 1.39195 0.013690 -0.021517 -0.072774 22.75648 5.42333 4.78195 0.031936 -0.017518 0.016217 15.96975 5.42333 4.31995 -0.031936 -0.017518 -0.016217 6.05524 2.70513 4.44001 -0.031936 0.017518 -0.016217 12.84198 2.70513 4.90201 0.031936 0.017518 0.016217 3.39856 2.67957 0.13582 0.006177 -0.026920 0.000301 15.49866 2.67957 9.20620 -0.006177 -0.026920 -0.000301 25.41317 5.44890 9.08614 -0.006177 0.026920 -0.000301 13.31306 5.44890 0.01576 0.006177 0.026920 0.000301 0.82547 0.00000 2.20710 0.007215 -0.000000 0.058534 18.07175 0.00000 7.13491 -0.007215 -0.000000 -0.058534 9.88809 0.00000 6.68348 -0.051507 -0.000000 -0.066782 9.00913 0.00000 2.65854 0.051507 -0.000000 0.066782 3.61554 2.79667 6.16548 0.022066 0.017880 -0.039807 15.28168 2.79667 3.17653 -0.022066 0.017880 0.039807 25.19619 5.33180 3.05647 -0.022066 -0.017880 0.039807 13.53004 5.33180 6.04543 0.022066 -0.017880 -0.039807 20.29090 5.86566 1.45102 -0.010349 0.009328 0.004878 18.43533 5.86566 7.65089 0.010349 0.009328 -0.004878 8.52083 2.26280 7.77094 0.010349 -0.009328 -0.004878 10.37639 2.26280 1.57107 -0.010349 -0.009328 0.004878 19.59905 2.18518 6.14322 -0.003389 -0.028257 -0.029898 19.12719 2.18518 2.95869 0.003389 -0.028257 0.029898 9.21268 5.94328 3.07874 0.003389 0.028257 0.029898 9.68454 5.94328 6.26327 -0.003389 0.028257 -0.029898 3.56645 2.98917 3.24444 0.014268 0.014701 0.008321 15.33077 2.98917 6.09758 -0.014268 0.014701 -0.008321 25.24528 5.13929 5.97752 -0.014268 -0.014701 -0.008321 13.48095 5.13929 3.12438 0.014268 -0.014701 0.008321 12.13901 0.00000 7.94308 -0.020092 -0.000000 -0.003389 6.75822 0.00000 1.39893 0.020092 -0.000000 0.003389 1.79012 0.00000 1.98488 0.065733 -0.000000 -0.012842 17.10711 0.00000 7.35713 -0.065733 -0.000000 0.012842 0.87448 0.00000 3.18864 -0.070650 -0.000000 0.065705 18.02274 0.00000 6.15337 0.070650 -0.000000 -0.065705 10.80529 0.00000 7.09486 0.016533 -0.000000 -0.021606 8.09193 0.00000 2.24716 -0.016533 -0.000000 0.021606 9.29229 0.00000 7.45180 0.009155 -0.000000 0.008454 9.60493 0.00000 1.89022 -0.009155 -0.000000 -0.008454 4.25054 2.45955 6.87225 -0.057872 -0.030709 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-0.000026 0.000512 0.007779 19.27036 1.48686 6.74666 0.003697 0.032686 0.012699 19.45587 1.48686 2.35524 -0.003697 0.032686 -0.012699 9.54136 6.64161 2.47530 -0.003697 -0.032686 -0.012699 9.35586 6.64161 6.86672 0.003697 -0.032686 0.012699 3.69265 2.01551 3.12820 0.000031 0.003376 -0.024230 15.20457 2.01551 6.21382 -0.000031 0.003376 0.024230 25.11908 6.11296 6.09376 -0.000031 -0.003376 0.024230 13.60716 6.11296 3.00814 0.000031 -0.003376 -0.024230 22.54904 3.18629 2.53163 -0.002340 -0.005566 -0.033106 16.17719 3.18629 6.57027 0.002340 -0.005566 0.033106 6.26268 4.94218 6.69033 0.002340 0.005566 0.033106 12.63454 4.94218 2.65168 -0.002340 0.005566 -0.033106 13.08671 0.00000 7.64603 0.014527 -0.000000 -0.004448 5.81051 0.00000 1.69599 -0.014527 -0.000000 0.004448 12.11701 0.00000 8.92280 0.022476 -0.000000 0.052305 6.78021 0.00000 0.41922 -0.022476 -0.000000 -0.052305 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7107382837 eV energy without entropy= -688.7107382837 energy(sigma->0) = -688.71073828 d Force = 0.4191044E-02[ 0.341E-02, 0.498E-02] d Energy = 0.4359879E-02-0.169E-03 d Force =-0.1523876E+01[-0.152E+01,-0.153E+01] d Ewald =-0.9942767E-01-0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004360 1 .order -0.004363 -0.005199 -0.003528 (g-gl).g = 0.150E-01 g.g = 0.234E-01 gl.gl = 0.287E-01 g(Force) = 0.231E-01 g(Stress)= 0.356E-03 ortho =-0.785E-03 gamma = 0.52237 trial = 0.22581 opt step = 0.70284 (harmonic = 0.70284) maximal distance =0.02115667 next E = -688.714469 (d E = -0.00809) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6066069E-02 (-0.3595950E+00) number of electron 560.0000010 magnetization augmentation part 35.1539985 magnetization free energy = -0.676371014023E+03 energy without entropy= -0.676371014023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6817678E-02 (-0.8288400E-02) number of electron 560.0000011 magnetization augmentation part 35.1634475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0431 1.0431 free energy = -0.676377831701E+03 energy without entropy= -0.676377831701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6996331E-03 (-0.1941237E-03) number of electron 560.0000011 magnetization augmentation part 35.1670251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 1.0440 1.9482 free energy = -0.676377132067E+03 energy without entropy= -0.676377132067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1164991E-03 (-0.1137064E-03) number of electron 560.0000011 magnetization augmentation part 35.1663317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 2.2559 1.0185 1.0185 free energy = -0.676377015568E+03 energy without entropy= -0.676377015568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9175747E-05 (-0.1726869E-04) number of electron 560.0000011 magnetization augmentation part 35.1656092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.3578 1.1384 1.1384 0.8606 free energy = -0.676377024744E+03 energy without entropy= -0.676377024744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2302557E-05 (-0.3375320E-05) number of electron 560.0000011 magnetization augmentation part 35.1656092 magnetization free energy = -0.676377027047E+03 energy without entropy= -0.676377027047E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6314 2 -35.6314 3 -35.3402 4 -35.3402 5 -35.1334 6 -35.1334 7 -35.1334 8 -35.1334 9 -39.2239 10 -39.8216 11 -39.1421 12 -39.1421 13 -39.0501 14 -39.0501 15 -39.0501 16 -39.0501 17 -95.0981 18 -95.0981 19 -95.0981 20 -95.0981 21 -94.8634 22 -94.8634 23 -94.8634 24 -94.8634 25 -93.8971 26 -93.8971 27 -93.6935 28 -93.6935 29 -93.3471 30 -93.3471 31 -93.3471 32 -93.3471 33 -74.3993 34 -74.3993 35 -74.3993 36 -74.3993 37 -74.5409 38 -74.5409 39 -74.5409 40 -74.5409 41 -74.5831 42 -74.5831 43 -74.5831 44 -74.5831 45 -74.7691 46 -74.7691 47 -74.7691 48 -74.7691 49 -74.5916 50 -74.5916 51 -74.5916 52 -74.5916 53 -74.5032 54 -74.5032 55 -74.5032 56 -74.5032 57 -74.6751 58 -74.6751 59 -74.6751 60 -74.6751 61 -74.1618 62 -74.1618 63 -74.1618 64 -74.1618 65 -75.8421 66 -75.8421 67 -74.9811 68 -74.9811 69 -75.2443 70 -75.2443 71 -75.2443 72 -75.2443 73 -74.8578 74 -74.8578 75 -74.8578 76 -74.8578 77 -75.2218 78 -75.2218 79 -75.2218 80 -75.2218 81 -75.1027 82 -75.1027 83 -75.1027 84 -75.1027 85 -75.0767 86 -75.0767 87 -39.1690 88 -39.1690 89 -39.5243 90 -39.5243 91 -37.9862 92 -37.9862 93 -39.1087 94 -39.1087 95 -38.3333 96 -38.3333 97 -38.3333 98 -38.3333 99 -38.8868 100 -38.8868 101 -38.8868 102 -38.8868 103 -38.2287 104 -38.2286 105 -38.2287 106 -38.2286 107 -38.5808 108 -38.5808 109 -38.5808 110 -38.5808 111 -38.9110 112 -38.9109 113 -38.9110 114 -38.9109 115 -38.9219 116 -38.9219 117 -38.9219 118 -38.9219 119 -38.6206 120 -38.6206 121 -38.6206 122 -38.6206 123 -38.3953 124 -38.3953 125 -38.3953 126 -38.3953 127 -38.5268 128 -38.5268 129 -38.7427 130 -38.7427 E-fermi : -0.3007 XC(G=0): -8.4927 alpha+bet : -7.6396 Fermi energy: -0.3007234745 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3465 2.00000 2 -28.3465 2.00000 3 -28.0665 2.00000 4 -28.0664 2.00000 5 -27.8594 2.00000 6 -27.8593 2.00000 7 -27.8519 2.00000 8 -27.8519 2.00000 9 -23.5146 2.00000 10 -23.5063 2.00000 11 -23.4523 2.00000 12 -23.4500 2.00000 13 -23.2549 2.00000 14 -23.2460 2.00000 15 -23.1935 2.00000 16 -23.1866 2.00000 17 -20.5739 2.00000 18 -20.5640 2.00000 19 -19.9969 2.00000 20 -19.9788 2.00000 21 -19.9601 2.00000 22 -19.9375 2.00000 23 -19.9356 2.00000 24 -19.9213 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6.63777 6.86162 0.002115 -0.005379 0.025540 3.69467 2.01570 3.12513 -0.000949 0.017455 -0.022480 15.20558 2.01570 6.21483 0.000949 0.017455 0.022480 25.12219 6.10857 6.09377 0.000949 -0.017455 0.022480 13.61128 6.10857 3.00407 -0.000949 -0.017455 -0.022480 22.55426 3.18523 2.52922 -0.032108 0.008201 -0.049593 16.17921 3.18523 6.56862 0.032108 0.008201 0.049593 6.26260 4.93904 6.68968 0.032108 -0.008201 0.049593 12.63765 4.93904 2.65028 -0.032108 -0.008201 -0.049593 13.09118 0.00000 7.64742 -0.030447 -0.000000 0.005758 5.80907 0.00000 1.69254 0.030447 -0.000000 -0.005758 12.12169 0.00000 8.92544 0.018620 -0.000000 0.004028 6.77857 0.00000 0.41452 -0.018620 -0.000000 -0.004028 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7143744157 eV energy without entropy= -688.7143744157 energy(sigma->0) = -688.71437442 d Force = 0.3620541E-02[ 0.443E-04, 0.720E-02] d Energy = 0.3636132E-02-0.156E-04 d Force =-0.3197988E+01[-0.318E+01,-0.321E+01] d Ewald =-0.1867288E+00-0.301E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1074144E-02 (-0.1278756E+00) number of electron 560.0000012 magnetization augmentation part 35.1615114 magnetization free energy = -0.676378098889E+03 energy without entropy= -0.676378098889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2413481E-02 (-0.2979416E-02) number of electron 560.0000012 magnetization augmentation part 35.1646140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 1.0483 free energy = -0.676380512370E+03 energy without entropy= -0.676380512370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2120196E-03 (-0.6995786E-04) number of electron 560.0000012 magnetization augmentation part 35.1658300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 1.0796 1.7065 free energy = -0.676380300350E+03 energy without entropy= -0.676380300350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4483388E-04 (-0.3805552E-04) number of electron 560.0000012 magnetization augmentation part 35.1656713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 2.2018 1.0196 1.0196 free energy = -0.676380255517E+03 energy without entropy= -0.676380255517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4245885E-06 (-0.5736543E-05) number of electron 560.0000012 magnetization augmentation part 35.1656713 magnetization free energy = -0.676380255941E+03 energy without entropy= -0.676380255941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6312 2 -35.6312 3 -35.3370 4 -35.3370 5 -35.1365 6 -35.1365 7 -35.1365 8 -35.1365 9 -39.2107 10 -39.8126 11 -39.1337 12 -39.1337 13 -39.0551 14 -39.0551 15 -39.0551 16 -39.0551 17 -95.0972 18 -95.0972 19 -95.0972 20 -95.0972 21 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3.01117 6.16720 0.014023 -0.016440 -0.000288 20.82132 6.68254 4.16374 0.017883 -0.003763 0.005566 17.91650 6.68254 4.93215 -0.017883 -0.003763 -0.005566 7.99864 1.43967 5.05378 -0.017883 0.003763 -0.005566 10.90346 1.43967 4.28537 0.017883 0.003763 0.005566 20.31522 1.39487 8.99454 -0.023597 -0.083156 0.005124 18.42260 1.39487 0.10135 0.023597 -0.083156 -0.005124 8.50474 6.72735 0.22298 0.023597 0.083156 -0.005124 10.39736 6.72735 9.11617 -0.023597 0.083156 0.005124 21.23940 2.98782 1.26525 -0.019452 0.073309 0.024008 17.49842 2.98782 7.83064 0.019452 0.073309 -0.024008 7.58056 5.13440 7.95227 0.019452 -0.073309 -0.024008 11.32154 5.13440 1.38688 -0.019452 -0.073309 0.024008 22.76409 5.41771 4.78238 -0.005536 0.009248 0.007649 15.97373 5.41771 4.31351 0.005536 0.009248 -0.007649 6.05587 2.70450 4.43514 0.005536 -0.009248 -0.007649 12.84623 2.70450 4.90401 -0.005536 -0.009248 0.007649 3.39906 2.67504 0.13592 -0.000714 0.026595 -0.015317 15.50304 2.67504 9.20323 0.000714 0.026595 0.015317 25.42090 5.44718 9.08160 0.000714 -0.026595 0.015317 13.31692 5.44718 0.01429 -0.000714 -0.026595 -0.015317 0.82278 0.00000 2.21108 0.032241 -0.000000 0.035755 18.07932 0.00000 7.12807 -0.032241 -0.000000 -0.035755 9.89320 0.00000 6.67583 0.008282 -0.000000 0.013269 9.00890 0.00000 2.66332 -0.008282 -0.000000 -0.013269 3.61575 2.79055 6.15793 0.002936 0.023377 -0.047978 15.28635 2.79055 3.18123 -0.002936 0.023377 0.047978 25.20421 5.33167 3.05960 -0.002936 -0.023377 0.047978 13.53361 5.33167 6.03630 0.002936 -0.023377 -0.047978 20.30160 5.86324 1.45274 -0.009897 0.015016 -0.005047 18.43622 5.86324 7.64315 0.009897 0.015016 0.005047 8.51836 2.25898 7.76478 0.009897 -0.015016 0.005047 10.38374 2.25898 1.57437 -0.009897 -0.015016 -0.005047 19.60527 2.18480 6.13699 -0.039710 0.038339 -0.019011 19.13255 2.18480 2.95890 0.039710 0.038339 0.019011 9.21469 5.93742 3.08053 0.039710 -0.038339 0.019011 9.68741 5.93742 6.25862 -0.039710 -0.038339 -0.019011 3.56935 2.98987 3.24063 0.011357 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3.45002 0.000037 0.017218 -0.000078 25.76282 6.09839 3.32839 0.000037 -0.017218 -0.000078 12.97500 6.09839 5.76750 -0.000037 -0.017218 0.000078 21.22973 5.86192 1.10597 -0.001637 0.001346 -0.007926 17.50809 5.86192 7.98992 0.001637 0.001346 0.007926 7.59023 2.26030 8.11155 0.001637 -0.001346 0.007926 11.31187 2.26030 1.22760 -0.001637 -0.001346 -0.007926 20.37590 6.34601 2.30832 0.038683 -0.009227 -0.007821 18.36192 6.34601 6.78757 -0.038683 -0.009227 0.007821 8.44406 1.77621 6.90920 -0.038683 0.009227 0.007821 10.45804 1.77621 2.42995 0.038683 0.009227 -0.007821 20.38697 1.81403 5.68211 0.034235 -0.025463 -0.008901 18.35085 1.81403 3.41378 -0.034235 -0.025463 0.008901 8.43299 6.30819 3.53541 -0.034235 0.025463 0.008901 10.46911 6.30819 5.80374 0.034235 0.025463 -0.008901 19.27411 1.48643 6.73763 0.001372 -0.004753 0.031844 19.46371 1.48643 2.35826 -0.001372 -0.004753 -0.031844 9.54585 6.63579 2.47989 -0.001372 0.004753 -0.031844 9.35625 6.63579 6.85926 0.001372 0.004753 0.031844 3.69585 2.01611 3.12320 0.002466 0.010684 -0.020270 15.20625 2.01611 6.21595 -0.002466 0.010684 0.020270 25.12411 6.10610 6.09432 -0.002466 -0.010684 0.020270 13.61371 6.10610 3.00157 0.002466 -0.010684 -0.020270 22.55697 3.18486 2.52734 -0.005024 0.005859 -0.033761 16.18085 3.18486 6.56855 0.005024 0.005859 0.033761 6.26299 4.93736 6.69018 0.005024 -0.005859 0.033761 12.63911 4.93736 2.64897 -0.005024 -0.005859 -0.033761 13.09346 0.00000 7.64860 -0.037290 -0.000000 0.007390 5.80864 0.00000 1.69055 0.037290 -0.000000 -0.007390 12.12469 0.00000 8.92737 0.017379 -0.000000 -0.012713 6.77741 0.00000 0.41178 -0.017379 -0.000000 0.012713 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7188791511 eV energy without entropy= -688.7188791511 energy(sigma->0) = -688.71887915 d Force = 0.4623698E-02[ 0.321E-02, 0.603E-02] d Energy = 0.4504735E-02 0.119E-03 d Force =-0.1044209E+01[-0.103E+01,-0.105E+01] d Ewald = 0.3559012E-01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004505 1 .order -0.004500 -0.005926 -0.003075 (g-gl).g = 0.250E-01 g.g = 0.234E-01 gl.gl = 0.234E-01 g(Force) = 0.233E-01 g(Stress)= 0.143E-03 ortho =-0.434E-03 gamma = 1.06879 trial = 0.25793 opt step = 0.53612 (harmonic = 0.53612) maximal distance =0.01834701 next E = -688.720533 (d E = -0.00616) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2265419E-02 (-0.1485130E+00) number of electron 560.0000013 magnetization augmentation part 35.1610570 magnetization free energy = -0.676377990098E+03 energy without entropy= -0.676377990098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2801635E-02 (-0.3467457E-02) number of electron 560.0000013 magnetization augmentation part 35.1644633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0477 1.0477 free energy = -0.676380791733E+03 energy without entropy= -0.676380791733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2529763E-03 (-0.8040529E-04) number of electron 560.0000013 magnetization augmentation part 35.1657464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 1.0768 1.7081 free energy = -0.676380538757E+03 energy without entropy= -0.676380538757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5590781E-04 (-0.4436607E-04) number of electron 560.0000013 magnetization augmentation part 35.1655576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 2.2206 1.0183 1.0183 free energy = -0.676380482849E+03 energy without entropy= -0.676380482849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2490633E-06 (-0.6851682E-05) number of electron 560.0000013 magnetization augmentation part 35.1655576 magnetization free energy = -0.676380482600E+03 energy without entropy= -0.676380482600E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6304 2 -35.6304 3 -35.3335 4 -35.3335 5 -35.1412 6 -35.1412 7 -35.1412 8 -35.1412 9 -39.1955 10 -39.8008 11 -39.1242 12 -39.1242 13 -39.0607 14 -39.0607 15 -39.0607 16 -39.0607 17 -95.0960 18 -95.0960 19 -95.0960 20 -95.0960 21 -94.8634 22 -94.8634 23 -94.8634 24 -94.8634 25 -93.8907 26 -93.8907 27 -93.6937 28 -93.6937 29 -93.3480 30 -93.3480 31 -93.3480 32 -93.3480 33 -74.4280 34 -74.4280 35 -74.4280 36 -74.4280 37 -74.5504 38 -74.5504 39 -74.5504 40 -74.5504 41 -74.5969 42 -74.5969 43 -74.5969 44 -74.5969 45 -74.7532 46 -74.7532 47 -74.7532 48 -74.7532 49 -74.5524 50 -74.5524 51 -74.5524 52 -74.5524 53 -74.5039 54 -74.5039 55 -74.5039 56 -74.5039 57 -74.6592 58 -74.6592 59 -74.6592 60 -74.6592 61 -74.1798 62 -74.1798 63 -74.1798 64 -74.1798 65 -75.8216 66 -75.8216 67 -74.9629 68 -74.9629 69 -75.2422 70 -75.2422 71 -75.2422 72 -75.2422 73 -74.8701 74 -74.8701 75 -74.8701 76 -74.8701 77 -75.2125 78 -75.2125 79 -75.2125 80 -75.2125 81 -75.0969 82 -75.0969 83 -75.0969 84 -75.0969 85 -75.0692 86 -75.0692 87 -39.1313 88 -39.1313 89 -39.4985 90 -39.4985 91 -37.9677 92 -37.9677 93 -39.0900 94 -39.0900 95 -38.3306 96 -38.3306 97 -38.3306 98 -38.3306 99 -38.8906 100 -38.8906 101 -38.8906 102 -38.8906 103 -38.2411 104 -38.2411 105 -38.2411 106 -38.2411 107 -38.5846 108 -38.5846 109 -38.5846 110 -38.5846 111 -38.8870 112 -38.8870 113 -38.8870 114 -38.8870 115 -38.9142 116 -38.9142 117 -38.9142 118 -38.9142 119 -38.6188 120 -38.6187 121 -38.6188 122 -38.6187 123 -38.3757 124 -38.3756 125 -38.3757 126 -38.3756 127 -38.5170 128 -38.5170 129 -38.7267 130 -38.7267 E-fermi : -0.2985 XC(G=0): -8.4935 alpha+bet : -7.6412 Fermi energy: -0.2985052917 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3454 2.00000 2 -28.3454 2.00000 3 -28.0598 2.00000 4 -28.0598 2.00000 5 -27.8670 2.00000 6 -27.8670 2.00000 7 -27.8596 2.00000 8 -27.8595 2.00000 9 -23.5098 2.00000 10 -23.5016 2.00000 11 -23.4473 2.00000 12 -23.4450 2.00000 13 -23.2701 2.00000 14 -23.2617 2.00000 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65 -13.2049 2.00000 66 -13.2047 2.00000 67 -13.0857 2.00000 68 -13.0828 2.00000 69 -12.9618 2.00000 70 -12.9590 2.00000 71 -11.8671 2.00000 72 -11.8669 2.00000 73 -11.8325 2.00000 74 -11.8310 2.00000 75 -11.8149 2.00000 76 -11.8148 2.00000 77 -11.5919 2.00000 78 -11.5917 2.00000 79 -11.5499 2.00000 80 -11.5468 2.00000 81 -11.5442 2.00000 82 -11.5431 2.00000 83 -11.4507 2.00000 84 -11.4448 2.00000 85 -11.4008 2.00000 86 -11.3951 2.00000 87 -11.3672 2.00000 88 -11.3653 2.00000 89 -11.3518 2.00000 90 -11.3506 2.00000 91 -11.3482 2.00000 92 -11.3457 2.00000 93 -11.3303 2.00000 94 -11.3302 2.00000 95 -9.5977 2.00000 96 -9.4232 2.00000 97 -9.3726 2.00000 98 -9.2793 2.00000 99 -9.2041 2.00000 100 -8.9910 2.00000 101 -8.9703 2.00000 102 -8.8304 2.00000 103 -8.3532 2.00000 104 -8.3162 2.00000 105 -7.9427 2.00000 106 -7.9039 2.00000 107 -7.8911 2.00000 108 -7.8684 2.00000 109 -7.8029 2.00000 110 -7.7774 2.00000 111 -7.7639 2.00000 112 -7.7358 2.00000 113 -7.6675 2.00000 114 -7.6599 2.00000 115 -7.6191 2.00000 116 -7.6152 2.00000 117 -7.6086 2.00000 118 -7.5982 2.00000 119 -7.5575 2.00000 120 -7.4831 2.00000 121 -7.3887 2.00000 122 -7.3682 2.00000 123 -7.3197 2.00000 124 -7.1679 2.00000 125 -7.1313 2.00000 126 -7.1259 2.00000 127 -7.1131 2.00000 128 -7.0433 2.00000 129 -6.9226 2.00000 130 -6.8862 2.00000 131 -6.7607 2.00000 132 -6.7572 2.00000 133 -6.7502 2.00000 134 -6.7052 2.00000 135 -6.6753 2.00000 136 -6.6376 2.00000 137 -6.5531 2.00000 138 -6.5170 2.00000 139 -6.4990 2.00000 140 -6.3915 2.00000 141 -6.3850 2.00000 142 -6.3438 2.00000 143 -6.2606 2.00000 144 -6.2537 2.00000 145 -6.1145 2.00000 146 -6.0858 2.00000 147 -5.9215 2.00000 148 -5.8654 2.00000 149 -5.5195 2.00000 150 -5.5050 2.00000 151 -5.4651 2.00000 152 -5.4277 2.00000 153 -5.3998 2.00000 154 -5.3675 2.00000 155 -5.0809 2.00000 156 -4.9988 2.00000 157 -4.9975 2.00000 158 -4.8491 2.00000 159 -4.8157 2.00000 160 -4.8015 2.00000 161 -4.7595 2.00000 162 -4.5880 2.00000 163 -4.5829 2.00000 164 -4.5704 2.00000 165 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6.73447 0.000507 -0.015788 0.038586 19.46685 1.48635 2.35932 -0.000507 -0.015788 -0.038586 9.54764 6.63366 2.48157 -0.000507 0.015788 -0.038586 9.35645 6.63366 6.85672 0.000507 0.015788 0.038586 3.69712 2.01657 3.12112 0.006094 0.003396 -0.017870 15.20697 2.01657 6.21716 -0.006094 0.003396 0.017870 25.12618 6.10344 6.09492 -0.006094 -0.003396 0.017870 13.61633 6.10344 2.99888 0.006094 -0.003396 -0.017870 22.55989 3.18447 2.52532 0.024137 0.003321 -0.016744 16.18262 3.18447 6.56848 -0.024137 0.003321 0.016744 6.26341 4.93554 6.69072 -0.024137 -0.003321 0.016744 12.64068 4.93554 2.64756 0.024137 -0.003321 -0.016744 13.09591 0.00000 7.64987 -0.044132 0.000000 0.008868 5.80818 0.00000 1.68841 0.044132 0.000000 -0.008868 12.12792 0.00000 8.92946 0.016041 0.000000 -0.030685 6.77617 0.00000 0.40883 -0.016041 0.000000 0.030685 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7204799101 eV energy without entropy= -688.7204799101 energy(sigma->0) = -688.72047991 d Force = 0.1802207E-02[ 0.138E-03, 0.347E-02] d Energy = 0.1600759E-02 0.201E-03 d Force =-0.1103761E+01[-0.109E+01,-0.112E+01] d Ewald = 0.6295187E-01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2539619E-02 (-0.1231257E+00) number of electron 560.0000013 magnetization augmentation part 35.1623233 magnetization free energy = -0.676383022468E+03 energy without entropy= -0.676383022468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2400983E-02 (-0.2746742E-02) number of electron 560.0000013 magnetization augmentation part 35.1616920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 0.9763 free energy = -0.676385423450E+03 energy without entropy= -0.676385423450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1742396E-03 (-0.5008485E-04) number of electron 560.0000013 magnetization augmentation part 35.1605795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 1.0317 2.0540 free energy = -0.676385249211E+03 energy without entropy= -0.676385249211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3392366E-04 (-0.3908628E-04) number of electron 560.0000013 magnetization augmentation part 35.1603056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 2.3338 1.0051 1.0051 free energy = -0.676385215287E+03 energy without entropy= -0.676385215287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2685541E-05 (-0.6983553E-05) number of electron 560.0000013 magnetization augmentation part 35.1603056 magnetization free energy = -0.676385217973E+03 energy without entropy= -0.676385217973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6331 2 -35.6331 3 -35.3350 4 -35.3350 5 -35.1439 6 -35.1439 7 -35.1439 8 -35.1439 9 -39.1949 10 -39.8069 11 -39.1225 12 -39.1225 13 -39.0580 14 -39.0580 15 -39.0580 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6.85615 0.017038 -0.021686 0.005058 3.69796 2.01714 3.11958 0.006239 0.002005 -0.015960 15.20633 2.01714 6.21920 -0.006239 0.002005 0.015960 25.12595 6.10166 6.09633 -0.006239 -0.002005 0.015960 13.61758 6.10166 2.99671 0.006239 -0.002005 -0.015960 22.56103 3.18443 2.52355 0.020051 0.007083 -0.016695 16.18250 3.18443 6.56949 -0.020051 0.007083 0.016695 6.26288 4.93436 6.69236 -0.020051 -0.007083 0.016695 12.64141 4.93436 2.64642 0.020051 -0.007083 -0.016695 13.09624 0.00000 7.65207 -0.020554 0.000000 0.007178 5.80805 0.00000 1.68671 0.020554 0.000000 -0.007178 12.12986 0.00000 8.93192 0.017152 0.000000 0.000320 6.77443 0.00000 0.40686 -0.017152 0.000000 -0.000320 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7247294967 eV energy without entropy= -688.7247294967 energy(sigma->0) = -688.72472950 d Force = 0.4156829E-02[ 0.309E-02, 0.522E-02] d Energy = 0.4249587E-02-0.928E-04 d Force = 0.2461638E+01[ 0.247E+01, 0.245E+01] d Ewald = 0.2072238E+01 0.389E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004250 1 .order -0.004257 -0.005341 -0.003173 (g-gl).g = 0.170E-01 g.g = 0.172E-01 gl.gl = 0.234E-01 g(Force) = 0.163E-01 g(Stress)= 0.918E-03 ortho =-0.232E-03 gamma = 0.72634 trial = 0.31357 opt step = 0.77260 (harmonic = 0.77260) maximal distance =0.02049306 next E = -688.727060 (d E = -0.00658) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1689301E-02 (-0.2636786E+00) number of electron 560.0000013 magnetization augmentation part 35.1562061 magnetization free energy = -0.676383525986E+03 energy without entropy= -0.676383525986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5149605E-02 (-0.5883307E-02) number of electron 560.0000013 magnetization augmentation part 35.1555447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 0.9758 free energy = -0.676388675591E+03 energy without entropy= -0.676388675591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3792157E-03 (-0.1064077E-03) number of electron 560.0000013 magnetization augmentation part 35.1538962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 1.0299 2.0562 free energy = -0.676388296376E+03 energy without entropy= -0.676388296376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7523882E-04 (-0.8450267E-04) number of electron 560.0000013 magnetization augmentation part 35.1534475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 2.3272 1.0050 1.0050 free energy = -0.676388221137E+03 energy without entropy= -0.676388221137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5518843E-05 (-0.1521244E-04) number of electron 560.0000013 magnetization augmentation part 35.1538621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.4418 0.8120 1.1041 1.1041 free energy = -0.676388226656E+03 energy without entropy= -0.676388226656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.1446460E-05 (-0.2574964E-05) number of electron 560.0000013 magnetization augmentation part 35.1538621 magnetization free energy = -0.676388225209E+03 energy without entropy= -0.676388225209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6378 2 -35.6378 3 -35.3391 4 -35.3391 5 -35.1475 6 -35.1475 7 -35.1475 8 -35.1475 9 -39.1948 10 -39.8189 11 -39.1202 12 -39.1202 13 -39.0529 14 -39.0529 15 -39.0529 16 -39.0529 17 -95.0907 18 -95.0907 19 -95.0907 20 -95.0907 21 -94.8816 22 -94.8816 23 -94.8816 24 -94.8816 25 -93.8856 26 -93.8856 27 -93.6988 28 -93.6988 29 -93.3446 30 -93.3446 31 -93.3446 32 -93.3446 33 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0.00000 284 6.0634 0.00000 285 6.2017 0.00000 286 6.2482 0.00000 287 6.2487 0.00000 288 6.3769 0.00000 289 6.4756 0.00000 290 6.4949 0.00000 291 6.7681 0.00000 292 6.7802 0.00000 293 6.8071 0.00000 294 6.9061 0.00000 295 6.9441 0.00000 296 7.0166 0.00000 297 7.1171 0.00000 298 7.2044 0.00000 299 7.2107 0.00000 300 7.3416 0.00000 301 7.3732 0.00000 302 7.4109 0.00000 303 7.4645 0.00000 304 7.4776 0.00000 305 7.5521 0.00000 306 7.5581 0.00000 307 7.6041 0.00000 308 7.6209 0.00000 309 7.6646 0.00000 310 7.7602 0.00000 311 7.7904 0.00000 312 7.8026 0.00000 313 7.8449 0.00000 314 7.8629 0.00000 315 7.8764 0.00000 316 7.8832 0.00000 317 7.9634 0.00000 318 7.9643 0.00000 319 7.9869 0.00000 320 8.0198 0.00000 321 8.0311 0.00000 322 8.0504 0.00000 323 8.0623 0.00000 324 8.1391 0.00000 325 8.1481 0.00000 326 8.2461 0.00000 327 8.2798 0.00000 328 8.2842 0.00000 329 8.2923 0.00000 330 8.3596 0.00000 331 8.3828 0.00000 332 8.3855 0.00000 333 8.4304 0.00000 334 8.4547 0.00000 335 8.4874 0.00000 336 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6.09905 6.09840 -0.006432 -0.000408 0.013122 13.61941 6.09905 2.99353 0.006432 -0.000408 -0.013122 22.56271 3.18437 2.52096 0.014191 0.012630 -0.016533 16.18232 3.18437 6.57097 -0.014191 0.012630 0.016533 6.26209 4.93264 6.69476 -0.014191 -0.012630 0.016533 12.64248 4.93264 2.64474 0.014191 -0.012630 -0.016533 13.09673 0.00000 7.65528 0.014816 0.000000 0.004525 5.80785 0.00000 1.68423 -0.014816 0.000000 -0.004525 12.13270 0.00000 8.93552 0.018923 0.000000 0.047376 6.77188 0.00000 0.40398 -0.018923 0.000000 -0.047376 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7270233951 eV energy without entropy= -688.7270233951 energy(sigma->0) = -688.72702340 d Force = 0.2219361E-02[-0.918E-04, 0.453E-02] d Energy = 0.2293898E-02-0.745E-04 d Force = 0.3627545E+01[ 0.364E+01, 0.361E+01] d Ewald = 0.3059728E+01 0.568E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1266065E-02 (-0.1593442E+00) number of electron 560.0000013 magnetization augmentation part 35.1551468 magnetization free energy = -0.676389492721E+03 energy without entropy= -0.676389492721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3020660E-02 (-0.3565665E-02) number of electron 560.0000013 magnetization augmentation part 35.1558430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 1.0294 free energy = -0.676392513380E+03 energy without entropy= -0.676392513380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2577494E-03 (-0.7463828E-04) number of electron 560.0000013 magnetization augmentation part 35.1559909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 1.0802 1.7764 free energy = -0.676392255631E+03 energy without entropy= -0.676392255631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6073417E-04 (-0.4307393E-04) number of electron 560.0000013 magnetization augmentation part 35.1561749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 2.2431 1.0261 1.0261 free energy = -0.676392194897E+03 energy without entropy= -0.676392194897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1927910E-06 (-0.7435553E-05) number of electron 560.0000013 magnetization augmentation part 35.1561749 magnetization free energy = -0.676392195089E+03 energy without entropy= -0.676392195089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6370 2 -35.6370 3 -35.3362 4 -35.3362 5 -35.1439 6 -35.1439 7 -35.1439 8 -35.1439 9 -39.1934 10 -39.8263 11 -39.1167 12 -39.1167 13 -39.0608 14 -39.0608 15 -39.0608 16 -39.0608 17 -95.0893 18 -95.0893 19 -95.0893 20 -95.0893 21 -94.8888 22 -94.8888 23 -94.8888 24 -94.8888 25 -93.8830 26 -93.8830 27 -93.6982 28 -93.6982 29 -93.3381 30 -93.3381 31 -93.3381 32 -93.3381 33 -74.4390 34 -74.4390 35 -74.4390 36 -74.4390 37 -74.5393 38 -74.5393 39 -74.5393 40 -74.5393 41 -74.5879 42 -74.5879 43 -74.5879 44 -74.5879 45 -74.7526 46 -74.7526 47 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0.561E-13 -.889E+02 -.342E+00 0.847E-21 0.816E+01 0.185E-03 0.285E-07 -.154E-03 ----------------------------------------------------------------------------------------------- -.102E-09 -.114E-09 -.161E-09 0.266E-13 0.530E-12 0.540E-12 -.195E-13 -.355E-14 0.711E-14 0.744E-11 -.583E-11 -.596E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34867 0.00000 3.91415 -0.019275 0.000000 0.022295 5.55565 0.00000 5.42614 0.019275 0.000000 -0.022295 2.85652 0.00000 8.70119 -0.013392 0.000000 0.025462 16.04781 0.00000 0.63909 0.013392 0.000000 -0.025462 22.89904 5.00202 7.85065 0.014930 -0.003819 -0.018752 15.84597 5.00202 1.24104 -0.014930 -0.003819 0.018752 5.92563 3.11329 1.36534 -0.014930 0.003819 0.018752 12.97870 3.11329 7.97495 0.014930 0.003819 -0.018752 9.45216 0.00000 4.67014 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.49199 4.05765 4.73229 -0.000000 0.000000 -0.000000 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0.017292 0.023527 6.26120 4.93093 6.69685 -0.000844 -0.017292 0.023527 12.64313 4.93093 2.64344 0.000844 -0.017292 -0.023527 13.09702 0.00000 7.65790 0.019032 0.000000 0.003611 5.80731 0.00000 1.68239 -0.019032 0.000000 -0.003611 12.13486 0.00000 8.93905 0.015650 0.000000 0.031351 6.76947 0.00000 0.40123 -0.015650 0.000000 -0.031351 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7311506454 eV energy without entropy= -688.7311506454 energy(sigma->0) = -688.73115065 d Force = 0.4087493E-02[ 0.235E-02, 0.582E-02] d Energy = 0.4127250E-02-0.398E-04 d Force =-0.4992362E+00[-0.486E+00,-0.512E+00] d Ewald =-0.2807506E+00-0.218E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004127 1 .order -0.004138 -0.005871 -0.002406 (g-gl).g = 0.186E-01 g.g = 0.187E-01 gl.gl = 0.172E-01 g(Force) = 0.186E-01 g(Stress)= 0.110E-03 ortho =-0.154E-03 gamma = 1.07852 trial = 0.31731 opt step = 0.53755 (harmonic = 0.53755) maximal distance =0.01581438 next E = -688.731997 (d E = -0.00497) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5979277E-03 (-0.7667159E-01) number of electron 560.0000014 magnetization augmentation part 35.1567863 magnetization free energy = -0.676391596969E+03 energy without entropy= -0.676391596969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1458850E-02 (-0.1719287E-02) number of electron 560.0000014 magnetization augmentation part 35.1572597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 1.0365 free energy = -0.676393055819E+03 energy without entropy= -0.676393055819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1248263E-03 (-0.3548463E-04) number of electron 560.0000014 magnetization augmentation part 35.1574300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0728 1.8003 free energy = -0.676392930992E+03 energy without entropy= -0.676392930992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3032672E-04 (-0.2033981E-04) number of electron 560.0000014 magnetization augmentation part 35.1575710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 2.2670 1.0309 1.0309 free energy = -0.676392900666E+03 energy without entropy= -0.676392900666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4071408E-06 (-0.3715225E-05) number of electron 560.0000014 magnetization augmentation part 35.1575710 magnetization free energy = -0.676392900258E+03 energy without entropy= -0.676392900258E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6355 2 -35.6355 3 -35.3334 4 -35.3334 5 -35.1404 6 -35.1404 7 -35.1404 8 -35.1404 9 -39.1927 10 -39.8322 11 -39.1138 12 -39.1138 13 -39.0675 14 -39.0675 15 -39.0675 16 -39.0675 17 -95.0887 18 -95.0887 19 -95.0887 20 -95.0887 21 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1119.78067 1119.78067 1119.78067 Ewald -5252.89768 -7911.24083 -7431.06198 0.00000 0.00000 345.94898 Hartree 5882.12749 4100.93160 4357.88021 -0.00002 0.00002 324.21016 E(xc) -2507.08554 -2511.95481 -2509.82223 0.00012 0.00002 0.66278 Local -8855.41506 -4604.52029 -5232.06124 0.00120 -0.00001 -688.75886 n-local -686.30479 -694.45493 -690.49635 0.00287 -0.00092 -2.65555 augment 156.92747 168.30182 160.70224 -0.00103 0.00026 2.36142 Kinetic 10151.91536 10343.02421 10234.53973 0.06650 0.00241 18.67598 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.38442 -9.75659 -8.97022 0.00000 -0.00000 -0.23819 ------------------------------------------------------------------------------------- Total -0.33651 0.11084 0.49083 0.00000 0.00000 0.20672 in kB -0.34963 0.11516 0.50997 0.00000 0.00000 0.21478 external 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0.004488 -0.007845 -0.013717 15.20337 2.01887 6.22664 -0.004488 -0.007845 0.013717 25.12379 6.09525 6.10200 -0.004488 0.007845 0.013717 13.62121 6.09525 2.98953 0.004488 0.007845 -0.013717 22.56399 3.18437 2.51788 -0.008001 0.020542 -0.028331 16.18100 3.18437 6.57365 0.008001 0.020542 0.028331 6.26058 4.92974 6.69829 0.008001 -0.020542 0.028331 12.64357 4.92974 2.64253 -0.008001 -0.020542 -0.028331 13.09722 0.00000 7.65971 0.022265 0.000000 0.002969 5.80693 0.00000 1.68111 -0.022265 -0.000000 -0.002969 12.13636 0.00000 8.94151 0.013467 0.000000 0.020684 6.76779 0.00000 0.39932 -0.013467 0.000000 -0.020684 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7319630638 eV energy without entropy= -688.7319630638 energy(sigma->0) = -688.73196306 d Force = 0.7959717E-03[-0.422E-04, 0.163E-02] d Energy = 0.8124185E-03-0.164E-04 d Force =-0.3309105E+00[-0.325E+00,-0.337E+00] d Ewald =-0.1781912E+00-0.153E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1196693E-02 (-0.1390128E+00) number of electron 560.0000015 magnetization augmentation part 35.1609844 magnetization free energy = -0.676394097358E+03 energy without entropy= -0.676394097358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2790473E-02 (-0.3222699E-02) number of electron 560.0000015 magnetization augmentation part 35.1594850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 1.0482 free energy = -0.676396887831E+03 energy without entropy= -0.676396887831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2448511E-03 (-0.6519231E-04) number of electron 560.0000015 magnetization augmentation part 35.1601239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 1.0543 2.0160 free energy = -0.676396642980E+03 energy without entropy= -0.676396642980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4663326E-04 (-0.4003800E-04) number of electron 560.0000015 magnetization augmentation part 35.1609486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.3542 1.0357 1.0357 free energy = -0.676396596346E+03 energy without entropy= -0.676396596346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2152352E-05 (-0.6399025E-05) number of electron 560.0000015 magnetization augmentation part 35.1609486 magnetization free energy = -0.676396598499E+03 energy without entropy= -0.676396598499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6359 2 -35.6359 3 -35.3327 4 -35.3327 5 -35.1452 6 -35.1452 7 -35.1452 8 -35.1452 9 -39.1888 10 -39.8196 11 -39.1151 12 -39.1151 13 -39.0709 14 -39.0709 15 -39.0709 16 -39.0709 17 -95.0896 18 -95.0896 19 -95.0896 20 -95.0896 21 -94.8927 22 -94.8927 23 -94.8927 24 -94.8927 25 -93.8849 26 -93.8849 27 -93.6968 28 -93.6968 29 -93.3308 30 -93.3308 31 -93.3308 32 -93.3308 33 -74.4415 34 -74.4415 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-0.001289 -0.006476 0.012484 25.12184 6.09358 6.10513 -0.001289 0.006476 0.012484 13.62165 6.09358 2.98787 0.001289 0.006476 -0.012484 22.56354 3.18478 2.51665 -0.007144 0.018892 -0.025992 16.17994 3.18478 6.57635 0.007144 0.018892 0.025992 6.25987 4.92801 6.70116 0.007144 -0.018892 0.025992 12.64348 4.92801 2.64146 -0.007144 -0.018892 -0.025992 13.09748 0.00000 7.66284 -0.008165 -0.000000 0.006876 5.80587 0.00000 1.67978 0.008165 -0.000000 -0.006876 12.13812 0.00000 8.94578 0.004279 -0.000000 -0.016242 6.76523 0.00000 0.39684 -0.004279 -0.000000 0.016242 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7353259760 eV energy without entropy= -688.7353259760 energy(sigma->0) = -688.73532598 d Force = 0.3281046E-02[ 0.162E-02, 0.494E-02] d Energy = 0.3362912E-02-0.819E-04 d Force =-0.2849710E+01[-0.285E+01,-0.285E+01] d Ewald =-0.3013566E+01 0.164E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003363 1 .order -0.003365 -0.005037 -0.001692 (g-gl).g = 0.139E-01 g.g = 0.140E-01 gl.gl = 0.187E-01 g(Force) = 0.138E-01 g(Stress)= 0.168E-03 ortho =-0.586E-04 gamma = 0.74191 trial = 0.36136 opt step = 0.54420 (harmonic = 0.54420) maximal distance =0.01214034 next E = -688.735756 (d E = -0.00379) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6172500E-04 (-0.3559444E-01) number of electron 560.0000016 magnetization augmentation part 35.1620512 magnetization free energy = -0.676396534621E+03 energy without entropy= -0.676396534621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7282892E-03 (-0.8349252E-03) number of electron 560.0000016 magnetization augmentation part 35.1612608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 1.0543 free energy = -0.676397262910E+03 energy without entropy= -0.676397262910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6128459E-04 (-0.1640858E-04) number of electron 560.0000016 magnetization augmentation part 35.1616480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 1.0496 2.0462 free energy = -0.676397201626E+03 energy without entropy= -0.676397201626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1228893E-04 (-0.1015682E-04) number of electron 560.0000016 magnetization augmentation part 35.1620789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 2.3790 1.0435 1.0435 free energy = -0.676397189337E+03 energy without entropy= -0.676397189337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) :-0.3918831E-07 (-0.1636077E-05) number of electron 560.0000016 magnetization augmentation part 35.1620789 magnetization free energy = -0.676397189376E+03 energy without entropy= -0.676397189376E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6366 2 -35.6366 3 -35.3325 4 -35.3325 5 -35.1487 6 -35.1487 7 -35.1487 8 -35.1487 9 -39.1864 10 -39.8116 11 -39.1164 12 -39.1164 13 -39.0721 14 -39.0721 15 -39.0721 16 -39.0721 17 -95.0900 18 -95.0900 19 -95.0900 20 -95.0900 21 -94.8922 22 -94.8922 23 -94.8922 24 -94.8922 25 -93.8871 26 -93.8871 27 -93.6960 28 -93.6960 29 -93.3301 30 -93.3301 31 -93.3301 32 -93.3301 33 -74.4398 34 -74.4398 35 -74.4398 36 -74.4398 37 -74.5410 38 -74.5410 39 -74.5410 40 -74.5410 41 -74.5989 42 -74.5989 43 -74.5989 44 -74.5989 45 -74.7517 46 -74.7517 47 -74.7517 48 -74.7517 49 -74.5950 50 -74.5950 51 -74.5950 52 -74.5950 53 -74.5265 54 -74.5265 55 -74.5265 56 -74.5265 57 -74.6540 58 -74.6540 59 -74.6540 60 -74.6540 61 -74.2097 62 -74.2097 63 -74.2097 64 -74.2097 65 -75.7944 66 -75.7944 67 -74.9422 68 -74.9422 69 -75.2446 70 -75.2446 71 -75.2446 72 -75.2446 73 -74.8841 74 -74.8841 75 -74.8841 76 -74.8841 77 -75.2030 78 -75.2030 79 -75.2030 80 -75.2030 81 -75.0937 82 -75.0937 83 -75.0937 84 -75.0937 85 -75.0430 86 -75.0430 87 -39.1071 88 -39.1071 89 -39.4621 90 -39.4621 91 -37.9935 92 -37.9935 93 -39.0529 94 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7357457517 eV energy without entropy= -688.7357457517 energy(sigma->0) = -688.73574575 d Force = 0.3860315E-03[-0.482E-04, 0.820E-03] d Energy = 0.4197756E-03-0.337E-04 d Force =-0.1439252E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1521458E+01 0.822E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3254312E-02 (-0.1345162E+00) number of electron 560.0000016 magnetization augmentation part 35.1639253 magnetization free energy = -0.676400443648E+03 energy without entropy= -0.676400443648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2463759E-02 (-0.3018141E-02) number of electron 560.0000016 magnetization augmentation part 35.1568175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 0.9227 free energy = -0.676402907407E+03 energy without entropy= -0.676402907407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1958970E-03 (-0.5654602E-04) number of electron 560.0000016 magnetization augmentation part 35.1560303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 1.0539 1.9245 free energy = -0.676402711510E+03 energy without entropy= -0.676402711510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5595879E-04 (-0.4285780E-04) number of electron 560.0000016 magnetization augmentation part 35.1572072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.2512 0.9704 0.9704 free energy = -0.676402655551E+03 energy without entropy= -0.676402655551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2305518E-05 (-0.7139927E-05) number of electron 560.0000016 magnetization augmentation part 35.1572072 magnetization free energy = -0.676402657857E+03 energy without entropy= -0.676402657857E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6393 2 -35.6393 3 -35.3327 4 -35.3327 5 -35.1496 6 -35.1496 7 -35.1496 8 -35.1496 9 -39.1879 10 -39.8260 11 -39.1187 12 -39.1187 13 -39.0738 14 -39.0738 15 -39.0738 16 -39.0738 17 -95.0933 18 -95.0933 19 -95.0933 20 -95.0933 21 -94.8929 22 -94.8929 23 -94.8929 24 -94.8929 25 -93.8911 26 -93.8911 27 -93.6998 28 -93.6998 29 -93.3273 30 -93.3273 31 -93.3273 32 -93.3273 33 -74.4390 34 -74.4390 35 -74.4390 36 -74.4390 37 -74.5401 38 -74.5401 39 -74.5401 40 -74.5401 41 -74.6010 42 -74.6010 43 -74.6010 44 -74.6010 45 -74.7568 46 -74.7568 47 -74.7568 48 -74.7568 49 -74.6101 50 -74.6101 51 -74.6101 52 -74.6101 53 -74.5280 54 -74.5280 55 -74.5280 56 -74.5280 57 -74.6594 58 -74.6594 59 -74.6594 60 -74.6594 61 -74.2027 62 -74.2027 63 -74.2027 64 -74.2027 65 -75.7991 66 -75.7991 67 -74.9382 68 -74.9382 69 -75.2419 70 -75.2419 71 -75.2419 72 -75.2419 73 -74.8837 74 -74.8837 75 -74.8837 76 -74.8837 77 -75.2020 78 -75.2020 79 -75.2020 80 -75.2020 81 -75.0923 82 -75.0923 83 -75.0923 84 -75.0923 85 -75.0430 86 -75.0430 87 -39.1083 88 -39.1083 89 -39.4608 90 -39.4608 91 -37.9926 92 -37.9926 93 -39.0422 94 -39.0422 95 -38.3298 96 -38.3298 97 -38.3298 98 -38.3298 99 -38.8866 100 -38.8867 101 -38.8866 102 -38.8867 103 -38.2749 104 -38.2748 105 -38.2749 106 -38.2748 107 -38.5577 108 -38.5577 109 -38.5577 110 -38.5577 111 -38.8722 112 -38.8722 113 -38.8722 114 -38.8722 115 -38.8951 116 -38.8952 117 -38.8951 118 -38.8952 119 -38.6193 120 -38.6192 121 -38.6193 122 -38.6192 123 -38.3742 124 -38.3742 125 -38.3742 126 -38.3742 127 -38.5125 128 -38.5125 129 -38.6982 130 -38.6982 E-fermi : -0.3020 XC(G=0): -8.4919 alpha+bet : -7.6383 Fermi energy: -0.3019602390 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3541 2.00000 2 -28.3541 2.00000 3 -28.0599 2.00000 4 -28.0598 2.00000 5 -27.8753 2.00000 6 -27.8753 2.00000 7 -27.8679 2.00000 8 -27.8678 2.00000 9 -23.5050 2.00000 10 -23.4969 2.00000 11 -23.4434 2.00000 12 -23.4413 2.00000 13 -23.2926 2.00000 14 -23.2841 2.00000 15 -23.2320 2.00000 16 -23.2253 2.00000 17 -20.5141 2.00000 18 -20.5034 2.00000 19 -19.9583 2.00000 20 -19.9374 2.00000 21 -19.9359 2.00000 22 -19.9346 2.00000 23 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0.013151 -0.003987 -0.011999 15.84527 4.99902 1.24249 -0.013151 -0.003987 0.011999 5.92460 3.11200 1.36748 -0.013151 0.003987 0.011999 12.97978 3.11200 7.97847 0.013151 0.003987 -0.011999 9.45219 0.00000 4.67297 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.49185 4.05551 4.73547 0.000000 -0.000000 -0.000000 14.41253 4.05551 4.61048 -0.000000 -0.000000 0.000000 19.60915 4.02806 2.13832 -0.001736 0.005305 0.031631 19.13657 4.02806 6.95765 0.001736 0.005305 -0.031631 9.21590 4.08296 7.08264 0.001736 -0.005305 -0.031631 9.68848 4.08296 2.26331 -0.001736 -0.005305 0.031631 21.27909 5.33415 4.69684 0.002518 -0.003091 -0.024804 17.46664 5.33415 4.39913 -0.002518 -0.003091 0.024804 7.54596 2.77687 4.52412 -0.002518 0.003091 0.024804 11.35842 2.77687 4.82183 0.002518 0.003091 -0.024804 16.97660 2.72402 9.21529 0.026211 0.036494 -0.005054 21.76912 2.72402 -0.11932 -0.026211 0.036494 0.005054 11.84845 5.38700 0.00567 -0.026211 -0.036494 0.005054 7.05593 5.38700 9.34028 0.026211 -0.036494 -0.005054 3.96263 0.00000 2.47147 0.000821 -0.000000 -0.012631 14.94175 0.00000 6.87447 -0.000821 -0.000000 0.012631 2.05113 0.00000 5.54646 -0.023353 -0.000000 0.017455 16.85325 0.00000 3.79949 0.023353 -0.000000 -0.017455 23.32925 6.31795 1.02101 0.010644 0.012534 -0.004648 15.41648 6.31795 8.07496 -0.010644 0.012534 0.004648 5.49581 1.79306 8.19995 -0.010644 -0.012534 0.004648 13.40858 1.79306 1.14600 0.010644 -0.012534 -0.004648 20.36482 3.79457 8.56173 -0.038508 0.011169 -0.053243 18.38091 3.79457 0.53425 0.038508 0.011169 0.053243 8.46024 4.31645 0.65923 0.038508 -0.011169 0.053243 10.44414 4.31645 8.68671 -0.038508 -0.011169 -0.053243 20.87720 4.25829 3.77386 -0.004444 0.026403 0.024453 17.86853 4.25829 5.32211 0.004444 0.026403 -0.024453 7.94786 3.85273 5.44710 0.004444 -0.026403 -0.024453 10.95653 3.85273 3.89885 -0.004444 -0.026403 0.024453 20.71444 5.10544 6.04636 -0.008803 -0.026362 -0.019749 18.03129 5.10544 3.04961 0.008803 -0.026362 0.019749 8.11062 3.00558 3.17460 0.008803 0.026362 0.019749 10.79377 3.00558 6.17135 -0.008803 0.026362 -0.019749 20.82768 6.66583 4.15599 -0.005337 0.015062 -0.000762 17.91804 6.66583 4.93998 0.005337 0.015062 0.000762 7.99737 1.44519 5.06497 0.005337 -0.015062 0.000762 10.90701 1.44519 4.28098 -0.005337 -0.015062 -0.000762 20.31685 1.39063 9.00322 0.000160 0.024876 0.037137 18.42888 1.39063 0.09276 -0.000160 0.024876 -0.037137 8.50821 6.72039 0.21774 -0.000160 -0.024876 -0.037137 10.39617 6.72039 9.12820 0.000160 -0.024876 0.037137 21.24409 2.99759 1.25555 0.009741 -0.020009 0.024772 17.50163 2.99759 7.84042 -0.009741 -0.020009 -0.024772 7.58096 5.11343 7.96541 -0.009741 0.020009 -0.024772 11.32342 5.11343 1.38054 0.009741 0.020009 0.024772 22.76792 5.40852 4.79321 0.015976 -0.009286 0.004940 15.97780 5.40852 4.30276 -0.015976 -0.009286 -0.004940 6.05713 2.70250 4.42774 -0.015976 0.009286 -0.004940 12.84725 2.70250 4.91820 0.015976 0.009286 0.004940 3.39766 2.67460 0.13189 0.051074 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6.25403 0.002285 0.002178 0.028005 3.57470 2.99244 3.23206 -0.006697 0.005599 -0.018804 15.32968 2.99244 6.11389 0.006697 0.005599 0.018804 25.25035 5.11858 5.98890 0.006697 -0.005599 0.018804 13.49537 5.11858 3.10707 -0.006697 -0.005599 -0.018804 12.15185 0.00000 7.97014 0.034768 -0.000000 0.004115 6.75254 0.00000 1.37581 -0.034768 -0.000000 -0.004115 1.78317 0.00000 1.99661 0.001131 -0.000000 0.081968 17.12121 0.00000 7.34933 -0.001131 -0.000000 -0.081968 0.86616 0.00000 3.21345 0.001401 -0.000000 -0.015933 18.03822 0.00000 6.13249 -0.001401 -0.000000 0.015933 10.81180 0.00000 7.08998 -0.028240 -0.000000 -0.027584 8.09258 0.00000 2.25597 0.028240 -0.000000 0.027584 9.29511 0.00000 7.42769 0.023474 -0.000000 -0.010387 9.60928 0.00000 1.91826 -0.023474 -0.000000 0.010387 4.23613 2.44455 6.86416 0.008904 -0.013369 0.017516 14.66825 2.44455 2.48179 -0.008904 -0.013369 -0.017516 24.58892 5.66647 2.35680 -0.008904 0.013369 -0.017516 14.15681 5.66647 6.73917 0.008904 0.013369 0.017516 3.06104 2.00708 5.87664 -0.038995 0.006495 -0.028967 15.84334 2.00708 3.46931 0.038995 0.006495 0.028967 25.76401 6.10394 3.34432 0.038995 -0.006495 0.028967 12.98171 6.10394 5.75165 -0.038995 -0.006495 -0.028967 21.23013 5.84741 1.07495 0.007431 0.007656 -0.010779 17.51560 5.84741 8.02103 -0.007431 0.007656 0.010779 7.59492 2.26361 8.14601 -0.007431 -0.007656 0.010779 11.30946 2.26361 1.19993 0.007431 -0.007656 -0.010779 20.44648 6.32375 2.32340 0.005169 0.003822 -0.008257 18.29925 6.32375 6.77257 -0.005169 0.003822 0.008257 8.37858 1.78727 6.89756 -0.005169 -0.003822 0.008257 10.52581 1.78727 2.44839 0.005169 -0.003822 -0.008257 20.39245 1.81975 5.67881 -0.012611 0.004187 0.010368 18.35327 1.81975 3.41716 0.012611 0.004187 -0.010368 8.43260 6.29127 3.54215 0.012611 -0.004187 -0.010368 10.47178 6.29127 5.80380 -0.012611 -0.004187 0.010368 19.27587 1.48822 6.72945 0.001211 0.005820 0.006106 19.46986 1.48822 2.36652 -0.001211 0.005820 -0.006106 9.54918 6.62280 2.49151 -0.001211 -0.005820 -0.006106 9.35520 6.62280 6.85444 0.001211 -0.005820 0.006106 3.70315 2.01962 3.11054 -0.004085 0.000439 -0.010889 15.20123 2.01962 6.23541 0.004085 0.000439 0.010889 25.12190 6.09140 6.11042 0.004085 -0.000439 0.010889 13.62382 6.09140 2.98555 -0.004085 -0.000439 -0.010889 22.56532 3.18576 2.51471 0.020302 0.009445 -0.010606 16.18041 3.18576 6.58126 -0.020302 0.009445 0.010606 6.25974 4.92526 6.70625 -0.020302 -0.009445 0.010606 12.64465 4.92526 2.63970 0.020302 -0.009445 -0.010606 13.09892 0.00000 7.66810 -0.036813 -0.000000 0.011564 5.80546 0.00000 1.67785 0.036813 -0.000000 -0.011564 12.14206 0.00000 8.95192 -0.007517 -0.000000 -0.020529 6.76232 0.00000 0.39403 0.007517 -0.000000 0.020529 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7392121371 eV energy without entropy= -688.7392121371 energy(sigma->0) = -688.73921214 d Force = 0.3347596E-02[ 0.223E-02, 0.446E-02] d Energy = 0.3466385E-02-0.119E-03 d Force =-0.8863042E+00[-0.877E+00,-0.896E+00] d Ewald =-0.2235975E+01 0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003466 1 .order -0.003438 -0.004630 -0.002246 (g-gl).g = 0.118E-01 g.g = 0.117E-01 gl.gl = 0.140E-01 g(Force) = 0.114E-01 g(Stress)= 0.296E-03 ortho =-0.113E-03 gamma = 0.84314 trial = 0.39793 opt step = 0.77293 (harmonic = 0.77293) maximal distance =0.01486272 next E = -688.740242 (d E = -0.00450) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9601812E-03 (-0.1193917E+00) number of electron 560.0000014 magnetization augmentation part 35.1592291 magnetization free energy = -0.676403615733E+03 energy without entropy= -0.676403615733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2206395E-02 (-0.2694579E-02) number of electron 560.0000014 magnetization augmentation part 35.1525880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 0.9279 free energy = -0.676405822128E+03 energy without entropy= -0.676405822128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1697058E-03 (-0.5006540E-04) number of electron 560.0000014 magnetization augmentation part 35.1519409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 1.0502 1.9432 free energy = -0.676405652422E+03 energy without entropy= -0.676405652422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4736071E-04 (-0.3820220E-04) number of electron 560.0000014 magnetization augmentation part 35.1530643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.2626 0.9701 0.9701 free energy = -0.676405605061E+03 energy without entropy= -0.676405605061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1498978E-05 (-0.6379383E-05) number of electron 560.0000014 magnetization augmentation part 35.1530643 magnetization free energy = -0.676405606560E+03 energy without entropy= -0.676405606560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6421 2 -35.6421 3 -35.3332 4 -35.3332 5 -35.1500 6 -35.1500 7 -35.1500 8 -35.1500 9 -39.1894 10 -39.8412 11 -39.1204 12 -39.1204 13 -39.0755 14 -39.0755 15 -39.0755 16 -39.0755 17 -95.0965 18 -95.0965 19 -95.0965 20 -95.0965 21 -94.8943 22 -94.8943 23 -94.8943 24 -94.8943 25 -93.8954 26 -93.8954 27 -93.7039 28 -93.7039 29 -93.3244 30 -93.3244 31 -93.3244 32 -93.3244 33 -74.4386 34 -74.4386 35 -74.4386 36 -74.4386 37 -74.5395 38 -74.5395 39 -74.5395 40 -74.5395 41 -74.6031 42 -74.6031 43 -74.6031 44 -74.6031 45 -74.7614 46 -74.7614 47 -74.7614 48 -74.7614 49 -74.6242 50 -74.6242 51 -74.6242 52 -74.6242 53 -74.5300 54 -74.5300 55 -74.5300 56 -74.5300 57 -74.6645 58 -74.6645 59 -74.6645 60 -74.6645 61 -74.1966 62 -74.1966 63 -74.1966 64 -74.1966 65 -75.8041 66 -75.8041 67 -74.9345 68 -74.9345 69 -75.2389 70 -75.2389 71 -75.2389 72 -75.2389 73 -74.8824 74 -74.8824 75 -74.8824 76 -74.8824 77 -75.2024 78 -75.2024 79 -75.2024 80 -75.2024 81 -75.0908 82 -75.0908 83 -75.0908 84 -75.0908 85 -75.0422 86 -75.0422 87 -39.1105 88 -39.1105 89 -39.4615 90 -39.4615 91 -37.9916 92 -37.9916 93 -39.0317 94 -39.0317 95 -38.3213 96 -38.3213 97 -38.3213 98 -38.3213 99 -38.8836 100 -38.8837 101 -38.8836 102 -38.8837 103 -38.2744 104 -38.2744 105 -38.2744 106 -38.2744 107 -38.5475 108 -38.5475 109 -38.5475 110 -38.5475 111 -38.8622 112 -38.8622 113 -38.8622 114 -38.8622 115 -38.8782 116 -38.8782 117 -38.8782 118 -38.8782 119 -38.6184 120 -38.6184 121 -38.6184 122 -38.6184 123 -38.3645 124 -38.3645 125 -38.3645 126 -38.3645 127 -38.5113 128 -38.5113 129 -38.6991 130 -38.6991 E-fermi : -0.3033 XC(G=0): -8.4911 alpha+bet : -7.6367 Fermi energy: -0.3032731768 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3569 2.00000 2 -28.3569 2.00000 3 -28.0604 2.00000 4 -28.0604 2.00000 5 -27.8756 2.00000 6 -27.8755 2.00000 7 -27.8681 2.00000 8 -27.8681 2.00000 9 -23.5046 2.00000 10 -23.4965 2.00000 11 -23.4431 2.00000 12 -23.4410 2.00000 13 -23.2998 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4.25698 3.77468 0.003348 0.037632 0.033045 17.86917 4.25698 5.32339 -0.003348 0.037632 -0.033045 7.94776 3.85300 5.44847 -0.003348 -0.037632 -0.033045 10.95797 3.85300 3.89976 0.003348 -0.037632 0.033045 20.71525 5.10394 6.04746 0.000995 -0.015308 -0.035731 18.03331 5.10394 3.05061 -0.000995 -0.015308 0.035731 8.11189 3.00603 3.17569 -0.000995 0.015308 0.035731 10.79384 3.00603 6.17254 0.000995 0.015308 -0.035731 20.82960 6.66444 4.15584 -0.003182 0.012336 0.008514 17.91896 6.66444 4.94223 0.003182 0.012336 -0.008514 7.99755 1.44554 5.06730 0.003182 -0.012336 -0.008514 10.90818 1.44554 4.28092 -0.003182 -0.012336 0.008514 20.31849 1.39100 9.00684 -0.025504 -0.016726 0.024891 18.43007 1.39100 0.09123 0.025504 -0.016726 -0.024891 8.50866 6.71898 0.21631 0.025504 0.016726 -0.024891 10.39708 6.71898 9.13192 -0.025504 0.016726 0.024891 21.24610 2.99901 1.25556 0.003322 -0.029267 0.028119 17.50246 2.99901 7.84251 -0.003322 -0.029267 -0.028119 7.58105 5.11096 7.96758 -0.003322 0.029267 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7402690280 eV energy without entropy= -688.7402690280 energy(sigma->0) = -688.74026903 d Force = 0.1100835E-02[ 0.976E-04, 0.210E-02] d Energy = 0.1056891E-02 0.439E-04 d Force =-0.8177977E+00[-0.809E+00,-0.826E+00] d Ewald =-0.2088287E+01 0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2001907E-02 (-0.1269879E+00) number of electron 560.0000012 magnetization augmentation part 35.1593404 magnetization free energy = -0.676407606969E+03 energy without entropy= -0.676407606969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2545606E-02 (-0.3028629E-02) number of electron 560.0000012 magnetization augmentation part 35.1550956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 0.9601 free energy = -0.676410152575E+03 energy without entropy= -0.676410152575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1543755E-03 (-0.6130170E-04) number of electron 560.0000012 magnetization augmentation part 35.1540650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 1.0820 1.6617 free energy = -0.676409998199E+03 energy without entropy= -0.676409998199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3462735E-04 (-0.3682283E-04) number of electron 560.0000012 magnetization augmentation part 35.1549028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.1643 0.9899 0.9899 free energy = -0.676409963572E+03 energy without entropy= -0.676409963572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4960384E-06 (-0.5515194E-05) number of electron 560.0000012 magnetization augmentation part 35.1549028 magnetization free energy = -0.676409963076E+03 energy without entropy= -0.676409963076E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-75.0399 86 -75.0399 87 -39.1055 88 -39.1055 89 -39.4659 90 -39.4659 91 -38.0136 92 -38.0136 93 -39.0335 94 -39.0335 95 -38.3125 96 -38.3125 97 -38.3125 98 -38.3125 99 -38.8750 100 -38.8750 101 -38.8750 102 -38.8750 103 -38.2797 104 -38.2797 105 -38.2797 106 -38.2797 107 -38.5494 108 -38.5494 109 -38.5494 110 -38.5494 111 -38.8682 112 -38.8682 113 -38.8682 114 -38.8682 115 -38.8914 116 -38.8915 117 -38.8914 118 -38.8915 119 -38.6176 120 -38.6176 121 -38.6176 122 -38.6176 123 -38.3720 124 -38.3720 125 -38.3720 126 -38.3720 127 -38.5284 128 -38.5284 129 -38.6981 130 -38.6981 E-fermi : -0.3030 XC(G=0): -8.4904 alpha+bet : -7.6358 Fermi energy: -0.3030229190 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3581 2.00000 2 -28.3581 2.00000 3 -28.0565 2.00000 4 -28.0565 2.00000 5 -27.8763 2.00000 6 -27.8762 2.00000 7 -27.8689 2.00000 8 -27.8688 2.00000 9 -23.5100 2.00000 10 -23.5020 2.00000 11 -23.4485 2.00000 12 -23.4464 2.00000 13 -23.2973 2.00000 14 -23.2887 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7436912145 eV energy without entropy= -688.7436912145 energy(sigma->0) = -688.74369121 d Force = 0.3492531E-02[ 0.244E-02, 0.454E-02] d Energy = 0.3422186E-02 0.703E-04 d Force =-0.1200473E+01[-0.119E+01,-0.121E+01] d Ewald =-0.1886057E+01 0.686E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003422 1 .order -0.003425 -0.004449 -0.002400 (g-gl).g = 0.133E-01 g.g = 0.134E-01 gl.gl = 0.117E-01 g(Force) = 0.132E-01 g(Stress)= 0.115E-03 ortho =-0.822E-04 gamma = 1.13165 trial = 0.33534 opt step = 0.72826 (harmonic = 0.72826) maximal distance =0.01589608 next E = -688.745100 (d E = -0.00483) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7446976E-03 (-0.1742287E+00) number of electron 560.0000008 magnetization augmentation part 35.1620065 magnetization free energy = -0.676409218874E+03 energy without entropy= -0.676409218874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3483763E-02 (-0.4139607E-02) number of electron 560.0000008 magnetization augmentation part 35.1570862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9636 0.9636 free energy = -0.676412702637E+03 energy without entropy= -0.676412702637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2147517E-03 (-0.8332734E-04) number of electron 560.0000008 magnetization augmentation part 35.1558493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 1.0779 1.6825 free energy = -0.676412487885E+03 energy without entropy= -0.676412487885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4881029E-04 (-0.5053863E-04) number of electron 560.0000008 magnetization augmentation part 35.1568111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 2.1778 0.9897 0.9897 free energy = -0.676412439075E+03 energy without entropy= -0.676412439075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.7047565E-06 (-0.7679337E-05) number of electron 560.0000008 magnetization augmentation part 35.1568111 magnetization free energy = -0.676412438370E+03 energy without entropy= -0.676412438370E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6444 2 -35.6444 3 -35.3235 4 -35.3235 5 -35.1518 6 -35.1518 7 -35.1518 8 -35.1518 9 -39.1969 10 -39.8352 11 -39.1226 12 -39.1226 13 -39.0880 14 -39.0880 15 -39.0880 16 -39.0880 17 -95.1059 18 -95.1059 19 -95.1059 20 -95.1059 21 -94.8997 22 -94.8997 23 -94.8997 24 -94.8997 25 -93.8939 26 -93.8939 27 -93.7034 28 -93.7034 29 -93.3193 30 -93.3193 31 -93.3193 32 -93.3193 33 -74.4503 34 -74.4503 35 -74.4503 36 -74.4503 37 -74.5628 38 -74.5628 39 -74.5628 40 -74.5628 41 -74.6104 42 -74.6104 43 -74.6104 44 -74.6104 45 -74.7691 46 -74.7691 47 -74.7691 48 -74.7691 49 -74.6128 50 -74.6128 51 -74.6128 52 -74.6128 53 -74.5439 54 -74.5439 55 -74.5439 56 -74.5439 57 -74.6675 58 -74.6675 59 -74.6675 60 -74.6675 61 -74.1932 62 -74.1932 63 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0.00000 303 7.4581 0.00000 304 7.4677 0.00000 305 7.5430 0.00000 306 7.5488 0.00000 307 7.6012 0.00000 308 7.6239 0.00000 309 7.6577 0.00000 310 7.7606 0.00000 311 7.7670 0.00000 312 7.8130 0.00000 313 7.8410 0.00000 314 7.8453 0.00000 315 7.8869 0.00000 316 7.8959 0.00000 317 7.9459 0.00000 318 7.9527 0.00000 319 7.9899 0.00000 320 8.0113 0.00000 321 8.0264 0.00000 322 8.0302 0.00000 323 8.0782 0.00000 324 8.1409 0.00000 325 8.1421 0.00000 326 8.2436 0.00000 327 8.2718 0.00000 328 8.2729 0.00000 329 8.3021 0.00000 330 8.3488 0.00000 331 8.3840 0.00000 332 8.3888 0.00000 333 8.4224 0.00000 334 8.4277 0.00000 335 8.4849 0.00000 336 8.5408 0.00000 337 8.5539 0.00000 338 8.5633 0.00000 339 8.5670 0.00000 340 8.5756 0.00000 341 8.6235 0.00000 342 8.6389 0.00000 343 8.6535 0.00000 344 8.6655 0.00000 345 8.7191 0.00000 346 8.8155 0.00000 347 8.8430 0.00000 348 8.8721 0.00000 349 8.8743 0.00000 350 8.9304 0.00000 351 8.9403 0.00000 352 8.9734 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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-------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5500800E-03 (-0.1247930E+00) number of electron 560.0000004 magnetization augmentation part 35.1610344 magnetization free energy = -0.676412989155E+03 energy without entropy= -0.676412989155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2523382E-02 (-0.3083061E-02) number of electron 560.0000004 magnetization augmentation part 35.1588978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 1.0513 free energy = -0.676415512537E+03 energy without entropy= -0.676415512537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2108515E-03 (-0.7704923E-04) number of electron 560.0000004 magnetization augmentation part 35.1580610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 1.0465 1.8353 free energy = -0.676415301685E+03 energy without entropy= -0.676415301685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5023860E-04 (-0.4054564E-04) number of electron 560.0000004 magnetization augmentation part 35.1586874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 2.2546 0.9841 0.9841 free energy = -0.676415251447E+03 energy without entropy= -0.676415251447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4130845E-05 (-0.6174276E-05) number of electron 560.0000004 magnetization augmentation part 35.1586874 magnetization free energy = -0.676415247316E+03 energy without entropy= -0.676415247316E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6496 2 -35.6496 3 -35.3225 4 -35.3225 5 -35.1579 6 -35.1579 7 -35.1579 8 -35.1579 9 -39.2011 10 -39.8303 11 -39.1298 12 -39.1298 13 -39.0830 14 -39.0830 15 -39.0830 16 -39.0830 17 -95.1084 18 -95.1084 19 -95.1084 20 -95.1084 21 -94.9003 22 -94.9003 23 -94.9003 24 -94.9003 25 -93.8982 26 -93.8982 27 -93.6989 28 -93.6989 29 -93.3186 30 -93.3186 31 -93.3186 32 -93.3186 33 -74.4476 34 -74.4476 35 -74.4476 36 -74.4476 37 -74.5458 38 -74.5458 39 -74.5458 40 -74.5458 41 -74.6169 42 -74.6169 43 -74.6169 44 -74.6169 45 -74.7778 46 -74.7778 47 -74.7778 48 -74.7778 49 -74.6041 50 -74.6041 51 -74.6041 52 -74.6041 53 -74.5329 54 -74.5329 55 -74.5329 56 -74.5329 57 -74.6804 58 -74.6804 59 -74.6804 60 -74.6804 61 -74.2115 62 -74.2115 63 -74.2115 64 -74.2115 65 -75.7804 66 -75.7804 67 -74.9403 68 -74.9403 69 -75.2324 70 -75.2325 71 -75.2324 72 -75.2325 73 -74.8900 74 -74.8900 75 -74.8900 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occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.004 -0.046 0.000 0.004 0.046 0.000 0.000 0.001 -0.001 0.001 -0.007 0.198 0.000 0.032 0.105 0.000 -0.030 -0.078 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.310 0.000 0.000 -1.272 0.000 0.000 0.041 -0.002 0.000 0.000 0.000 -0.004 0.032 0.000 3.031 -0.008 0.000 -1.042 0.016 0.000 0.000 0.027 -0.010 -0.005 -0.046 0.105 0.000 -0.008 3.097 0.000 0.016 -1.103 0.000 0.000 -0.034 -0.018 0.015 0.000 0.000 -1.272 0.000 0.000 1.246 0.000 0.000 -0.031 0.001 0.000 0.000 0.000 0.004 -0.030 0.000 -1.042 0.016 0.000 1.063 -0.023 0.000 0.000 -0.022 0.013 0.004 0.046 -0.078 0.000 0.016 -1.103 0.000 -0.023 1.119 0.000 0.000 0.027 0.015 -0.010 0.000 0.000 0.041 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.000 0.000 0.001 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.027 -0.034 0.000 -0.022 0.027 0.000 0.000 0.005 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.018 0.000 0.013 0.015 0.000 0.000 0.001 0.002 -0.000 0.001 -0.002 0.000 -0.005 0.015 0.000 0.004 -0.010 0.000 0.000 -0.001 -0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.33208 E6 (eV) : -5.7262 E8 (eV) : -6.6059 % E8 : 53.57 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1118.89479 1118.89479 1118.89479 Ewald -5239.47866 -7935.76632 -7405.58737 0.00000 -0.00000 356.17995 Hartree 5891.58113 4093.16799 4366.72972 -0.00002 0.00000 327.95289 E(xc) -2507.10110 -2511.97688 -2509.69948 0.00013 0.00002 0.73239 Local -8878.14627 -4575.78067 -5260.64042 0.00126 0.00001 -700.18230 n-local -686.08819 -694.89681 -690.28834 0.00301 -0.00089 -2.87027 augment 157.04999 168.56636 160.35625 -0.00159 0.00007 2.19909 Kinetic 10153.10864 10347.34708 10228.72155 0.06668 0.00257 15.76068 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.38235 -9.74989 -8.93838 0.00000 -0.00000 -0.24048 ------------------------------------------------------------------------------------- Total 0.43797 -0.19435 -0.45167 0.00000 0.00000 -0.46805 in kB 0.45470 -0.20178 -0.46892 0.00000 0.00000 -0.48592 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1543.25 direct lattice vectors reciprocal lattice vectors 19.847453721 0.000000000 -0.251169495 0.050446630 -0.061680860 0.004925613 9.923726860 8.106242373 -0.125584748 0.000000000 0.123361720 0.000000000 -0.937727459 0.000000000 9.603918688 0.001319321 0.000000000 0.104252982 length of vectors 19.849042932 12.814339302 9.649589989 0.079835159 0.123361720 0.104261330 FORCES acting on ions electron-ion 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0.004951 6.75711 0.00000 0.38794 0.022292 -0.000000 -0.004951 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7473291399 eV energy without entropy= -688.7473291399 energy(sigma->0) = -688.74732914 d Force = 0.2265962E-02[ 0.481E-03, 0.405E-02] d Energy = 0.2268112E-02-0.215E-05 d Force =-0.1071194E+01[-0.107E+01,-0.108E+01] d Ewald =-0.1433468E+01 0.362E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002268 1 .order -0.002299 -0.004086 -0.000511 (g-gl).g = 0.983E-02 g.g = 0.994E-02 gl.gl = 0.134E-01 g(Force) = 0.987E-02 g(Stress)= 0.735E-04 ortho =-0.975E-04 gamma = 0.73580 trial = 0.41392 opt step = 0.47307 (harmonic = 0.47307) maximal distance =0.00772393 next E = -688.747396 (d E = -0.00234) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5572612E-04 (-0.2552660E-02) number of electron 560.0000004 magnetization augmentation part 35.1590869 magnetization free energy = -0.676415307173E+03 energy without entropy= -0.676415307173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5460407E-04 (-0.6579806E-04) number of electron 560.0000004 magnetization augmentation part 35.1587811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0854 1.0854 free energy = -0.676415361777E+03 energy without entropy= -0.676415361777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5029622E-05 (-0.1329668E-05) number of electron 560.0000004 magnetization augmentation part 35.1587811 magnetization free energy = -0.676415356747E+03 energy without entropy= -0.676415356747E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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2.19476 Kinetic 10153.05335 10347.49138 10228.65825 0.06661 0.00256 15.69637 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.38250 -9.74965 -8.93765 0.00000 -0.00000 -0.24056 ------------------------------------------------------------------------------------- Total 0.50100 -0.20223 -0.47171 0.00000 0.00000 -0.50357 in kB 0.52013 -0.20995 -0.48971 0.00000 0.00000 -0.52279 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1543.27 direct lattice vectors reciprocal lattice vectors 19.847654066 0.000000000 -0.251299907 0.050446156 -0.061682208 0.004925818 9.923827033 8.106065140 -0.125649954 0.000000000 0.123364417 0.000000000 -0.937797194 0.000000000 9.604142735 0.001319963 0.000000000 0.104250622 length of vectors 19.849244911 12.814305402 9.649819752 0.079835914 0.123364417 0.104258978 FORCES acting on ions electron-ion 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(eV/Angst) ----------------------------------------------------------------------------------- 13.35004 0.00000 3.93826 0.008595 -0.000000 0.000019 5.55982 0.00000 5.41458 -0.008595 -0.000000 -0.000019 2.84420 0.00000 8.71773 -0.000116 -0.000000 0.007481 16.06565 0.00000 0.63511 0.000116 -0.000000 -0.007481 22.91049 4.99495 7.85547 0.007157 -0.005417 -0.002140 15.84702 4.99495 1.24607 -0.007157 -0.005417 0.002140 5.92319 3.11112 1.37172 -0.007157 0.005417 0.002140 12.98667 3.11112 7.98112 0.007157 0.005417 -0.002140 9.45493 0.00000 4.67642 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49301 4.05303 4.73925 -0.000000 -0.000000 0.000000 14.41684 4.05303 4.61360 -0.000000 -0.000000 0.000000 19.61605 4.02937 2.14100 0.013910 0.011154 0.024148 19.14146 4.02937 6.96054 -0.013910 0.011154 -0.024148 9.21763 4.07669 7.08619 -0.013910 -0.011154 -0.024148 9.69223 4.07669 2.26665 0.013910 -0.011154 0.024148 21.28698 5.32933 4.70005 -0.034507 -0.045840 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0.004888 6.75699 0.00000 0.38771 0.022993 -0.000000 -0.004888 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7473604743 eV energy without entropy= -688.7473604743 energy(sigma->0) = -688.74736047 d Force = 0.3301944E-04[-0.272E-05, 0.688E-04] d Energy = 0.3133436E-04 0.169E-05 d Force =-0.1523510E+00[-0.152E+00,-0.152E+00] d Ewald =-0.2039853E+00 0.516E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7626843E-03 (-0.1006903E+00) number of electron 560.0000000 magnetization augmentation part 35.1582808 magnetization free energy = -0.676416124461E+03 energy without entropy= -0.676416124461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2015155E-02 (-0.2407261E-02) number of electron 560.0000000 magnetization augmentation part 35.1567870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 0.9925 free energy = -0.676418139616E+03 energy without entropy= -0.676418139616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1647782E-03 (-0.5517640E-04) number of electron 560.0000000 magnetization augmentation part 35.1570436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.0536 1.7657 free energy = -0.676417974838E+03 energy without entropy= -0.676417974838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3478487E-04 (-0.3278637E-04) number of electron 560.0000000 magnetization augmentation part 35.1574655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 2.2224 0.9842 0.9842 free energy = -0.676417940053E+03 energy without entropy= -0.676417940053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7164927E-06 (-0.4802831E-05) number of electron 560.0000000 magnetization augmentation part 35.1574655 magnetization free energy = -0.676417940770E+03 energy without entropy= -0.676417940770E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6524 2 -35.6524 3 -35.3207 4 -35.3207 5 -35.1586 6 -35.1586 7 -35.1586 8 -35.1586 9 -39.1975 10 -39.8381 11 -39.1312 12 -39.1312 13 -39.0816 14 -39.0816 15 -39.0816 16 -39.0816 17 -95.1104 18 -95.1104 19 -95.1104 20 -95.1104 21 -94.8993 22 -94.8993 23 -94.8993 24 -94.8993 25 -93.9028 26 -93.9028 27 -93.6987 28 -93.6987 29 -93.3158 30 -93.3158 31 -93.3158 32 -93.3158 33 -74.4513 34 -74.4513 35 -74.4513 36 -74.4513 37 -74.5525 38 -74.5525 39 -74.5525 40 -74.5525 41 -74.6173 42 -74.6173 43 -74.6173 44 -74.6173 45 -74.7804 46 -74.7804 47 -74.7804 48 -74.7804 49 -74.6065 50 -74.6065 51 -74.6065 52 -74.6065 53 -74.5305 54 -74.5305 55 -74.5305 56 -74.5305 57 -74.6811 58 -74.6810 59 -74.6811 60 -74.6810 61 -74.2040 62 -74.2040 63 -74.2040 64 -74.2040 65 -75.7756 66 -75.7756 67 -74.9345 68 -74.9345 69 -75.2344 70 -75.2344 71 -75.2344 72 -75.2344 73 -74.8927 74 -74.8927 75 -74.8927 76 -74.8927 77 -75.2029 78 -75.2029 79 -75.2029 80 -75.2029 81 -75.0934 82 -75.0934 83 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----------------------------------------------------------------------------------- 13.35120 0.00000 3.93908 0.010608 -0.000000 -0.001548 5.56018 0.00000 5.41211 -0.010608 -0.000000 0.001548 2.84237 0.00000 8.71878 0.000319 -0.000000 0.006464 16.06901 0.00000 0.63242 -0.000319 -0.000000 -0.006464 22.91364 4.99376 7.85253 0.006097 -0.006409 -0.000027 15.84816 4.99376 1.24504 -0.006097 -0.006409 0.000027 5.92295 3.11100 1.37185 -0.006097 0.006409 0.000027 12.98843 3.11100 7.97934 0.006097 0.006409 -0.000027 9.45569 0.00000 4.67560 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.49308 4.05238 4.73900 -0.000000 -0.000000 -0.000000 14.41829 4.05238 4.61219 -0.000000 -0.000000 -0.000000 19.61898 4.02990 2.14007 0.014220 0.008449 0.017343 19.14282 4.02990 6.95750 -0.014220 0.008449 -0.017343 9.21761 4.07487 7.08431 -0.014220 -0.008449 -0.017343 9.69377 4.07487 2.26688 0.014220 -0.008449 0.017343 21.28932 5.32798 4.69734 -0.014128 -0.020781 -0.016692 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0.007273 0.024520 20.88908 4.25280 3.77406 0.008585 0.007484 -0.013366 17.87272 4.25280 5.32351 -0.008585 0.007484 0.013366 7.94751 3.85197 5.45032 -0.008585 -0.007484 0.013366 10.96387 3.85197 3.90087 0.008585 -0.007484 -0.013366 20.71948 5.09668 6.04330 -0.002189 0.012148 0.015383 18.04232 5.09668 3.05426 0.002189 0.012148 -0.015383 8.11711 3.00809 3.18108 0.002189 -0.012148 -0.015383 10.79427 3.00809 6.17011 -0.002189 -0.012148 0.015383 20.83853 6.65887 4.15271 0.003419 0.021981 0.014196 17.92327 6.65887 4.94486 -0.003419 0.021981 -0.014196 7.99806 1.44589 5.07167 -0.003419 -0.021981 -0.014196 10.91332 1.44589 4.27952 0.003419 -0.021981 0.014196 20.32353 1.39299 9.01803 -0.006117 -0.005521 -0.006334 18.43827 1.39299 0.07953 0.006117 -0.005521 0.006334 8.51306 6.71178 0.20634 0.006117 0.005521 0.006334 10.39832 6.71178 9.14485 -0.006117 0.005521 -0.006334 21.25642 3.00246 1.25444 0.025065 0.019307 -0.020827 17.50538 3.00246 7.84313 -0.025065 0.019307 0.020827 7.58017 5.10231 7.96994 -0.025065 -0.019307 0.020827 11.33121 5.10231 1.38125 0.025065 -0.019307 -0.020827 22.77766 5.40233 4.80031 0.002547 0.003546 -0.006719 15.98414 5.40233 4.29725 -0.002547 0.003546 0.006719 6.05893 2.70243 4.42407 -0.002547 -0.003546 0.006719 12.85245 2.70243 4.92712 0.002547 -0.003546 -0.006719 3.39955 2.67737 0.12971 -0.025154 0.027733 -0.002287 15.51182 2.67737 9.22149 0.025154 0.027733 0.002287 25.43704 5.42740 9.09467 0.025154 -0.027733 0.002287 13.32477 5.42740 0.00289 -0.025154 -0.027733 -0.002287 0.81739 0.00000 2.24287 0.026756 -0.000000 0.044393 18.09399 0.00000 7.10832 -0.026756 -0.000000 -0.044393 9.91088 0.00000 6.66342 0.036538 -0.000000 0.031828 9.00049 0.00000 2.68777 -0.036538 -0.000000 -0.031828 3.61733 2.76545 6.13852 -0.006691 0.036299 -0.013951 15.29405 2.76545 3.21267 0.006691 0.036299 0.013951 25.21926 5.33931 3.08586 0.006691 -0.036299 0.013951 13.54254 5.33931 6.01171 -0.006691 -0.036299 -0.013951 20.33666 5.87068 1.46013 0.006901 -0.018313 -0.004343 18.42514 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0.010120 -0.001501 -0.007419 18.36338 1.82317 3.41642 -0.010120 -0.001501 0.007419 8.43817 6.28159 3.54324 -0.010120 0.001501 0.007419 10.47321 6.28159 5.80795 0.010120 0.001501 -0.007419 19.28275 1.48954 6.72958 -0.017761 -0.005566 0.013866 19.47905 1.48954 2.36799 0.017761 -0.005566 -0.013866 9.55384 6.61522 2.49480 0.017761 0.005566 -0.013866 9.35754 6.61522 6.85639 -0.017761 0.005566 0.013866 3.70703 2.02174 3.10107 -0.009689 -0.004760 -0.005749 15.20434 2.02174 6.25012 0.009689 -0.004760 0.005749 25.12956 6.08302 6.12331 0.009689 0.004760 0.005749 13.63225 6.08302 2.97425 -0.009689 0.004760 -0.005749 22.57951 3.18937 2.50335 0.026163 0.003787 -0.005873 16.18229 3.18937 6.59422 -0.026163 0.003787 0.005873 6.25708 4.91539 6.72103 -0.026163 -0.003787 0.005873 12.65430 4.91539 2.63016 0.026163 -0.003787 -0.005873 13.10481 0.00000 7.68094 -0.028471 -0.000000 0.007445 5.80656 0.00000 1.67025 0.028471 -0.000000 -0.007445 12.15412 0.00000 8.96555 -0.025732 -0.000000 -0.015251 6.75726 0.00000 0.38565 0.025732 -0.000000 0.015251 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7498847627 eV energy without entropy= -688.7498847627 energy(sigma->0) = -688.74988476 d Force = 0.2437864E-02[ 0.153E-02, 0.334E-02] d Energy = 0.2524288E-02-0.864E-04 d Force =-0.1954067E+01[-0.195E+01,-0.196E+01] d Ewald =-0.1923751E+01-0.303E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002524 1 .order -0.002534 -0.003533 -0.001535 (g-gl).g = 0.812E-02 g.g = 0.826E-02 gl.gl = 0.994E-02 g(Force) = 0.789E-02 g(Stress)= 0.379E-03 ortho = 0.394E-04 gamma = 0.81688 trial = 0.42575 opt step = 0.75304 (harmonic = 0.75304) maximal distance =0.01024262 next E = -688.750484 (d E = -0.00312) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4654899E-03 (-0.5960991E-01) number of electron 559.9999998 magnetization augmentation part 35.1569022 magnetization free energy = -0.676417474563E+03 energy without entropy= -0.676417474563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1220043E-02 (-0.1442792E-02) number of electron 559.9999998 magnetization augmentation part 35.1557678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 0.9992 free energy = -0.676418694607E+03 energy without entropy= -0.676418694607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.9728476E-04 (-0.3159715E-04) number of electron 559.9999998 magnetization augmentation part 35.1560199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 1.0413 1.8087 free energy = -0.676418597322E+03 energy without entropy= -0.676418597322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1926431E-04 (-0.1969330E-04) number of electron 559.9999998 magnetization augmentation part 35.1563646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.2258 0.9922 0.9922 free energy = -0.676418578057E+03 energy without entropy= -0.676418578057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2817251E-07 (-0.2888054E-05) number of electron 559.9999998 magnetization augmentation part 35.1563646 magnetization free energy = -0.676418578086E+03 energy without entropy= -0.676418578086E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6532 2 -35.6532 3 -35.3191 4 -35.3191 5 -35.1570 6 -35.1570 7 -35.1570 8 -35.1570 9 -39.1936 10 -39.8463 11 -39.1307 12 -39.1307 13 -39.0819 14 -39.0819 15 -39.0819 16 -39.0819 17 -95.1117 18 -95.1117 19 -95.1117 20 -95.1117 21 -94.8993 22 -94.8993 23 -94.8993 24 -94.8993 25 -93.9054 26 -93.9054 27 -93.6996 28 -93.6996 29 -93.3131 30 -93.3131 31 -93.3131 32 -93.3131 33 -74.4549 34 -74.4549 35 -74.4549 36 -74.4549 37 -74.5594 38 -74.5594 39 -74.5594 40 -74.5594 41 -74.6170 42 -74.6170 43 -74.6170 44 -74.6170 45 -74.7814 46 -74.7814 47 -74.7814 48 -74.7814 49 -74.6095 50 -74.6095 51 -74.6095 52 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XC(G=0): -8.4888 alpha+bet : -7.6335 Fermi energy: -0.3035161977 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3678 2.00000 2 -28.3678 2.00000 3 -28.0464 2.00000 4 -28.0464 2.00000 5 -27.8823 2.00000 6 -27.8822 2.00000 7 -27.8749 2.00000 8 -27.8748 2.00000 9 -23.5324 2.00000 10 -23.5244 2.00000 11 -23.4713 2.00000 12 -23.4692 2.00000 13 -23.2850 2.00000 14 -23.2765 2.00000 15 -23.2238 2.00000 16 -23.2172 2.00000 17 -20.4971 2.00000 18 -20.4865 2.00000 19 -19.9479 2.00000 20 -19.9339 2.00000 21 -19.9287 2.00000 22 -19.9240 2.00000 23 -19.9235 2.00000 24 -19.8947 2.00000 25 -19.8638 2.00000 26 -19.8447 2.00000 27 -19.8363 2.00000 28 -19.8274 2.00000 29 -19.7598 2.00000 30 -19.7567 2.00000 31 -19.7064 2.00000 32 -19.7061 2.00000 33 -19.6816 2.00000 34 -19.6806 2.00000 35 -19.6673 2.00000 36 -19.6635 2.00000 37 -19.4158 2.00000 38 -19.3772 2.00000 39 -19.3409 2.00000 40 -19.3370 2.00000 41 -19.3054 2.00000 42 -19.3002 2.00000 43 -19.2849 2.00000 44 -19.2787 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13.42769 1.78693 1.14519 0.007697 0.003593 -0.008412 20.36857 3.79368 8.56004 0.007336 -0.001901 0.029544 18.39653 3.79368 0.53447 -0.007336 -0.001901 -0.029544 8.47025 4.31009 0.66218 -0.007336 0.001901 -0.029544 10.44230 4.31009 8.68774 0.007336 0.001901 0.029544 20.89136 4.25218 3.77218 0.004179 -0.008854 -0.028600 17.87374 4.25218 5.32232 -0.004179 -0.008854 0.028600 7.94747 3.85158 5.45003 -0.004179 0.008854 0.028600 10.96508 3.85158 3.89989 0.004179 0.008854 -0.028600 20.72075 5.09565 6.04094 -0.003507 0.010589 0.018900 18.04435 5.09565 3.05356 0.003507 0.010589 -0.018900 8.11808 3.00811 3.18127 0.003507 -0.010589 -0.018900 10.79447 3.00811 6.16865 -0.003507 -0.010589 0.018900 20.84073 6.65806 4.15115 0.002103 0.022194 0.006868 17.92437 6.65806 4.94335 -0.002103 0.022194 -0.006868 7.99810 1.44570 5.07106 -0.002103 -0.022194 -0.006868 10.91445 1.44570 4.27886 0.002103 -0.022194 0.006868 20.32474 1.39387 9.01826 -0.018846 -0.037811 -0.022340 18.44036 1.39387 0.07624 0.018846 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0.005210 20.49844 6.31171 2.32778 -0.001725 0.025436 -0.017394 18.26666 6.31171 6.76673 0.001725 0.025436 0.017394 8.34038 1.79205 6.89443 0.001725 -0.025436 0.017394 10.57216 1.79205 2.45549 -0.001725 -0.025436 -0.017394 20.39997 1.82364 5.67947 -0.004666 0.002043 0.002838 18.36513 1.82364 3.41503 0.004666 0.002043 -0.002838 8.43885 6.28012 3.54274 0.004666 -0.002043 -0.002838 10.47370 6.28012 5.80718 -0.004666 -0.002043 0.002838 19.28354 1.48932 6.72845 -0.008866 0.010194 -0.002011 19.48156 1.48932 2.36606 0.008866 0.010194 0.002011 9.55528 6.61445 2.49377 0.008866 -0.010194 0.002011 9.35727 6.61445 6.85616 -0.008866 -0.010194 -0.002011 3.70711 2.02213 3.09928 -0.005171 -0.009156 -0.003124 15.20544 2.02213 6.25065 0.005171 -0.009156 0.003124 25.13172 6.08164 6.12294 0.005171 0.009156 0.003124 13.63338 6.08164 2.97157 -0.005171 0.009156 -0.003124 22.58236 3.18981 2.49988 0.045187 0.002708 0.004121 16.18274 3.18981 6.59463 -0.045187 0.002708 -0.004121 6.25646 4.91396 6.72234 -0.045187 -0.002708 -0.004121 12.65608 4.91396 2.62758 0.045187 -0.002708 0.004121 13.10639 0.00000 7.68089 -0.067982 -0.000000 0.017610 5.80616 0.00000 1.66903 0.067982 -0.000000 -0.017610 12.15509 0.00000 8.96586 -0.027827 -0.000000 -0.030658 6.75746 0.00000 0.38406 0.027827 -0.000000 0.030658 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7504726134 eV energy without entropy= -688.7504726134 energy(sigma->0) = -688.75047261 d Force = 0.6442694E-03[ 0.109E-03, 0.118E-02] d Energy = 0.5878508E-03 0.564E-04 d Force =-0.1499278E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1476011E+01-0.233E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1334785E-03 (-0.8466099E-01) number of electron 559.9999996 magnetization augmentation part 35.1574696 magnetization free energy = -0.676418444579E+03 energy without entropy= -0.676418444579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1761882E-02 (-0.1993409E-02) number of electron 559.9999996 magnetization augmentation part 35.1583729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9049 0.9049 free energy = -0.676420206461E+03 energy without entropy= -0.676420206461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.9962064E-04 (-0.3715694E-04) number of electron 559.9999996 magnetization augmentation part 35.1590996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 1.1172 1.5961 free energy = -0.676420106840E+03 energy without entropy= -0.676420106840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2435102E-04 (-0.2622144E-04) number of electron 559.9999996 magnetization augmentation part 35.1594409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.0663 1.0053 1.0053 free energy = -0.676420082489E+03 energy without entropy= -0.676420082489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6602640E-06 (-0.4365076E-05) number of electron 559.9999996 magnetization augmentation part 35.1594409 magnetization free energy = -0.676420083149E+03 energy without entropy= -0.676420083149E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6544 2 -35.6544 3 -35.3169 4 -35.3169 5 -35.1570 6 -35.1570 7 -35.1570 8 -35.1570 9 -39.1924 10 -39.8418 11 -39.1299 12 -39.1299 13 -39.0802 14 -39.0802 15 -39.0802 16 -39.0802 17 -95.1150 18 -95.1150 19 -95.1150 20 -95.1150 21 -94.8947 22 -94.8947 23 -94.8947 24 -94.8947 25 -93.9064 26 -93.9064 27 -93.6999 28 -93.6999 29 -93.3122 30 -93.3122 31 -93.3122 32 -93.3122 33 -74.4506 34 -74.4506 35 -74.4506 36 -74.4506 37 -74.5666 38 -74.5666 39 -74.5666 40 -74.5666 41 -74.6191 42 -74.6191 43 -74.6191 44 -74.6191 45 -74.7827 46 -74.7827 47 -74.7827 48 -74.7827 49 -74.5987 50 -74.5987 51 -74.5987 52 -74.5987 53 -74.5273 54 -74.5273 55 -74.5273 56 -74.5273 57 -74.6819 58 -74.6819 59 -74.6819 60 -74.6819 61 -74.1987 62 -74.1987 63 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1.24982 0.010771 0.040703 0.008439 17.50421 3.00402 7.83978 -0.010771 0.040703 -0.008439 7.57763 5.09901 7.96876 -0.010771 -0.040703 -0.008439 11.33428 5.09901 1.37880 0.010771 -0.040703 0.008439 22.77947 5.40079 4.79697 -0.003539 -0.001785 -0.011970 15.98561 5.40079 4.29263 0.003539 -0.001785 0.011970 6.05903 2.70224 4.42161 0.003539 0.001785 0.011970 12.85288 2.70224 4.92594 -0.003539 0.001785 -0.011970 3.39985 2.67904 0.12892 -0.037840 0.035451 -0.012379 15.51206 2.67904 9.21864 0.037840 0.035451 0.012379 25.43865 5.42399 9.08966 0.037840 -0.035451 0.012379 13.32643 5.42399 -0.00006 -0.037840 -0.035451 -0.012379 0.81798 0.00000 2.24741 0.015983 0.000000 0.028321 18.09394 0.00000 7.10014 -0.015983 0.000000 -0.028321 9.91290 0.00000 6.65910 0.053776 0.000000 0.049949 8.99901 0.00000 2.68845 -0.053776 0.000000 -0.049949 3.61615 2.76384 6.13529 -0.016494 0.022831 -0.015996 15.29576 2.76384 3.21226 0.016494 0.022831 0.015996 25.22235 5.33919 3.08328 0.016494 -0.022831 0.015996 13.54273 5.33919 6.00632 -0.016494 -0.022831 -0.015996 20.34202 5.87057 1.45655 0.007612 -0.009377 0.002744 18.42306 5.87057 7.63305 -0.007612 -0.009377 -0.002744 8.49648 2.23245 7.76203 -0.007612 0.009377 -0.002744 10.41543 2.23245 1.58553 0.007612 0.009377 0.002744 19.61376 2.19254 6.12972 0.016636 -0.020628 0.024151 19.15132 2.19254 2.95988 -0.016636 -0.020628 -0.024151 9.22473 5.91049 3.08886 -0.016636 0.020628 -0.024151 9.68718 5.91049 6.25870 0.016636 0.020628 0.024151 3.58114 2.99550 3.22207 -0.010462 -0.001930 -0.009709 15.33078 2.99550 6.12549 0.010462 -0.001930 0.009709 25.25736 5.10753 5.99651 0.010462 0.001930 0.009709 13.50772 5.10753 3.09309 -0.010462 0.001930 -0.009709 12.15953 0.00000 7.98248 0.042039 0.000000 0.004455 6.75238 0.00000 1.36507 -0.042039 0.000000 -0.004455 1.78677 0.00000 2.03191 -0.002442 0.000000 0.006793 17.12514 0.00000 7.31564 0.002442 0.000000 -0.006793 0.85642 0.00000 3.23086 -0.032562 0.000000 0.020205 18.05549 0.00000 6.11669 0.032562 0.000000 -0.020205 10.82128 0.00000 7.08300 -0.022168 0.000000 -0.006939 8.09063 0.00000 2.26456 0.022168 0.000000 0.006939 9.30542 0.00000 7.41863 0.015425 0.000000 -0.010565 9.60649 0.00000 1.92892 -0.015425 0.000000 0.010565 4.22629 2.43066 6.86397 -0.003135 -0.029332 -0.001477 14.68562 2.43066 2.48359 0.003135 -0.029332 0.001477 24.61220 5.67236 2.35461 0.003135 0.029332 0.001477 14.15288 5.67236 6.73499 -0.003135 0.029332 -0.001477 3.05318 2.00263 5.86086 -0.012997 -0.002125 0.007114 15.85873 2.00263 3.48669 0.012997 -0.002125 -0.007114 25.78532 6.10040 3.35772 0.012997 0.002125 -0.007114 12.97976 6.10040 5.73189 -0.012997 0.002125 0.007114 21.24212 5.84128 1.04747 0.008087 0.011150 0.001674 17.52296 5.84128 8.04214 -0.008087 0.011150 -0.001674 7.59637 2.26174 8.17111 -0.008087 -0.011150 -0.001674 11.31554 2.26174 1.17644 0.008087 -0.011150 0.001674 20.50369 6.31113 2.32539 -0.005965 0.025091 -0.019656 18.26139 6.31113 6.76422 0.005965 0.025091 0.019656 8.33480 1.79189 6.89319 0.005965 -0.025091 0.019656 10.57711 1.79189 2.45436 -0.005965 -0.025091 -0.019656 20.39966 1.82428 5.67683 -0.023831 0.005221 0.016800 18.36542 1.82428 3.41277 0.023831 0.005221 -0.016800 8.43883 6.27875 3.54175 0.023831 -0.005221 -0.016800 10.47308 6.27875 5.80581 -0.023831 -0.005221 0.016800 19.28240 1.48929 6.72632 -0.006163 0.006810 -0.001654 19.48268 1.48929 2.36329 0.006163 0.006810 0.001654 9.55610 6.61374 2.49226 0.006163 -0.006810 0.001654 9.35581 6.61374 6.85529 -0.006163 -0.006810 -0.001654 3.70670 2.02252 3.09698 -0.004022 0.009602 0.002695 15.20521 2.02252 6.25057 0.004022 0.009602 -0.002695 25.13180 6.08051 6.12159 0.004022 -0.009602 -0.002695 13.63328 6.08051 2.96801 -0.004022 -0.009602 0.002695 22.58411 3.19048 2.49532 0.021342 0.012359 -0.007480 16.18097 3.19048 6.59428 -0.021342 0.012359 0.007480 6.25438 4.91254 6.72326 -0.021342 -0.012359 0.007480 12.65753 4.91254 2.62430 0.021342 -0.012359 -0.007480 13.10579 0.00000 7.68038 -0.027772 0.000000 0.008685 5.80612 0.00000 1.66717 0.027772 0.000000 -0.008685 12.15443 0.00000 8.96503 -0.022780 0.000000 -0.040911 6.75748 0.00000 0.38253 0.022780 0.000000 0.040911 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7528469682 eV energy without entropy= -688.7528469682 energy(sigma->0) = -688.75284697 d Force = 0.2378788E-02[ 0.177E-02, 0.298E-02] d Energy = 0.2374355E-02 0.443E-05 d Force =-0.2659200E+01[-0.266E+01,-0.266E+01] d Ewald =-0.2218541E+01-0.441E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002374 1 .order -0.002384 -0.002985 -0.001783 (g-gl).g = 0.101E-01 g.g = 0.998E-02 gl.gl = 0.826E-02 g(Force) = 0.957E-02 g(Stress)= 0.412E-03 ortho =-0.470E-05 gamma = 1.22157 trial = 0.29918 opt step = 0.74294 (harmonic = 0.74294) maximal distance =0.01228251 next E = -688.754178 (d E = -0.00371) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3610928E-02 (-0.1861664E+00) number of electron 559.9999995 magnetization augmentation part 35.1609192 magnetization free energy = -0.676416471561E+03 energy without entropy= -0.676416471561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3862260E-02 (-0.4374384E-02) number of electron 559.9999995 magnetization augmentation part 35.1622255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 free energy = -0.676420333820E+03 energy without entropy= -0.676420333820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2200792E-03 (-0.8177548E-04) number of electron 559.9999995 magnetization augmentation part 35.1631923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 1.1173 1.5951 free energy = -0.676420113741E+03 energy without entropy= -0.676420113741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5442498E-04 (-0.5690154E-04) number of electron 559.9999995 magnetization augmentation part 35.1636139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 2.0679 1.0045 1.0045 free energy = -0.676420059316E+03 energy without entropy= -0.676420059316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.1035660E-05 (-0.9658061E-05) number of electron 559.9999995 magnetization augmentation part 35.1636139 magnetization free energy = -0.676420060352E+03 energy without entropy= -0.676420060352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6567 2 -35.6567 3 -35.3134 4 -35.3134 5 -35.1574 6 -35.1574 7 -35.1574 8 -35.1574 9 -39.1915 10 -39.8331 11 -39.1292 12 -39.1292 13 -39.0773 14 -39.0773 15 -39.0773 16 -39.0773 17 -95.1196 18 -95.1196 19 -95.1196 20 -95.1196 21 -94.8875 22 -94.8875 23 -94.8875 24 -94.8875 25 -93.9079 26 -93.9079 27 -93.6998 28 -93.6998 29 -93.3112 30 -93.3112 31 -93.3112 32 -93.3112 33 -74.4438 34 -74.4438 35 -74.4438 36 -74.4438 37 -74.5774 38 -74.5773 39 -74.5774 40 -74.5773 41 -74.6222 42 -74.6222 43 -74.6222 44 -74.6222 45 -74.7848 46 -74.7848 47 -74.7848 48 -74.7848 49 -74.5823 50 -74.5823 51 -74.5823 52 -74.5823 53 -74.5226 54 -74.5226 55 -74.5226 56 -74.5226 57 -74.6846 58 -74.6846 59 -74.6846 60 -74.6846 61 -74.2005 62 -74.2005 63 -74.2005 64 -74.2005 65 -75.7565 66 -75.7565 67 -74.9353 68 -74.9353 69 -75.2373 70 -75.2373 71 -75.2373 72 -75.2373 73 -74.9011 74 -74.9011 75 -74.9011 76 -74.9011 77 -75.1958 78 -75.1958 79 -75.1958 80 -75.1958 81 -75.0943 82 -75.0943 83 -75.0943 84 -75.0943 85 -75.0372 86 -75.0372 87 -39.0481 88 -39.0481 89 -39.4327 90 -39.4327 91 -38.0335 92 -38.0335 93 -39.0268 94 -39.0268 95 -38.3146 96 -38.3146 97 -38.3146 98 -38.3146 99 -38.8738 100 -38.8739 101 -38.8738 102 -38.8739 103 -38.3088 104 -38.3088 105 -38.3088 106 -38.3088 107 -38.5561 108 -38.5561 109 -38.5561 110 -38.5561 111 -38.8587 112 -38.8586 113 -38.8587 114 -38.8586 115 -38.8836 116 -38.8836 117 -38.8836 118 -38.8836 119 -38.6191 120 -38.6191 121 -38.6191 122 -38.6191 123 -38.3739 124 -38.3739 125 -38.3739 126 -38.3739 127 -38.5495 128 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-6.3648 2.00000 143 -6.2788 2.00000 144 -6.2729 2.00000 145 -6.1296 2.00000 146 -6.1020 2.00000 147 -5.9352 2.00000 148 -5.8839 2.00000 149 -5.5071 2.00000 150 -5.4629 2.00000 151 -5.4427 2.00000 152 -5.4192 2.00000 153 -5.3648 2.00000 154 -5.3516 2.00000 155 -5.0917 2.00000 156 -5.0111 2.00000 157 -5.0109 2.00000 158 -4.8550 2.00000 159 -4.8190 2.00000 160 -4.7905 2.00000 161 -4.7520 2.00000 162 -4.5978 2.00000 163 -4.5956 2.00000 164 -4.5535 2.00000 165 -4.4902 2.00000 166 -4.4669 2.00000 167 -4.3194 2.00000 168 -4.3028 2.00000 169 -3.9196 2.00000 170 -3.8286 2.00000 171 -3.7588 2.00000 172 -3.7406 2.00000 173 -3.6691 2.00000 174 -3.6441 2.00000 175 -3.6077 2.00000 176 -3.6046 2.00000 177 -3.6045 2.00000 178 -3.5693 2.00000 179 -3.5511 2.00000 180 -3.5423 2.00000 181 -3.5263 2.00000 182 -3.4584 2.00000 183 -3.4126 2.00000 184 -3.3852 2.00000 185 -3.3843 2.00000 186 -3.3810 2.00000 187 -3.3292 2.00000 188 -3.2774 2.00000 189 -3.2512 2.00000 190 -3.2099 2.00000 191 -3.1638 2.00000 192 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6.59376 0.014348 0.026649 0.024959 6.25130 4.91045 6.72462 0.014348 -0.026649 0.024959 12.65967 4.91045 2.61943 -0.014348 -0.026649 -0.024959 13.10489 0.00000 7.67963 0.032853 -0.000000 -0.004847 5.80607 0.00000 1.66442 -0.032853 -0.000000 0.004847 12.15346 0.00000 8.96379 -0.015234 -0.000000 -0.056129 6.75750 0.00000 0.38026 0.015234 -0.000000 0.056129 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7541059345 eV energy without entropy= -688.7541059345 energy(sigma->0) = -688.75410593 d Force = 0.1271797E-02[-0.857E-04, 0.263E-02] d Energy = 0.1258966E-02 0.128E-04 d Force =-0.3936911E+01[-0.393E+01,-0.394E+01] d Ewald =-0.3281972E+01-0.655E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2188722E-03 (-0.1232360E+00) number of electron 559.9999994 magnetization augmentation part 35.1665666 magnetization free energy = -0.676419840444E+03 energy without entropy= -0.676419840444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2468132E-02 (-0.2807457E-02) number of electron 559.9999994 magnetization augmentation part 35.1651096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9767 0.9767 free energy = -0.676422308576E+03 energy without entropy= -0.676422308576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1679223E-03 (-0.5058271E-04) number of electron 559.9999994 magnetization augmentation part 35.1643818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 1.0513 1.8949 free energy = -0.676422140654E+03 energy without entropy= -0.676422140654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3479039E-04 (-0.3385446E-04) number of electron 559.9999994 magnetization augmentation part 35.1646737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 2.2137 1.0355 1.0355 free energy = -0.676422105863E+03 energy without entropy= -0.676422105863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3069879E-05 (-0.5770141E-05) number of electron 559.9999994 magnetization augmentation part 35.1646737 magnetization free energy = -0.676422108933E+03 energy without entropy= -0.676422108933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6608 2 -35.6608 3 -35.3126 4 -35.3126 5 -35.1567 6 -35.1567 7 -35.1567 8 -35.1567 9 -39.1956 10 -39.8395 11 -39.1314 12 -39.1314 13 -39.0738 14 -39.0738 15 -39.0738 16 -39.0738 17 -95.1233 18 -95.1233 19 -95.1233 20 -95.1233 21 -94.8874 22 -94.8874 23 -94.8874 24 -94.8874 25 -93.9073 26 -93.9073 27 -93.6968 28 -93.6968 29 -93.3097 30 -93.3097 31 -93.3097 32 -93.3097 33 -74.4408 34 -74.4408 35 -74.4408 36 -74.4408 37 -74.5684 38 -74.5684 39 -74.5684 40 -74.5684 41 -74.6296 42 -74.6296 43 -74.6296 44 -74.6296 45 -74.7917 46 -74.7917 47 -74.7917 48 -74.7917 49 -74.5921 50 -74.5921 51 -74.5921 52 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0.027314 -0.013213 18.24867 6.31018 6.75817 0.013428 0.027314 0.013213 8.32083 1.79105 6.89058 0.013428 -0.027314 0.013213 10.59014 1.79105 2.45095 -0.013428 -0.027314 -0.013213 20.39871 1.82615 5.67062 -0.005346 -0.017600 0.013206 18.36792 1.82615 3.40609 0.005346 -0.017600 -0.013206 8.44009 6.27509 3.53850 0.005346 0.017600 -0.013206 10.47088 6.27509 5.80303 -0.005346 0.017600 0.013206 19.28016 1.48927 6.72077 0.001355 -0.002019 -0.003939 19.48647 1.48927 2.35594 -0.001355 -0.002019 0.003939 9.55864 6.61197 2.48835 -0.001355 0.002019 0.003939 9.35233 6.61197 6.85318 0.001355 0.002019 -0.003939 3.70571 2.02426 3.09133 0.004997 -0.004280 0.008787 15.20526 2.02426 6.25020 -0.004997 -0.004280 -0.008787 25.13309 6.07698 6.11779 -0.004997 0.004280 -0.008787 13.63354 6.07698 2.95892 0.004997 0.004280 0.008787 22.58937 3.19277 2.48283 -0.003412 0.024457 -0.017769 16.17727 3.19277 6.59388 0.003412 0.024457 0.017769 6.24943 4.90846 6.72629 0.003412 -0.024457 0.017769 12.66154 4.90846 2.61524 -0.003412 -0.024457 -0.017769 13.10532 0.00000 7.67910 0.030125 0.000000 0.000704 5.80566 0.00000 1.66243 -0.030125 0.000000 -0.000704 12.15287 0.00000 8.96200 -0.010540 0.000000 0.006455 6.75811 0.00000 0.37953 0.010540 0.000000 -0.006455 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7561094357 eV energy without entropy= -688.7561094357 energy(sigma->0) = -688.75610944 d Force = 0.1961408E-02[ 0.751E-03, 0.317E-02] d Energy = 0.2003501E-02-0.421E-04 d Force =-0.4982686E+00[-0.496E+00,-0.501E+00] d Ewald =-0.6787687E+00 0.181E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002004 1 .order -0.002018 -0.003230 -0.000806 (g-gl).g = 0.855E-02 g.g = 0.842E-02 gl.gl = 0.998E-02 g(Force) = 0.834E-02 g(Stress)= 0.770E-04 ortho =-0.108E-03 gamma = 0.85657 trial = 0.38793 opt step = 0.51700 (harmonic = 0.51700) maximal distance =0.00701105 next E = -688.756258 (d E = -0.00215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.1117665E-03 (-0.1364594E-01) number of electron 559.9999994 magnetization augmentation part 35.1656052 magnetization free energy = -0.676421994097E+03 energy without entropy= -0.676421994097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2777641E-03 (-0.3143036E-03) number of electron 559.9999994 magnetization augmentation part 35.1651733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 0.9943 free energy = -0.676422271861E+03 energy without entropy= -0.676422271861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1802688E-04 (-0.5530041E-05) number of electron 559.9999994 magnetization augmentation part 35.1649879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 1.0420 1.9308 free energy = -0.676422253834E+03 energy without entropy= -0.676422253834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3602770E-05 (-0.3638217E-05) number of electron 559.9999994 magnetization augmentation part 35.1649879 magnetization free energy = -0.676422250231E+03 energy without entropy= -0.676422250231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6623 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7562343866 eV energy without entropy= -688.7562343866 energy(sigma->0) = -688.75623439 d Force = 0.9090425E-04[-0.680E-04, 0.250E-03] d Energy = 0.1249509E-03-0.340E-04 d Force =-0.1645780E+00[-0.164E+00,-0.165E+00] d Ewald =-0.2244653E+00 0.599E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1732185E-02 (-0.8977893E-01) number of electron 559.9999995 magnetization augmentation part 35.1678691 magnetization free energy = -0.676423986019E+03 energy without entropy= -0.676423986019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1678805E-02 (-0.2016518E-02) number of electron 559.9999995 magnetization augmentation part 35.1625990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 1.0178 free energy = -0.676425664824E+03 energy without entropy= -0.676425664824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1420288E-03 (-0.4231582E-04) number of electron 559.9999995 magnetization augmentation part 35.1610606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 1.0715 1.8576 free energy = -0.676425522795E+03 energy without entropy= -0.676425522795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2938714E-04 (-0.2423504E-04) number of electron 559.9999995 magnetization augmentation part 35.1616774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 2.2576 1.0238 1.0238 free energy = -0.676425493408E+03 energy without entropy= -0.676425493408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4444810E-06 (-0.4101575E-05) number of electron 559.9999995 magnetization augmentation part 35.1616774 magnetization free energy = -0.676425493853E+03 energy without entropy= -0.676425493853E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6630 2 -35.6630 3 -35.3133 4 -35.3133 5 -35.1552 6 -35.1552 7 -35.1552 8 -35.1552 9 -39.1922 10 -39.8473 11 -39.1325 12 -39.1325 13 -39.0746 14 -39.0746 15 -39.0746 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6.61148 6.85220 -0.002973 0.013157 0.003215 3.70567 2.02528 3.08899 0.007879 -0.023299 0.007774 15.20660 2.02528 6.24970 -0.007879 -0.023299 -0.007774 25.13607 6.07549 6.11540 -0.007879 0.023299 -0.007774 13.63514 6.07549 2.95469 0.007879 0.023299 0.007774 22.59403 3.19481 2.47583 0.015236 0.017366 -0.007374 16.17719 3.19481 6.59426 -0.015236 0.017366 0.007374 6.24772 4.90595 6.72856 -0.015236 -0.017366 0.007374 12.66456 4.90595 2.61013 0.015236 -0.017366 -0.007374 13.10725 0.00000 7.67858 -0.001130 0.000000 0.008023 5.80502 0.00000 1.66012 0.001130 0.000000 -0.008023 12.15281 0.00000 8.96062 -0.010086 0.000000 0.004599 6.75947 0.00000 0.37808 0.010086 0.000000 -0.004599 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7581085811 eV energy without entropy= -688.7581085811 energy(sigma->0) = -688.75810858 d Force = 0.1783770E-02[ 0.115E-02, 0.242E-02] d Energy = 0.1874195E-02-0.904E-04 d Force = 0.5479645E+00[ 0.549E+00, 0.547E+00] d Ewald =-0.5059992E+00 0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001874 1 .order -0.001812 -0.002516 -0.001107 (g-gl).g = 0.621E-02 g.g = 0.636E-02 gl.gl = 0.842E-02 g(Force) = 0.623E-02 g(Stress)= 0.132E-03 ortho =-0.383E-03 gamma = 0.73713 trial = 0.41374 opt step = 0.64349 (harmonic = 0.73878) maximal distance =0.00634585 next E = -688.758427 (d E = -0.00219) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6705259E-03 (-0.2765359E-01) number of electron 559.9999996 magnetization augmentation part 35.1634013 magnetization free energy = -0.676426163934E+03 energy without entropy= -0.676426163934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5252790E-03 (-0.6263989E-03) number of electron 559.9999996 magnetization augmentation part 35.1605454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 1.0345 free energy = -0.676426689213E+03 energy without entropy= -0.676426689213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4236869E-04 (-0.1279378E-04) number of electron 559.9999996 magnetization augmentation part 35.1597691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 1.0629 1.8925 free energy = -0.676426646844E+03 energy without entropy= -0.676426646844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9043331E-05 (-0.7203603E-05) number of electron 559.9999996 magnetization augmentation part 35.1597691 magnetization free energy = -0.676426637801E+03 energy without entropy= -0.676426637801E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6631 2 -35.6631 3 -35.3142 4 -35.3142 5 -35.1548 6 -35.1548 7 -35.1548 8 -35.1548 9 -39.1886 10 -39.8503 11 -39.1327 12 -39.1327 13 -39.0759 14 -39.0759 15 -39.0759 16 -39.0759 17 -95.1239 18 -95.1239 19 -95.1239 20 -95.1239 21 -94.8945 22 -94.8945 23 -94.8945 24 -94.8945 25 -93.9132 26 -93.9132 27 -93.7004 28 -93.7004 29 -93.3060 30 -93.3060 31 -93.3060 32 -93.3060 33 -74.4424 34 -74.4424 35 -74.4424 36 -74.4424 37 -74.5814 38 -74.5814 39 -74.5814 40 -74.5814 41 -74.6290 42 -74.6290 43 -74.6290 44 -74.6290 45 -74.7883 46 -74.7883 47 -74.7883 48 -74.7883 49 -74.6083 50 -74.6083 51 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-.101E-03 0.620E-07 -.141E-03 ----------------------------------------------------------------------------------------------- -.164E-09 -.245E-10 0.580E-09 0.167E-12 -.434E-12 -.355E-12 0.311E-13 0.144E-13 0.107E-13 -.281E-11 -.100E-10 -.831E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35575 0.00000 3.93962 0.018815 0.000000 -0.008153 5.55725 0.00000 5.39797 -0.018815 0.000000 0.008153 2.82982 0.00000 8.72368 0.000796 0.000000 0.001139 16.08318 0.00000 0.61391 -0.000796 0.000000 -0.001139 22.92378 4.98794 7.83192 -0.001610 -0.009646 0.007918 15.84968 4.98794 1.23554 0.001610 -0.009646 -0.007918 5.91945 3.11269 1.37060 0.001610 0.009646 -0.007918 12.99355 3.11269 7.96699 -0.001610 0.009646 0.007918 9.45650 0.00000 4.66879 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.49138 4.05031 4.73632 -0.000000 0.000000 0.000000 14.42162 4.05031 4.60126 -0.000000 0.000000 0.000000 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12.66589 4.90492 2.60807 0.023487 -0.013815 -0.002763 13.10825 0.00000 7.67838 -0.018383 0.000000 0.011097 5.80475 0.00000 1.65920 0.018383 0.000000 -0.011097 12.15289 0.00000 8.96018 -0.010741 0.000000 -0.008335 6.76011 0.00000 0.37740 0.010741 0.000000 0.008335 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7584906684 eV energy without entropy= -688.7584906684 energy(sigma->0) = -688.75849067 d Force = 0.3803487E-03[ 0.122E-03, 0.639E-03] d Energy = 0.3820873E-03-0.174E-05 d Force = 0.3054344E+00[ 0.306E+00, 0.305E+00] d Ewald =-0.2797630E+00 0.585E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1060751E-02 (-0.7170786E-01) number of electron 559.9999998 magnetization augmentation part 35.1647051 magnetization free energy = -0.676427707595E+03 energy without entropy= -0.676427707595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1468893E-02 (-0.1733921E-02) number of electron 559.9999998 magnetization augmentation part 35.1610040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0347 1.0347 free energy = -0.676429176489E+03 energy without entropy= -0.676429176489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1129094E-03 (-0.3237602E-04) number of electron 559.9999998 magnetization augmentation part 35.1612265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 1.0688 1.8077 free energy = -0.676429063579E+03 energy without entropy= -0.676429063579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1914911E-04 (-0.2273485E-04) number of electron 559.9999998 magnetization augmentation part 35.1618991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 2.1713 1.0093 1.0093 free energy = -0.676429044430E+03 energy without entropy= -0.676429044430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.9992000E-06 (-0.3373605E-05) number of electron 559.9999998 magnetization augmentation part 35.1618991 magnetization free energy = -0.676429043431E+03 energy without entropy= -0.676429043431E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6663 2 -35.6663 3 -35.3147 4 -35.3147 5 -35.1573 6 -35.1573 7 -35.1573 8 -35.1573 9 -39.1898 10 -39.8478 11 -39.1369 12 -39.1369 13 -39.0739 14 -39.0739 15 -39.0739 16 -39.0739 17 -95.1209 18 -95.1209 19 -95.1209 20 -95.1209 21 -94.8940 22 -94.8940 23 -94.8940 24 -94.8940 25 -93.9190 26 -93.9190 27 -93.7032 28 -93.7032 29 -93.3061 30 -93.3061 31 -93.3061 32 -93.3061 33 -74.4404 34 -74.4404 35 -74.4404 36 -74.4404 37 -74.5665 38 -74.5665 39 -74.5665 40 -74.5665 41 -74.6292 42 -74.6292 43 -74.6292 44 -74.6292 45 -74.7897 46 -74.7897 47 -74.7897 48 -74.7897 49 -74.6005 50 -74.6005 51 -74.6005 52 -74.6005 53 -74.5284 54 -74.5284 55 -74.5284 56 -74.5284 57 -74.6884 58 -74.6884 59 -74.6884 60 -74.6884 61 -74.2006 62 -74.2006 63 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0.239E-09 -.266E-12 0.614E-12 0.142E-13 -.794E-14 -.533E-14 0.124E-13 -.246E-11 0.766E-12 0.877E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35724 0.00000 3.93963 0.018269 -0.000000 -0.009807 5.55628 0.00000 5.39680 -0.018269 -0.000000 0.009807 2.82858 0.00000 8.72434 -0.000760 -0.000000 -0.000290 16.08494 0.00000 0.61209 0.000760 -0.000000 0.000290 22.92525 4.98720 7.83038 -0.003143 -0.009371 0.007573 15.85002 4.98720 1.23450 0.003143 -0.009371 -0.007573 5.91915 3.11347 1.37027 0.003143 0.009371 -0.007573 12.99438 3.11347 7.96615 -0.003143 0.009371 0.007573 9.45676 0.00000 4.66821 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49133 4.05034 4.73610 -0.000000 -0.000000 0.000000 14.42220 4.05034 4.60033 -0.000000 -0.000000 0.000000 19.63262 4.03397 2.12770 0.000566 0.002872 -0.028917 19.14264 4.03397 6.93718 -0.000566 0.002872 0.028917 9.21177 4.06670 7.07295 -0.000566 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21.27424 3.01452 1.23775 0.000671 -0.013049 -0.012389 17.50103 3.01452 7.82713 -0.000671 -0.013049 0.012389 7.57016 5.08616 7.96290 -0.000671 0.013049 0.012389 11.34337 5.08616 1.37353 0.000671 0.013049 -0.012389 22.78514 5.39799 4.78450 0.016942 0.009628 0.008313 15.99013 5.39799 4.28038 -0.016942 0.009628 -0.008313 6.05926 2.70268 4.41615 -0.016942 -0.009628 -0.008313 12.85427 2.70268 4.92028 0.016942 -0.009628 0.008313 3.39784 2.68796 0.12400 0.016160 -0.012005 -0.004447 15.51569 2.68796 9.21243 -0.016160 -0.012005 0.004447 25.44656 5.41272 9.07666 -0.016160 0.012005 0.004447 13.32871 5.41272 -0.01177 0.016160 0.012005 -0.004447 0.81836 0.00000 2.26158 -0.017829 -0.000000 -0.001510 18.09517 0.00000 7.07485 0.017829 -0.000000 0.001510 9.92131 0.00000 6.65061 0.032652 -0.000000 0.022476 8.99222 0.00000 2.68582 -0.032652 -0.000000 -0.022476 3.61052 2.75972 6.12674 -0.017774 -0.008781 -0.010868 15.30300 2.75972 3.20969 0.017774 -0.008781 0.010868 25.23387 5.34096 3.07391 0.017774 0.008781 0.010868 13.54139 5.34096 5.99097 -0.017774 0.008781 -0.010868 20.35867 5.87190 1.44479 -0.003777 0.016607 0.002139 18.41659 5.87190 7.62009 0.003777 0.016607 -0.002139 8.48572 2.22878 7.75587 0.003777 -0.016607 -0.002139 10.42780 2.22878 1.58056 -0.003777 -0.016607 0.002139 19.61889 2.19493 6.12587 0.005367 -0.007172 0.007234 19.15637 2.19493 2.93901 -0.005367 -0.007172 -0.007234 9.22550 5.90574 3.07478 -0.005367 0.007172 -0.007234 9.68802 5.90574 6.26165 0.005367 0.007172 0.007234 3.58408 2.99910 3.21362 0.014729 -0.022629 0.000588 15.32944 2.99910 6.12281 -0.014729 -0.022629 -0.000588 25.26031 5.10158 5.98703 -0.014729 0.022629 -0.000588 13.51495 5.10158 3.07785 0.014729 0.022629 0.000588 12.16265 0.00000 7.97691 0.004374 -0.000000 0.021852 6.75088 0.00000 1.35952 -0.004374 -0.000000 -0.021852 1.78924 0.00000 2.05284 -0.023818 -0.000000 0.031603 17.12429 0.00000 7.28359 0.023818 -0.000000 -0.031603 0.84158 0.00000 3.24565 0.014902 -0.000000 0.006001 18.07195 0.00000 6.09078 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1.78796 6.88969 0.018653 -0.018249 0.014987 10.60296 1.78796 2.44674 -0.018653 -0.018249 -0.014987 20.40071 1.82668 5.66649 -0.019978 -0.006811 0.023347 18.37455 1.82668 3.39839 0.019978 -0.006811 -0.023347 8.44368 6.27399 3.53416 0.019978 0.006811 -0.023347 10.46984 6.27399 5.80226 -0.019978 0.006811 0.023347 19.28154 1.48893 6.71580 -0.001644 0.004640 -0.005310 19.49372 1.48893 2.34909 0.001644 0.004640 0.005310 9.56285 6.61174 2.48486 0.001644 -0.004640 0.005310 9.35067 6.61174 6.85157 -0.001644 -0.004640 -0.005310 3.70592 2.02561 3.08707 -0.001489 0.023478 0.012315 15.20761 2.02561 6.24935 0.001489 0.023478 -0.012315 25.13848 6.07507 6.11358 0.001489 -0.023478 -0.012315 13.63679 6.07507 2.95130 -0.001489 -0.023478 0.012315 22.59871 3.19738 2.46969 -0.006870 0.017669 -0.015520 16.17656 3.19738 6.59519 0.006870 0.017669 0.015520 6.24569 4.90329 6.73096 0.006870 -0.017669 0.015520 12.66784 4.90329 2.60547 -0.006870 -0.017669 -0.015520 13.10897 0.00000 7.67861 0.003882 -0.000000 0.000762 5.80456 0.00000 1.65782 -0.003882 -0.000000 -0.000762 12.15255 0.00000 8.95956 -0.010335 -0.000000 -0.045530 6.76098 0.00000 0.37687 0.010335 -0.000000 0.045530 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7600801809 eV energy without entropy= -688.7600801809 energy(sigma->0) = -688.76008018 d Force = 0.1562415E-02[ 0.628E-03, 0.250E-02] d Energy = 0.1589513E-02-0.271E-04 d Force =-0.1722164E+01[-0.173E+01,-0.172E+01] d Ewald =-0.2296730E+01 0.575E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001590 1 .order -0.001528 -0.002446 -0.000610 (g-gl).g = 0.454E-02 g.g = 0.514E-02 gl.gl = 0.636E-02 g(Force) = 0.505E-02 g(Stress)= 0.849E-04 ortho = 0.257E-03 gamma = 0.71329 trial = 0.45969 opt step = 0.58159 (harmonic = 0.61260) maximal distance =0.00521649 next E = -688.760162 (d E = -0.00167) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2077768E-03 (-0.5030217E-02) number of electron 559.9999998 magnetization augmentation part 35.1628781 magnetization free energy = -0.676429252207E+03 energy without entropy= -0.676429252207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1072896E-03 (-0.1240458E-03) number of electron 559.9999998 magnetization augmentation part 35.1618772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 1.0476 free energy = -0.676429359497E+03 energy without entropy= -0.676429359497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.7578725E-05 (-0.2076050E-05) number of electron 559.9999998 magnetization augmentation part 35.1618772 magnetization free energy = -0.676429351918E+03 energy without entropy= -0.676429351918E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6674 2 -35.6674 3 -35.3151 4 -35.3151 5 -35.1583 6 -35.1583 7 -35.1583 8 -35.1583 9 -39.1901 10 -39.8471 11 -39.1379 12 -39.1379 13 -39.0732 14 -39.0732 15 -39.0732 16 -39.0732 17 -95.1206 18 -95.1206 19 -95.1206 20 -95.1206 21 -94.8945 22 -94.8945 23 -94.8945 24 -94.8945 25 -93.9203 26 -93.9203 27 -93.7040 28 -93.7040 29 -93.3062 30 -93.3062 31 -93.3062 32 -93.3062 33 -74.4400 34 -74.4400 35 -74.4400 36 -74.4400 37 -74.5630 38 -74.5630 39 -74.5630 40 -74.5630 41 -74.6295 42 -74.6295 43 -74.6295 44 -74.6295 45 -74.7902 46 -74.7902 47 -74.7902 48 -74.7902 49 -74.5987 50 -74.5987 51 -74.5987 52 -74.5987 53 -74.5294 54 -74.5294 55 -74.5294 56 -74.5294 57 -74.6894 58 -74.6894 59 -74.6894 60 -74.6894 61 -74.2026 62 -74.2026 63 -74.2026 64 -74.2026 65 -75.7541 66 -75.7541 67 -74.9211 68 -74.9211 69 -75.2428 70 -75.2428 71 -75.2428 72 -75.2428 73 -74.9043 74 -74.9043 75 -74.9043 76 -74.9043 77 -75.1974 78 -75.1974 79 -75.1974 80 -75.1974 81 -75.0932 82 -75.0932 83 -75.0932 84 -75.0932 85 -75.0438 86 -75.0438 87 -39.0361 88 -39.0361 89 -39.4243 90 -39.4243 91 -38.0122 92 -38.0122 93 -39.0133 94 -39.0133 95 -38.3216 96 -38.3216 97 -38.3216 98 -38.3216 99 -38.8836 100 -38.8836 101 -38.8836 102 -38.8836 103 -38.3197 104 -38.3197 105 -38.3197 106 -38.3197 107 -38.5586 108 -38.5586 109 -38.5586 110 -38.5586 111 -38.8707 112 -38.8706 113 -38.8707 114 -38.8706 115 -38.8832 116 -38.8833 117 -38.8832 118 -38.8833 119 -38.6251 120 -38.6251 121 -38.6251 122 -38.6251 123 -38.3641 124 -38.3641 125 -38.3641 126 -38.3641 127 -38.5520 128 -38.5520 129 -38.6747 130 -38.6747 E-fermi : -0.2001 XC(G=0): -8.4869 alpha+bet : -7.6313 Fermi energy: -0.2001418051 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3818 2.00000 2 -28.3818 2.00000 3 -28.0423 2.00000 4 -28.0423 2.00000 5 -27.8835 2.00000 6 -27.8835 2.00000 7 -27.8760 2.00000 8 -27.8759 2.00000 9 -23.5415 2.00000 10 -23.5335 2.00000 11 -23.4810 2.00000 12 -23.4789 2.00000 13 -23.2806 2.00000 14 -23.2724 2.00000 15 -23.2199 2.00000 16 -23.2135 2.00000 17 -20.4737 2.00000 18 -20.4630 2.00000 19 -19.9536 2.00000 20 -19.9358 2.00000 21 -19.9306 2.00000 22 -19.9284 2.00000 23 -19.9247 2.00000 24 -19.8879 2.00000 25 -19.8507 2.00000 26 -19.8499 2.00000 27 -19.8446 2.00000 28 -19.8208 2.00000 29 -19.7644 2.00000 30 -19.7591 2.00000 31 -19.7128 2.00000 32 -19.7121 2.00000 33 -19.6923 2.00000 34 -19.6889 2.00000 35 -19.6790 2.00000 36 -19.6737 2.00000 37 -19.4226 2.00000 38 -19.3838 2.00000 39 -19.3483 2.00000 40 -19.3466 2.00000 41 -19.3087 2.00000 42 -19.3043 2.00000 43 -19.2990 2.00000 44 -19.2931 2.00000 45 -19.2795 2.00000 46 -19.2769 2.00000 47 -19.2187 2.00000 48 -19.2093 2.00000 49 -19.1899 2.00000 50 -19.1756 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0.024212 21.27476 3.01501 1.23740 0.000455 -0.015563 -0.011446 17.50098 3.01501 7.82679 -0.000455 -0.015563 0.011446 7.56995 5.08567 7.96275 -0.000455 0.015563 0.011446 11.34372 5.08567 1.37337 0.000455 0.015563 -0.011446 22.78535 5.39796 4.78415 0.024234 0.011884 0.010515 15.99039 5.39796 4.28005 -0.024234 0.011884 -0.010515 6.05935 2.70273 4.41601 -0.024234 -0.011884 -0.010515 12.85432 2.70273 4.92011 0.024234 -0.011884 0.010515 3.39754 2.68833 0.12372 0.031943 -0.013331 -0.002595 15.51612 2.68833 9.21240 -0.031943 -0.013331 0.002595 25.44716 5.41236 9.07644 -0.031943 0.013331 0.002595 13.32858 5.41236 -0.01224 0.031943 0.013331 -0.002595 0.81824 0.00000 2.26221 -0.020080 0.000000 -0.005692 18.09543 0.00000 7.07391 0.020080 0.000000 0.005692 9.92173 0.00000 6.65052 0.036325 0.000000 0.017961 8.99194 0.00000 2.68560 -0.036325 0.000000 -0.017961 3.61030 2.75946 6.12653 -0.021162 -0.007497 -0.015903 15.30337 2.75946 3.20959 0.021162 -0.007497 0.015903 25.23441 5.34123 3.07363 0.021162 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5.80451 0.00000 1.65745 -0.009376 0.000000 0.001891 12.15246 0.00000 8.95939 -0.010304 0.000000 -0.055462 6.76121 0.00000 0.37673 0.010304 0.000000 0.055462 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7601720125 eV energy without entropy= -688.7601720125 energy(sigma->0) = -688.76017201 d Force = 0.9725425E-04[ 0.279E-04, 0.167E-03] d Energy = 0.9183158E-04 0.542E-05 d Force =-0.4576536E+00[-0.458E+00,-0.457E+00] d Ewald =-0.6099346E+00 0.152E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1218574E-02 (-0.4531803E-01) number of electron 560.0000001 magnetization augmentation part 35.1665117 magnetization free energy = -0.676430578071E+03 energy without entropy= -0.676430578071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.8582557E-03 (-0.1027953E-02) number of electron 560.0000001 magnetization augmentation part 35.1634439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8843 0.8843 free energy = -0.676431436326E+03 energy without entropy= -0.676431436326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6171274E-04 (-0.1805643E-04) number of electron 560.0000001 magnetization augmentation part 35.1636483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 1.0563 1.7616 free energy = -0.676431374614E+03 energy without entropy= -0.676431374614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1348927E-04 (-0.1776647E-04) number of electron 560.0000001 magnetization augmentation part 35.1644305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.1781 0.9756 0.9756 free energy = -0.676431361124E+03 energy without entropy= -0.676431361124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1115768E-05 (-0.2879240E-05) number of electron 560.0000001 magnetization augmentation part 35.1644305 magnetization free energy = -0.676431360009E+03 energy without entropy= -0.676431360009E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6685 2 -35.6685 3 -35.3152 4 -35.3152 5 -35.1580 6 -35.1580 7 -35.1580 8 -35.1580 9 -39.1904 10 -39.8568 11 -39.1393 12 -39.1393 13 -39.0740 14 -39.0740 15 -39.0740 16 -39.0740 17 -95.1175 18 -95.1175 19 -95.1175 20 -95.1175 21 -94.8950 22 -94.8950 23 -94.8950 24 -94.8950 25 -93.9211 26 -93.9211 27 -93.7055 28 -93.7055 29 -93.3064 30 -93.3064 31 -93.3064 32 -93.3064 33 -74.4426 34 -74.4425 35 -74.4426 36 -74.4425 37 -74.5596 38 -74.5596 39 -74.5596 40 -74.5596 41 -74.6268 42 -74.6268 43 -74.6268 44 -74.6268 45 -74.7887 46 -74.7887 47 -74.7887 48 -74.7887 49 -74.6038 50 -74.6038 51 -74.6038 52 -74.6038 53 -74.5329 54 -74.5329 55 -74.5329 56 -74.5329 57 -74.6866 58 -74.6866 59 -74.6866 60 -74.6866 61 -74.1985 62 -74.1985 63 -74.1985 64 -74.1985 65 -75.7590 66 -75.7590 67 -74.9188 68 -74.9188 69 -75.2420 70 -75.2420 71 -75.2420 72 -75.2420 73 -74.9056 74 -74.9056 75 -74.9056 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.702 0.061 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.061 -2.101 0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 0.000 -16.829 -0.000 0.000 -16.580 -0.000 0.000 -0.000 -0.000 -0.000 -16.833 0.001 -0.000 -16.584 0.001 -0.002 -0.003 0.000 0.001 -16.833 0.000 0.001 -16.584 0.000 0.000 -16.580 -0.000 0.000 -16.327 -0.000 0.000 -0.000 -0.000 -0.000 -16.584 0.001 -0.000 -16.331 0.001 -0.002 -0.003 0.000 0.001 -16.584 0.000 0.001 -16.331 0.000 0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.004 -0.046 0.000 0.004 0.047 0.000 0.000 0.001 -0.001 0.001 -0.007 0.197 0.000 0.026 0.108 0.000 -0.024 -0.081 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.310 0.000 0.000 -1.271 0.000 0.000 0.041 -0.003 0.000 0.000 0.000 -0.004 0.026 0.000 3.019 -0.006 0.000 -1.031 0.013 0.000 0.000 0.025 -0.011 -0.004 -0.046 0.108 0.000 -0.006 3.089 0.000 0.013 -1.095 0.000 0.000 -0.035 -0.018 0.017 0.000 0.000 -1.271 0.000 0.000 1.244 0.000 0.000 -0.031 0.002 0.000 0.000 0.000 0.004 -0.024 0.000 -1.031 0.013 0.000 1.051 -0.019 0.000 0.000 -0.021 0.013 0.004 0.047 -0.081 0.000 0.013 -1.095 0.000 -0.019 1.112 0.000 0.000 0.029 0.015 -0.011 0.000 0.000 0.041 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.003 0.000 0.000 0.002 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.025 -0.035 0.000 -0.021 0.029 0.000 0.000 0.005 0.001 -0.001 -0.001 -0.001 0.000 -0.011 -0.018 0.000 0.013 0.015 0.000 0.000 0.001 0.002 -0.000 0.001 -0.002 0.000 -0.004 0.017 0.000 0.004 -0.011 0.000 0.000 -0.001 -0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.33027 E6 (eV) : -5.7235 E8 (eV) : -6.6067 % E8 : 53.58 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1118.41887 1118.41887 1118.41887 Ewald -5226.42647 -7965.25031 -7373.83950 -0.00000 0.00000 365.69915 Hartree 5909.26629 4069.20780 4386.62296 -0.00002 -0.00004 337.18788 E(xc) -2507.20242 -2512.03445 -2509.72372 0.00013 0.00002 0.72092 Local -8910.89440 -4521.84095 -5309.66911 0.00130 0.00005 -719.26119 n-local -686.23064 -695.01146 -690.08669 0.00305 -0.00076 -2.85455 augment 157.25142 168.57341 160.30999 -0.00202 0.00010 2.23726 Kinetic 10155.64095 10347.38695 10226.97828 0.06639 0.00269 16.72023 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.40445 -9.76190 -8.92000 0.00000 -0.00000 -0.24501 ------------------------------------------------------------------------------------- Total 0.41916 -0.31203 0.09110 0.00000 0.00000 0.20471 in kB 0.43498 -0.32381 0.09454 0.00000 0.00000 0.21243 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1543.91 direct lattice vectors reciprocal lattice vectors 19.864185827 0.000000000 -0.272542886 0.050410157 -0.061725966 0.004978060 9.932092913 8.100318771 -0.136271443 0.000000000 0.123451932 0.000000000 -0.948808694 0.000000000 9.608079857 0.001429935 0.000000000 0.104220276 length of vectors 19.866055426 12.817183924 9.654814161 0.079850234 0.123451932 0.104230085 FORCES acting on ions electron-ion 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7.96255 0.008070 0.016642 -0.005256 11.34543 5.08422 1.37298 -0.008070 0.016642 0.005256 22.78775 5.39777 4.78374 0.022543 0.015498 0.011319 15.99181 5.39777 4.27926 -0.022543 0.015498 -0.011319 6.05972 2.70255 4.41553 -0.022543 -0.015498 -0.011319 12.85566 2.70255 4.92001 0.022543 -0.015498 0.011319 3.39733 2.68909 0.12296 0.025394 -0.011017 -0.001334 15.51805 2.68909 9.21258 -0.025394 -0.011017 0.001334 25.45014 5.41123 9.07631 -0.025394 0.011017 0.001334 13.32942 5.41123 -0.01332 0.025394 0.011017 -0.001334 0.81771 0.00000 2.26395 -0.021286 -0.000000 -0.013759 18.09767 0.00000 7.07159 0.021286 -0.000000 0.013759 9.92420 0.00000 6.65065 0.008765 -0.000000 0.005734 8.99117 0.00000 2.68489 -0.008765 -0.000000 -0.005734 3.60968 2.75845 6.12567 -0.012734 -0.003600 -0.012910 15.30570 2.75845 3.20987 0.012734 -0.003600 0.012910 25.23779 5.34187 3.07360 0.012734 0.003600 0.012910 13.54177 5.34187 5.98940 -0.012734 0.003600 -0.012910 20.36261 5.87255 1.44375 -0.006472 0.017001 -0.001280 18.41696 5.87255 7.61925 0.006472 0.017001 0.001280 8.48486 2.22777 7.75552 0.006472 -0.017001 0.001280 10.43051 2.22777 1.58002 -0.006472 -0.017001 -0.001280 19.62096 2.19580 6.12662 0.002907 -0.022228 0.011863 19.15860 2.19580 2.93637 -0.002907 -0.022228 -0.011863 9.22651 5.90452 3.07264 -0.002907 0.022228 -0.011863 9.68887 5.90452 6.26289 0.002907 0.022228 0.011863 3.58468 2.99968 3.21233 0.020899 -0.022543 0.003570 15.33070 2.99968 6.12321 -0.020899 -0.022543 -0.003570 25.26279 5.10063 5.98694 -0.020899 0.022543 -0.003570 13.51677 5.10063 3.07606 0.020899 0.022543 0.003570 12.16442 0.00000 7.97603 -0.004931 -0.000000 0.013327 6.75096 0.00000 1.35951 0.004931 -0.000000 -0.013327 1.78883 0.00000 2.05747 -0.012457 -0.000000 0.017882 17.12655 0.00000 7.27806 0.012457 -0.000000 -0.017882 0.84019 0.00000 3.24766 0.009162 -0.000000 0.027675 18.07519 0.00000 6.08788 -0.009162 -0.000000 -0.027675 10.83134 0.00000 7.07543 -0.004349 -0.000000 0.005555 8.08404 0.00000 2.26011 0.004349 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5.66674 -0.014792 -0.002210 0.018589 18.37772 1.82636 3.39626 0.014792 -0.002210 -0.018589 8.44562 6.27396 3.53253 0.014792 0.002210 -0.018589 10.46975 6.27396 5.80301 -0.014792 0.002210 0.018589 19.28282 1.48864 6.71504 -0.004030 0.014743 -0.008695 19.49674 1.48864 2.34795 0.004030 0.014743 0.008695 9.56465 6.61168 2.48423 0.004030 -0.014743 0.008695 9.35073 6.61168 6.85131 -0.004030 -0.014743 -0.008695 3.70635 2.02600 3.08623 -0.006114 0.030014 0.010720 15.20903 2.02600 6.24931 0.006114 0.030014 -0.010720 25.14112 6.07432 6.11304 0.006114 -0.030014 -0.010720 13.63844 6.07432 2.94996 -0.006114 -0.030014 0.010720 22.60253 3.19923 2.46648 -0.007176 0.011742 -0.013400 16.17703 3.19923 6.59651 0.007176 0.011742 0.013400 6.24494 4.90109 6.73279 0.007176 -0.011742 0.013400 12.67044 4.90109 2.60275 -0.007176 -0.011742 -0.013400 13.11077 0.00000 7.67902 0.015170 -0.000000 -0.004621 5.80460 0.00000 1.65652 -0.015170 -0.000000 0.004621 12.15295 0.00000 8.95827 -0.009075 -0.000000 -0.028252 6.76243 0.00000 0.37727 0.009075 -0.000000 0.028252 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7616342439 eV energy without entropy= -688.7616342439 energy(sigma->0) = -688.76163424 d Force = 0.1407031E-02[ 0.112E-02, 0.169E-02] d Energy = 0.1462231E-02-0.552E-04 d Force =-0.1394480E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1615956E+01 0.221E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001462 1 .order -0.001460 -0.001755 -0.001166 (g-gl).g = 0.616E-02 g.g = 0.563E-02 gl.gl = 0.514E-02 g(Force) = 0.542E-02 g(Stress)= 0.215E-03 ortho = 0.221E-03 gamma = 1.19966 trial = 0.29765 opt step = 0.88745 (harmonic = 0.88745) maximal distance =0.01079742 next E = -688.762788 (d E = -0.00262) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8874858E-03 (-0.1787073E+00) number of electron 560.0000006 magnetization augmentation part 35.1729221 magnetization free energy = -0.676430473639E+03 energy without entropy= -0.676430473639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3459127E-02 (-0.4103142E-02) number of electron 560.0000006 magnetization augmentation part 35.1670457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 0.8849 free energy = -0.676433932765E+03 energy without entropy= -0.676433932765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2546434E-03 (-0.6932443E-04) number of electron 560.0000006 magnetization augmentation part 35.1673751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 1.0540 1.7668 free energy = -0.676433678122E+03 energy without entropy= -0.676433678122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5578593E-04 (-0.6977883E-04) number of electron 560.0000006 magnetization augmentation part 35.1688880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.1705 0.9864 0.9864 free energy = -0.676433622336E+03 energy without entropy= -0.676433622336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2136767E-05 (-0.1168529E-04) number of electron 560.0000006 magnetization augmentation part 35.1685131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.4748 1.0778 1.0778 0.8461 free energy = -0.676433620199E+03 energy without entropy= -0.676433620199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.1929875E-06 (-0.2640788E-05) number of electron 560.0000006 magnetization augmentation part 35.1685131 magnetization free energy = -0.676433620006E+03 energy without entropy= -0.676433620006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6692 2 -35.6692 3 -35.3157 4 -35.3157 5 -35.1563 6 -35.1563 7 -35.1563 8 -35.1563 9 -39.1909 10 -39.8798 11 -39.1405 12 -39.1405 13 -39.0770 14 -39.0770 15 -39.0770 16 -39.0770 17 -95.1123 18 -95.1123 19 -95.1123 20 -95.1123 21 -94.8983 22 -94.8983 23 -94.8983 24 -94.8983 25 -93.9219 26 -93.9219 27 -93.7094 28 -93.7094 29 -93.3059 30 -93.3059 31 -93.3059 32 -93.3059 33 -74.4498 34 -74.4498 35 -74.4498 36 -74.4498 37 -74.5526 38 -74.5526 39 -74.5526 40 -74.5526 41 -74.6225 42 -74.6224 43 -74.6225 44 -74.6224 45 -74.7864 46 -74.7864 47 -74.7864 48 -74.7864 49 -74.6136 50 -74.6136 51 -74.6136 52 -74.6136 53 -74.5418 54 -74.5418 55 -74.5418 56 -74.5418 57 -74.6818 58 -74.6818 59 -74.6818 60 -74.6818 61 -74.1912 62 -74.1912 63 -74.1912 64 -74.1912 65 -75.7691 66 -75.7691 67 -74.9123 68 -74.9123 69 -75.2391 70 -75.2391 71 -75.2391 72 -75.2391 73 -74.9073 74 -74.9073 75 -74.9073 76 -74.9073 77 -75.2021 78 -75.2021 79 -75.2021 80 -75.2021 81 -75.0918 82 -75.0918 83 -75.0918 84 -75.0918 85 -75.0464 86 -75.0464 87 -39.0541 88 -39.0541 89 -39.4407 90 -39.4407 91 -38.0158 92 -38.0158 93 -39.0030 94 -39.0030 95 -38.3123 96 -38.3123 97 -38.3123 98 -38.3123 99 -38.8816 100 -38.8816 101 -38.8816 102 -38.8816 103 -38.3203 104 -38.3202 105 -38.3203 106 -38.3202 107 -38.5624 108 -38.5624 109 -38.5624 110 -38.5624 111 -38.8818 112 -38.8817 113 -38.8818 114 -38.8817 115 -38.8870 116 -38.8870 117 -38.8870 118 -38.8870 119 -38.6330 120 -38.6330 121 -38.6330 122 -38.6330 123 -38.3553 124 -38.3553 125 -38.3553 126 -38.3553 127 -38.5599 128 -38.5599 129 -38.6995 130 -38.6995 E-fermi : -0.1969 XC(G=0): -8.4857 alpha+bet : -7.6299 Fermi energy: -0.1969366638 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3834 2.00000 2 -28.3834 2.00000 3 -28.0429 2.00000 4 -28.0429 2.00000 5 -27.8817 2.00000 6 -27.8817 2.00000 7 -27.8741 2.00000 8 -27.8740 2.00000 9 -23.5372 2.00000 10 -23.5291 2.00000 11 -23.4770 2.00000 12 -23.4748 2.00000 13 -23.2989 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2.00000 114 -7.6444 2.00000 115 -7.6255 2.00000 116 -7.6162 2.00000 117 -7.6052 2.00000 118 -7.5635 2.00000 119 -7.5307 2.00000 120 -7.4860 2.00000 121 -7.4031 2.00000 122 -7.3780 2.00000 123 -7.3403 2.00000 124 -7.1996 2.00000 125 -7.1677 2.00000 126 -7.1415 2.00000 127 -7.1202 2.00000 128 -7.0602 2.00000 129 -6.9469 2.00000 130 -6.9171 2.00000 131 -6.7794 2.00000 132 -6.7788 2.00000 133 -6.7688 2.00000 134 -6.7313 2.00000 135 -6.7026 2.00000 136 -6.6553 2.00000 137 -6.5866 2.00000 138 -6.5436 2.00000 139 -6.5254 2.00000 140 -6.4349 2.00000 141 -6.4126 2.00000 142 -6.3732 2.00000 143 -6.2810 2.00000 144 -6.2755 2.00000 145 -6.1375 2.00000 146 -6.1113 2.00000 147 -5.9383 2.00000 148 -5.8892 2.00000 149 -5.4972 2.00000 150 -5.4732 2.00000 151 -5.4359 2.00000 152 -5.4283 2.00000 153 -5.3452 2.00000 154 -5.3400 2.00000 155 -5.0889 2.00000 156 -5.0166 2.00000 157 -5.0064 2.00000 158 -4.8526 2.00000 159 -4.8323 2.00000 160 -4.8049 2.00000 161 -4.7794 2.00000 162 -4.5987 2.00000 163 -4.5945 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0.00000 0.37834 0.006889 -0.000000 -0.025500 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7628095063 eV energy without entropy= -688.7628095063 energy(sigma->0) = -688.76280951 d Force = 0.1068432E-02[-0.833E-04, 0.222E-02] d Energy = 0.1175262E-02-0.107E-03 d Force =-0.2763819E+01[-0.276E+01,-0.276E+01] d Ewald =-0.3202417E+01 0.439E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1661631E-02 (-0.7966363E-01) number of electron 560.0000010 magnetization augmentation part 35.1706448 magnetization free energy = -0.676435281830E+03 energy without entropy= -0.676435281830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1498234E-02 (-0.1825302E-02) number of electron 560.0000010 magnetization augmentation part 35.1657568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 0.9797 free energy = -0.676436780063E+03 energy without entropy= -0.676436780063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1212789E-03 (-0.4161912E-04) number of electron 560.0000010 magnetization augmentation part 35.1637323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 1.0099 1.9592 free energy = -0.676436658785E+03 energy without entropy= -0.676436658785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2699975E-04 (-0.2662915E-04) number of electron 560.0000010 magnetization augmentation part 35.1638866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 2.2757 0.9878 0.9878 free energy = -0.676436631785E+03 energy without entropy= -0.676436631785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2005472E-05 (-0.4551274E-05) number of electron 560.0000010 magnetization augmentation part 35.1638866 magnetization free energy = -0.676436629779E+03 energy without entropy= -0.676436629779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6689 2 -35.6689 3 -35.3199 4 -35.3199 5 -35.1583 6 -35.1583 7 -35.1583 8 -35.1583 9 -39.1840 10 -39.8871 11 -39.1427 12 -39.1427 13 -39.0769 14 -39.0769 15 -39.0769 16 -39.0769 17 -95.1116 18 -95.1116 19 -95.1116 20 -95.1116 21 -94.9032 22 -94.9032 23 -94.9032 24 -94.9032 25 -93.9236 26 -93.9236 27 -93.7132 28 -93.7132 29 -93.3079 30 -93.3079 31 -93.3079 32 -93.3079 33 -74.4522 34 -74.4522 35 -74.4522 36 -74.4522 37 -74.5588 38 -74.5588 39 -74.5588 40 -74.5588 41 -74.6169 42 -74.6169 43 -74.6169 44 -74.6169 45 -74.7793 46 -74.7793 47 -74.7793 48 -74.7793 49 -74.6167 50 -74.6167 51 -74.6167 52 -74.6167 53 -74.5374 54 -74.5374 55 -74.5374 56 -74.5374 57 -74.6803 58 -74.6803 59 -74.6803 60 -74.6803 61 -74.2057 62 -74.2057 63 -74.2057 64 -74.2057 65 -75.7686 66 -75.7686 67 -74.9033 68 -74.9033 69 -75.2401 70 -75.2401 71 -75.2401 72 -75.2401 73 -74.9078 74 -74.9078 75 -74.9078 76 -74.9078 77 -75.2027 78 -75.2027 79 -75.2027 80 -75.2027 81 -75.0928 82 -75.0928 83 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-0.012424 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7642154084 eV energy without entropy= -688.7642154084 energy(sigma->0) = -688.76421541 d Force = 0.1363838E-02[ 0.597E-03, 0.213E-02] d Energy = 0.1405902E-02-0.421E-04 d Force = 0.3199520E+01[ 0.320E+01, 0.320E+01] d Ewald = 0.2202197E+01 0.997E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001406 1 .order -0.001389 -0.002198 -0.000579 (g-gl).g = 0.561E-02 g.g = 0.592E-02 gl.gl = 0.563E-02 g(Force) = 0.578E-02 g(Stress)= 0.140E-03 ortho =-0.103E-03 gamma = 0.99674 trial = 0.37774 opt step = 0.51276 (harmonic = 0.51276) maximal distance =0.00610683 next E = -688.764301 (d E = -0.00149) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.4938239E-03 (-0.1017104E-01) number of electron 560.0000011 magnetization augmentation part 35.1650979 magnetization free energy = -0.676437125609E+03 energy without entropy= -0.676437125609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1957527E-03 (-0.2364531E-03) number of electron 560.0000011 magnetization augmentation part 35.1634098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.676437321361E+03 energy without entropy= -0.676437321361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1561387E-04 (-0.5071638E-05) number of electron 560.0000011 magnetization augmentation part 35.1627485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 0.9970 2.0235 free energy = -0.676437305748E+03 energy without entropy= -0.676437305748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.3729481E-05 (-0.3416065E-05) number of electron 560.0000011 magnetization augmentation part 35.1627485 magnetization free energy = -0.676437302018E+03 energy without entropy= -0.676437302018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6688 2 -35.6688 3 -35.3222 4 -35.3222 5 -35.1596 6 -35.1596 7 -35.1596 8 -35.1596 9 -39.1805 10 -39.8899 11 -39.1435 12 -39.1435 13 -39.0765 14 -39.0765 15 -39.0765 16 -39.0765 17 -95.1109 18 -95.1109 19 -95.1109 20 -95.1109 21 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329 8.3020 0.00000 330 8.3434 0.00000 331 8.3754 0.00000 332 8.3763 0.00000 333 8.4023 0.00000 334 8.4179 0.00000 335 8.4924 0.00000 336 8.5286 0.00000 337 8.5428 0.00000 338 8.5494 0.00000 339 8.5599 0.00000 340 8.5629 0.00000 341 8.6076 0.00000 342 8.6340 0.00000 343 8.6481 0.00000 344 8.6554 0.00000 345 8.7229 0.00000 346 8.8029 0.00000 347 8.8432 0.00000 348 8.8670 0.00000 349 8.8719 0.00000 350 8.9230 0.00000 351 8.9360 0.00000 352 8.9735 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3830 2.00000 2 -28.3830 2.00000 3 -28.0493 2.00000 4 -28.0493 2.00000 5 -27.8850 2.00000 6 -27.8850 2.00000 7 -27.8773 2.00000 8 -27.8773 2.00000 9 -23.5246 2.00000 10 -23.5181 2.00000 11 -23.4661 2.00000 12 -23.4622 2.00000 13 -23.2994 2.00000 14 -23.2905 2.00000 15 -23.2376 2.00000 16 -23.2323 2.00000 17 -20.4893 2.00000 18 -20.4786 2.00000 19 -19.9446 2.00000 20 -19.9375 2.00000 21 -19.9300 2.00000 22 -19.9267 2.00000 23 -19.9241 2.00000 24 -19.8978 2.00000 25 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energy without entropy= -688.7643137089 energy(sigma->0) = -688.76431371 d Force = 0.9194797E-04[-0.293E-04, 0.213E-03] d Energy = 0.9830053E-04-0.635E-05 d Force = 0.1142974E+01[ 0.114E+01, 0.114E+01] d Ewald = 0.7865397E+00 0.356E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4701406E-03 (-0.6181708E-01) number of electron 560.0000014 magnetization augmentation part 35.1605752 magnetization free energy = -0.676437775888E+03 energy without entropy= -0.676437775888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1286665E-02 (-0.1467550E-02) number of electron 560.0000014 magnetization augmentation part 35.1602875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 0.9505 free energy = -0.676439062554E+03 energy without entropy= -0.676439062554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8236925E-04 (-0.2929422E-04) number of electron 560.0000014 magnetization augmentation part 35.1592444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 1.1005 1.7937 free energy = -0.676438980184E+03 energy without entropy= -0.676438980184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1675704E-04 (-0.2170487E-04) number of electron 560.0000014 magnetization augmentation part 35.1588463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.1891 1.0067 1.0067 free energy = -0.676438963427E+03 energy without entropy= -0.676438963427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5204711E-06 (-0.3627071E-05) number of electron 560.0000014 magnetization augmentation part 35.1588463 magnetization free energy = -0.676438962907E+03 energy without entropy= -0.676438962907E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6694 2 -35.6694 3 -35.3224 4 -35.3224 5 -35.1600 6 -35.1600 7 -35.1600 8 -35.1600 9 -39.1798 10 -39.8889 11 -39.1457 12 -39.1457 13 -39.0766 14 -39.0766 15 -39.0766 16 -39.0766 17 -95.1108 18 -95.1108 19 -95.1108 20 -95.1108 21 -94.9079 22 -94.9079 23 -94.9079 24 -94.9079 25 -93.9267 26 -93.9267 27 -93.7150 28 -93.7150 29 -93.3088 30 -93.3088 31 -93.3088 32 -93.3088 33 -74.4598 34 -74.4598 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25.15380 6.07007 6.11344 0.010583 -0.013828 -0.004184 13.64507 6.07007 2.94716 -0.010583 -0.013828 0.004184 22.61869 3.20545 2.45707 0.002958 -0.007061 0.000239 16.18018 3.20545 6.60353 -0.002958 -0.007061 -0.000239 6.24291 4.89299 6.74075 -0.002958 0.007061 -0.000239 12.68142 4.89299 2.59429 0.002958 0.007061 0.000239 13.12023 0.00000 7.68182 -0.001259 0.000000 -0.009351 5.80410 0.00000 1.65323 0.001259 0.000000 0.009351 12.15564 0.00000 8.95597 -0.003223 0.000000 -0.015981 6.76870 0.00000 0.37907 0.003223 0.000000 0.015981 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7655572147 eV energy without entropy= -688.7655572147 energy(sigma->0) = -688.76555721 d Force = 0.1225883E-02[ 0.748E-03, 0.170E-02] d Energy = 0.1243506E-02-0.176E-04 d Force = 0.3869269E+01[ 0.387E+01, 0.387E+01] d Ewald = 0.3710077E+01 0.159E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001244 1 .order -0.001210 -0.001686 -0.000734 (g-gl).g = 0.437E-02 g.g = 0.442E-02 gl.gl = 0.592E-02 g(Force) = 0.437E-02 g(Stress)= 0.511E-04 ortho =-0.345E-03 gamma = 0.73760 trial = 0.40474 opt step = 0.71717 (harmonic = 0.71717) maximal distance =0.00563529 next E = -688.765807 (d E = -0.00149) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1470487E-03 (-0.3676099E-01) number of electron 560.0000016 magnetization augmentation part 35.1574460 magnetization free energy = -0.676438816379E+03 energy without entropy= -0.676438816379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7735564E-03 (-0.8756842E-03) number of electron 560.0000016 magnetization augmentation part 35.1572217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.676439589935E+03 energy without entropy= -0.676439589935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4737849E-04 (-0.1691459E-04) number of electron 560.0000016 magnetization augmentation part 35.1564015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 1.0926 1.8219 free energy = -0.676439542557E+03 energy without entropy= -0.676439542557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9138712E-05 (-0.1225749E-04) number of electron 560.0000016 magnetization augmentation part 35.1560897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 2.2152 1.0085 1.0085 free energy = -0.676439533418E+03 energy without entropy= -0.676439533418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.3944151E-06 (-0.1886701E-05) number of electron 560.0000016 magnetization augmentation part 35.1560897 magnetization free energy = -0.676439533023E+03 energy without entropy= -0.676439533023E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6700 2 -35.6700 3 -35.3223 4 -35.3223 5 -35.1603 6 -35.1603 7 -35.1603 8 -35.1603 9 -39.1799 10 -39.8878 11 -39.1475 12 -39.1475 13 -39.0768 14 -39.0768 15 -39.0768 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-0.007040 -0.005797 9.35075 6.60993 6.85245 -0.024549 -0.007040 0.005797 3.70785 2.02871 3.08415 -0.011373 0.030609 0.006807 15.21775 2.02871 6.25102 0.011373 0.030609 -0.006807 25.15571 6.06930 6.11374 0.011373 -0.030609 -0.006807 13.64582 6.06930 2.94687 -0.011373 -0.030609 0.006807 22.62130 3.20626 2.45582 -0.010433 -0.002555 -0.004313 16.18023 3.20626 6.60479 0.010433 -0.002555 0.004313 6.24226 4.89175 6.74207 0.010433 0.002555 0.004313 12.68334 4.89175 2.59310 -0.010433 0.002555 -0.004313 13.12186 0.00000 7.68226 -0.008028 0.000000 -0.008885 5.80374 0.00000 1.65291 0.008028 0.000000 0.008885 12.15587 0.00000 8.95594 -0.000960 -0.000000 -0.034054 6.76973 0.00000 0.37923 0.000960 0.000000 0.034054 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7658048823 eV energy without entropy= -688.7658048823 energy(sigma->0) = -688.76580488 d Force = 0.2593646E-03[-0.590E-04, 0.578E-03] d Energy = 0.2476676E-03 0.117E-04 d Force = 0.2983972E+01[ 0.298E+01, 0.299E+01] d Ewald = 0.2861242E+01 0.123E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1188436E-02 (-0.4418185E-01) number of electron 560.0000018 magnetization augmentation part 35.1529282 magnetization free energy = -0.676438344981E+03 energy without entropy= -0.676438344981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8233345E-03 (-0.9919795E-03) number of electron 560.0000018 magnetization augmentation part 35.1578300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 0.9476 free energy = -0.676439168316E+03 energy without entropy= -0.676439168316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6358934E-04 (-0.1742330E-04) number of electron 560.0000018 magnetization augmentation part 35.1593321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 1.0446 1.9035 free energy = -0.676439104727E+03 energy without entropy= -0.676439104727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1505583E-04 (-0.1274440E-04) number of electron 560.0000018 magnetization augmentation part 35.1589840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 2.1922 1.0142 1.0142 free energy = -0.676439089671E+03 energy without entropy= -0.676439089671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2813562E-05 (-0.2132533E-05) number of electron 560.0000018 magnetization augmentation part 35.1589840 magnetization free energy = -0.676439092484E+03 energy without entropy= -0.676439092484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6684 2 -35.6684 3 -35.3225 4 -35.3225 5 -35.1579 6 -35.1579 7 -35.1579 8 -35.1579 9 -39.1781 10 -39.8908 11 -39.1462 12 -39.1462 13 -39.0761 14 -39.0761 15 -39.0761 16 -39.0761 17 -95.1085 18 -95.1085 19 -95.1085 20 -95.1085 21 -94.9091 22 -94.9091 23 -94.9091 24 -94.9091 25 -93.9266 26 -93.9266 27 -93.7150 28 -93.7150 29 -93.3080 30 -93.3080 31 -93.3080 32 -93.3080 33 -74.4622 34 -74.4622 35 -74.4622 36 -74.4622 37 -74.5518 38 -74.5518 39 -74.5518 40 -74.5518 41 -74.6155 42 -74.6155 43 -74.6155 44 -74.6155 45 -74.7761 46 -74.7761 47 -74.7761 48 -74.7761 49 -74.6127 50 -74.6127 51 -74.6127 52 -74.6127 53 -74.5410 54 -74.5410 55 -74.5410 56 -74.5410 57 -74.6764 58 -74.6764 59 -74.6764 60 -74.6764 61 -74.2112 62 -74.2112 63 -74.2112 64 -74.2112 65 -75.7678 66 -75.7678 67 -74.8948 68 -74.8948 69 -75.2448 70 -75.2448 71 -75.2448 72 -75.2448 73 -74.9156 74 -74.9156 75 -74.9156 76 -74.9156 77 -75.1867 78 -75.1867 79 -75.1867 80 -75.1867 81 -75.0957 82 -75.0957 83 -75.0957 84 -75.0957 85 -75.0483 86 -75.0483 87 -39.0465 88 -39.0465 89 -39.4264 90 -39.4264 91 -37.9831 92 -37.9831 93 -38.9911 94 -38.9911 95 -38.3227 96 -38.3227 97 -38.3227 98 -38.3227 99 -38.8852 100 -38.8852 101 -38.8852 102 -38.8852 103 -38.3328 104 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6.15971 0.000297 -0.001329 -0.004269 20.86515 6.65699 4.13227 0.002457 -0.001542 0.000836 17.93633 6.65699 4.92758 -0.002457 -0.001542 -0.000836 7.99834 1.43983 5.06501 -0.002457 0.001542 -0.000836 10.92716 1.43983 4.26971 0.002457 0.001542 0.000836 20.33680 1.39802 9.01436 0.000074 0.015688 -0.001074 18.46468 1.39802 0.04548 -0.000074 0.015688 0.001074 8.52669 6.69881 0.18292 -0.000074 -0.015688 0.001074 10.39881 6.69881 9.15180 0.000074 -0.015688 -0.001074 21.29253 3.01975 1.23569 0.012444 -0.004626 0.005356 17.50895 3.01975 7.82416 -0.012444 -0.004626 -0.005356 7.57096 5.07707 7.96160 -0.012444 0.004626 -0.005356 11.35454 5.07707 1.37312 0.012444 0.004626 0.005356 22.80156 5.39787 4.78449 -0.014512 -0.002583 -0.008343 15.99992 5.39787 4.27536 0.014512 -0.002583 0.008343 6.06193 2.69895 4.41280 0.014512 0.002583 0.008343 12.86357 2.69895 4.92193 -0.014512 0.002583 -0.008343 3.39808 2.69313 0.11824 -0.044539 0.011930 -0.011997 15.52742 2.69313 9.21648 0.044539 0.011930 0.011997 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-0.007230 0.023113 0.007514 15.21802 2.02924 6.25089 0.007230 0.023113 -0.007514 25.15601 6.06758 6.11345 0.007230 -0.023113 -0.007514 13.64547 6.06758 2.94639 -0.007230 -0.023113 0.007514 22.62228 3.20678 2.45413 -0.010730 -0.000217 -0.002963 16.17920 3.20678 6.60571 0.010730 -0.000217 0.002963 6.24121 4.89005 6.74315 0.010730 0.000217 0.002963 12.68429 4.89005 2.59157 -0.010730 0.000217 -0.002963 13.12247 0.00000 7.68216 -0.007756 0.000000 -0.007600 5.80303 0.00000 1.65256 0.007756 0.000000 0.007600 12.15516 0.00000 8.95502 0.003242 0.000000 -0.017257 6.77034 0.00000 0.37971 -0.003242 0.000000 0.017257 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7669247319 eV energy without entropy= -688.7669247319 energy(sigma->0) = -688.76692473 d Force = 0.9846776E-03[ 0.787E-03, 0.118E-02] d Energy = 0.1119850E-02-0.135E-03 d Force = 0.3293328E+00[ 0.330E+00, 0.329E+00] d Ewald = 0.1582854E+01-0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001120 1 .order -0.001121 -0.001338 -0.000903 (g-gl).g = 0.589E-02 g.g = 0.579E-02 gl.gl = 0.442E-02 g(Force) = 0.511E-02 g(Stress)= 0.681E-03 ortho =-0.220E-03 gamma = 1.33202 trial = 0.24347 opt step = 0.74916 (harmonic = 0.74916) maximal distance =0.00701831 next E = -688.767864 (d E = -0.00206) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5475886E-02 (-0.1906708E+00) number of electron 560.0000021 magnetization augmentation part 35.1516257 magnetization free energy = -0.676433613784E+03 energy without entropy= -0.676433613784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3535836E-02 (-0.4273320E-02) number of electron 560.0000021 magnetization augmentation part 35.1616577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 0.9446 free energy = -0.676437149620E+03 energy without entropy= -0.676437149620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2761579E-03 (-0.7540314E-04) number of electron 560.0000021 magnetization augmentation part 35.1645613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 1.0456 1.9047 free energy = -0.676436873462E+03 energy without entropy= -0.676436873462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6723150E-04 (-0.5635096E-04) number of electron 560.0000021 magnetization augmentation part 35.1637621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 2.1983 1.0067 1.0067 free energy = -0.676436806230E+03 energy without entropy= -0.676436806230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9736083E-05 (-0.9789599E-05) number of electron 560.0000021 magnetization augmentation part 35.1637621 magnetization free energy = -0.676436815967E+03 energy without entropy= -0.676436815967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6645 2 -35.6645 3 -35.3230 4 -35.3230 5 -35.1523 6 -35.1523 7 -35.1523 8 -35.1523 9 -39.1744 10 -39.8979 11 -39.1432 12 -39.1432 13 -39.0749 14 -39.0749 15 -39.0749 16 -39.0749 17 -95.1039 18 -95.1039 19 -95.1039 20 -95.1039 21 -94.9080 22 -94.9080 23 -94.9080 24 -94.9080 25 -93.9234 26 -93.9234 27 -93.7157 28 -93.7157 29 -93.3058 30 -93.3058 31 -93.3058 32 -93.3058 33 -74.4573 34 -74.4573 35 -74.4573 36 -74.4573 37 -74.5589 38 -74.5589 39 -74.5589 40 -74.5589 41 -74.6080 42 -74.6080 43 -74.6080 44 -74.6080 45 -74.7712 46 -74.7712 47 -74.7712 48 -74.7712 49 -74.6169 50 -74.6169 51 -74.6169 52 -74.6169 53 -74.5416 54 -74.5416 55 -74.5416 56 -74.5416 57 -74.6672 58 -74.6672 59 -74.6672 60 -74.6672 61 -74.2086 62 -74.2086 63 -74.2086 64 -74.2086 65 -75.7696 66 -75.7696 67 -74.8922 68 -74.8922 69 -75.2467 70 -75.2467 71 -75.2467 72 -75.2467 73 -74.9202 74 -74.9202 75 -74.9202 76 -74.9202 77 -75.1768 78 -75.1768 79 -75.1768 80 -75.1768 81 -75.0962 82 -75.0962 83 -75.0962 84 -75.0962 85 -75.0443 86 -75.0443 87 -39.0558 88 -39.0558 89 -39.4332 90 -39.4332 91 -37.9876 92 -37.9876 93 -38.9874 94 -38.9874 95 -38.3289 96 -38.3288 97 -38.3289 98 -38.3288 99 -38.8918 100 -38.8918 101 -38.8918 102 -38.8918 103 -38.3344 104 -38.3344 105 -38.3344 106 -38.3344 107 -38.5733 108 -38.5733 109 -38.5733 110 -38.5733 111 -38.8611 112 -38.8610 113 -38.8611 114 -38.8610 115 -38.8603 116 -38.8603 117 -38.8603 118 -38.8603 119 -38.6401 120 -38.6401 121 -38.6401 122 -38.6401 123 -38.3588 124 -38.3588 125 -38.3588 126 -38.3588 127 -38.5485 128 -38.5485 129 -38.6978 130 -38.6978 E-fermi : -0.2047 XC(G=0): -8.4870 alpha+bet : -7.6310 Fermi energy: -0.2047186678 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3784 2.00000 2 -28.3784 2.00000 3 -28.0498 2.00000 4 -28.0497 2.00000 5 -27.8780 2.00000 6 -27.8779 2.00000 7 -27.8701 2.00000 8 -27.8701 2.00000 9 -23.5181 2.00000 10 -23.5099 2.00000 11 -23.4582 2.00000 12 -23.4559 2.00000 13 -23.2974 2.00000 14 -23.2894 2.00000 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2.73905 9.20246 -0.026406 -0.000197 0.018426 21.80179 2.73905 -0.14420 0.026406 -0.000197 -0.018426 11.86374 5.35531 -0.00644 0.026406 0.000197 -0.018426 7.06154 5.35531 9.34023 -0.026406 0.000197 0.018426 3.95739 0.00000 2.45673 -0.019511 0.000000 0.015894 14.96789 0.00000 6.87706 0.019511 0.000000 -0.015894 1.99997 0.00000 5.54861 -0.011258 0.000000 -0.007867 16.92531 0.00000 3.78519 0.011258 0.000000 0.007867 23.40407 6.31088 0.99046 0.000638 -0.007524 0.005729 15.39731 6.31088 8.06780 -0.000638 -0.007524 -0.005729 5.45926 1.78349 8.20557 -0.000638 0.007524 -0.005729 13.46603 1.78349 1.12823 0.000638 0.007524 0.005729 20.36558 3.80089 8.54785 0.031872 -0.017196 0.027599 18.43580 3.80089 0.51041 -0.031872 -0.017196 -0.027599 8.49776 4.29347 0.64818 -0.031872 0.017196 -0.027599 10.42753 4.29347 8.68561 0.031872 0.017196 0.027599 20.91598 4.24954 3.75071 -0.004051 -0.000999 0.009000 17.88540 4.24954 5.30755 0.004051 -0.000999 -0.009000 7.94735 3.84482 5.44532 0.004051 0.000999 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0.003122 -0.018192 0.019196 6.06216 2.69696 4.41167 0.003122 0.018192 0.019196 12.86312 2.69696 4.92212 -0.003122 0.018192 -0.019196 3.39783 2.69391 0.11668 -0.059668 0.009241 -0.014012 15.52746 2.69391 9.21711 0.059668 0.009241 0.014012 25.46550 5.40046 9.07934 0.059668 -0.009241 0.014012 13.33588 5.40046 -0.02108 -0.059668 -0.009241 -0.014012 0.81278 0.00000 2.28106 -0.021441 0.000000 -0.037120 18.11251 0.00000 7.05273 0.021441 0.000000 0.037120 9.93848 0.00000 6.65057 -0.035055 0.000000 0.016909 8.98681 0.00000 2.68322 0.035055 0.000000 -0.016909 3.60501 2.74965 6.11804 0.001453 0.026466 -0.021942 15.32028 2.74965 3.21576 -0.001453 0.026466 0.021942 25.25832 5.34472 3.07799 -0.001453 -0.026466 0.021942 13.54306 5.34472 5.98027 0.001453 -0.026466 -0.021942 20.38264 5.87695 1.43790 -0.014058 0.004469 -0.020443 18.41874 5.87695 7.62036 0.014058 0.004469 0.020443 8.48069 2.21741 7.75813 0.014058 -0.004469 0.020443 10.44460 2.21741 1.57566 -0.014058 -0.004469 -0.020443 19.63139 2.19777 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0.013785 19.28421 1.48736 6.71527 -0.012297 0.028952 -0.016282 19.51718 1.48736 2.34299 0.012297 0.028952 0.016282 9.57913 6.60700 2.48076 0.012297 -0.028952 0.016282 9.34616 6.60700 6.85304 -0.012297 -0.028952 -0.016282 3.70671 2.03035 3.08317 0.001358 0.007635 0.008984 15.21858 2.03035 6.25063 -0.001358 0.007635 -0.008984 25.15663 6.06402 6.11286 -0.001358 -0.007635 -0.008984 13.64475 6.06402 2.94540 0.001358 -0.007635 0.008984 22.62432 3.20785 2.45063 -0.011364 0.004631 -0.000228 16.17706 3.20785 6.60763 0.011364 0.004631 0.000228 6.23901 4.88651 6.74540 0.011364 -0.004631 0.000228 12.68627 4.88651 2.58840 -0.011364 -0.004631 -0.000228 13.12373 0.00000 7.68196 -0.007245 0.000000 -0.004850 5.80156 0.00000 1.65183 0.007245 0.000000 0.004850 12.15369 0.00000 8.95310 0.011890 0.000000 0.017599 6.77160 0.00000 0.38069 -0.011890 0.000000 -0.017599 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7678885759 eV energy without entropy= -688.7678885759 energy(sigma->0) = -688.76788858 d Force = 0.7992775E-03[-0.356E-04, 0.163E-02] d Energy = 0.9638440E-03-0.165E-03 d Force = 0.6871969E+00[ 0.690E+00, 0.685E+00] d Ewald = 0.3291630E+01-0.260E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1882492E-02 (-0.6053938E-01) number of electron 560.0000022 magnetization augmentation part 35.1569781 magnetization free energy = -0.676434923739E+03 energy without entropy= -0.676434923739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1073507E-02 (-0.1437213E-02) number of electron 560.0000022 magnetization augmentation part 35.1640690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 1.0222 free energy = -0.676435997246E+03 energy without entropy= -0.676435997246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1055412E-03 (-0.3474679E-04) number of electron 560.0000022 magnetization augmentation part 35.1664632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 1.0775 1.8194 free energy = -0.676435891705E+03 energy without entropy= -0.676435891705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2025462E-04 (-0.1630219E-04) number of electron 560.0000022 magnetization augmentation part 35.1654786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 2.2627 1.0271 1.0271 free energy = -0.676435871450E+03 energy without entropy= -0.676435871450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.3715919E-05 (-0.2692822E-05) number of electron 560.0000022 magnetization augmentation part 35.1654786 magnetization free energy = -0.676435875166E+03 energy without entropy= -0.676435875166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6635 2 -35.6635 3 -35.3246 4 -35.3246 5 -35.1515 6 -35.1515 7 -35.1515 8 -35.1515 9 -39.1704 10 -39.8940 11 -39.1412 12 -39.1412 13 -39.0723 14 -39.0723 15 -39.0723 16 -39.0723 17 -95.1020 18 -95.1020 19 -95.1020 20 -95.1020 21 -94.9042 22 -94.9042 23 -94.9042 24 -94.9042 25 -93.9210 26 -93.9210 27 -93.7171 28 -93.7171 29 -93.3069 30 -93.3069 31 -93.3069 32 -93.3069 33 -74.4553 34 -74.4553 35 -74.4553 36 -74.4553 37 -74.5525 38 -74.5525 39 -74.5525 40 -74.5525 41 -74.6082 42 -74.6082 43 -74.6082 44 -74.6082 45 -74.7688 46 -74.7688 47 -74.7688 48 -74.7688 49 -74.6125 50 -74.6125 51 -74.6125 52 -74.6125 53 -74.5312 54 -74.5312 55 -74.5312 56 -74.5312 57 -74.6697 58 -74.6697 59 -74.6697 60 -74.6697 61 -74.2141 62 -74.2141 63 -74.2141 64 -74.2141 65 -75.7624 66 -75.7624 67 -74.8902 68 -74.8902 69 -75.2474 70 -75.2474 71 -75.2474 72 -75.2474 73 -74.9193 74 -74.9193 75 -74.9193 76 -74.9193 77 -75.1705 78 -75.1705 79 -75.1705 80 -75.1705 81 -75.0947 82 -75.0947 83 -75.0947 84 -75.0947 85 -75.0448 86 -75.0448 87 -39.0482 88 -39.0482 89 -39.4114 90 -39.4114 91 -37.9863 92 -37.9863 93 -38.9915 94 -38.9915 95 -38.3266 96 -38.3265 97 -38.3266 98 -38.3265 99 -38.8892 100 -38.8892 101 -38.8892 102 -38.8892 103 -38.3313 104 -38.3312 105 -38.3313 106 -38.3312 107 -38.5694 108 -38.5694 109 -38.5694 110 -38.5694 111 -38.8575 112 -38.8575 113 -38.8575 114 -38.8575 115 -38.8588 116 -38.8588 117 -38.8588 118 -38.8588 119 -38.6426 120 -38.6427 121 -38.6426 122 -38.6427 123 -38.3517 124 -38.3517 125 -38.3517 126 -38.3517 127 -38.5524 128 -38.5524 129 -38.6967 130 -38.6967 E-fermi : -0.2013 XC(G=0): -8.4880 alpha+bet : -7.6328 Fermi energy: -0.2012606140 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3774 2.00000 2 -28.3774 2.00000 3 -28.0513 2.00000 4 -28.0513 2.00000 5 -27.8773 2.00000 6 -27.8772 2.00000 7 -27.8694 2.00000 8 -27.8693 2.00000 9 -23.5191 2.00000 10 -23.5109 2.00000 11 -23.4593 2.00000 12 -23.4570 2.00000 13 -23.3000 2.00000 14 -23.2921 2.00000 15 -23.2385 2.00000 16 -23.2323 2.00000 17 -20.4849 2.00000 18 -20.4749 2.00000 19 -19.9499 2.00000 20 -19.9364 2.00000 21 -19.9291 2.00000 22 -19.9238 2.00000 23 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-0.013140 15.52755 2.69438 9.21821 -0.004237 0.002220 0.013140 25.46500 5.39832 9.08033 -0.004237 -0.002220 0.013140 13.33394 5.39832 -0.02226 0.004237 -0.002220 -0.013140 0.81199 0.00000 2.28300 -0.018889 0.000000 0.017378 18.11205 0.00000 7.05084 0.018889 0.000000 -0.017378 9.93825 0.00000 6.65088 -0.016340 0.000000 -0.000565 8.98579 0.00000 2.68296 0.016340 0.000000 0.000565 3.60408 2.74878 6.11665 -0.000064 0.005056 -0.010520 15.31996 2.74878 3.21719 0.000064 0.005056 0.010520 25.25741 5.34392 3.07930 0.000064 -0.005056 0.010520 13.54153 5.34392 5.97876 -0.000064 -0.005056 -0.010520 20.38195 5.87713 1.43682 -0.001590 0.009951 -0.010280 18.41699 5.87713 7.62125 0.001590 0.009951 0.010280 8.47954 2.21557 7.75914 0.001590 -0.009951 0.010280 10.44450 2.21557 1.57470 -0.001590 -0.009951 -0.010280 19.63006 2.19741 6.13700 0.007757 0.007974 -0.003194 19.16888 2.19741 2.92107 -0.007757 0.007974 0.003194 9.23143 5.89528 3.05895 -0.007757 -0.007974 0.003194 9.69261 5.89528 6.27489 0.007757 -0.007974 -0.003194 3.59101 3.00501 3.20532 -0.000740 0.015410 -0.013163 15.33303 3.00501 6.12851 0.000740 0.015410 0.013163 25.27049 5.08769 5.99063 0.000740 -0.015410 0.013163 13.52846 5.08769 3.06744 -0.000740 -0.015410 -0.013163 12.17481 0.00000 7.97181 -0.009891 0.000000 -0.004013 6.74923 0.00000 1.36203 0.009891 0.000000 0.004013 1.78446 0.00000 2.08558 0.013315 0.000000 -0.020752 17.13958 0.00000 7.24826 -0.013315 0.000000 0.020752 0.82949 0.00000 3.26783 0.000711 0.000000 0.009473 18.09455 0.00000 6.06600 -0.000711 0.000000 -0.009473 10.84505 0.00000 7.07660 0.017171 0.000000 -0.025543 8.07899 0.00000 2.25724 -0.017171 0.000000 0.025543 9.33041 0.00000 7.40902 -0.016614 0.000000 0.020804 9.59363 0.00000 1.92482 0.016614 0.000000 -0.020804 4.20592 2.40297 6.84657 -0.006974 0.000823 0.003693 14.71812 2.40297 2.48727 0.006974 0.000823 -0.003693 24.65557 5.68973 2.34938 0.006974 -0.000823 -0.003693 14.14337 5.68973 6.70868 -0.006974 -0.000823 0.003693 3.02462 2.00071 5.84132 -0.005600 -0.008964 0.004244 15.89942 2.00071 3.49252 0.005600 -0.008964 -0.004244 25.83687 6.09199 3.35463 0.005600 0.008964 -0.004244 12.96207 6.09199 5.70343 -0.005600 0.008964 0.004244 21.27367 5.84047 1.01137 0.006811 0.008722 0.012216 17.52527 5.84047 8.04669 -0.006811 0.008722 -0.012216 7.58782 2.25223 8.18458 -0.006811 -0.008722 -0.012216 11.33622 2.25223 1.14926 0.006811 -0.008722 0.012216 20.56137 6.32139 2.30015 -0.012247 0.005475 0.000421 18.23757 6.32139 6.75792 0.012247 0.005475 -0.000421 8.30012 1.77131 6.89581 0.012247 -0.005475 -0.000421 10.62392 1.77131 2.43803 -0.012247 -0.005475 0.000421 20.40620 1.82274 5.67375 -0.008362 0.000820 0.013792 18.39274 1.82274 3.38432 0.008362 0.000820 -0.013792 8.45529 6.26996 3.52220 0.008362 -0.000820 -0.013792 10.46875 6.26996 5.81164 -0.008362 -0.000820 0.013792 19.28117 1.48752 6.71547 -0.019024 0.010364 -0.004012 19.51777 1.48752 2.34260 0.019024 0.010364 0.004012 9.58032 6.60518 2.48048 0.019024 -0.010364 0.004012 9.34372 6.60518 6.85336 -0.019024 -0.010364 -0.004012 3.70609 2.03099 3.08312 0.006063 -0.006935 0.009106 15.21795 2.03099 6.25072 -0.006063 -0.006935 -0.009106 25.15540 6.06171 6.11284 -0.006063 0.006935 -0.009106 13.64355 6.06171 2.94523 0.006063 0.006935 0.009106 22.62384 3.20838 2.44898 -0.006504 0.005008 0.003901 16.17511 3.20838 6.60909 0.006504 0.005008 -0.003901 6.23766 4.88431 6.74697 0.006504 -0.005008 -0.003901 12.68638 4.88431 2.58687 -0.006504 -0.005008 0.003901 13.12352 0.00000 7.68221 0.006386 0.000000 -0.007714 5.80052 0.00000 1.65163 -0.006386 0.000000 0.007714 12.15238 0.00000 8.95284 0.016127 0.000000 0.010312 6.77166 0.00000 0.38100 -0.016127 0.000000 -0.010312 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7691442357 eV energy without entropy= -688.7691442357 energy(sigma->0) = -688.76914424 d Force = 0.1201458E-02[ 0.651E-03, 0.175E-02] d Energy = 0.1255660E-02-0.542E-04 d Force = 0.2692894E+00[ 0.268E+00, 0.271E+00] d Ewald = 0.2006713E+01-0.174E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001256 1 .order -0.001261 -0.001855 -0.000666 (g-gl).g = 0.463E-02 g.g = 0.532E-02 gl.gl = 0.579E-02 g(Force) = 0.514E-02 g(Stress)= 0.177E-03 ortho = 0.843E-04 gamma = 0.80021 trial = 0.34461 opt step = 0.53768 (harmonic = 0.53768) maximal distance =0.00511079 next E = -688.769336 (d E = -0.00145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1343195E-02 (-0.1900047E-01) number of electron 560.0000022 magnetization augmentation part 35.1615391 magnetization free energy = -0.676434528255E+03 energy without entropy= -0.676434528255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3377341E-03 (-0.4502404E-03) number of electron 560.0000022 magnetization augmentation part 35.1654905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 1.0317 free energy = -0.676434865989E+03 energy without entropy= -0.676434865989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3389949E-04 (-0.1080309E-04) number of electron 560.0000022 magnetization augmentation part 35.1668443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 1.0724 1.8468 free energy = -0.676434832090E+03 energy without entropy= -0.676434832090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.6489900E-05 (-0.5057023E-05) number of electron 560.0000022 magnetization augmentation part 35.1668443 magnetization free energy = -0.676434825600E+03 energy without entropy= -0.676434825600E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6631 2 -35.6631 3 -35.3253 4 -35.3253 5 -35.1513 6 -35.1513 7 -35.1513 8 -35.1513 9 -39.1681 10 -39.8911 11 -39.1403 12 -39.1403 13 -39.0706 14 -39.0706 15 -39.0706 16 -39.0706 17 -95.1008 18 -95.1008 19 -95.1008 20 -95.1008 21 -94.9019 22 -94.9019 23 -94.9019 24 -94.9019 25 -93.9197 26 -93.9197 27 -93.7178 28 -93.7178 29 -93.3077 30 -93.3077 31 -93.3077 32 -93.3077 33 -74.4533 34 -74.4533 35 -74.4533 36 -74.4533 37 -74.5501 38 -74.5501 39 -74.5501 40 -74.5501 41 -74.6077 42 -74.6077 43 -74.6077 44 -74.6077 45 -74.7670 46 -74.7670 47 -74.7670 48 -74.7670 49 -74.6107 50 -74.6107 51 -74.6107 52 -74.6107 53 -74.5252 54 -74.5252 55 -74.5252 56 -74.5252 57 -74.6706 58 -74.6705 59 -74.6706 60 -74.6705 61 -74.2173 62 -74.2173 63 -74.2173 64 -74.2173 65 -75.7583 66 -75.7583 67 -74.8890 68 -74.8890 69 -75.2477 70 -75.2477 71 -75.2477 72 -75.2477 73 -74.9188 74 -74.9188 75 -74.9188 76 -74.9188 77 -75.1666 78 -75.1666 79 -75.1666 80 -75.1666 81 -75.0932 82 -75.0932 83 -75.0932 84 -75.0932 85 -75.0449 86 -75.0449 87 -39.0436 88 -39.0436 89 -39.3985 90 -39.3985 91 -37.9856 92 -37.9856 93 -38.9940 94 -38.9940 95 -38.3254 96 -38.3253 97 -38.3254 98 -38.3253 99 -38.8880 100 -38.8879 101 -38.8880 102 -38.8879 103 -38.3294 104 -38.3293 105 -38.3294 106 -38.3293 107 -38.5670 108 -38.5670 109 -38.5670 110 -38.5670 111 -38.8551 112 -38.8551 113 -38.8551 114 -38.8551 115 -38.8578 116 -38.8578 117 -38.8578 118 -38.8578 119 -38.6441 120 -38.6441 121 -38.6441 122 -38.6441 123 -38.3476 124 -38.3476 125 -38.3476 126 -38.3476 127 -38.5549 128 -38.5549 129 -38.6962 130 -38.6962 E-fermi : -0.1987 XC(G=0): -8.4886 alpha+bet : -7.6338 Fermi energy: -0.1987420758 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3772 2.00000 2 -28.3772 2.00000 3 -28.0521 2.00000 4 -28.0521 2.00000 5 -27.8772 2.00000 6 -27.8771 2.00000 7 -27.8693 2.00000 8 -27.8692 2.00000 9 -23.5196 2.00000 10 -23.5114 2.00000 11 -23.4599 2.00000 12 -23.4575 2.00000 13 -23.3014 2.00000 14 -23.2935 2.00000 15 -23.2399 2.00000 16 -23.2338 2.00000 17 -20.4779 2.00000 18 -20.4678 2.00000 19 -19.9498 2.00000 20 -19.9359 2.00000 21 -19.9291 2.00000 22 -19.9241 2.00000 23 -19.9003 2.00000 24 -19.8673 2.00000 25 -19.8488 2.00000 26 -19.8428 2.00000 27 -19.8227 2.00000 28 -19.8052 2.00000 29 -19.7683 2.00000 30 -19.7559 2.00000 31 -19.7144 2.00000 32 -19.7133 2.00000 33 -19.6964 2.00000 34 -19.6918 2.00000 35 -19.6862 2.00000 36 -19.6801 2.00000 37 -19.4095 2.00000 38 -19.3685 2.00000 39 -19.3274 2.00000 40 -19.3269 2.00000 41 -19.2974 2.00000 42 -19.2907 2.00000 43 -19.2808 2.00000 44 -19.2714 2.00000 45 -19.2690 2.00000 46 -19.2615 2.00000 47 -19.2028 2.00000 48 -19.1887 2.00000 49 -19.1868 2.00000 50 -19.1695 2.00000 51 -19.1304 2.00000 52 -19.1237 2.00000 53 -19.1066 2.00000 54 -19.0815 2.00000 55 -19.0593 2.00000 56 -19.0432 2.00000 57 -19.0270 2.00000 58 -19.0247 2.00000 59 -19.0059 2.00000 60 -18.9829 2.00000 61 -18.9535 2.00000 62 -18.9317 2.00000 63 -13.5590 2.00000 64 -13.5576 2.00000 65 -13.2311 2.00000 66 -13.2298 2.00000 67 -13.0435 2.00000 68 -13.0397 2.00000 69 -12.9119 2.00000 70 -12.9080 2.00000 71 -11.8982 2.00000 72 -11.8980 2.00000 73 -11.8634 2.00000 74 -11.8622 2.00000 75 -11.8478 2.00000 76 -11.8477 2.00000 77 -11.5880 2.00000 78 -11.5878 2.00000 79 -11.5412 2.00000 80 -11.5376 2.00000 81 -11.5368 2.00000 82 -11.5358 2.00000 83 -11.4604 2.00000 84 -11.4544 2.00000 85 -11.4121 2.00000 86 -11.4067 2.00000 87 -11.3801 2.00000 88 -11.3781 2.00000 89 -11.3603 2.00000 90 -11.3591 2.00000 91 -11.3579 2.00000 92 -11.3553 2.00000 93 -11.3370 2.00000 94 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-6.2718 2.00000 145 -6.1430 2.00000 146 -6.1173 2.00000 147 -5.9470 2.00000 148 -5.8990 2.00000 149 -5.5029 2.00000 150 -5.4595 2.00000 151 -5.4450 2.00000 152 -5.4174 2.00000 153 -5.3415 2.00000 154 -5.3377 2.00000 155 -5.0962 2.00000 156 -5.0160 2.00000 157 -5.0158 2.00000 158 -4.8603 2.00000 159 -4.8202 2.00000 160 -4.7752 2.00000 161 -4.7645 2.00000 162 -4.5993 2.00000 163 -4.5971 2.00000 164 -4.5472 2.00000 165 -4.4942 2.00000 166 -4.4708 2.00000 167 -4.3277 2.00000 168 -4.3097 2.00000 169 -3.9012 2.00000 170 -3.8206 2.00000 171 -3.7534 2.00000 172 -3.7269 2.00000 173 -3.6689 2.00000 174 -3.6390 2.00000 175 -3.5987 2.00000 176 -3.5966 2.00000 177 -3.5884 2.00000 178 -3.5539 2.00000 179 -3.5476 2.00000 180 -3.5372 2.00000 181 -3.5311 2.00000 182 -3.4658 2.00000 183 -3.4022 2.00000 184 -3.3824 2.00000 185 -3.3812 2.00000 186 -3.3662 2.00000 187 -3.3261 2.00000 188 -3.2660 2.00000 189 -3.2537 2.00000 190 -3.2085 2.00000 191 -3.1644 2.00000 192 -3.1409 2.00000 193 -3.1271 2.00000 194 -3.0907 2.00000 195 -3.0847 2.00000 196 -3.0464 2.00000 197 -3.0069 2.00000 198 -2.9819 2.00000 199 -2.9673 2.00000 200 -2.9499 2.00000 201 -2.9158 2.00000 202 -2.8163 2.00000 203 -2.7863 2.00000 204 -2.7790 2.00000 205 -2.7548 2.00000 206 -2.7251 2.00000 207 -2.7039 2.00000 208 -2.6652 2.00000 209 -2.5754 2.00000 210 -2.5397 2.00000 211 -2.4874 2.00000 212 -2.4524 2.00000 213 -2.4502 2.00000 214 -2.4072 2.00000 215 -2.3826 2.00000 216 -2.3324 2.00000 217 -2.2955 2.00000 218 -2.2159 2.00000 219 -2.1770 2.00000 220 -2.1108 2.00000 221 -2.0898 2.00000 222 -2.0692 2.00000 223 -2.0050 2.00000 224 -2.0020 2.00000 225 -1.9304 2.00000 226 -1.9279 2.00000 227 -1.9228 2.00000 228 -1.9003 2.00000 229 -1.7969 2.00000 230 -1.7493 2.00000 231 -1.7435 2.00000 232 -1.7279 2.00000 233 -1.7160 2.00000 234 -1.6581 2.00000 235 -1.6310 2.00000 236 -1.6239 2.00000 237 -1.5396 2.00000 238 -1.5324 2.00000 239 -1.5066 2.00000 240 -1.4959 2.00000 241 -1.4292 2.00000 242 -1.4246 2.00000 243 -1.4011 2.00000 244 -1.3913 2.00000 245 -1.3414 2.00000 246 -1.2902 2.00000 247 -1.2845 2.00000 248 -1.2783 2.00000 249 -1.2354 2.00000 250 -1.2334 2.00000 251 -1.2145 2.00000 252 -1.1774 2.00000 253 -1.1498 2.00000 254 -1.1269 2.00000 255 -1.1210 2.00000 256 -1.1079 2.00000 257 -1.1024 2.00000 258 -1.0903 2.00000 259 -1.0726 2.00000 260 -1.0691 2.00000 261 -1.0500 2.00000 262 -1.0415 2.00000 263 -1.0335 2.00000 264 -1.0078 2.00000 265 -1.0024 2.00000 266 -0.9639 2.00000 267 -0.9484 2.00000 268 -0.9450 2.00000 269 -0.9285 2.00000 270 -0.9226 2.00000 271 -0.8768 2.00000 272 -0.8711 2.00000 273 -0.8467 2.00000 274 -0.8435 2.00000 275 -0.7515 2.00000 276 -0.7323 2.00000 277 -0.7250 2.00000 278 -0.7173 2.00000 279 -0.5586 2.00000 280 -0.5405 2.00000 281 4.3311 0.00000 282 5.4586 0.00000 283 5.5669 0.00000 284 6.0736 0.00000 285 6.2009 0.00000 286 6.2422 0.00000 287 6.2506 0.00000 288 6.3724 0.00000 289 6.4792 0.00000 290 6.5242 0.00000 291 6.7594 0.00000 292 6.7681 0.00000 293 6.7870 0.00000 294 6.9043 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1742825E-02 (-0.7583943E-01) number of electron 560.0000023 magnetization augmentation part 35.1575190 magnetization free energy = -0.676433089265E+03 energy without entropy= -0.676433089265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1272803E-02 (-0.1771599E-02) number of electron 560.0000023 magnetization augmentation part 35.1637295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 0.9060 free energy = -0.676434362068E+03 energy without entropy= -0.676434362068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1192529E-03 (-0.3887615E-04) number of electron 560.0000023 magnetization augmentation part 35.1648063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 1.2619 1.2619 free energy = -0.676434242815E+03 energy without entropy= -0.676434242815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3163287E-04 (-0.2143450E-04) number of electron 560.0000023 magnetization augmentation part 35.1639524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.0179 1.0048 1.0048 free energy = -0.676434211182E+03 energy without entropy= -0.676434211182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3511472E-05 (-0.3569510E-05) number of electron 560.0000023 magnetization augmentation part 35.1639524 magnetization free energy = -0.676434214693E+03 energy without entropy= -0.676434214693E+03 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-0.005580 5.79887 0.00000 1.65148 -0.001584 -0.000000 0.005580 12.15117 0.00000 8.95258 0.020348 -0.000000 -0.002926 6.77176 0.00000 0.38136 -0.020348 -0.000000 0.002926 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7706268694 eV energy without entropy= -688.7706268694 energy(sigma->0) = -688.77062687 d Force = 0.1253638E-02[ 0.809E-03, 0.170E-02] d Energy = 0.1301315E-02-0.477E-04 d Force = 0.3244915E+01[ 0.325E+01, 0.324E+01] d Ewald = 0.4670185E+01-0.143E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001301 1 .order -0.001243 -0.001687 -0.000799 (g-gl).g = 0.499E-02 g.g = 0.468E-02 gl.gl = 0.532E-02 g(Force) = 0.463E-02 g(Stress)= 0.470E-04 ortho =-0.294E-03 gamma = 0.93791 trial = 0.38323 opt step = 0.59707 (harmonic = 0.72793) maximal distance =0.00461854 next E = -688.770860 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1122649E-02 (-0.2358552E-01) number of electron 560.0000024 magnetization augmentation part 35.1588102 magnetization free energy = -0.676433088533E+03 energy without entropy= -0.676433088533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4025024E-03 (-0.5529211E-03) number of electron 560.0000024 magnetization augmentation part 35.1622970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 0.9150 free energy = -0.676433491036E+03 energy without entropy= -0.676433491036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3625753E-04 (-0.1169227E-04) number of electron 560.0000024 magnetization augmentation part 35.1629353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.2585 1.2909 free energy = -0.676433454778E+03 energy without entropy= -0.676433454778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8666582E-05 (-0.6548170E-05) number of electron 560.0000024 magnetization augmentation part 35.1629353 magnetization free energy = -0.676433446111E+03 energy without entropy= -0.676433446111E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6624 2 -35.6624 3 -35.3228 4 -35.3228 5 -35.1454 6 -35.1454 7 -35.1454 8 -35.1454 9 -39.1619 10 -39.8881 11 -39.1332 12 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8.1175 0.00000 324 8.1371 0.00000 325 8.1465 0.00000 326 8.2335 0.00000 327 8.2617 0.00000 328 8.2839 0.00000 329 8.3187 0.00000 330 8.3540 0.00000 331 8.3793 0.00000 332 8.3869 0.00000 333 8.4158 0.00000 334 8.4306 0.00000 335 8.5039 0.00000 336 8.5400 0.00000 337 8.5473 0.00000 338 8.5556 0.00000 339 8.5676 0.00000 340 8.5760 0.00000 341 8.6157 0.00000 342 8.6431 0.00000 343 8.6549 0.00000 344 8.6617 0.00000 345 8.7488 0.00000 346 8.8061 0.00000 347 8.8488 0.00000 348 8.8695 0.00000 349 8.8825 0.00000 350 8.9294 0.00000 351 8.9516 0.00000 352 8.9784 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3765 2.00000 2 -28.3765 2.00000 3 -28.0496 2.00000 4 -28.0496 2.00000 5 -27.8715 2.00000 6 -27.8715 2.00000 7 -27.8635 2.00000 8 -27.8635 2.00000 9 -23.5169 2.00000 10 -23.5102 2.00000 11 -23.4587 2.00000 12 -23.4546 2.00000 13 -23.2992 2.00000 14 -23.2903 2.00000 15 -23.2362 2.00000 16 -23.2309 2.00000 17 -20.4679 2.00000 18 -20.4577 2.00000 19 -19.9422 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7709247174 eV energy without entropy= -688.7709247174 energy(sigma->0) = -688.77092472 d Force = 0.2732838E-03[ 0.950E-04, 0.452E-03] d Energy = 0.2978480E-03-0.246E-04 d Force = 0.1812292E+01[ 0.181E+01, 0.181E+01] d Ewald = 0.2607782E+01-0.795E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1226948E-02 (-0.4107064E-01) number of electron 560.0000026 magnetization augmentation part 35.1587529 magnetization free energy = -0.676432227830E+03 energy without entropy= -0.676432227830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7842651E-03 (-0.1010757E-02) number of electron 560.0000026 magnetization augmentation part 35.1630594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 0.9910 free energy = -0.676433012095E+03 energy without entropy= -0.676433012095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8595880E-04 (-0.2212508E-04) number of electron 560.0000026 magnetization augmentation part 35.1632344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 1.0802 1.8926 free energy = -0.676432926136E+03 energy without entropy= -0.676432926136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1664089E-04 (-0.1411200E-04) number of electron 560.0000026 magnetization augmentation part 35.1623300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.2844 1.0093 1.0093 free energy = -0.676432909495E+03 energy without entropy= -0.676432909495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.2667024E-05 (-0.2348088E-05) number of electron 560.0000026 magnetization augmentation part 35.1623300 magnetization free energy = -0.676432912162E+03 energy without entropy= -0.676432912162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6619 2 -35.6619 3 -35.3231 4 -35.3231 5 -35.1439 6 -35.1439 7 -35.1439 8 -35.1439 9 -39.1598 10 -39.8873 11 -39.1329 12 -39.1329 13 -39.0705 14 -39.0705 15 -39.0705 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Rev 1 Edisp (eV) -12.33894 E6 (eV) : -5.7284 E8 (eV) : -6.6105 % E8 : 53.57 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1119.30757 1119.30757 1119.30757 Ewald -5232.80416 -7977.38862 -7380.49491 -0.00000 0.00000 359.43549 Hartree 5902.37823 4055.08922 4386.56517 0.00001 -0.00005 332.34436 E(xc) -2507.17581 -2511.99056 -2509.73263 0.00013 0.00002 0.71389 Local -8898.16801 -4495.40437 -5305.14946 0.00118 0.00004 -708.05768 n-local -686.24969 -694.91192 -690.21126 0.00306 -0.00072 -2.78848 augment 157.16963 168.49654 160.39875 -0.00129 0.00014 2.23882 Kinetic 10155.04845 10346.59631 10228.21255 0.06654 0.00276 16.55405 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.42532 -9.78174 -8.94791 0.00000 -0.00000 -0.24490 ------------------------------------------------------------------------------------- Total 0.08091 0.01243 -0.05214 0.00000 0.00000 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9.33976 0.004244 -0.020673 0.025534 3.95382 0.00000 2.46217 -0.015060 0.000000 0.007776 14.96843 0.00000 6.87180 0.015060 0.000000 -0.007776 1.98954 0.00000 5.54698 -0.006644 0.000000 -0.004329 16.93271 0.00000 3.78699 0.006644 0.000000 0.004329 23.40587 6.30423 0.98930 0.002338 -0.005547 0.008732 15.38984 6.30423 8.06803 -0.002338 -0.005547 -0.008732 5.45312 1.78395 8.20635 -0.002338 0.005547 -0.008732 13.46914 1.78395 1.12761 0.002338 0.005547 0.008732 20.35989 3.80137 8.55103 -0.007238 -0.013629 0.014488 18.43582 3.80137 0.50630 0.007238 -0.013629 -0.014488 8.49909 4.28681 0.64462 0.007238 0.013629 -0.014488 10.42317 4.28681 8.68935 -0.007238 0.013629 0.014488 20.91196 4.24774 3.75286 -0.005663 -0.007359 -0.004816 17.88375 4.24774 5.30447 0.005663 -0.007359 0.004816 7.94702 3.84044 5.44279 0.005663 0.007359 0.004816 10.97523 3.84044 3.89117 -0.005663 0.007359 -0.004816 20.73592 5.09182 6.02284 0.004392 0.014769 -0.012146 18.05979 5.09182 3.03449 -0.004392 0.014769 0.012146 8.12306 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6.60011 6.85426 -0.012563 -0.017804 -0.016317 3.70522 2.03230 3.08361 0.006467 0.003444 0.009059 15.21703 2.03230 6.25036 -0.006467 0.003444 -0.009059 25.15376 6.05588 6.11204 -0.006467 -0.003444 -0.009059 13.64195 6.05588 2.94529 0.006467 -0.003444 0.009059 22.62436 3.21029 2.44459 -0.014200 0.007786 0.000706 16.17134 3.21029 6.61274 0.014200 0.007786 -0.000706 6.23462 4.87789 6.75105 0.014200 -0.007786 -0.000706 12.68764 4.87789 2.58291 -0.014200 -0.007786 0.000706 13.12456 0.00000 7.68248 -0.010779 0.000000 -0.001837 5.79770 0.00000 1.65149 0.010779 0.000000 0.001837 12.15094 0.00000 8.95225 0.020614 0.000000 0.003617 6.77131 0.00000 0.38171 -0.020614 0.000000 -0.003617 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7718504711 eV energy without entropy= -688.7718504711 energy(sigma->0) = -688.77185047 d Force = 0.8919692E-03[ 0.287E-03, 0.150E-02] d Energy = 0.9257536E-03-0.338E-04 d Force = 0.2641207E+01[ 0.264E+01, 0.264E+01] d Ewald = 0.3530975E+01-0.890E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000926 1 .order -0.000887 -0.001496 -0.000279 (g-gl).g = 0.247E-02 g.g = 0.328E-02 gl.gl = 0.468E-02 g(Force) = 0.328E-02 g(Stress)= 0.183E-05 ortho = 0.434E-03 gamma = 0.52767 trial = 0.42599 opt step = 0.52345 (harmonic = 0.52345) maximal distance =0.00276007 next E = -688.771844 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3414542E-03 (-0.2154083E-02) number of electron 560.0000026 magnetization augmentation part 35.1615219 magnetization free energy = -0.676432568041E+03 energy without entropy= -0.676432568041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4387971E-04 (-0.5461426E-04) number of electron 560.0000026 magnetization augmentation part 35.1624758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 1.0201 free energy = -0.676432611921E+03 energy without entropy= -0.676432611921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4357149E-05 (-0.9307662E-06) number of electron 560.0000026 magnetization augmentation part 35.1624758 magnetization free energy = -0.676432607564E+03 energy without entropy= -0.676432607564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6615 2 -35.6615 3 -35.3228 4 -35.3228 5 -35.1433 6 -35.1433 7 -35.1433 8 -35.1433 9 -39.1592 10 -39.8871 11 -39.1329 12 -39.1329 13 -39.0699 14 -39.0699 15 -39.0699 16 -39.0699 17 -95.1026 18 -95.1026 19 -95.1026 20 -95.1026 21 -94.9000 22 -94.9000 23 -94.9000 24 -94.9000 25 -93.9176 26 -93.9176 27 -93.7185 28 -93.7185 29 -93.3037 30 -93.3037 31 -93.3037 32 -93.3037 33 -74.4415 34 -74.4415 35 -74.4415 36 -74.4415 37 -74.5501 38 -74.5501 39 -74.5501 40 -74.5501 41 -74.6092 42 -74.6092 43 -74.6092 44 -74.6092 45 -74.7709 46 -74.7709 47 -74.7709 48 -74.7709 49 -74.6133 50 -74.6133 51 -74.6133 52 -74.6133 53 -74.5368 54 -74.5368 55 -74.5368 56 -74.5368 57 -74.6696 58 -74.6696 59 -74.6696 60 -74.6696 61 -74.2043 62 -74.2043 63 -74.2043 64 -74.2043 65 -75.7575 66 -75.7575 67 -74.8818 68 -74.8818 69 -75.2488 70 -75.2488 71 -75.2488 72 -75.2488 73 -74.9189 74 -74.9189 75 -74.9189 76 -74.9189 77 -75.1561 78 -75.1561 79 -75.1561 80 -75.1561 81 -75.0888 82 -75.0888 83 -75.0888 84 -75.0888 85 -75.0441 86 -75.0441 87 -39.0381 88 -39.0381 89 -39.4075 90 -39.4075 91 -37.9786 92 -37.9786 93 -38.9762 94 -38.9762 95 -38.3305 96 -38.3304 97 -38.3305 98 -38.3304 99 -38.8944 100 -38.8944 101 -38.8944 102 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free energy TOTEN = -688.7718796377 eV energy without entropy= -688.7718796377 energy(sigma->0) = -688.77187964 d Force = 0.3539429E-04[ 0.522E-05, 0.656E-04] d Energy = 0.2916667E-04 0.623E-05 d Force = 0.6036578E+00[ 0.604E+00, 0.604E+00] d Ewald = 0.8072285E+00-0.204E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9509757E-03 (-0.3234150E-01) number of electron 560.0000027 magnetization augmentation part 35.1588281 magnetization free energy = -0.676431660945E+03 energy without entropy= -0.676431660945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5994402E-03 (-0.7571991E-03) number of electron 560.0000027 magnetization augmentation part 35.1630186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 0.9296 free energy = -0.676432260385E+03 energy without entropy= -0.676432260385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4995010E-04 (-0.1474396E-04) number of electron 560.0000027 magnetization augmentation part 35.1635731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 1.1066 1.6961 free energy = -0.676432210435E+03 energy without entropy= -0.676432210435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1288292E-04 (-0.1010296E-04) number of electron 560.0000027 magnetization augmentation part 35.1630444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 2.1404 0.9843 0.9843 free energy = -0.676432197552E+03 energy without entropy= -0.676432197552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1658809E-05 (-0.1480039E-05) number of electron 560.0000027 magnetization augmentation part 35.1630444 magnetization free energy = -0.676432199211E+03 energy without entropy= -0.676432199211E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6613 2 -35.6613 3 -35.3217 4 -35.3217 5 -35.1435 6 -35.1435 7 -35.1435 8 -35.1435 9 -39.1578 10 -39.8841 11 -39.1331 12 -39.1331 13 -39.0693 14 -39.0693 15 -39.0693 16 -39.0693 17 -95.1030 18 -95.1030 19 -95.1030 20 -95.1030 21 -94.9003 22 -94.9003 23 -94.9003 24 -94.9003 25 -93.9140 26 -93.9140 27 -93.7195 28 -93.7195 29 -93.3031 30 -93.3031 31 -93.3031 32 -93.3031 33 -74.4464 34 -74.4464 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0.00000 5.54643 -0.008228 0.000000 -0.003283 16.93480 0.00000 3.78814 0.008228 0.000000 0.003283 23.40675 6.30271 0.99035 0.001828 -0.004611 0.006995 15.38894 6.30271 8.06813 -0.001828 -0.004611 -0.006995 5.45228 1.78430 8.20618 -0.001828 0.004611 -0.006995 13.47010 1.78430 1.12840 0.001828 0.004611 0.006995 20.35904 3.80152 8.55221 -0.005083 -0.013055 0.015938 18.43665 3.80152 0.50627 0.005083 -0.013055 -0.015938 8.50000 4.28549 0.64432 0.005083 0.013055 -0.015938 10.42238 4.28549 8.69026 -0.005083 0.013055 0.015938 20.91161 4.24734 3.75411 -0.003950 -0.002172 -0.003140 17.88408 4.24734 5.30437 0.003950 -0.002172 0.003140 7.94742 3.83967 5.44242 0.003950 0.002172 0.003140 10.97496 3.83967 3.89216 -0.003950 0.002172 -0.003140 20.73583 5.09190 6.02355 0.006363 0.015326 -0.001232 18.05986 5.09190 3.03492 -0.006363 0.015326 0.001232 8.12320 2.99511 3.17297 -0.006363 -0.015326 0.001232 10.79918 2.99511 6.16160 0.006363 -0.015326 -0.001232 20.86310 6.65302 4.13103 0.006365 -0.001082 0.010304 17.93259 6.65302 4.92745 -0.006365 -0.001082 -0.010304 7.99594 1.43399 5.06550 -0.006365 0.001082 -0.010304 10.92644 1.43399 4.26908 0.006365 0.001082 0.010304 20.33003 1.39781 9.01742 0.009671 0.023899 0.010963 18.46566 1.39781 0.04105 -0.009671 0.023899 -0.010963 8.52901 6.68919 0.17910 -0.009671 -0.023899 -0.010963 10.39337 6.68919 9.15547 0.009671 -0.023899 0.010963 21.29415 3.01877 1.23956 0.006600 -0.005499 -0.025988 17.50154 3.01877 7.81892 -0.006600 -0.005499 0.025988 7.56489 5.06824 7.95697 -0.006600 0.005499 0.025988 11.35749 5.06824 1.37761 0.006600 0.005499 -0.025988 22.79867 5.39309 4.78376 -0.012531 0.006371 -0.000735 15.99702 5.39309 4.27472 0.012531 0.006371 0.000735 6.06037 2.69392 4.41277 0.012531 -0.006371 0.000735 12.86201 2.69392 4.92181 -0.012531 -0.006371 -0.000735 3.39440 2.69491 0.11160 0.002676 -0.011553 0.005582 15.52798 2.69491 9.22297 -0.002676 -0.011553 -0.005582 25.46463 5.39209 9.08492 -0.002676 0.011553 -0.005582 13.33106 5.39209 -0.02645 0.002676 0.011553 0.005582 0.80955 0.00000 2.29288 -0.043049 0.000000 -0.020084 18.11283 0.00000 7.04169 0.043049 0.000000 0.020084 9.93812 0.00000 6.65278 -0.008566 0.000000 -0.008042 8.98426 0.00000 2.68180 0.008566 0.000000 0.008042 3.60114 2.74380 6.11224 -0.004634 0.016398 -0.010856 15.32124 2.74380 3.22233 0.004634 0.016398 0.010856 25.25790 5.34320 3.08428 0.004634 -0.016398 0.010856 13.53779 5.34320 5.97419 -0.004634 -0.016398 -0.010856 20.38297 5.87886 1.43376 -0.012437 -0.009981 -0.003052 18.41272 5.87886 7.62471 0.012437 -0.009981 0.003052 8.47606 2.20815 7.76276 0.012437 0.009981 0.003052 10.44632 2.20815 1.57181 -0.012437 0.009981 -0.003052 19.62811 2.19891 6.14227 0.011680 -0.006408 -0.006140 19.16758 2.19891 2.91621 -0.011680 -0.006408 0.006140 9.23093 5.88810 3.05426 -0.011680 0.006408 0.006140 9.69145 5.88810 6.28032 0.011680 0.006408 -0.006140 3.59325 3.00779 3.20116 0.009408 0.010407 -0.002311 15.32913 3.00779 6.13341 -0.009408 0.010407 0.002311 25.26579 5.07922 5.99536 -0.009408 -0.010407 0.002311 13.52990 5.07922 3.06311 0.009408 -0.010407 -0.002311 12.17591 0.00000 7.97135 0.001100 0.000000 -0.001802 6.74647 0.00000 1.36323 -0.001100 0.000000 0.001802 1.78121 0.00000 2.09269 0.022545 0.000000 -0.002686 17.14117 0.00000 7.24188 -0.022545 0.000000 0.002686 0.82588 0.00000 3.27752 0.022250 0.000000 0.023151 18.09650 0.00000 6.05705 -0.022250 0.000000 -0.023151 10.84763 0.00000 7.07306 -0.005135 0.000000 -0.013827 8.07475 0.00000 2.26152 0.005135 0.000000 0.013827 9.33351 0.00000 7.41385 -0.002232 0.000000 0.012881 9.58887 0.00000 1.92072 0.002232 0.000000 -0.012881 4.19986 2.39797 6.84388 0.007304 0.000427 0.017762 14.72252 2.39797 2.49070 -0.007304 0.000427 -0.017762 24.65918 5.68903 2.35265 -0.007304 -0.000427 -0.017762 14.13651 5.68903 6.70583 0.007304 -0.000427 0.017762 3.01736 1.99845 5.84037 -0.015393 -0.021597 -0.007494 15.90502 1.99845 3.49421 0.015393 -0.021597 0.007494 25.84167 6.08855 3.35616 0.015393 0.021597 0.007494 12.95402 6.08855 5.70232 -0.015393 0.021597 -0.007494 21.27604 5.83926 1.01176 0.012941 0.008379 0.004678 17.51965 5.83926 8.04672 -0.012941 0.008379 -0.004678 7.58299 2.24775 8.18477 -0.012941 -0.008379 -0.004678 11.33939 2.24775 1.14981 0.012941 -0.008379 0.004678 20.56082 6.32277 2.29713 -0.008359 0.012486 0.012684 18.23487 6.32277 6.76135 0.008359 0.012486 -0.012684 8.29822 1.76424 6.89940 0.008359 -0.012486 -0.012684 10.62416 1.76424 2.43518 -0.008359 -0.012486 0.012684 20.40261 1.82019 5.67934 -0.013182 0.001513 0.016139 18.39308 1.82019 3.37914 0.013182 0.001513 -0.016139 8.45643 6.26682 3.51719 0.013182 -0.001513 -0.016139 10.46595 6.26682 5.81739 -0.013182 -0.001513 0.016139 19.27104 1.48873 6.71617 -0.015701 0.017316 -0.014276 19.52465 1.48873 2.34231 0.015701 0.017316 0.014276 9.58800 6.59828 2.48036 0.015701 -0.017316 0.014276 9.33439 6.59828 6.85422 -0.015701 -0.017316 -0.014276 3.70548 2.03271 3.08425 0.002896 -0.003137 0.004283 15.21690 2.03271 6.25033 -0.002896 -0.003137 -0.004283 25.15356 6.05430 6.11228 -0.002896 0.003137 -0.004283 13.64213 6.05430 2.94620 0.002896 0.003137 0.004283 22.62443 3.21107 2.44444 -0.009925 0.001568 0.001049 16.17127 3.21107 6.61403 0.009925 0.001568 -0.001049 6.23461 4.87593 6.75208 0.009925 -0.001568 -0.001049 12.68777 4.87593 2.58249 -0.009925 -0.001568 0.001049 13.12494 0.00000 7.68281 0.005477 0.000000 -0.007068 5.79744 0.00000 1.65177 -0.005477 0.000000 0.007068 12.15194 0.00000 8.95244 0.018816 0.000000 0.004503 6.77044 0.00000 0.38213 -0.018816 0.000000 -0.004503 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7726779970 eV energy without entropy= -688.7726779970 energy(sigma->0) = -688.77267800 d Force = 0.7879716E-03[ 0.523E-03, 0.105E-02] d Energy = 0.7983593E-03-0.104E-04 d Force = 0.1514940E+01[ 0.152E+01, 0.151E+01] d Ewald = 0.2443593E+01-0.929E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000798 1 .order -0.000800 -0.001072 -0.000529 (g-gl).g = 0.290E-02 g.g = 0.236E-02 gl.gl = 0.328E-02 g(Force) = 0.232E-02 g(Stress)= 0.470E-04 ortho = 0.484E-04 gamma = 0.88276 trial = 0.44549 opt step = 0.87901 (harmonic = 0.87901) maximal distance =0.00357963 next E = -688.772937 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1428098E-02 (-0.3078259E-01) number of electron 560.0000028 magnetization augmentation part 35.1596609 magnetization free energy = -0.676430769454E+03 energy without entropy= -0.676430769454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5871116E-03 (-0.7331707E-03) number of electron 560.0000028 magnetization augmentation part 35.1636356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.676431356566E+03 energy without entropy= -0.676431356566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4842178E-04 (-0.1343073E-04) number of electron 560.0000028 magnetization augmentation part 35.1640920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 1.1004 1.7079 free energy = -0.676431308144E+03 energy without entropy= -0.676431308144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1220035E-04 (-0.9701747E-05) number of electron 560.0000028 magnetization augmentation part 35.1635451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.1493 0.9899 0.9899 free energy = -0.676431295944E+03 energy without entropy= -0.676431295944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1681088E-05 (-0.1409587E-05) number of electron 560.0000028 magnetization augmentation part 35.1635451 magnetization free energy = -0.676431297625E+03 energy without entropy= -0.676431297625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6608 2 -35.6608 3 -35.3200 4 -35.3200 5 -35.1435 6 -35.1435 7 -35.1435 8 -35.1435 9 -39.1567 10 -39.8808 11 -39.1332 12 -39.1332 13 -39.0689 14 -39.0689 15 -39.0689 16 -39.0689 17 -95.1033 18 -95.1033 19 -95.1033 20 -95.1033 21 -94.8999 22 -94.8999 23 -94.8999 24 -94.8999 25 -93.9100 26 -93.9100 27 -93.7205 28 -93.7205 29 -93.3022 30 -93.3022 31 -93.3022 32 -93.3022 33 -74.4510 34 -74.4510 35 -74.4510 36 -74.4510 37 -74.5424 38 -74.5424 39 -74.5424 40 -74.5424 41 -74.6155 42 -74.6155 43 -74.6155 44 -74.6155 45 -74.7715 46 -74.7715 47 -74.7715 48 -74.7715 49 -74.6076 50 -74.6076 51 -74.6076 52 -74.6076 53 -74.5292 54 -74.5292 55 -74.5292 56 -74.5292 57 -74.6728 58 -74.6728 59 -74.6728 60 -74.6728 61 -74.2017 62 -74.2017 63 -74.2017 64 -74.2017 65 -75.7552 66 -75.7552 67 -74.8815 68 -74.8815 69 -75.2506 70 -75.2506 71 -75.2506 72 -75.2506 73 -74.9159 74 -74.9159 75 -74.9159 76 -74.9159 77 -75.1554 78 -75.1554 79 -75.1554 80 -75.1554 81 -75.0825 82 -75.0825 83 -75.0825 84 -75.0825 85 -75.0459 86 -75.0459 87 -39.0480 88 -39.0480 89 -39.3985 90 -39.3985 91 -37.9825 92 -37.9825 93 -38.9813 94 -38.9813 95 -38.3398 96 -38.3397 97 -38.3398 98 -38.3397 99 -38.8984 100 -38.8984 101 -38.8984 102 -38.8984 103 -38.3285 104 -38.3284 105 -38.3285 106 -38.3284 107 -38.5745 108 -38.5745 109 -38.5745 110 -38.5745 111 -38.8450 112 -38.8449 113 -38.8450 114 -38.8449 115 -38.8353 116 -38.8352 117 -38.8353 118 -38.8352 119 -38.6340 120 -38.6340 121 -38.6340 122 -38.6340 123 -38.3346 124 -38.3346 125 -38.3346 126 -38.3346 127 -38.5572 128 -38.5572 129 -38.6962 130 -38.6962 E-fermi : -0.2000 XC(G=0): -8.4920 alpha+bet : -7.6388 Fermi energy: -0.2000368545 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3750 2.00000 2 -28.3750 2.00000 3 -28.0469 2.00000 4 -28.0469 2.00000 5 -27.8697 2.00000 6 -27.8696 2.00000 7 -27.8617 2.00000 8 -27.8616 2.00000 9 -23.5189 2.00000 10 -23.5105 2.00000 11 -23.4590 2.00000 12 -23.4565 2.00000 13 -23.2831 2.00000 14 -23.2751 2.00000 15 -23.2210 2.00000 16 -23.2148 2.00000 17 -20.4806 2.00000 18 -20.4709 2.00000 19 -19.9503 2.00000 20 -19.9394 2.00000 21 -19.9282 2.00000 22 -19.9203 2.00000 23 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9.33279 6.59675 6.85417 -0.019774 -0.013847 -0.010293 3.70573 2.03305 3.08480 -0.000036 -0.009628 0.000127 15.21687 2.03305 6.25037 0.000036 -0.009628 -0.000127 25.15349 6.05303 6.11261 0.000036 0.009628 -0.000127 13.64236 6.05303 2.94703 -0.000036 0.009628 0.000127 22.62448 3.21171 2.44449 -0.003247 -0.004454 0.002869 16.17137 3.21171 6.61515 0.003247 -0.004454 -0.002869 6.23474 4.87437 6.75292 0.003247 0.004454 -0.002869 12.68786 4.87437 2.58225 -0.003247 0.004454 0.002869 13.12529 0.00000 7.68314 0.022727 0.000000 -0.012623 5.79731 0.00000 1.65203 -0.022727 0.000000 0.012623 12.15291 0.00000 8.95269 0.017304 0.000000 0.002821 6.76969 0.00000 0.38248 -0.017304 0.000000 -0.002821 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7729485699 eV energy without entropy= -688.7729485699 energy(sigma->0) = -688.77294857 d Force = 0.2676748E-03[ 0.266E-04, 0.509E-03] d Energy = 0.2705728E-03-0.290E-05 d Force = 0.1476545E+01[ 0.148E+01, 0.148E+01] d Ewald = 0.2380247E+01-0.904E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1705155E-03 (-0.1737147E-01) number of electron 560.0000029 magnetization augmentation part 35.1607731 magnetization free energy = -0.676431125428E+03 energy without entropy= -0.676431125428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3348110E-03 (-0.4010245E-03) number of electron 560.0000029 magnetization augmentation part 35.1624238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 0.9206 free energy = -0.676431460239E+03 energy without entropy= -0.676431460239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2700433E-04 (-0.8125278E-05) number of electron 560.0000029 magnetization augmentation part 35.1630806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 1.0730 1.7080 free energy = -0.676431433235E+03 energy without entropy= -0.676431433235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5972812E-05 (-0.4417873E-05) number of electron 560.0000029 magnetization augmentation part 35.1630806 magnetization free energy = -0.676431427262E+03 energy without entropy= -0.676431427262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6605 2 -35.6605 3 -35.3196 4 -35.3196 5 -35.1426 6 -35.1426 7 -35.1426 8 -35.1426 9 -39.1553 10 -39.8824 11 -39.1320 12 -39.1320 13 -39.0690 14 -39.0690 15 -39.0690 16 -39.0690 17 -95.1029 18 -95.1029 19 -95.1029 20 -95.1029 21 -94.8979 22 -94.8979 23 -94.8979 24 -94.8979 25 -93.9102 26 -93.9102 27 -93.7222 28 -93.7222 29 -93.3030 30 -93.3030 31 -93.3030 32 -93.3030 33 -74.4486 34 -74.4486 35 -74.4486 36 -74.4486 37 -74.5443 38 -74.5443 39 -74.5443 40 -74.5443 41 -74.6141 42 -74.6141 43 -74.6141 44 -74.6141 45 -74.7706 46 -74.7706 47 -74.7706 48 -74.7706 49 -74.6081 50 -74.6081 51 -74.6081 52 -74.6081 53 -74.5293 54 -74.5293 55 -74.5293 56 -74.5293 57 -74.6726 58 -74.6726 59 -74.6726 60 -74.6726 61 -74.1985 62 -74.1985 63 -74.1985 64 -74.1985 65 -75.7545 66 -75.7545 67 -74.8807 68 -74.8807 69 -75.2491 70 -75.2491 71 -75.2491 72 -75.2491 73 -74.9144 74 -74.9144 75 -74.9144 76 -74.9144 77 -75.1555 78 -75.1555 79 -75.1555 80 -75.1555 81 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7736967291 eV energy without entropy= -688.7736967291 energy(sigma->0) = -688.77369673 d Force = 0.7142599E-03[ 0.542E-03, 0.886E-03] d Energy = 0.7481592E-03-0.339E-04 d Force = 0.2209587E+00[ 0.222E+00, 0.220E+00] d Ewald = 0.7707099E+00-0.550E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000748 1 .order -0.000720 -0.000897 -0.000543 (g-gl).g = 0.352E-02 g.g = 0.412E-02 gl.gl = 0.236E-02 g(Force) = 0.406E-02 g(Stress)= 0.608E-04 ortho = 0.557E-04 gamma = 1.49031 trial = 0.21343 opt step = 0.54048 (harmonic = 0.54048) maximal distance =0.00379577 next E = -688.774085 (d E = -0.00114) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1096724E-02 (-0.4079810E-01) number of electron 560.0000030 magnetization augmentation part 35.1585343 magnetization free energy = -0.676430336511E+03 energy without entropy= -0.676430336511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7746069E-03 (-0.9352256E-03) number of electron 560.0000030 magnetization augmentation part 35.1611725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9294 0.9294 free energy = -0.676431111118E+03 energy without entropy= -0.676431111118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6462658E-04 (-0.1925408E-04) number of electron 560.0000030 magnetization augmentation part 35.1622441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 1.0718 1.7174 free energy = -0.676431046492E+03 energy without entropy= -0.676431046492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1440257E-04 (-0.1058590E-04) number of electron 560.0000030 magnetization augmentation part 35.1619800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 2.2335 1.0202 1.0202 free energy = -0.676431032089E+03 energy without entropy= -0.676431032089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.3122957E-05 (-0.1819465E-05) number of electron 560.0000030 magnetization augmentation part 35.1619800 magnetization free energy = -0.676431035212E+03 energy without entropy= -0.676431035212E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6601 2 -35.6601 3 -35.3195 4 -35.3195 5 -35.1410 6 -35.1410 7 -35.1410 8 -35.1410 9 -39.1526 10 -39.8854 11 -39.1301 12 -39.1301 13 -39.0692 14 -39.0692 15 -39.0692 16 -39.0692 17 -95.1024 18 -95.1024 19 -95.1024 20 -95.1024 21 -94.8955 22 -94.8955 23 -94.8955 24 -94.8955 25 -93.9108 26 -93.9108 27 -93.7251 28 -93.7251 29 -93.3040 30 -93.3040 31 -93.3040 32 -93.3040 33 -74.4459 34 -74.4459 35 -74.4459 36 -74.4459 37 -74.5462 38 -74.5462 39 -74.5462 40 -74.5462 41 -74.6120 42 -74.6120 43 -74.6120 44 -74.6120 45 -74.7700 46 -74.7700 47 -74.7700 48 -74.7700 49 -74.6074 50 -74.6074 51 -74.6074 52 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0.013624 -0.010561 12.68873 4.87168 2.58231 0.017561 0.013624 0.010561 13.12753 0.00000 7.68378 0.014562 -0.000000 -0.012249 5.79686 0.00000 1.65304 -0.014562 -0.000000 0.012249 12.15615 0.00000 8.95351 0.012337 -0.000000 0.002379 6.76824 0.00000 0.38330 -0.012337 -0.000000 -0.002379 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7742501610 eV energy without entropy= -688.7742501610 energy(sigma->0) = -688.77425016 d Force = 0.5220384E-03[ 0.213E-03, 0.831E-03] d Energy = 0.5534319E-03-0.314E-04 d Force = 0.3423329E+00[ 0.345E+00, 0.340E+00] d Ewald = 0.1184581E+01-0.842E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2915271E-03 (-0.3162087E-02) number of electron 560.0000030 magnetization augmentation part 35.1605601 magnetization free energy = -0.676430740562E+03 energy without entropy= -0.676430740562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6233656E-04 (-0.7399792E-04) number of electron 560.0000030 magnetization augmentation part 35.1612609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 0.9452 free energy = -0.676430802899E+03 energy without entropy= -0.676430802899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4552487E-05 (-0.1319112E-05) number of electron 560.0000030 magnetization augmentation part 35.1612609 magnetization free energy = -0.676430798346E+03 energy without entropy= -0.676430798346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 -0.00000 -0.24369 ------------------------------------------------------------------------------------- Total -0.15019 0.22099 -0.12121 0.00000 0.00000 -0.00814 in kB -0.15605 0.22961 -0.12593 0.00000 0.00000 -0.00845 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1542.02 direct lattice vectors reciprocal lattice vectors 19.874381896 0.000000000 -0.273427360 0.050384529 -0.061848552 0.004978884 9.937190948 8.084263675 -0.136713680 0.000000000 0.123697103 0.000000000 -0.949689708 0.000000000 9.610520139 0.001433482 0.000000000 0.104194294 length of vectors 19.876262684 12.811002058 9.657329231 0.079928927 0.123697103 0.104204155 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.031942 0.015945 -0.013484 19.26682 1.49108 6.71729 -0.027986 -0.000960 -0.001807 19.53226 1.49108 2.34638 0.027986 -0.000960 0.001807 9.59506 6.59318 2.48309 0.027986 0.000960 0.001807 9.32963 6.59318 6.85400 -0.027986 0.000960 -0.001807 3.70665 2.03353 3.08610 -0.008260 0.016419 -0.002740 15.21804 2.03353 6.25099 0.008260 0.016419 0.002740 25.15523 6.05074 6.11428 0.008260 -0.016419 0.002740 13.64385 6.05074 2.94938 -0.008260 -0.016419 -0.002740 22.62607 3.21304 2.44561 0.021102 -0.015189 0.012030 16.17301 3.21304 6.61806 -0.021102 -0.015189 -0.012030 6.23582 4.87122 6.75477 -0.021102 0.015189 -0.012030 12.68887 4.87122 2.58232 0.021102 0.015189 0.012030 13.12790 0.00000 7.68389 0.013389 0.000000 -0.012223 5.79679 0.00000 1.65321 -0.013389 0.000000 0.012223 12.15670 0.00000 8.95365 0.011447 0.000000 0.002644 6.76800 0.00000 0.38344 -0.011447 -0.000000 -0.002644 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7742753683 eV energy without entropy= -688.7742753683 energy(sigma->0) = -688.77427537 d Force = 0.3348987E-04[ 0.774E-05, 0.592E-04] d Energy = 0.2520727E-04 0.828E-05 d Force = 0.9607055E-01[ 0.962E-01, 0.959E-01] d Ewald = 0.3303822E+00-0.234E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3742476E-03 (-0.2042043E-01) number of electron 560.0000031 magnetization augmentation part 35.1603958 magnetization free energy = -0.676430428651E+03 energy without entropy= -0.676430428651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3973520E-03 (-0.4622268E-03) number of electron 560.0000031 magnetization augmentation part 35.1621195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 0.9684 free energy = -0.676430826003E+03 energy without entropy= -0.676430826003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3322405E-04 (-0.8327766E-05) number of electron 560.0000031 magnetization augmentation part 35.1628033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 1.0888 1.9372 free energy = -0.676430792779E+03 energy without entropy= -0.676430792779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.7763352E-05 (-0.6632232E-05) number of electron 560.0000031 magnetization augmentation part 35.1628033 magnetization free energy = -0.676430785016E+03 energy without entropy= -0.676430785016E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6596 2 -35.6596 3 -35.3204 4 -35.3204 5 -35.1407 6 -35.1407 7 -35.1407 8 -35.1407 9 -39.1511 10 -39.8862 11 -39.1298 12 -39.1298 13 -39.0672 14 -39.0672 15 -39.0672 16 -39.0672 17 -95.1019 18 -95.1019 19 -95.1019 20 -95.1019 21 -94.8918 22 -94.8918 23 -94.8918 24 -94.8918 25 -93.9110 26 -93.9110 27 -93.7273 28 -93.7273 29 -93.3055 30 -93.3055 31 -93.3055 32 -93.3055 33 -74.4386 34 -74.4386 35 -74.4386 36 -74.4386 37 -74.5467 38 -74.5467 39 -74.5467 40 -74.5467 41 -74.6104 42 -74.6104 43 -74.6104 44 -74.6104 45 -74.7690 46 -74.7690 47 -74.7690 48 -74.7690 49 -74.6048 50 -74.6048 51 -74.6048 52 -74.6048 53 -74.5273 54 -74.5273 55 -74.5273 56 -74.5273 57 -74.6719 58 -74.6719 59 -74.6719 60 -74.6719 61 -74.1953 62 -74.1953 63 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0.459E-09 0.510E-12 0.554E-13 -.455E-12 -.285E-13 0.533E-14 -.142E-13 -.171E-10 -.845E-11 -.510E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38612 0.00000 3.94057 -0.004062 0.000000 -0.005361 5.53893 0.00000 5.39701 0.004062 0.000000 0.005361 2.81919 0.00000 8.73412 -0.003505 0.000000 0.001810 16.10587 0.00000 0.60346 0.003505 0.000000 -0.001810 22.94214 4.96332 7.83082 0.000477 0.004793 -0.000560 15.85733 4.96332 1.23400 -0.000477 0.004793 0.000560 5.92012 3.12055 1.37038 -0.000477 -0.004793 0.000560 13.00493 3.12055 7.96720 0.000477 -0.004793 -0.000560 9.46253 0.00000 4.66879 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.49392 4.04193 4.73698 0.000000 0.000000 -0.000000 14.43113 4.04193 4.60060 0.000000 0.000000 -0.000000 19.64957 4.04134 2.12628 0.006014 0.015389 -0.025131 19.14991 4.04134 6.93855 -0.006014 0.015389 0.025131 9.21270 4.04253 7.07492 -0.006014 -0.015389 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-0.000514 0.001791 10.62395 1.75879 2.43564 -0.013653 -0.000514 -0.001791 20.40307 1.81796 5.68770 0.015124 -0.007659 -0.003588 18.39641 1.81796 3.37712 -0.015124 -0.007659 0.003588 8.45920 6.26590 3.51350 -0.015124 0.007659 0.003588 10.46586 6.26590 5.82408 0.015124 0.007659 -0.003588 19.26524 1.49168 6.71745 -0.027316 0.000126 -0.003204 19.53424 1.49168 2.34738 0.027316 0.000126 0.003204 9.59702 6.59219 2.48376 0.027316 -0.000126 0.003204 9.32803 6.59219 6.85382 -0.027316 -0.000126 -0.003204 3.70677 2.03397 3.08644 -0.009032 0.019494 -0.003212 15.21828 2.03397 6.25114 0.009032 0.019494 0.003212 25.15549 6.04990 6.11476 0.009032 -0.019494 0.003212 13.64399 6.04990 2.95006 -0.009032 -0.019494 -0.003212 22.62651 3.21334 2.44610 0.009903 -0.012049 0.005346 16.17297 3.21334 6.61873 -0.009903 -0.012049 -0.005346 6.23576 4.87053 6.75511 -0.009903 0.012049 -0.005346 12.68930 4.87053 2.58247 0.009903 0.012049 0.005346 13.12873 0.00000 7.68384 0.006825 0.000000 -0.010838 5.79633 0.00000 1.65374 -0.006825 0.000000 0.010838 12.15789 0.00000 8.95387 0.010071 0.000000 0.000234 6.76717 0.00000 0.38371 -0.010071 -0.000000 -0.000234 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7748755127 eV energy without entropy= -688.7748755127 energy(sigma->0) = -688.77487551 d Force = 0.5808811E-03[ 0.363E-03, 0.799E-03] d Energy = 0.6001444E-03-0.193E-04 d Force =-0.6136706E+00[-0.613E+00,-0.615E+00] d Ewald =-0.9170595E-01-0.522E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000600 1 .order -0.000568 -0.000789 -0.000346 (g-gl).g = 0.286E-02 g.g = 0.266E-02 gl.gl = 0.412E-02 g(Force) = 0.263E-02 g(Stress)= 0.320E-04 ortho =-0.842E-05 gamma = 0.69508 trial = 0.29704 opt step = 0.52926 (harmonic = 0.52926) maximal distance =0.00329816 next E = -688.774978 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5034647E-03 (-0.1260726E-01) number of electron 560.0000031 magnetization augmentation part 35.1616627 magnetization free energy = -0.676430289314E+03 energy without entropy= -0.676430289314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2522790E-03 (-0.2927005E-03) number of electron 560.0000031 magnetization augmentation part 35.1629993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9709 0.9709 free energy = -0.676430541593E+03 energy without entropy= -0.676430541593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2004840E-04 (-0.5193999E-05) number of electron 560.0000031 magnetization augmentation part 35.1634970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 1.0823 1.9372 free energy = -0.676430521545E+03 energy without entropy= -0.676430521545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4748719E-05 (-0.4190737E-05) number of electron 560.0000031 magnetization augmentation part 35.1634970 magnetization free energy = -0.676430516796E+03 energy without entropy= -0.676430516796E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6595 2 -35.6595 3 -35.3214 4 -35.3214 5 -35.1413 6 -35.1413 7 -35.1413 8 -35.1413 9 -39.1506 10 -39.8854 11 -39.1303 12 -39.1303 13 -39.0652 14 -39.0652 15 -39.0652 16 -39.0652 17 -95.1015 18 -95.1015 19 -95.1015 20 -95.1015 21 -94.8895 22 -94.8895 23 -94.8895 24 -94.8895 25 -93.9112 26 -93.9112 27 -93.7282 28 -93.7282 29 -93.3067 30 -93.3067 31 -93.3067 32 -93.3067 33 -74.4333 34 -74.4333 35 -74.4333 36 -74.4333 37 -74.5465 38 -74.5465 39 -74.5465 40 -74.5465 41 -74.6096 42 -74.6096 43 -74.6096 44 -74.6096 45 -74.7690 46 -74.7690 47 -74.7690 48 -74.7690 49 -74.6017 50 -74.6017 51 -74.6017 52 -74.6017 53 -74.5246 54 -74.5246 55 -74.5246 56 -74.5246 57 -74.6713 58 -74.6713 59 -74.6713 60 -74.6713 61 -74.1984 62 -74.1984 63 -74.1984 64 -74.1984 65 -75.7555 66 -75.7555 67 -74.8826 68 -74.8826 69 -75.2456 70 -75.2456 71 -75.2456 72 -75.2456 73 -74.9109 74 -74.9109 75 -74.9109 76 -74.9109 77 -75.1503 78 -75.1503 79 -75.1503 80 -75.1503 81 -75.0791 82 -75.0791 83 -75.0791 84 -75.0791 85 -75.0467 86 -75.0467 87 -39.0245 88 -39.0245 89 -39.3885 90 -39.3885 91 -37.9888 92 -37.9888 93 -38.9718 94 -38.9718 95 -38.3189 96 -38.3189 97 -38.3189 98 -38.3189 99 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6.59141 6.85368 -0.026699 -0.001295 -0.004326 3.70687 2.03431 3.08671 -0.009611 0.021933 -0.003625 15.21847 2.03431 6.25125 0.009611 0.021933 0.003625 25.15570 6.04924 6.11514 0.009611 -0.021933 0.003625 13.64410 6.04924 2.95059 -0.009611 -0.021933 -0.003625 22.62685 3.21357 2.44648 0.001092 -0.009527 0.000125 16.17294 3.21357 6.61926 -0.001092 -0.009527 -0.000125 6.23571 4.86999 6.75537 -0.001092 0.009527 -0.000125 12.68963 4.86999 2.58259 0.001092 0.009527 0.000125 13.12937 0.00000 7.68381 0.001813 0.000000 -0.009855 5.79597 0.00000 1.65415 -0.001813 0.000000 0.009855 12.15882 0.00000 8.95405 0.009044 0.000000 -0.001409 6.76652 0.00000 0.38391 -0.009044 0.000000 0.001409 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7750861986 eV energy without entropy= -688.7750861986 energy(sigma->0) = -688.77508620 d Force = 0.1763538E-03[ 0.691E-04, 0.284E-03] d Energy = 0.2106859E-03-0.343E-04 d Force =-0.4783844E+00[-0.478E+00,-0.479E+00] d Ewald =-0.7033834E-01-0.408E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5175867E-03 (-0.1595008E-01) number of electron 560.0000031 magnetization augmentation part 35.1637354 magnetization free energy = -0.676431039132E+03 energy without entropy= -0.676431039132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3442185E-03 (-0.3872693E-03) number of electron 560.0000031 magnetization augmentation part 35.1640025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0111 1.0111 free energy = -0.676431383350E+03 energy without entropy= -0.676431383350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2431208E-04 (-0.7107794E-05) number of electron 560.0000031 magnetization augmentation part 35.1637704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 1.0800 1.8866 free energy = -0.676431359038E+03 energy without entropy= -0.676431359038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4576992E-05 (-0.4860791E-05) number of electron 560.0000031 magnetization augmentation part 35.1637704 magnetization free energy = -0.676431354461E+03 energy without entropy= -0.676431354461E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6586 2 -35.6586 3 -35.3210 4 -35.3210 5 -35.1410 6 -35.1410 7 -35.1410 8 -35.1410 9 -39.1510 10 -39.8850 11 -39.1315 12 -39.1315 13 -39.0661 14 -39.0661 15 -39.0661 16 -39.0661 17 -95.1017 18 -95.1017 19 -95.1017 20 -95.1017 21 -94.8901 22 -94.8901 23 -94.8901 24 -94.8901 25 -93.9077 26 -93.9077 27 -93.7286 28 -93.7286 29 -93.3058 30 -93.3058 31 -93.3058 32 -93.3058 33 -74.4388 34 -74.4388 35 -74.4388 36 -74.4388 37 -74.5466 38 -74.5466 39 -74.5466 40 -74.5466 41 -74.6117 42 -74.6117 43 -74.6117 44 -74.6117 45 -74.7686 46 -74.7686 47 -74.7686 48 -74.7686 49 -74.6010 50 -74.6010 51 -74.6010 52 -74.6010 53 -74.5237 54 -74.5237 55 -74.5237 56 -74.5237 57 -74.6699 58 -74.6699 59 -74.6699 60 -74.6699 61 -74.1944 62 -74.1944 63 -74.1944 64 -74.1944 65 -75.7573 66 -75.7573 67 -74.8878 68 -74.8878 69 -75.2468 70 -75.2468 71 -75.2468 72 -75.2468 73 -74.9135 74 -74.9135 75 -74.9135 76 -74.9135 77 -75.1473 78 -75.1473 79 -75.1473 80 -75.1473 81 -75.0803 82 -75.0803 83 -75.0803 84 -75.0803 85 -75.0464 86 -75.0464 87 -39.0355 88 -39.0355 89 -39.3903 90 -39.3903 91 -37.9957 92 -37.9957 93 -38.9784 94 -38.9784 95 -38.3245 96 -38.3244 97 -38.3245 98 -38.3244 99 -38.8910 100 -38.8909 101 -38.8910 102 -38.8909 103 -38.3205 104 -38.3204 105 -38.3205 106 -38.3204 107 -38.5721 108 -38.5721 109 -38.5721 110 -38.5721 111 -38.8422 112 -38.8421 113 -38.8422 114 -38.8421 115 -38.8212 116 -38.8212 117 -38.8212 118 -38.8212 119 -38.6288 120 -38.6289 121 -38.6288 122 -38.6289 123 -38.3301 124 -38.3300 125 -38.3301 126 -38.3300 127 -38.5531 128 -38.5531 129 -38.6969 130 -38.6969 E-fermi : -0.1903 XC(G=0): -8.4933 alpha+bet : -7.6410 Fermi energy: -0.1903000194 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3728 2.00000 2 -28.3728 2.00000 3 -28.0479 2.00000 4 -28.0479 2.00000 5 -27.8672 2.00000 6 -27.8672 2.00000 7 -27.8593 2.00000 8 -27.8592 2.00000 9 -23.5190 2.00000 10 -23.5104 2.00000 11 -23.4591 2.00000 12 -23.4565 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5.32110 4.38334 -0.003437 -0.002240 0.002617 7.55095 2.76242 4.51921 -0.003437 0.002240 0.002617 11.37495 2.76242 4.81910 0.003437 0.002240 -0.002617 17.00301 2.73925 9.20463 0.004217 -0.010091 0.000733 21.79770 2.73925 -0.13806 -0.004217 -0.010091 -0.000733 11.86030 5.34427 -0.00219 -0.004217 0.010091 -0.000733 7.06560 5.34427 9.34050 0.004217 0.010091 0.000733 3.94732 0.00000 2.47051 0.002362 0.000000 -0.000315 14.97858 0.00000 6.86780 -0.002362 0.000000 0.000315 1.97943 0.00000 5.54368 -0.008593 0.000000 -0.000338 16.94648 0.00000 3.79463 0.008593 0.000000 0.000338 23.41304 6.29712 0.99781 0.001220 -0.000238 0.002709 15.38767 6.29712 8.06876 -0.001220 -0.000238 -0.002709 5.45026 1.78639 8.20463 -0.001220 0.000238 -0.002709 13.47564 1.78639 1.13368 0.001220 0.000238 0.002709 20.35842 3.80175 8.55976 0.007642 0.006893 -0.011161 18.44228 3.80175 0.50681 -0.007642 0.006893 0.011161 8.50488 4.28176 0.64268 -0.007642 -0.006893 0.011161 10.42102 4.28176 8.69563 0.007642 -0.006893 -0.011161 20.91231 4.24602 3.76020 0.000038 0.010595 0.003482 17.88839 4.24602 5.30637 -0.000038 0.010595 -0.003482 7.95099 3.83750 5.44224 -0.000038 -0.010595 -0.003482 10.97491 3.83750 3.89607 0.000038 -0.010595 0.003482 20.73924 5.09439 6.02912 0.001953 -0.003219 0.005628 18.06146 5.09439 3.03746 -0.001953 -0.003219 -0.005628 8.12406 2.98913 3.17333 -0.001953 0.003219 -0.005628 10.80184 2.98913 6.16499 0.001953 0.003219 0.005628 20.86647 6.65264 4.13671 0.001009 0.000002 -0.006285 17.93423 6.65264 4.92987 -0.001009 0.000002 0.006285 7.99683 1.43088 5.06573 -0.001009 -0.000002 0.006285 10.92907 1.43088 4.27258 0.001009 -0.000002 -0.006285 20.33279 1.39878 9.02324 -0.006341 -0.011767 0.004671 18.46792 1.39878 0.04334 0.006341 -0.011767 -0.004671 8.53051 6.68474 0.17921 0.006341 0.011767 -0.004671 10.39539 6.68474 9.15911 -0.006341 0.011767 0.004671 21.29843 3.01880 1.24551 -0.010143 0.003437 0.011679 17.50228 3.01880 7.82107 0.010143 0.003437 -0.011679 7.56488 5.06472 7.95693 0.010143 -0.003437 -0.011679 11.36103 5.06472 1.38138 -0.010143 -0.003437 0.011679 22.80106 5.39186 4.78732 -0.000536 -0.002167 0.000118 15.99964 5.39186 4.27925 0.000536 -0.002167 -0.000118 6.06224 2.69166 4.41512 0.000536 0.002167 -0.000118 12.86366 2.69166 4.92319 -0.000536 0.002167 0.000118 3.39383 2.69326 0.11001 0.009951 0.007402 -0.003055 15.53208 2.69326 9.22830 -0.009951 0.007402 0.003055 25.46948 5.39026 9.09243 -0.009951 -0.007402 0.003055 13.33123 5.39026 -0.02586 0.009951 -0.007402 -0.003055 0.80594 0.00000 2.30041 -0.006711 0.000000 -0.001798 18.11996 0.00000 7.03790 0.006711 0.000000 0.001798 9.93851 0.00000 6.65554 0.002396 -0.000000 -0.009255 8.98739 0.00000 2.68277 -0.002396 0.000000 0.009255 3.59919 2.73907 6.10814 0.000927 0.004102 0.006186 15.32672 2.73907 3.23017 -0.000927 0.004102 -0.006186 25.26412 5.34445 3.09430 -0.000927 -0.004102 -0.006186 13.53659 5.34445 5.97227 0.000927 -0.004102 0.006186 20.38693 5.88015 1.43683 -0.004285 -0.010942 0.005009 18.41377 5.88015 7.62975 0.004285 -0.010942 -0.005009 8.47637 2.20337 7.76562 0.004285 0.010942 -0.005009 10.44953 2.20337 1.57270 -0.004285 0.010942 0.005009 19.63090 2.20223 6.14973 0.009328 -0.016855 -0.006562 19.16981 2.20223 2.91685 -0.009328 -0.016855 0.006562 9.23241 5.88129 3.05271 -0.009328 0.016855 0.006562 9.69350 5.88129 6.28560 0.009328 0.016855 -0.006562 3.59717 3.01159 3.19648 0.009767 0.006118 0.012127 15.32873 3.01159 6.14183 -0.009767 0.006118 -0.012127 25.26613 5.07192 6.00596 -0.009767 -0.006118 -0.012127 13.53457 5.07192 3.06061 0.009767 -0.006118 0.012127 12.18157 0.00000 7.97284 0.012753 0.000000 0.000714 6.74433 0.00000 1.36547 -0.012753 0.000000 -0.000714 1.77780 0.00000 2.09836 0.009234 0.000000 -0.013041 17.14811 0.00000 7.23995 -0.009234 0.000000 0.013041 0.82863 0.00000 3.28562 0.006650 0.000000 0.014902 18.09727 0.00000 6.05269 -0.006650 -0.000000 -0.014902 10.85118 0.00000 7.06781 -0.018138 -0.000000 0.009035 8.07473 0.00000 2.27050 0.018138 0.000000 -0.009035 9.33911 0.00000 7.42112 0.011901 0.000000 0.003608 9.58679 0.00000 1.91719 -0.011901 -0.000000 -0.003608 4.19666 2.39595 6.84336 -0.013473 0.001823 -0.008796 14.72924 2.39595 2.49496 0.013473 0.001823 0.008796 24.66664 5.68757 2.35909 0.013473 -0.001823 0.008796 14.13406 5.68757 6.70749 -0.013473 -0.001823 -0.008796 3.01210 1.99481 5.83881 0.003962 -0.008282 0.000431 15.91381 1.99481 3.49950 -0.003962 -0.008282 -0.000431 25.85121 6.08871 3.36363 -0.003962 0.008282 -0.000431 12.94950 6.08871 5.70294 0.003962 0.008282 0.000431 21.28236 5.84116 1.01908 0.002471 0.001441 0.005093 17.51835 5.84116 8.04749 -0.002471 0.001441 -0.005093 7.58095 2.24236 8.18336 -0.002471 -0.001441 -0.005093 11.34495 2.24236 1.15495 0.002471 -0.001441 0.005093 20.56077 6.32633 2.29983 -0.009075 0.005766 0.011475 18.23994 6.32633 6.76674 0.009075 0.005766 -0.011475 8.30253 1.75719 6.90261 0.009075 -0.005766 -0.011475 10.62337 1.75719 2.43570 -0.009075 -0.005766 0.011475 20.40385 1.81710 5.69002 -0.003434 -0.000319 0.007621 18.39685 1.81710 3.37655 0.003434 -0.000319 -0.007621 8.45945 6.26642 3.51242 0.003434 0.000319 -0.007621 10.46645 6.26642 5.82589 -0.003434 0.000319 0.007621 19.26240 1.49277 6.71754 -0.020042 0.009257 -0.013255 19.53831 1.49277 2.34903 0.020042 0.009257 0.013255 9.60091 6.59075 2.48490 0.020042 -0.009257 0.013255 9.32500 6.59075 6.85341 -0.020042 -0.009257 -0.013255 3.70686 2.03516 3.08694 -0.005540 0.005137 -0.004849 15.21905 2.03516 6.25137 0.005540 0.005137 0.004849 25.15645 6.04836 6.11550 0.005540 -0.005137 0.004849 13.64426 6.04836 2.95107 -0.005540 -0.005137 -0.004849 22.62761 3.21380 2.44679 0.001315 -0.006667 -0.000144 16.17310 3.21380 6.61979 -0.001315 -0.006667 0.000144 6.23569 4.86971 6.75566 -0.001315 0.006667 0.000144 12.69021 4.86971 2.58266 0.001315 0.006667 -0.000144 13.13030 0.00000 7.68354 0.005944 0.000000 -0.010326 5.79560 0.00000 1.65477 -0.005944 0.000000 0.010326 12.16019 0.00000 8.95418 0.009739 0.000000 -0.004632 6.76571 0.00000 0.38414 -0.009739 -0.000000 0.004632 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7758416335 eV energy without entropy= -688.7758416335 energy(sigma->0) = -688.77584163 d Force = 0.7063967E-03[ 0.472E-03, 0.940E-03] d Energy = 0.7554350E-03-0.490E-04 d Force = 0.7762282E-01[ 0.782E-01, 0.770E-01] d Ewald = 0.1259571E+00-0.483E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000755 1 .order -0.000704 -0.000938 -0.000469 (g-gl).g = 0.209E-02 g.g = 0.255E-02 gl.gl = 0.266E-02 g(Force) = 0.250E-02 g(Stress)= 0.434E-04 ortho = 0.235E-03 gamma = 0.78391 trial = 0.34348 opt step = 0.51613 (harmonic = 0.68711) maximal distance =0.00318615 next E = -688.775966 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1613417E-03 (-0.4041448E-02) number of electron 560.0000032 magnetization augmentation part 35.1639249 magnetization free energy = -0.676431520380E+03 energy without entropy= -0.676431520380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8706775E-04 (-0.9927167E-04) number of electron 560.0000032 magnetization augmentation part 35.1641058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 1.0453 free energy = -0.676431607447E+03 energy without entropy= -0.676431607447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6583228E-05 (-0.1778041E-05) number of electron 560.0000032 magnetization augmentation part 35.1641058 magnetization free energy = -0.676431600864E+03 energy without entropy= -0.676431600864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6580 2 -35.6580 3 -35.3206 4 -35.3206 5 -35.1407 6 -35.1408 7 -35.1407 8 -35.1408 9 -39.1514 10 -39.8850 11 -39.1319 12 -39.1319 13 -39.0667 14 -39.0667 15 -39.0667 16 -39.0667 17 -95.1015 18 -95.1016 19 -95.1015 20 -95.1016 21 -94.8901 22 -94.8901 23 -94.8901 24 -94.8901 25 -93.9060 26 -93.9060 27 -93.7292 28 -93.7292 29 -93.3053 30 -93.3053 31 -93.3053 32 -93.3053 33 -74.4423 34 -74.4423 35 -74.4423 36 -74.4423 37 -74.5466 38 -74.5466 39 -74.5466 40 -74.5466 41 -74.6132 42 -74.6132 43 -74.6132 44 -74.6132 45 -74.7690 46 -74.7690 47 -74.7690 48 -74.7690 49 -74.6004 50 -74.6004 51 -74.6004 52 -74.6004 53 -74.5231 54 -74.5231 55 -74.5231 56 -74.5231 57 -74.6686 58 -74.6686 59 -74.6686 60 -74.6686 61 -74.1927 62 -74.1927 63 -74.1927 64 -74.1927 65 -75.7579 66 -75.7579 67 -74.8914 68 -74.8914 69 -75.2471 70 -75.2471 71 -75.2471 72 -75.2471 73 -74.9143 74 -74.9143 75 -74.9143 76 -74.9143 77 -75.1456 78 -75.1456 79 -75.1456 80 -75.1456 81 -75.0817 82 -75.0817 83 -75.0817 84 -75.0817 85 -75.0444 86 -75.0444 87 -39.0411 88 -39.0411 89 -39.3920 90 -39.3920 91 -37.9988 92 -37.9988 93 -38.9821 94 -38.9821 95 -38.3270 96 -38.3269 97 -38.3270 98 -38.3269 99 -38.8927 100 -38.8926 101 -38.8927 102 -38.8926 103 -38.3230 104 -38.3229 105 -38.3230 106 -38.3229 107 -38.5749 108 -38.5749 109 -38.5749 110 -38.5749 111 -38.8401 112 -38.8401 113 -38.8401 114 -38.8401 115 -38.8177 116 -38.8177 117 -38.8177 118 -38.8177 119 -38.6311 120 -38.6311 121 -38.6311 122 -38.6311 123 -38.3301 124 -38.3300 125 -38.3301 126 -38.3300 127 -38.5533 128 -38.5533 129 -38.6960 130 -38.6960 E-fermi : -0.1906 XC(G=0): -8.4933 alpha+bet : -7.6410 Fermi energy: -0.1905610707 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3723 2.00000 2 -28.3723 2.00000 3 -28.0475 2.00000 4 -28.0475 2.00000 5 -27.8670 2.00000 6 -27.8669 2.00000 7 -27.8591 2.00000 8 -27.8590 2.00000 9 -23.5182 2.00000 10 -23.5096 2.00000 11 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0.002312 18.41379 5.88029 7.62985 0.009604 -0.011783 -0.002312 8.47630 2.20321 7.76560 0.009604 0.011783 -0.002312 10.44988 2.20321 1.57289 -0.009604 0.011783 0.002312 19.63117 2.20248 6.15006 0.008027 -0.019759 -0.002946 19.16999 2.20248 2.91694 -0.008027 -0.019759 0.002946 9.23251 5.88101 3.05269 -0.008027 0.019759 0.002946 9.69368 5.88101 6.28580 0.008027 0.019759 -0.002946 3.59753 3.01190 3.19624 0.008354 0.014032 0.010651 15.32866 3.01190 6.14225 -0.008354 0.014032 -0.010651 25.26615 5.07160 6.00650 -0.008354 -0.014032 -0.010651 13.53501 5.07160 3.06049 0.008354 -0.014032 0.010651 12.18214 0.00000 7.97288 0.011943 -0.000000 0.000124 6.74405 0.00000 1.36561 -0.011943 -0.000000 -0.000124 1.77730 0.00000 2.09867 0.027812 -0.000000 -0.017113 17.14888 0.00000 7.23982 -0.027812 -0.000000 0.017113 0.82892 0.00000 3.28609 0.006542 -0.000000 0.018847 18.09727 0.00000 6.05240 -0.006542 -0.000000 -0.018847 10.85112 0.00000 7.06755 -0.012907 -0.000000 0.008579 8.07507 0.00000 2.27094 0.012907 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5.69063 -0.005833 -0.000017 0.009173 18.39703 1.81687 3.37636 0.005833 -0.000017 -0.009173 8.45954 6.26662 3.51211 0.005833 0.000017 -0.009173 10.46665 6.26662 5.82638 -0.005833 0.000017 0.009173 19.26159 1.49308 6.71753 -0.016660 0.013052 -0.017575 19.53958 1.49308 2.34947 0.016660 0.013052 0.017575 9.60209 6.59042 2.48522 0.016660 -0.013052 0.017575 9.32410 6.59042 6.85327 -0.016660 -0.013052 -0.017575 3.70685 2.03558 3.08706 -0.003396 -0.003008 -0.005468 15.21934 2.03558 6.25143 0.003396 -0.003008 0.005468 25.15683 6.04792 6.11568 0.003396 0.003008 0.005468 13.64434 6.04792 2.95131 -0.003396 0.003008 -0.005468 22.62799 3.21392 2.44694 0.001788 -0.005203 -0.000156 16.17317 3.21392 6.62005 -0.001788 -0.005203 0.000156 6.23569 4.86958 6.75580 -0.001788 0.005203 0.000156 12.69050 4.86958 2.58269 0.001788 0.005203 -0.000156 13.13077 0.00000 7.68341 0.008413 -0.000000 -0.010503 5.79541 0.00000 1.65508 -0.008413 -0.000000 0.010503 12.16087 0.00000 8.95424 0.010331 -0.000000 -0.005286 6.76531 0.00000 0.38425 -0.010331 -0.000000 0.005286 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7760462763 eV energy without entropy= -688.7760462763 energy(sigma->0) = -688.77604628 d Force = 0.1937071E-03[ 0.150E-03, 0.237E-03] d Energy = 0.2046427E-03-0.109E-04 d Force = 0.3948921E-01[ 0.396E-01, 0.393E-01] d Ewald = 0.6376763E-01-0.243E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1781211E-03 (-0.1593291E-01) number of electron 560.0000032 magnetization augmentation part 35.1643815 magnetization free energy = -0.676431429326E+03 energy without entropy= -0.676431429326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3316908E-03 (-0.3771817E-03) number of electron 560.0000032 magnetization augmentation part 35.1647699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0268 1.0268 free energy = -0.676431761017E+03 energy without entropy= -0.676431761017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2471593E-04 (-0.7297327E-05) number of electron 560.0000032 magnetization augmentation part 35.1645851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 1.0802 1.9096 free energy = -0.676431736301E+03 energy without entropy= -0.676431736301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5371476E-05 (-0.4779100E-05) number of electron 560.0000032 magnetization augmentation part 35.1645851 magnetization free energy = -0.676431730930E+03 energy without entropy= -0.676431730930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6565 2 -35.6565 3 -35.3196 4 -35.3196 5 -35.1400 6 -35.1400 7 -35.1400 8 -35.1400 9 -39.1523 10 -39.8851 11 -39.1329 12 -39.1329 13 -39.0686 14 -39.0686 15 -39.0686 16 -39.0686 17 -95.1024 18 -95.1024 19 -95.1024 20 -95.1024 21 -94.8908 22 -94.8908 23 -94.8908 24 -94.8908 25 -93.9020 26 -93.9020 27 -93.7292 28 -93.7292 29 -93.3043 30 -93.3043 31 -93.3043 32 -93.3043 33 -74.4481 34 -74.4481 35 -74.4481 36 -74.4481 37 -74.5471 38 -74.5471 39 -74.5471 40 -74.5471 41 -74.6154 42 -74.6154 43 -74.6154 44 -74.6154 45 -74.7684 46 -74.7684 47 -74.7684 48 -74.7684 49 -74.6009 50 -74.6009 51 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0.00000 295 6.9232 0.00000 296 7.0253 0.00000 297 7.1240 0.00000 298 7.1946 0.00000 299 7.2205 0.00000 300 7.3339 0.00000 301 7.3946 0.00000 302 7.4510 0.00000 303 7.4644 0.00000 304 7.4930 0.00000 305 7.5433 0.00000 306 7.5494 0.00000 307 7.6096 0.00000 308 7.6749 0.00000 309 7.6779 0.00000 310 7.7582 0.00000 311 7.7652 0.00000 312 7.8456 0.00000 313 7.8693 0.00000 314 7.8760 0.00000 315 7.8907 0.00000 316 7.9265 0.00000 317 7.9482 0.00000 318 7.9757 0.00000 319 8.0076 0.00000 320 8.0080 0.00000 321 8.0366 0.00000 322 8.0415 0.00000 323 8.1249 0.00000 324 8.1414 0.00000 325 8.1573 0.00000 326 8.2313 0.00000 327 8.2758 0.00000 328 8.2863 0.00000 329 8.3277 0.00000 330 8.3586 0.00000 331 8.3804 0.00000 332 8.3964 0.00000 333 8.4279 0.00000 334 8.4406 0.00000 335 8.5123 0.00000 336 8.5449 0.00000 337 8.5512 0.00000 338 8.5629 0.00000 339 8.5745 0.00000 340 8.5902 0.00000 341 8.6190 0.00000 342 8.6523 0.00000 343 8.6617 0.00000 344 8.6705 0.00000 345 8.7619 0.00000 346 8.8080 0.00000 347 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0.000475 12.69108 4.86930 2.58276 0.002101 0.002342 -0.000475 13.13171 0.00000 7.68315 0.012618 0.000000 -0.011105 5.79504 0.00000 1.65569 -0.012618 0.000000 0.011105 12.16225 0.00000 8.95437 0.011114 0.000000 -0.008952 6.76451 0.00000 0.38447 -0.011114 0.000000 0.008952 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7760918861 eV energy without entropy= -688.7760918861 energy(sigma->0) = -688.77609189 d Force = 0.3592859E-04[-0.228E-03, 0.300E-03] d Energy = 0.4560977E-04-0.968E-05 d Force = 0.7991809E-01[ 0.805E-01, 0.793E-01] d Ewald = 0.1284400E+00-0.485E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6233831E-04 (-0.3078665E-02) number of electron 560.0000032 magnetization augmentation part 35.1644021 magnetization free energy = -0.676431673963E+03 energy without entropy= -0.676431673963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6566344E-04 (-0.7313627E-04) number of electron 560.0000032 magnetization augmentation part 35.1642912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.676431739626E+03 energy without entropy= -0.676431739626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5408074E-05 (-0.1144541E-05) number of electron 560.0000032 magnetization augmentation part 35.1642912 magnetization free energy = -0.676431734218E+03 energy without entropy= -0.676431734218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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19.26067 1.49343 6.71751 -0.012923 0.017814 -0.022993 19.54100 1.49343 2.34996 0.012923 0.017814 0.022993 9.60342 6.59004 2.48557 0.012923 -0.017814 0.022993 9.32309 6.59004 6.85312 -0.012923 -0.017814 -0.022993 3.70684 2.03606 3.08719 -0.000902 -0.013041 -0.006415 15.21966 2.03606 6.25149 0.000902 -0.013041 0.006415 25.15725 6.04742 6.11589 0.000902 0.013041 0.006415 13.64443 6.04742 2.95158 -0.000902 0.013041 -0.006415 22.62841 3.21406 2.44712 0.002259 -0.003440 -0.000565 16.17326 3.21406 6.62035 -0.002259 -0.003440 0.000565 6.23568 4.86942 6.75596 -0.002259 0.003440 0.000565 12.69083 4.86942 2.58273 0.002259 0.003440 -0.000565 13.13130 0.00000 7.68326 0.011130 0.000000 -0.011167 5.79521 0.00000 1.65542 -0.011130 0.000000 0.011167 12.16164 0.00000 8.95431 0.011143 0.000000 -0.007439 6.76486 0.00000 0.38437 -0.011143 0.000000 0.007439 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7761323522 eV energy without entropy= -688.7761323522 energy(sigma->0) = -688.77613235 d Force = 0.4529183E-04[-0.953E-05, 0.100E-03] d Energy = 0.4046618E-04 0.483E-05 d Force =-0.3522418E-01[-0.351E-01,-0.353E-01] d Ewald =-0.5650393E-01 0.213E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8044177E-03 (-0.9039159E-02) number of electron 560.0000032 magnetization augmentation part 35.1649387 magnetization free energy = -0.676432544044E+03 energy without entropy= -0.676432544044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1817489E-03 (-0.2059833E-03) number of electron 560.0000032 magnetization augmentation part 35.1638363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 0.8771 free energy = -0.676432725793E+03 energy without entropy= -0.676432725793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1237563E-04 (-0.3451193E-05) number of electron 560.0000032 magnetization augmentation part 35.1633612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 1.0510 2.0025 free energy = -0.676432713417E+03 energy without entropy= -0.676432713417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3503272E-05 (-0.3420032E-05) number of electron 560.0000032 magnetization augmentation part 35.1633612 magnetization free energy = -0.676432709914E+03 energy without entropy= -0.676432709914E+03 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-.325E-09 0.139E-12 0.505E-12 0.284E-12 0.205E-13 -.142E-13 -.124E-13 -.141E-11 0.155E-10 0.569E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38848 0.00000 3.94024 -0.004955 -0.000000 -0.003271 5.53845 0.00000 5.39887 0.004955 -0.000000 0.003271 2.81858 0.00000 8.73506 -0.002853 -0.000000 0.002169 16.10835 0.00000 0.60405 0.002853 -0.000000 -0.002169 22.94405 4.96282 7.83222 0.001882 0.006212 0.001698 15.85831 4.96282 1.23602 -0.001882 0.006212 -0.001698 5.92060 3.12082 1.37145 -0.001882 -0.006212 -0.001698 13.00633 3.12082 7.96766 0.001882 -0.006212 0.001698 9.46346 0.00000 4.66956 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49460 4.04182 4.73727 -0.000000 -0.000000 0.000000 14.43232 4.04182 4.60184 -0.000000 -0.000000 0.000000 19.65051 4.04358 2.12694 0.006931 0.003405 -0.019104 19.15186 4.04358 6.94131 -0.006931 0.003405 0.019104 9.21414 4.04007 7.07674 -0.006931 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-0.000000 -0.009801 5.79483 0.00000 1.65601 -0.010464 -0.000000 0.009801 12.16277 0.00000 8.95450 0.011571 -0.000000 -0.006697 6.76416 0.00000 0.38461 -0.011571 -0.000000 0.006697 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7766223185 eV energy without entropy= -688.7766223185 energy(sigma->0) = -688.77662232 d Force = 0.4685733E-03[ 0.377E-03, 0.560E-03] d Energy = 0.4899662E-03-0.214E-04 d Force = 0.3514526E+00[ 0.353E+00, 0.350E+00] d Ewald = 0.5428231E-01 0.297E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000490 1 .order -0.000478 -0.000570 -0.000386 (g-gl).g = 0.372E-02 g.g = 0.312E-02 gl.gl = 0.255E-02 g(Force) = 0.304E-02 g(Stress)= 0.800E-04 ortho = 0.470E-04 gamma = 1.46074 trial = 0.17848 opt step = 0.55351 (harmonic = 0.55351) maximal distance =0.00533631 next E = -688.777016 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8654285E-03 (-0.3956843E-01) number of electron 560.0000033 magnetization augmentation part 35.1644912 magnetization free energy = -0.676433578846E+03 energy without entropy= -0.676433578846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7688269E-03 (-0.8830557E-03) number of electron 560.0000033 magnetization augmentation part 35.1622712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9051 0.9051 free energy = -0.676434347672E+03 energy without entropy= -0.676434347672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4833416E-04 (-0.1602938E-04) number of electron 560.0000033 magnetization augmentation part 35.1613045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 1.0506 2.0355 free energy = -0.676434299338E+03 energy without entropy= -0.676434299338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1037075E-04 (-0.1451388E-04) number of electron 560.0000033 magnetization augmentation part 35.1613584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 2.2905 0.9469 0.9469 free energy = -0.676434288968E+03 energy without entropy= -0.676434288968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.6453047E-07 (-0.2529452E-05) number of electron 560.0000033 magnetization augmentation part 35.1613584 magnetization free energy = -0.676434288903E+03 energy without entropy= -0.676434288903E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6563 2 -35.6563 3 -35.3243 4 -35.3243 5 -35.1407 6 -35.1407 7 -35.1407 8 -35.1407 9 -39.1533 10 -39.8886 11 -39.1358 12 -39.1358 13 -39.0664 14 -39.0664 15 -39.0664 16 -39.0664 17 -95.1006 18 -95.1006 19 -95.1006 20 -95.1006 21 -94.8945 22 -94.8945 23 -94.8945 24 -94.8945 25 -93.9045 26 -93.9045 27 -93.7308 28 -93.7308 29 -93.3054 30 -93.3054 31 -93.3054 32 -93.3054 33 -74.4417 34 -74.4417 35 -74.4417 36 -74.4417 37 -74.5485 38 -74.5485 39 -74.5485 40 -74.5485 41 -74.6096 42 -74.6096 43 -74.6096 44 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0.525E-06 0.804E+02 0.130E+02 0.301E-12 -.885E+02 -.373E+00 0.000E+00 0.813E+01 -.130E-03 -.349E-07 -.853E-03 ----------------------------------------------------------------------------------------------- -.244E-09 -.186E-09 -.241E-10 0.249E-13 0.187E-12 0.284E-13 0.258E-13 0.142E-13 0.107E-13 0.149E-11 0.161E-10 -.224E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38947 0.00000 3.94010 -0.005953 -0.000000 -0.002352 5.53835 0.00000 5.39991 0.005953 -0.000000 0.002352 2.81823 0.00000 8.73578 -0.001437 -0.000000 0.001201 16.10960 0.00000 0.60423 0.001437 -0.000000 -0.001201 22.94503 4.96301 7.83302 0.000632 0.006747 0.002110 15.85880 4.96301 1.23685 -0.000632 0.006747 -0.002110 5.92080 3.12100 1.37192 -0.000632 -0.006747 -0.002110 13.00703 3.12100 7.96809 0.000632 -0.006747 0.002110 9.46391 0.00000 4.67000 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.49491 4.04200 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0.006825 0.001642 16.17356 3.21477 6.62195 -0.003953 0.006825 -0.001642 6.23556 4.86923 6.75702 -0.003953 -0.006825 -0.001642 12.69226 4.86923 2.58299 0.003953 -0.006825 0.001642 13.13378 0.00000 7.68276 0.009089 -0.000000 -0.007127 5.79404 0.00000 1.65725 -0.009089 -0.000000 0.007127 12.16514 0.00000 8.95490 0.013205 -0.000000 -0.005268 6.76268 0.00000 0.38510 -0.013205 -0.000000 0.005268 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7771782767 eV energy without entropy= -688.7771782767 energy(sigma->0) = -688.77717828 d Force = 0.5037762E-03[ 0.214E-03, 0.793E-03] d Energy = 0.5559582E-03-0.522E-04 d Force = 0.7453893E+00[ 0.750E+00, 0.741E+00] d Ewald = 0.1209316E+00 0.624E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3179276E-03 (-0.5579981E-02) number of electron 560.0000033 magnetization augmentation part 35.1619450 magnetization free energy = -0.676434606895E+03 energy without entropy= -0.676434606895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1123216E-03 (-0.1274574E-03) number of electron 560.0000033 magnetization augmentation part 35.1611648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 0.9121 free energy = -0.676434719217E+03 energy without entropy= -0.676434719217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.6838934E-05 (-0.2036577E-05) number of electron 560.0000033 magnetization augmentation part 35.1611648 magnetization free energy = -0.676434712378E+03 energy without entropy= -0.676434712378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6566 2 -35.6566 3 -35.3257 4 -35.3257 5 -35.1413 6 -35.1413 7 -35.1413 8 -35.1413 9 -39.1534 10 -39.8894 11 -39.1365 12 -39.1365 13 -39.0661 14 -39.0661 15 -39.0661 16 -39.0661 17 -95.1005 18 -95.1005 19 -95.1005 20 -95.1005 21 -94.8951 22 -94.8951 23 -94.8951 24 -94.8951 25 -93.9045 26 -93.9045 27 -93.7322 28 -93.7322 29 -93.3055 30 -93.3055 31 -93.3055 32 -93.3055 33 -74.4406 34 -74.4406 35 -74.4406 36 -74.4406 37 -74.5488 38 -74.5488 39 -74.5488 40 -74.5488 41 -74.6086 42 -74.6086 43 -74.6086 44 -74.6086 45 -74.7659 46 -74.7659 47 -74.7659 48 -74.7659 49 -74.6079 50 -74.6079 51 -74.6079 52 -74.6079 53 -74.5228 54 -74.5228 55 -74.5228 56 -74.5228 57 -74.6678 58 -74.6678 59 -74.6678 60 -74.6678 61 -74.2011 62 -74.2011 63 -74.2011 64 -74.2011 65 -75.7589 66 -75.7589 67 -74.9105 68 -74.9105 69 -75.2510 70 -75.2510 71 -75.2510 72 -75.2510 73 -74.9199 74 -74.9199 75 -74.9199 76 -74.9199 77 -75.1311 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38984 0.00000 3.94004 -0.006415 -0.000000 -0.001974 5.53831 0.00000 5.40030 0.006415 -0.000000 0.001974 2.81809 0.00000 8.73605 -0.000811 -0.000000 0.000838 16.11006 0.00000 0.60430 0.000811 -0.000000 -0.000838 22.94539 4.96308 7.83332 0.000186 0.006933 0.002223 15.85898 4.96308 1.23717 -0.000186 0.006933 -0.002223 5.92087 3.12106 1.37209 -0.000186 -0.006933 -0.002223 13.00729 3.12106 7.96825 0.000186 -0.006933 0.002223 9.46408 0.00000 4.67017 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49503 4.04207 4.73763 -0.000000 -0.000000 0.000000 14.43313 4.04207 4.60271 -0.000000 -0.000000 0.000000 19.65144 4.04550 2.12663 0.002786 -0.007976 -0.008001 19.15293 4.04550 6.94386 -0.002786 -0.007976 0.008001 9.21482 4.03864 7.07878 -0.002786 0.007976 0.008001 9.71334 4.03864 2.26156 0.002786 0.007976 -0.008001 21.31414 5.32208 4.68526 -0.002267 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-0.003574 6.76213 0.00000 0.38529 -0.013709 -0.000000 0.003574 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7772169327 eV energy without entropy= -688.7772169327 energy(sigma->0) = -688.77721693 d Force = 0.3683013E-04[-0.679E-05, 0.805E-04] d Energy = 0.3865603E-04-0.183E-05 d Force = 0.2822471E+00[ 0.283E+00, 0.282E+00] d Ewald = 0.4779974E-01 0.234E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8687380E-03 (-0.1287645E-01) number of electron 560.0000033 magnetization augmentation part 35.1619092 magnetization free energy = -0.676435587955E+03 energy without entropy= -0.676435587955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2364594E-03 (-0.2890274E-03) number of electron 560.0000033 magnetization augmentation part 35.1603928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 0.8702 free energy = -0.676435824414E+03 energy without entropy= -0.676435824414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2064507E-04 (-0.5975675E-05) number of electron 560.0000033 magnetization augmentation part 35.1605967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 1.0868 1.6882 free energy = -0.676435803769E+03 energy without entropy= -0.676435803769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6098213E-05 (-0.5304182E-05) number of electron 560.0000033 magnetization augmentation part 35.1605967 magnetization free energy = -0.676435797671E+03 energy without entropy= -0.676435797671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6567 2 -35.6567 3 -35.3272 4 -35.3272 5 -35.1419 6 -35.1419 7 -35.1419 8 -35.1419 9 -39.1547 10 -39.8896 11 -39.1358 12 -39.1358 13 -39.0660 14 -39.0660 15 -39.0660 16 -39.0660 17 -95.0984 18 -95.0984 19 -95.0984 20 -95.0984 21 -94.8948 22 -94.8948 23 -94.8948 24 -94.8948 25 -93.9066 26 -93.9066 27 -93.7323 28 -93.7323 29 -93.3081 30 -93.3081 31 -93.3081 32 -93.3081 33 -74.4405 34 -74.4405 35 -74.4405 36 -74.4405 37 -74.5459 38 -74.5459 39 -74.5459 40 -74.5459 41 -74.6091 42 -74.6091 43 -74.6091 44 -74.6091 45 -74.7649 46 -74.7649 47 -74.7649 48 -74.7649 49 -74.6069 50 -74.6069 51 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-0.1943 XC(G=0): -8.4925 alpha+bet : -7.6394 Fermi energy: -0.1942989295 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3710 2.00000 2 -28.3710 2.00000 3 -28.0540 2.00000 4 -28.0540 2.00000 5 -27.8682 2.00000 6 -27.8681 2.00000 7 -27.8603 2.00000 8 -27.8602 2.00000 9 -23.5131 2.00000 10 -23.5045 2.00000 11 -23.4533 2.00000 12 -23.4506 2.00000 13 -23.2834 2.00000 14 -23.2755 2.00000 15 -23.2210 2.00000 16 -23.2148 2.00000 17 -20.4756 2.00000 18 -20.4662 2.00000 19 -19.9548 2.00000 20 -19.9366 2.00000 21 -19.9325 2.00000 22 -19.9306 2.00000 23 -19.8664 2.00000 24 -19.8509 2.00000 25 -19.8402 2.00000 26 -19.8339 2.00000 27 -19.7867 2.00000 28 -19.7834 2.00000 29 -19.7646 2.00000 30 -19.7357 2.00000 31 -19.7130 2.00000 32 -19.7083 2.00000 33 -19.6922 2.00000 34 -19.6910 2.00000 35 -19.6839 2.00000 36 -19.6801 2.00000 37 -19.4165 2.00000 38 -19.3830 2.00000 39 -19.3289 2.00000 40 -19.3220 2.00000 41 -19.2938 2.00000 42 -19.2883 2.00000 43 -19.2771 2.00000 44 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6.10607 -0.007445 0.008903 -0.003755 15.33157 2.73717 3.23482 0.007445 0.008903 0.003755 25.26982 5.34718 3.10020 0.007445 -0.008903 0.003755 13.53538 5.34718 5.97145 -0.007445 -0.008903 -0.003755 20.39027 5.88169 1.44017 0.001793 0.007806 0.002490 18.41492 5.88169 7.63147 -0.001793 0.007806 -0.002490 8.47668 2.20266 7.76609 -0.001793 -0.007806 -0.002490 10.45203 2.20266 1.57479 0.001793 -0.007806 0.002490 19.63364 2.20409 6.15375 -0.002969 0.020282 0.000206 19.17156 2.20409 2.91790 0.002969 0.020282 -0.000206 9.23332 5.88026 3.05252 0.002969 -0.020282 -0.000206 9.69539 5.88026 6.28837 -0.002969 -0.020282 0.000206 3.60070 3.01592 3.19484 -0.007546 -0.014176 -0.002549 15.32801 3.01592 6.14604 0.007546 -0.014176 0.002549 25.26625 5.06843 6.01142 0.007546 0.014176 0.002549 13.53894 5.06843 3.06022 -0.007546 0.014176 -0.002549 12.18735 0.00000 7.97390 -0.000662 0.000000 -0.008784 6.74136 0.00000 1.36698 0.000662 0.000000 0.008784 1.77563 0.00000 2.10032 -0.003849 0.000000 -0.008039 17.15308 0.00000 7.24056 0.003849 0.000000 0.008039 0.83174 0.00000 3.29159 0.001820 0.000000 0.007767 18.09697 0.00000 6.04930 -0.001820 0.000000 -0.007767 10.85080 0.00000 7.06630 0.028643 0.000000 0.001507 8.07791 0.00000 2.27458 -0.028643 0.000000 -0.001507 9.34535 0.00000 7.42618 -0.022947 0.000000 -0.000349 9.58337 0.00000 1.91471 0.022947 0.000000 0.000349 4.19308 2.39580 6.84256 -0.000775 -0.003330 0.001815 14.73563 2.39580 2.49833 0.000775 -0.003330 -0.001815 24.67387 5.68855 2.36371 0.000775 0.003330 -0.001815 14.13132 5.68855 6.70794 -0.000775 0.003330 0.001815 3.00994 1.99245 5.83833 0.001563 -0.005891 -0.004057 15.91877 1.99245 3.50255 -0.001563 -0.005891 0.004057 25.85701 6.09190 3.36793 -0.001563 0.005891 0.004057 12.94818 6.09190 5.70371 0.001563 0.005891 -0.004057 21.28703 5.84487 1.02459 -0.000715 -0.000768 0.010169 17.51817 5.84487 8.04705 0.000715 -0.000768 -0.010169 7.57993 2.23948 8.18167 0.000715 0.000768 -0.010169 11.34879 2.23948 1.15921 -0.000715 0.000768 0.010169 20.55969 6.33141 2.30248 -0.005516 -0.006114 0.005500 18.24550 6.33141 6.76916 0.005516 -0.006114 -0.005500 8.30726 1.75294 6.90378 0.005516 0.006114 -0.005500 10.62145 1.75294 2.43710 -0.005516 0.006114 0.005500 20.40630 1.81501 5.69710 -0.006352 -0.009641 0.011323 18.39890 1.81501 3.37454 0.006352 -0.009641 -0.011323 8.46066 6.26934 3.50916 0.006352 0.009641 -0.011323 10.46805 6.26934 5.83172 -0.006352 0.009641 0.011323 19.25400 1.49674 6.71678 -0.011752 -0.008138 -0.017153 19.55119 1.49674 2.35486 0.011752 -0.008138 0.017153 9.61295 6.58761 2.48948 0.011752 0.008138 0.017153 9.31576 6.58761 6.85140 -0.011752 0.008138 -0.017153 3.70690 2.03880 3.08807 0.008936 -0.000641 0.001313 15.22181 2.03880 6.25282 -0.008936 -0.000641 -0.001313 25.16005 6.04555 6.11820 -0.008936 0.000641 -0.001313 13.64514 6.04555 2.95345 0.008936 0.000641 0.001313 22.63145 3.21533 2.44867 -0.000475 0.012891 0.000377 16.17375 3.21533 6.62297 0.000475 0.012891 -0.000377 6.23551 4.86902 6.75759 0.000475 -0.012891 -0.000377 12.69320 4.86902 2.58329 -0.000475 -0.012891 0.000377 13.13547 0.00000 7.68242 0.004766 0.000000 -0.004914 5.79324 0.00000 1.65847 -0.004766 0.000000 0.004914 12.16752 0.00000 8.95522 0.012959 0.000000 -0.005082 6.76119 0.00000 0.38566 -0.012959 0.000000 0.005082 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7777616533 eV energy without entropy= -688.7777616533 energy(sigma->0) = -688.77776165 d Force = 0.5239400E-03[ 0.333E-03, 0.715E-03] d Energy = 0.5447205E-03-0.208E-04 d Force =-0.1239939E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1470606E+01 0.231E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000545 1 .order -0.000529 -0.000723 -0.000335 (g-gl).g = 0.211E-02 g.g = 0.259E-02 gl.gl = 0.312E-02 g(Force) = 0.257E-02 g(Stress)= 0.170E-04 ortho =-0.291E-04 gamma = 0.67587 trial = 0.28164 opt step = 0.52424 (harmonic = 0.52424) maximal distance =0.00361767 next E = -688.777890 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4838360E-03 (-0.9679368E-02) number of electron 560.0000033 magnetization augmentation part 35.1617888 magnetization free energy = -0.676436287605E+03 energy without entropy= -0.676436287605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1865807E-03 (-0.2257006E-03) number of electron 560.0000033 magnetization augmentation part 35.1603723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 0.8718 free energy = -0.676436474186E+03 energy without entropy= -0.676436474186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1646446E-04 (-0.4431830E-05) number of electron 560.0000033 magnetization augmentation part 35.1605647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 1.0695 1.7112 free energy = -0.676436457721E+03 energy without entropy= -0.676436457721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4845228E-05 (-0.4364373E-05) number of electron 560.0000033 magnetization augmentation part 35.1605647 magnetization free energy = -0.676436452876E+03 energy without entropy= -0.676436452876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6573 2 -35.6573 3 -35.3283 4 -35.3283 5 -35.1427 6 -35.1427 7 -35.1427 8 -35.1427 9 -39.1562 10 -39.8891 11 -39.1348 12 -39.1348 13 -39.0661 14 -39.0660 15 -39.0661 16 -39.0660 17 -95.0970 18 -95.0970 19 -95.0970 20 -95.0970 21 -94.8946 22 -94.8946 23 -94.8946 24 -94.8946 25 -93.9082 26 -93.9082 27 -93.7327 28 -93.7327 29 -93.3105 30 -93.3105 31 -93.3105 32 -93.3105 33 -74.4403 34 -74.4403 35 -74.4403 36 -74.4403 37 -74.5424 38 -74.5424 39 -74.5424 40 -74.5424 41 -74.6098 42 -74.6098 43 -74.6098 44 -74.6098 45 -74.7650 46 -74.7650 47 -74.7650 48 -74.7650 49 -74.6054 50 -74.6054 51 -74.6054 52 -74.6054 53 -74.5255 54 -74.5255 55 -74.5255 56 -74.5255 57 -74.6638 58 -74.6638 59 -74.6638 60 -74.6638 61 -74.2021 62 -74.2021 63 -74.2021 64 -74.2021 65 -75.7552 66 -75.7552 67 -74.9169 68 -74.9169 69 -75.2489 70 -75.2489 71 -75.2489 72 -75.2489 73 -74.9226 74 -74.9226 75 -74.9226 76 -74.9226 77 -75.1231 78 -75.1230 79 -75.1231 80 -75.1230 81 -75.0896 82 -75.0896 83 -75.0896 84 -75.0896 85 -75.0453 86 -75.0453 87 -39.0219 88 -39.0219 89 -39.3757 90 -39.3757 91 -38.0313 92 -38.0313 93 -39.0068 94 -39.0068 95 -38.3272 96 -38.3271 97 -38.3272 98 -38.3271 99 -38.8948 100 -38.8948 101 -38.8948 102 -38.8948 103 -38.3234 104 -38.3234 105 -38.3234 106 -38.3234 107 -38.5761 108 -38.5761 109 -38.5761 110 -38.5761 111 -38.8220 112 -38.8220 113 -38.8220 114 -38.8220 115 -38.8003 116 -38.8003 117 -38.8003 118 -38.8003 119 -38.6346 120 -38.6347 121 -38.6346 122 -38.6347 123 -38.3368 124 -38.3368 125 -38.3368 126 -38.3368 127 -38.5508 128 -38.5508 129 -38.7002 130 -38.7002 E-fermi : -0.3134 XC(G=0): -8.4923 alpha+bet : -7.6392 Fermi energy: -0.3133564747 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3716 2.00000 2 -28.3716 2.00000 3 -28.0552 2.00000 4 -28.0551 2.00000 5 -27.8690 2.00000 6 -27.8689 2.00000 7 -27.8611 2.00000 8 -27.8610 2.00000 9 -23.5134 2.00000 10 -23.5048 2.00000 11 -23.4536 2.00000 12 -23.4509 2.00000 13 -23.2851 2.00000 14 -23.2772 2.00000 15 -23.2227 2.00000 16 -23.2166 2.00000 17 -20.4709 2.00000 18 -20.4615 2.00000 19 -19.9554 2.00000 20 -19.9349 2.00000 21 -19.9323 2.00000 22 -19.9319 2.00000 23 -19.8630 2.00000 24 -19.8481 2.00000 25 -19.8370 2.00000 26 -19.8306 2.00000 27 -19.7859 2.00000 28 -19.7791 2.00000 29 -19.7650 2.00000 30 -19.7333 2.00000 31 -19.7124 2.00000 32 -19.7076 2.00000 33 -19.6922 2.00000 34 -19.6909 2.00000 35 -19.6842 2.00000 36 -19.6801 2.00000 37 -19.4174 2.00000 38 -19.3855 2.00000 39 -19.3297 2.00000 40 -19.3209 2.00000 41 -19.2917 2.00000 42 -19.2863 2.00000 43 -19.2783 2.00000 44 -19.2675 2.00000 45 -19.2641 2.00000 46 -19.2580 2.00000 47 -19.1989 2.00000 48 -19.1855 2.00000 49 -19.1822 2.00000 50 -19.1656 2.00000 51 -19.1226 2.00000 52 -19.1199 2.00000 53 -19.0948 2.00000 54 -19.0664 2.00000 55 -19.0532 2.00000 56 -19.0387 2.00000 57 -19.0173 2.00000 58 -19.0140 2.00000 59 -18.9863 2.00000 60 -18.9634 2.00000 61 -18.9298 2.00000 62 -18.9093 2.00000 63 -13.5448 2.00000 64 -13.5433 2.00000 65 -13.2478 2.00000 66 -13.2461 2.00000 67 -13.0449 2.00000 68 -13.0408 2.00000 69 -12.9158 2.00000 70 -12.9116 2.00000 71 -11.8941 2.00000 72 -11.8938 2.00000 73 -11.8570 2.00000 74 -11.8557 2.00000 75 -11.8415 2.00000 76 -11.8414 2.00000 77 -11.5938 2.00000 78 -11.5935 2.00000 79 -11.5438 2.00000 80 -11.5403 2.00000 81 -11.5378 2.00000 82 -11.5370 2.00000 83 -11.4515 2.00000 84 -11.4457 2.00000 85 -11.4043 2.00000 86 -11.3988 2.00000 87 -11.3730 2.00000 88 -11.3710 2.00000 89 -11.3522 2.00000 90 -11.3510 2.00000 91 -11.3507 2.00000 92 -11.3483 2.00000 93 -11.3290 2.00000 94 -11.3287 2.00000 95 -9.6038 2.00000 96 -9.4266 2.00000 97 -9.3859 2.00000 98 -9.3101 2.00000 99 -9.2110 2.00000 100 -9.0228 2.00000 101 -8.9962 2.00000 102 -8.8642 2.00000 103 -8.2519 2.00000 104 -8.2217 2.00000 105 -7.9267 2.00000 106 -7.8854 2.00000 107 -7.8608 2.00000 108 -7.8390 2.00000 109 -7.8069 2.00000 110 -7.7593 2.00000 111 -7.7591 2.00000 112 -7.7260 2.00000 113 -7.6478 2.00000 114 -7.6458 2.00000 115 -7.6149 2.00000 116 -7.5983 2.00000 117 -7.5914 2.00000 118 -7.5321 2.00000 119 -7.4946 2.00000 120 -7.4683 2.00000 121 -7.4079 2.00000 122 -7.3656 2.00000 123 -7.3428 2.00000 124 -7.1834 2.00000 125 -7.1475 2.00000 126 -7.1189 2.00000 127 -7.0984 2.00000 128 -7.0527 2.00000 129 -6.9328 2.00000 130 -6.9068 2.00000 131 -6.7682 2.00000 132 -6.7651 2.00000 133 -6.7520 2.00000 134 -6.7118 2.00000 135 -6.6863 2.00000 136 -6.6327 2.00000 137 -6.5778 2.00000 138 -6.5281 2.00000 139 -6.5006 2.00000 140 -6.4265 2.00000 141 -6.3940 2.00000 142 -6.3536 2.00000 143 -6.2679 2.00000 144 -6.2641 2.00000 145 -6.1354 2.00000 146 -6.1102 2.00000 147 -5.9371 2.00000 148 -5.8915 2.00000 149 -5.5082 2.00000 150 -5.4510 2.00000 151 -5.4448 2.00000 152 -5.4149 2.00000 153 -5.3599 2.00000 154 -5.3472 2.00000 155 -5.0968 2.00000 156 -5.0203 2.00000 157 -5.0161 2.00000 158 -4.8558 2.00000 159 -4.8121 2.00000 160 -4.7589 2.00000 161 -4.7446 2.00000 162 -4.5952 2.00000 163 -4.5935 2.00000 164 -4.5167 2.00000 165 -4.4934 2.00000 166 -4.4707 2.00000 167 -4.3268 2.00000 168 -4.3094 2.00000 169 -3.9052 2.00000 170 -3.8221 2.00000 171 -3.7493 2.00000 172 -3.7251 2.00000 173 -3.6675 2.00000 174 -3.6364 2.00000 175 -3.5920 2.00000 176 -3.5890 2.00000 177 -3.5800 2.00000 178 -3.5511 2.00000 179 -3.5471 2.00000 180 -3.5316 2.00000 181 -3.5277 2.00000 182 -3.4563 2.00000 183 -3.3894 2.00000 184 -3.3778 2.00000 185 -3.3708 2.00000 186 -3.3588 2.00000 187 -3.3201 2.00000 188 -3.2659 2.00000 189 -3.2496 2.00000 190 -3.1987 2.00000 191 -3.1522 2.00000 192 -3.1406 2.00000 193 -3.1242 2.00000 194 -3.0778 2.00000 195 -3.0758 2.00000 196 -3.0364 2.00000 197 -3.0028 2.00000 198 -2.9763 2.00000 199 -2.9623 2.00000 200 -2.9450 2.00000 201 -2.9117 2.00000 202 -2.8135 2.00000 203 -2.7753 2.00000 204 -2.7680 2.00000 205 -2.7457 2.00000 206 -2.7212 2.00000 207 -2.6958 2.00000 208 -2.6605 2.00000 209 -2.5616 2.00000 210 -2.5258 2.00000 211 -2.4808 2.00000 212 -2.4515 2.00000 213 -2.4424 2.00000 214 -2.4021 2.00000 215 -2.3789 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2.00000 266 -0.9612 2.00000 267 -0.9455 2.00000 268 -0.9437 2.00000 269 -0.9262 2.00000 270 -0.9185 2.00000 271 -0.8762 2.00000 272 -0.8570 2.00000 273 -0.8439 2.00000 274 -0.8335 2.00000 275 -0.7371 2.00000 276 -0.7271 2.00000 277 -0.7210 2.00000 278 -0.7091 2.00000 279 -0.5647 2.00000 280 -0.5416 2.00000 281 4.3398 0.00000 282 5.4689 0.00000 283 5.5638 0.00000 284 6.0939 0.00000 285 6.2035 0.00000 286 6.2524 0.00000 287 6.2686 0.00000 288 6.3791 0.00000 289 6.4825 0.00000 290 6.5312 0.00000 291 6.7610 0.00000 292 6.7638 0.00000 293 6.7815 0.00000 294 6.9006 0.00000 295 6.9189 0.00000 296 7.0216 0.00000 297 7.1258 0.00000 298 7.1897 0.00000 299 7.2170 0.00000 300 7.3307 0.00000 301 7.3894 0.00000 302 7.4519 0.00000 303 7.4566 0.00000 304 7.4879 0.00000 305 7.5375 0.00000 306 7.5418 0.00000 307 7.6077 0.00000 308 7.6760 0.00000 309 7.6776 0.00000 310 7.7569 0.00000 311 7.7618 0.00000 312 7.8453 0.00000 313 7.8744 0.00000 314 7.8752 0.00000 315 7.8895 0.00000 316 7.9237 0.00000 317 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7779506755 eV energy without entropy= -688.7779506755 energy(sigma->0) = -688.77795068 d Force = 0.1619990E-03[ 0.373E-04, 0.287E-03] d Energy = 0.1890222E-03-0.270E-04 d Force =-0.1066756E+01[-0.107E+01,-0.107E+01] d Ewald =-0.1265475E+01 0.199E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6814644E-03 (-0.9047158E-02) number of electron 560.0000034 magnetization augmentation part 35.1624414 magnetization free energy = -0.676437139186E+03 energy without entropy= -0.676437139186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1569460E-03 (-0.2059776E-03) number of electron 560.0000034 magnetization augmentation part 35.1616353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.9550 free energy = -0.676437296132E+03 energy without entropy= -0.676437296131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1436379E-04 (-0.5651700E-05) number of electron 560.0000034 magnetization augmentation part 35.1622255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 0.9996 1.8329 free energy = -0.676437281768E+03 energy without entropy= -0.676437281768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.2116743E-05 (-0.4103767E-05) number of electron 560.0000034 magnetization augmentation part 35.1622255 magnetization free energy = -0.676437279651E+03 energy without entropy= -0.676437279651E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6578 2 -35.6578 3 -35.3286 4 -35.3286 5 -35.1425 6 -35.1425 7 -35.1425 8 -35.1425 9 -39.1567 10 -39.8920 11 -39.1347 12 -39.1347 13 -39.0666 14 -39.0666 15 -39.0666 16 -39.0666 17 -95.0960 18 -95.0960 19 -95.0960 20 -95.0960 21 -94.8940 22 -94.8940 23 -94.8940 24 -94.8940 25 -93.9067 26 -93.9067 27 -93.7344 28 -93.7344 29 -93.3107 30 -93.3107 31 -93.3107 32 -93.3107 33 -74.4435 34 -74.4435 35 -74.4435 36 -74.4435 37 -74.5403 38 -74.5403 39 -74.5403 40 -74.5403 41 -74.6080 42 -74.6080 43 -74.6080 44 -74.6080 45 -74.7648 46 -74.7648 47 -74.7648 48 -74.7648 49 -74.6063 50 -74.6063 51 -74.6063 52 -74.6063 53 -74.5268 54 -74.5268 55 -74.5268 56 -74.5268 57 -74.6641 58 -74.6641 59 -74.6641 60 -74.6641 61 -74.1976 62 -74.1976 63 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0.876E-10 -.888E-14 -.253E-13 0.327E-12 -.150E-13 0.000E+00 0.355E-14 -.745E-11 -.142E-11 -.932E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39067 0.00000 3.94001 -0.006434 0.000000 -0.000843 5.53856 0.00000 5.40172 0.006434 0.000000 0.000843 2.81776 0.00000 8.73676 -0.002118 0.000000 0.000670 16.11147 0.00000 0.60498 0.002118 0.000000 -0.000670 22.94644 4.96372 7.83489 0.000681 0.005332 0.003001 15.85930 4.96372 1.23862 -0.000681 0.005332 -0.003001 5.92104 3.12099 1.37273 -0.000681 -0.005332 -0.003001 13.00819 3.12099 7.96900 0.000681 -0.005332 0.003001 9.46461 0.00000 4.67087 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.49549 4.04235 4.73792 0.000000 0.000000 0.000000 14.43374 4.04235 4.60381 0.000000 0.000000 0.000000 19.65211 4.04691 2.12662 0.001935 -0.011817 0.008166 19.15362 4.04691 6.94690 -0.001935 -0.011817 -0.008166 9.21537 4.03779 7.08101 -0.001935 0.011817 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-0.000754 0.000000 0.004654 12.16993 0.00000 8.95536 0.010422 0.000000 -0.008640 6.75930 0.00000 0.38638 -0.010422 0.000000 0.008640 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7785367264 eV energy without entropy= -688.7785367264 energy(sigma->0) = -688.77853673 d Force = 0.5484603E-03[ 0.378E-03, 0.719E-03] d Energy = 0.5860509E-03-0.376E-04 d Force =-0.1571175E+01[-0.157E+01,-0.157E+01] d Ewald =-0.1605060E+01 0.339E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000586 1 .order -0.000552 -0.000721 -0.000383 (g-gl).g = 0.176E-02 g.g = 0.209E-02 gl.gl = 0.259E-02 g(Force) = 0.207E-02 g(Stress)= 0.121E-04 ortho = 0.147E-03 gamma = 0.68042 trial = 0.33016 opt step = 0.70377 (harmonic = 0.70377) maximal distance =0.00381262 next E = -688.778720 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3485732E-03 (-0.1159148E-01) number of electron 560.0000034 magnetization augmentation part 35.1643210 magnetization free energy = -0.676437630341E+03 energy without entropy= -0.676437630341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2022038E-03 (-0.2652877E-03) number of electron 560.0000034 magnetization augmentation part 35.1633654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 0.9562 free energy = -0.676437832545E+03 energy without entropy= -0.676437832545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1859329E-04 (-0.7239173E-05) number of electron 560.0000034 magnetization augmentation part 35.1640113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 0.9962 1.8431 free energy = -0.676437813951E+03 energy without entropy= -0.676437813951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2641995E-05 (-0.5357217E-05) number of electron 560.0000034 magnetization augmentation part 35.1640113 magnetization free energy = -0.676437811309E+03 energy without entropy= -0.676437811309E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6584 2 -35.6584 3 -35.3285 4 -35.3285 5 -35.1418 6 -35.1418 7 -35.1418 8 -35.1418 9 -39.1571 10 -39.8961 11 -39.1347 12 -39.1347 13 -39.0676 14 -39.0676 15 -39.0676 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9.31073 6.58684 6.84936 -0.004722 -0.013213 -0.030422 3.70739 2.04031 3.08860 0.008445 -0.019646 -0.002696 15.22189 2.04031 6.25357 -0.008445 -0.019646 0.002696 25.16003 6.04460 6.11975 -0.008445 0.019646 0.002696 13.64553 6.04460 2.95477 0.008445 0.019646 -0.002696 22.63210 3.21687 2.45000 -0.002471 0.011170 -0.001342 16.17346 3.21687 6.62451 0.002471 0.011170 0.001342 6.23532 4.86804 6.75834 0.002471 -0.011170 0.001342 12.69396 4.86804 2.58383 -0.002471 -0.011170 -0.001342 13.13764 0.00000 7.68165 0.000204 -0.000000 -0.005531 5.79163 0.00000 1.66052 -0.000204 0.000000 0.005531 12.17120 0.00000 8.95535 0.008230 0.000000 -0.011657 6.75807 0.00000 0.38682 -0.008230 0.000000 0.011657 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7787955257 eV energy without entropy= -688.7787955257 energy(sigma->0) = -688.77879553 d Force = 0.2115284E-03[-0.451E-05, 0.428E-03] d Energy = 0.2587992E-03-0.473E-04 d Force =-0.1776241E+01[-0.178E+01,-0.178E+01] d Ewald =-0.1814561E+01 0.383E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9642689E-03 (-0.8602657E-02) number of electron 560.0000035 magnetization augmentation part 35.1659263 magnetization free energy = -0.676438778220E+03 energy without entropy= -0.676438778220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1562035E-03 (-0.1945382E-03) number of electron 560.0000035 magnetization augmentation part 35.1643987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 1.0688 free energy = -0.676438934424E+03 energy without entropy= -0.676438934424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1406854E-04 (-0.4573959E-05) number of electron 560.0000035 magnetization augmentation part 35.1639147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 1.0163 1.9403 free energy = -0.676438920355E+03 energy without entropy= -0.676438920355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1054992E-05 (-0.3050383E-05) number of electron 560.0000035 magnetization augmentation part 35.1639147 magnetization free energy = -0.676438919300E+03 energy without entropy= -0.676438919300E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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----------------------------------------------------------------------------------- 13.39064 0.00000 3.94004 -0.006629 -0.000000 -0.000918 5.53884 0.00000 5.40267 0.006629 -0.000000 0.000918 2.81746 0.00000 8.73724 -0.000938 -0.000000 0.000543 16.11201 0.00000 0.60548 0.000938 -0.000000 -0.000543 22.94659 4.96447 7.83611 0.000220 0.004782 0.003926 15.85908 4.96447 1.23952 -0.000220 0.004782 -0.003926 5.92098 3.12084 1.37307 -0.000220 -0.004782 -0.003926 13.00849 3.12084 7.96965 0.000220 -0.004782 0.003926 9.46474 0.00000 4.67136 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.49569 4.04266 4.73813 -0.000000 -0.000000 0.000000 14.43379 4.04266 4.60459 -0.000000 -0.000000 0.000000 19.65212 4.04748 2.12699 0.001608 -0.006390 0.014213 19.15355 4.04748 6.94864 -0.001608 -0.006390 -0.014213 9.21545 4.03783 7.08219 -0.001608 0.006390 -0.014213 9.71402 4.03783 2.26053 0.001608 0.006390 0.014213 21.31533 5.32442 4.68874 -0.010164 -0.005999 0.001034 17.49034 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0.000834 0.007461 18.39975 1.81313 3.37284 0.004889 0.000834 -0.007461 8.46165 6.27219 3.50638 0.004889 -0.000834 -0.007461 10.46782 6.27219 5.83634 -0.004889 -0.000834 0.007461 19.24727 1.49858 6.71488 -0.010961 0.006667 -0.022314 19.55840 1.49858 2.36075 0.010961 0.006667 0.022314 9.62030 6.58674 2.49430 0.010961 -0.006667 0.022314 9.30917 6.58674 6.84842 -0.010961 -0.006667 -0.022314 3.70770 2.04060 3.08877 0.005399 -0.014824 -0.003679 15.22178 2.04060 6.25395 -0.005399 -0.014824 0.003679 25.15987 6.04472 6.12040 -0.005399 0.014824 0.003679 13.64579 6.04472 2.95523 0.005399 0.014824 -0.003679 22.63222 3.21763 2.45051 -0.001507 0.007866 -0.001057 16.17345 3.21763 6.62512 0.001507 0.007866 0.001057 6.23535 4.86768 6.75866 0.001507 -0.007866 0.001057 12.69412 4.86768 2.58406 -0.001507 -0.007866 -0.001057 13.13831 0.00000 7.68147 0.001893 -0.000000 -0.006692 5.79116 0.00000 1.66124 -0.001893 -0.000000 0.006692 12.17248 0.00000 8.95534 0.005977 -0.000000 -0.008667 6.75700 0.00000 0.38738 -0.005977 -0.000000 0.008667 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7792953129 eV energy without entropy= -688.7792953129 energy(sigma->0) = -688.77929531 d Force = 0.4502440E-03[ 0.336E-03, 0.564E-03] d Energy = 0.4997872E-03-0.495E-04 d Force = 0.1906372E+00[ 0.191E+00, 0.190E+00] d Ewald =-0.1768098E+00 0.367E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000500 1 .order -0.000467 -0.000583 -0.000350 (g-gl).g = 0.240E-02 g.g = 0.217E-02 gl.gl = 0.209E-02 g(Force) = 0.213E-02 g(Stress)= 0.425E-04 ortho = 0.127E-04 gamma = 1.15215 trial = 0.26643 opt step = 0.66760 (harmonic = 0.66760) maximal distance =0.00431905 next E = -688.779526 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9146704E-03 (-0.1951821E-01) number of electron 560.0000036 magnetization augmentation part 35.1666244 magnetization free energy = -0.676439835026E+03 energy without entropy= -0.676439835026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3543283E-03 (-0.4384420E-03) number of electron 560.0000036 magnetization augmentation part 35.1645086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 1.0690 free energy = -0.676440189354E+03 energy without entropy= -0.676440189354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3427557E-04 (-0.1028728E-04) number of electron 560.0000036 magnetization augmentation part 35.1637749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 1.0223 1.9346 free energy = -0.676440155078E+03 energy without entropy= -0.676440155078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3634072E-05 (-0.6737311E-05) number of electron 560.0000036 magnetization augmentation part 35.1637749 magnetization free energy = -0.676440151444E+03 energy without entropy= -0.676440151444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6602 2 -35.6602 3 -35.3320 4 -35.3320 5 -35.1435 6 -35.1435 7 -35.1435 8 -35.1435 9 -39.1581 10 -39.9011 11 -39.1382 12 -39.1382 13 -39.0648 14 -39.0648 15 -39.0648 16 -39.0648 17 -95.0956 18 -95.0956 19 -95.0956 20 -95.0956 21 -94.8961 22 -94.8961 23 -94.8961 24 -94.8961 25 -93.9074 26 -93.9074 27 -93.7409 28 -93.7409 29 -93.3097 30 -93.3097 31 -93.3097 32 -93.3097 33 -74.4416 34 -74.4416 35 -74.4416 36 -74.4416 37 -74.5350 38 -74.5350 39 -74.5350 40 -74.5350 41 -74.6038 42 -74.6038 43 -74.6038 44 -74.6038 45 -74.7644 46 -74.7644 47 -74.7644 48 -74.7644 49 -74.6089 50 -74.6089 51 -74.6089 52 -74.6089 53 -74.5294 54 -74.5294 55 -74.5294 56 -74.5294 57 -74.6691 58 -74.6691 59 -74.6691 60 -74.6691 61 -74.2015 62 -74.2016 63 -74.2015 64 -74.2016 65 -75.7640 66 -75.7640 67 -74.9146 68 -74.9146 69 -75.2534 70 -75.2534 71 -75.2534 72 -75.2534 73 -74.9217 74 -74.9217 75 -74.9217 76 -74.9217 77 -75.1187 78 -75.1187 79 -75.1187 80 -75.1187 81 -75.0927 82 -75.0928 83 -75.0927 84 -75.0928 85 -75.0455 86 -75.0455 87 -39.0469 88 -39.0469 89 -39.3808 90 -39.3808 91 -38.0295 92 -38.0295 93 -38.9995 94 -38.9995 95 -38.3435 96 -38.3435 97 -38.3435 98 -38.3435 99 -38.8946 100 -38.8946 101 -38.8946 102 -38.8946 103 -38.3283 104 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0.002911 -0.010365 3.70816 2.04103 3.08904 0.000721 -0.007743 -0.005056 15.22161 2.04103 6.25451 -0.000721 -0.007743 0.005056 25.15965 6.04490 6.12139 -0.000721 0.007743 0.005056 13.64619 6.04490 2.95592 0.000721 0.007743 -0.005056 22.63240 3.21879 2.45128 -0.000494 0.002872 -0.000748 16.17343 3.21879 6.62603 0.000494 0.002872 0.000748 6.23540 4.86715 6.75915 0.000494 -0.002872 0.000748 12.69437 4.86715 2.58440 -0.000494 -0.002872 -0.000748 13.13931 0.00000 7.68120 0.004301 -0.000000 -0.008405 5.79046 0.00000 1.66234 -0.004301 -0.000000 0.008405 12.17439 0.00000 8.95532 0.002475 -0.000000 -0.004253 6.75538 0.00000 0.38822 -0.002475 -0.000000 0.004253 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7796110835 eV energy without entropy= -688.7796110835 energy(sigma->0) = -688.77961108 d Force = 0.2389348E-03[-0.285E-04, 0.506E-03] d Energy = 0.3157706E-03-0.768E-04 d Force = 0.2893523E+00[ 0.291E+00, 0.288E+00] d Ewald =-0.2639076E+00 0.553E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1391454E-02 (-0.1265107E-01) number of electron 560.0000037 magnetization augmentation part 35.1648265 magnetization free energy = -0.676441546532E+03 energy without entropy= -0.676441546532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2301525E-03 (-0.2783625E-03) number of electron 560.0000037 magnetization augmentation part 35.1624903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0505 1.0505 free energy = -0.676441776685E+03 energy without entropy= -0.676441776685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2227601E-04 (-0.7289964E-05) number of electron 560.0000037 magnetization augmentation part 35.1614660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 1.0575 2.0304 free energy = -0.676441754409E+03 energy without entropy= -0.676441754409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1108136E-05 (-0.3937878E-05) number of electron 560.0000037 magnetization augmentation part 35.1614660 magnetization free energy = -0.676441753301E+03 energy without entropy= -0.676441753301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6608 2 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9.20840 -0.005814 -0.001945 0.009411 21.79879 2.74105 -0.12944 0.005814 -0.001945 -0.009411 11.86044 5.34543 0.00323 0.005814 0.001945 -0.009411 7.07036 5.34543 9.34107 -0.005814 0.001945 0.009411 3.94260 0.00000 2.47850 0.004510 -0.000000 -0.001009 14.98820 0.00000 6.86580 -0.004510 -0.000000 0.001009 1.96713 0.00000 5.54083 0.000249 -0.000000 0.003073 16.96367 0.00000 3.80347 -0.000249 -0.000000 -0.003073 23.42072 6.29672 1.00874 0.000055 0.005240 -0.002173 15.38678 6.29672 8.07022 -0.000055 0.005240 0.002173 5.44843 1.78976 8.20289 -0.000055 -0.005240 0.002173 13.48237 1.78976 1.14141 0.000055 -0.005240 -0.002173 20.36275 3.80401 8.56778 -0.006020 -0.009918 0.012360 18.44475 3.80401 0.51118 0.006020 -0.009918 -0.012360 8.50640 4.28247 0.64385 0.006020 0.009918 -0.012360 10.42440 4.28247 8.70045 -0.006020 0.009918 0.012360 20.91267 4.25188 3.76874 0.004655 -0.005415 -0.011422 17.89483 4.25188 5.31022 -0.004655 -0.005415 0.011422 7.95648 3.83460 5.44289 -0.004655 0.005415 0.011422 10.97432 3.83460 3.90141 0.004655 0.005415 -0.011422 20.74469 5.10068 6.03786 0.005882 0.003979 0.002538 18.06281 5.10068 3.04110 -0.005882 0.003979 -0.002538 8.12446 2.98580 3.17377 -0.005882 -0.003979 -0.002538 10.80634 2.98580 6.17053 0.005882 -0.003979 0.002538 20.87085 6.65768 4.14326 0.013394 -0.002843 0.013308 17.93665 6.65768 4.93569 -0.013394 -0.002843 -0.013308 7.99830 1.42880 5.06836 -0.013394 0.002843 -0.013308 10.93250 1.42880 4.27593 0.013394 0.002843 0.013308 20.33672 1.39953 9.03486 -0.004770 0.001908 0.008331 18.47078 1.39953 0.04409 0.004770 0.001908 -0.008331 8.53243 6.68695 0.17676 0.004770 -0.001908 -0.008331 10.39837 6.68695 9.16753 -0.004770 -0.001908 0.008331 21.30176 3.02167 1.25547 0.000036 0.004609 -0.014799 17.50574 3.02167 7.82349 -0.000036 0.004609 0.014799 7.56739 5.06481 7.95615 -0.000036 -0.004609 0.014799 11.36341 5.06481 1.38814 0.000036 -0.004609 -0.014799 22.80591 5.39395 4.79312 -0.022828 0.010650 -0.000337 16.00159 5.39395 4.28583 0.022828 0.010650 0.000337 6.06324 2.69253 4.41850 0.022828 -0.010650 0.000337 12.86756 2.69253 4.92579 -0.022828 -0.010650 -0.000337 3.39287 2.69553 0.10826 0.015512 0.000514 0.012419 15.53793 2.69553 9.23603 -0.015512 0.000514 -0.012419 25.47628 5.39094 9.10336 -0.015512 -0.000514 -0.012419 13.33122 5.39094 -0.02441 0.015512 -0.000514 0.012419 0.80450 0.00000 2.31228 0.002313 -0.000000 -0.009015 18.12630 0.00000 7.03201 -0.002313 -0.000000 0.009015 9.94062 0.00000 6.66065 0.007800 -0.000000 -0.009884 8.99018 0.00000 2.68364 -0.007800 -0.000000 0.009884 3.59430 2.73637 6.10440 -0.004543 0.011341 -0.006411 15.33650 2.73637 3.23989 0.004543 0.011341 0.006411 25.27485 5.35011 3.10722 0.004543 -0.011341 0.006411 13.53265 5.35011 5.97174 -0.004543 -0.011341 -0.006411 20.39175 5.88546 1.44507 -0.001619 0.000453 -0.001609 18.41575 5.88546 7.63389 0.001619 0.000453 0.001609 8.47740 2.20102 7.76656 0.001619 -0.000453 0.001609 10.45340 2.20102 1.57773 -0.001619 -0.000453 -0.001609 19.63455 2.20828 6.15939 0.001677 -0.000117 -0.004923 19.17295 2.20828 2.91957 -0.001677 -0.000117 0.004923 9.23460 5.87820 3.05224 -0.001677 0.000117 0.004923 9.69620 5.87820 6.29206 0.001677 0.000117 -0.004923 3.60270 3.01874 3.19349 -0.000538 -0.005785 0.004175 15.32810 3.01874 6.15080 0.000538 -0.005785 -0.004175 25.26645 5.06773 6.01813 0.000538 0.005785 -0.004175 13.54105 5.06773 3.06082 -0.000538 0.005785 0.004175 12.19302 0.00000 7.97396 0.006581 -0.000000 -0.006320 6.73778 0.00000 1.37033 -0.006581 -0.000000 0.006320 1.77456 0.00000 2.10061 0.001176 -0.000000 0.009349 17.15624 0.00000 7.24368 -0.001176 -0.000000 -0.009349 0.83573 0.00000 3.29792 0.017599 -0.000000 0.011258 18.09507 0.00000 6.04637 -0.017599 -0.000000 -0.011258 10.85541 0.00000 7.06639 -0.007922 -0.000000 0.021144 8.07539 0.00000 2.27790 0.007922 -0.000000 -0.021144 9.34690 0.00000 7.43079 0.010333 -0.000000 -0.003012 9.58390 0.00000 1.91351 -0.010333 -0.000000 0.003012 4.18948 2.39604 6.84135 0.008255 -0.004508 0.010321 14.74132 2.39604 2.50294 -0.008255 -0.004508 -0.010321 24.67967 5.69044 2.37027 -0.008255 0.004508 -0.010321 14.12783 5.69044 6.70868 0.008255 0.004508 0.010321 3.00890 1.99027 5.83689 -0.005469 -0.002860 -0.009315 15.92190 1.99027 3.50740 0.005469 -0.002860 0.009315 25.86025 6.09621 3.37474 0.005469 0.002860 0.009315 12.94725 6.09621 5.70422 -0.005469 0.002860 -0.009315 21.29032 5.84908 1.03334 0.001744 0.001473 0.009917 17.51718 5.84908 8.04562 -0.001744 0.001473 -0.009917 7.57883 2.23740 8.17829 -0.001744 -0.001473 -0.009917 11.35197 2.23740 1.16601 0.001744 -0.001473 0.009917 20.55663 6.33562 2.30803 -0.001919 -0.010139 0.006443 18.25087 6.33562 6.77093 0.001919 -0.010139 -0.006443 8.31252 1.75086 6.90360 0.001919 0.010139 -0.006443 10.61828 1.75086 2.44069 -0.001919 0.010139 0.006443 20.40618 1.81209 5.70720 0.003338 0.004179 0.000400 18.40132 1.81209 3.37176 -0.003338 0.004179 -0.000400 8.46297 6.27439 3.50443 -0.003338 -0.004179 -0.000400 10.46783 6.27439 5.83986 0.003338 -0.004179 0.000400 19.24343 1.49993 6.71310 -0.026488 -0.011303 -0.001811 19.56407 1.49993 2.36586 0.026488 -0.011303 0.001811 9.62572 6.58655 2.49852 0.026488 0.011303 0.001811 9.30508 6.58655 6.84577 -0.026488 0.011303 -0.001811 3.70870 2.04127 3.08917 -0.003366 0.005944 -0.005248 15.22210 2.04127 6.25512 0.003366 0.005944 0.005248 25.16045 6.04521 6.12245 0.003366 -0.005944 0.005248 13.64705 6.04521 2.95651 -0.003366 -0.005944 -0.005248 22.63340 3.21976 2.45209 0.005820 -0.001839 0.002267 16.17410 3.21976 6.62686 -0.005820 -0.001839 -0.002267 6.23575 4.86672 6.75953 -0.005820 0.001839 -0.002267 12.69505 4.86672 2.58476 0.005820 0.001839 0.002267 13.14073 0.00000 7.68092 0.006685 -0.000000 -0.009475 5.79007 0.00000 1.66337 -0.006685 -0.000000 0.009475 12.17648 0.00000 8.95528 0.000454 -0.000000 -0.001041 6.75432 0.00000 0.38901 -0.000454 -0.000000 0.001041 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7801474611 eV energy without entropy= -688.7801474611 energy(sigma->0) = -688.78014746 d Force = 0.4824263E-03[ 0.310E-03, 0.655E-03] d Energy = 0.5363776E-03-0.540E-04 d Force = 0.1239879E+01[ 0.124E+01, 0.124E+01] d Ewald = 0.6425638E+00 0.597E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000536 1 .order -0.000493 -0.000678 -0.000308 (g-gl).g = 0.214E-02 g.g = 0.216E-02 gl.gl = 0.217E-02 g(Force) = 0.212E-02 g(Stress)= 0.464E-04 ortho =-0.438E-04 gamma = 0.98208 trial = 0.31989 opt step = 0.45299 (harmonic = 0.58578) maximal distance =0.00332105 next E = -688.780215 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5203091E-03 (-0.2196942E-02) number of electron 560.0000037 magnetization augmentation part 35.1621912 magnetization free energy = -0.676442274718E+03 energy without entropy= -0.676442274718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4033716E-04 (-0.4862732E-04) number of electron 560.0000037 magnetization augmentation part 35.1612883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 1.0748 free energy = -0.676442315055E+03 energy without entropy= -0.676442315055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3870169E-05 (-0.1189580E-05) number of electron 560.0000037 magnetization augmentation part 35.1612883 magnetization free energy = -0.676442311185E+03 energy without entropy= -0.676442311185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6613 2 -35.6613 3 -35.3328 4 -35.3328 5 -35.1442 6 -35.1442 7 -35.1442 8 -35.1442 9 -39.1607 10 -39.9016 11 -39.1391 12 -39.1391 13 -39.0666 14 -39.0666 15 -39.0666 16 -39.0666 17 -95.0970 18 -95.0970 19 -95.0970 20 -95.0970 21 -94.8985 22 -94.8985 23 -94.8985 24 -94.8985 25 -93.9103 26 -93.9103 27 -93.7425 28 -93.7425 29 -93.3108 30 -93.3108 31 -93.3108 32 -93.3108 33 -74.4476 34 -74.4476 35 -74.4476 36 -74.4476 37 -74.5357 38 -74.5357 39 -74.5357 40 -74.5357 41 -74.6075 42 -74.6075 43 -74.6075 44 -74.6075 45 -74.7666 46 -74.7666 47 -74.7666 48 -74.7666 49 -74.6084 50 -74.6084 51 -74.6084 52 -74.6084 53 -74.5349 54 -74.5349 55 -74.5349 56 -74.5349 57 -74.6675 58 -74.6675 59 -74.6675 60 -74.6675 61 -74.1967 62 -74.1967 63 -74.1967 64 -74.1967 65 -75.7638 66 -75.7638 67 -74.9114 68 -74.9114 69 -75.2543 70 -75.2543 71 -75.2543 72 -75.2543 73 -74.9203 74 -74.9203 75 -74.9203 76 -74.9203 77 -75.1192 78 -75.1192 79 -75.1192 80 -75.1192 81 -75.0927 82 -75.0927 83 -75.0927 84 -75.0927 85 -75.0467 86 -75.0467 87 -39.0356 88 -39.0356 89 -39.3801 90 -39.3801 91 -38.0259 92 -38.0259 93 -38.9971 94 -38.9971 95 -38.3438 96 -38.3438 97 -38.3438 98 -38.3438 99 -38.9019 100 -38.9019 101 -38.9019 102 -38.9019 103 -38.3229 104 -38.3228 105 -38.3229 106 -38.3228 107 -38.5748 108 -38.5748 109 -38.5748 110 -38.5748 111 -38.8230 112 -38.8229 113 -38.8230 114 -38.8229 115 -38.7950 116 -38.7950 117 -38.7950 118 -38.7950 119 -38.6384 120 -38.6384 121 -38.6384 122 -38.6384 123 -38.3360 124 -38.3360 125 -38.3360 126 -38.3360 127 -38.5521 128 -38.5521 129 -38.7049 130 -38.7049 E-fermi : -0.1985 XC(G=0): -8.4910 alpha+bet : -7.6373 Fermi energy: -0.1985095411 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3755 2.00000 2 -28.3755 2.00000 3 -28.0595 2.00000 4 -28.0595 2.00000 5 -27.8703 2.00000 6 -27.8703 2.00000 7 -27.8625 2.00000 8 -27.8624 2.00000 9 -23.5093 2.00000 10 -23.5007 2.00000 11 -23.4494 2.00000 12 -23.4467 2.00000 13 -23.2881 2.00000 14 -23.2802 2.00000 15 -23.2257 2.00000 16 -23.2196 2.00000 17 -20.4800 2.00000 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19.24284 1.50017 6.71277 -0.028959 -0.014813 0.001682 19.56535 1.50017 2.36687 0.028959 -0.014813 -0.001682 9.62687 6.58654 2.49935 0.028959 0.014813 -0.001682 9.30436 6.58654 6.84525 -0.028959 0.014813 0.001682 3.70893 2.04137 3.08923 -0.005036 0.011373 -0.005350 15.22230 2.04137 6.25537 0.005036 0.011373 0.005350 25.16078 6.04534 6.12289 0.005036 -0.011373 0.005350 13.64741 6.04534 2.95675 -0.005036 -0.011373 -0.005350 22.63381 3.22016 2.45243 0.008430 -0.003765 0.003509 16.17438 3.22016 6.62721 -0.008430 -0.003765 -0.003509 6.23590 4.86654 6.75969 -0.008430 0.003765 -0.003509 12.69533 4.86654 2.58491 0.008430 0.003765 0.003509 13.14132 0.00000 7.68080 0.007431 -0.000000 -0.009821 5.78990 0.00000 1.66380 -0.007431 -0.000000 0.009821 12.17734 0.00000 8.95526 -0.000397 -0.000000 0.000414 6.75388 0.00000 0.38934 0.000397 -0.000000 -0.000414 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7802618526 eV energy without entropy= -688.7802618526 energy(sigma->0) = -688.78026185 d Force = 0.1068446E-03[ 0.846E-04, 0.129E-03] d Energy = 0.1143915E-03-0.755E-05 d Force = 0.5165226E+00[ 0.517E+00, 0.516E+00] d Ewald = 0.2680377E+00 0.248E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7798949E-03 (-0.8665245E-02) number of electron 560.0000037 magnetization augmentation part 35.1616801 magnetization free energy = -0.676443094950E+03 energy without entropy= -0.676443094950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1505001E-03 (-0.1847056E-03) number of electron 560.0000037 magnetization augmentation part 35.1597942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 1.0771 free energy = -0.676443245450E+03 energy without entropy= -0.676443245450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1512879E-04 (-0.4934725E-05) number of electron 560.0000037 magnetization augmentation part 35.1589482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5742 1.0506 2.0978 free energy = -0.676443230321E+03 energy without entropy= -0.676443230321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.1001012E-05 (-0.2653106E-05) number of electron 560.0000037 magnetization augmentation part 35.1589482 magnetization free energy = -0.676443229320E+03 energy without entropy= -0.676443229320E+03 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0.000000 0.010878 12.17908 0.00000 8.95523 -0.002022 0.000000 0.003024 6.75301 0.00000 0.39000 0.002022 0.000000 -0.003024 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7802927958 eV energy without entropy= -688.7802927958 energy(sigma->0) = -688.78029280 d Force = 0.3689395E-04[-0.955E-04, 0.169E-03] d Energy = 0.3094319E-04 0.595E-05 d Force = 0.1034233E+01[ 0.104E+01, 0.103E+01] d Ewald = 0.5373034E+00 0.497E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3960132E-03 (-0.1661771E-02) number of electron 560.0000037 magnetization augmentation part 35.1590212 magnetization free energy = -0.676442834308E+03 energy without entropy= -0.676442834308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2804067E-04 (-0.3545909E-04) number of electron 560.0000037 magnetization augmentation part 35.1600043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 1.0481 free energy = -0.676442862349E+03 energy without entropy= -0.676442862349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3901347E-05 (-0.8175241E-06) number of electron 560.0000037 magnetization augmentation part 35.1600043 magnetization free energy = -0.676442858447E+03 energy without entropy= -0.676442858447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6609 2 -35.6609 3 -35.3320 4 -35.3320 5 -35.1435 6 -35.1435 7 -35.1435 8 -35.1435 9 -39.1623 10 -39.9016 11 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6.71240 -0.032082 -0.018793 0.005643 19.56680 1.50044 2.36801 0.032082 -0.018793 -0.005643 9.62817 6.58652 2.50028 0.032082 0.018793 -0.005643 9.30354 6.58652 6.84467 -0.032082 0.018793 0.005643 3.70919 2.04148 3.08929 -0.006907 0.018116 -0.005480 15.22253 2.04148 6.25566 0.006907 0.018116 0.005480 25.16115 6.04548 6.12339 0.006907 -0.018116 0.005480 13.64781 6.04548 2.95702 -0.006907 -0.018116 -0.005480 22.63428 3.22062 2.45281 0.011755 -0.005882 0.004906 16.17469 3.22062 6.62760 -0.011755 -0.005882 -0.004906 6.23606 4.86634 6.75987 -0.011755 0.005882 -0.004906 12.69565 4.86634 2.58508 0.011755 0.005882 0.004906 13.14199 0.00000 7.68067 0.009004 0.000000 -0.010570 5.78972 0.00000 1.66429 -0.009004 0.000000 0.010570 12.17832 0.00000 8.95524 -0.001007 -0.000000 0.001879 6.75339 0.00000 0.38971 0.001007 0.000000 -0.001879 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7803099584 eV energy without entropy= -688.7803099584 energy(sigma->0) = -688.78030996 d Force = 0.1411357E-04[-0.135E-04, 0.418E-04] d Energy = 0.1716258E-04-0.305E-05 d Force =-0.4524350E+00[-0.452E+00,-0.453E+00] d Ewald =-0.2351505E+00-0.217E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7783310E-03 (-0.1023131E-01) number of electron 560.0000037 magnetization augmentation part 35.1605135 magnetization free energy = -0.676443640680E+03 energy without entropy= -0.676443640680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1821113E-03 (-0.2043084E-03) number of electron 560.0000037 magnetization augmentation part 35.1600233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 0.9230 free energy = -0.676443822791E+03 energy without entropy= -0.676443822791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1215342E-04 (-0.3985499E-05) number of electron 560.0000037 magnetization augmentation part 35.1599649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 1.0267 1.9423 free energy = -0.676443810638E+03 energy without entropy= -0.676443810638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1393877E-05 (-0.2980067E-05) number of electron 560.0000037 magnetization augmentation part 35.1599649 magnetization free energy = -0.676443809244E+03 energy without entropy= -0.676443809244E+03 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0.227E-09 0.130E-12 0.287E-12 0.369E-12 0.711E-14 0.622E-14 -.178E-14 -.920E-11 -.980E-11 -.491E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39117 0.00000 3.94052 -0.006410 0.000000 -0.000798 5.54067 0.00000 5.40497 0.006410 0.000000 0.000798 2.81733 0.00000 8.73828 0.000305 0.000000 -0.000920 16.11451 0.00000 0.60721 -0.000305 0.000000 0.000920 22.94895 4.96690 7.83994 -0.001510 0.002748 0.004253 15.85991 4.96690 1.24174 0.001510 0.002748 -0.004253 5.92140 3.12040 1.37365 0.001510 -0.002748 -0.004253 13.01044 3.12040 7.97184 -0.001510 -0.002748 0.004253 9.46592 0.00000 4.67274 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.49666 4.04365 4.73870 -0.000000 0.000000 -0.000000 14.43517 4.04365 4.60679 -0.000000 0.000000 -0.000000 19.65383 4.04869 2.12984 -0.002373 0.004999 0.010781 19.15502 4.04869 6.95183 0.002373 0.004999 -0.010781 9.21651 4.03861 7.08374 0.002373 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21.30230 3.02241 1.25749 0.002891 0.005194 -0.020218 17.50656 3.02241 7.82418 -0.002891 0.005194 0.020218 7.56804 5.06489 7.95609 -0.002891 -0.005194 0.020218 11.36379 5.06489 1.38940 0.002891 -0.005194 -0.020218 22.80663 5.39468 4.79450 -0.023143 0.006642 -0.002419 16.00223 5.39468 4.28718 0.023143 0.006642 0.002419 6.06372 2.69262 4.41908 0.023143 -0.006642 0.002419 12.86812 2.69262 4.92640 -0.023143 -0.006642 -0.002419 3.39357 2.69599 0.10875 -0.017380 0.000502 0.009178 15.53827 2.69599 9.23674 0.017380 0.000502 -0.009178 25.47678 5.39131 9.10484 0.017380 -0.000502 -0.009178 13.33208 5.39131 -0.02316 -0.017380 -0.000502 0.009178 0.80443 0.00000 2.31408 0.026023 0.000000 0.002008 18.12741 0.00000 7.03141 -0.026023 -0.000000 -0.002008 9.94202 0.00000 6.66225 0.003635 0.000000 -0.017586 8.98982 0.00000 2.68324 -0.003635 0.000000 0.017586 3.59331 2.73621 6.10384 0.009252 0.014153 0.003845 15.33853 2.73621 3.24165 -0.009252 0.014153 -0.003845 25.27704 5.35110 3.10975 -0.009252 -0.014153 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0.002931 0.010811 -0.002804 10.61741 1.75079 2.44230 -0.002931 0.010811 0.002804 20.40639 1.81137 5.71074 0.015152 0.001504 -0.007475 18.40247 1.81137 3.37094 -0.015152 0.001504 0.007475 8.46396 6.27593 3.50284 -0.015152 -0.001504 0.007475 10.46788 6.27593 5.84265 0.015152 -0.001504 -0.007475 19.23970 1.50071 6.71162 -0.028887 -0.011721 0.001631 19.56916 1.50071 2.37006 0.028887 -0.011721 -0.001631 9.63065 6.58659 2.50196 0.028887 0.011721 -0.001631 9.30119 6.58659 6.84353 -0.028887 0.011721 0.001631 3.70943 2.04187 3.08931 -0.008527 0.014414 -0.006692 15.22240 2.04187 6.25617 0.008527 0.014414 0.006692 25.16091 6.04544 6.12427 0.008527 -0.014414 0.006692 13.64794 6.04544 2.95741 -0.008527 -0.014414 -0.006692 22.63439 3.22137 2.45349 0.009993 -0.008328 0.003459 16.17447 3.22137 6.62818 -0.009993 -0.008328 -0.003459 6.23596 4.86593 6.76009 -0.009993 0.008328 -0.003459 12.69588 4.86593 2.58540 0.009993 0.008328 0.003459 13.14282 0.00000 7.68018 0.011197 0.000000 -0.011148 5.78902 0.00000 1.66531 -0.011197 0.000000 0.011148 12.17967 0.00000 8.95511 -0.002212 0.000000 -0.000227 6.75217 0.00000 0.39038 0.002212 -0.000000 0.000227 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7808493566 eV energy without entropy= -688.7808493566 energy(sigma->0) = -688.78084936 d Force = 0.5280840E-03[ 0.448E-03, 0.608E-03] d Energy = 0.5393982E-03-0.113E-04 d Force =-0.7176489E-01[-0.701E-01,-0.734E-01] d Ewald =-0.1950171E+00 0.123E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000539 1 .order -0.000524 -0.000603 -0.000444 (g-gl).g = 0.257E-02 g.g = 0.245E-02 gl.gl = 0.216E-02 g(Force) = 0.236E-02 g(Stress)= 0.951E-04 ortho = 0.183E-04 gamma = 1.18818 trial = 0.24384 opt step = 0.92637 (harmonic = 0.92637) maximal distance =0.00950335 next E = -688.781455 (d E = -0.00115) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6748168E-03 (-0.7971002E-01) number of electron 560.0000037 magnetization augmentation part 35.1603915 magnetization free energy = -0.676444485455E+03 energy without entropy= -0.676444485455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1399016E-02 (-0.1569756E-02) number of electron 560.0000037 magnetization augmentation part 35.1592009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9456 0.9456 free energy = -0.676445884471E+03 energy without entropy= -0.676445884471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8457302E-04 (-0.3090389E-04) number of electron 560.0000037 magnetization augmentation part 35.1590821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 1.0272 1.9654 free energy = -0.676445799898E+03 energy without entropy= -0.676445799898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3479399E-05 (-0.2275082E-04) number of electron 560.0000037 magnetization augmentation part 35.1593964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 2.2887 0.9929 0.9929 free energy = -0.676445796418E+03 energy without entropy= -0.676445796418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2241264E-05 (-0.3933478E-05) number of electron 560.0000037 magnetization augmentation part 35.1593964 magnetization free energy = -0.676445798659E+03 energy without entropy= -0.676445798659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6617 2 -35.6617 3 -35.3357 4 -35.3357 5 -35.1445 6 -35.1445 7 -35.1445 8 -35.1445 9 -39.1655 10 -39.9055 11 -39.1444 12 -39.1444 13 -39.0642 14 -39.0642 15 -39.0642 16 -39.0642 17 -95.0968 18 -95.0968 19 -95.0968 20 -95.0968 21 -94.8981 22 -94.8980 23 -94.8981 24 -94.8980 25 -93.9133 26 -93.9133 27 -93.7502 28 -93.7502 29 -93.3137 30 -93.3137 31 -93.3137 32 -93.3137 33 -74.4467 34 -74.4467 35 -74.4467 36 -74.4467 37 -74.5409 38 -74.5409 39 -74.5409 40 -74.5409 41 -74.6038 42 -74.6038 43 -74.6038 44 -74.6038 45 -74.7655 46 -74.7655 47 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2912318E-03 (-0.2171902E-01) number of electron 560.0000038 magnetization augmentation part 35.1594228 magnetization free energy = -0.676445505186E+03 energy without entropy= -0.676445505186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4142233E-03 (-0.4910272E-03) number of electron 560.0000038 magnetization augmentation part 35.1623223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 1.0752 free energy = -0.676445919410E+03 energy without entropy= -0.676445919410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3205572E-04 (-0.1154268E-04) number of electron 560.0000038 magnetization augmentation part 35.1638127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 1.0553 2.0409 free energy = -0.676445887354E+03 energy without entropy= -0.676445887354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1717490E-06 (-0.6508492E-05) number of electron 560.0000038 magnetization augmentation part 35.1638127 magnetization free energy = -0.676445887182E+03 energy without entropy= -0.676445887182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6604 2 -35.6604 3 -35.3360 4 -35.3360 5 -35.1441 6 -35.1441 7 -35.1441 8 -35.1441 9 -39.1642 10 -39.9085 11 -39.1437 12 -39.1437 13 -39.0623 14 -39.0623 15 -39.0623 16 -39.0623 17 -95.0968 18 -95.0968 19 -95.0968 20 -95.0968 21 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0.003254 14.98969 0.00000 6.86551 0.002798 0.000000 -0.003254 1.96188 0.00000 5.53959 0.002378 0.000000 0.000763 16.96962 0.00000 3.80727 -0.002378 0.000000 -0.000763 23.42142 6.29849 1.01445 0.002369 0.003524 0.002473 15.38537 6.29849 8.07134 -0.002369 0.003524 -0.002473 5.44773 1.78988 8.20187 -0.002369 -0.003524 -0.002473 13.48377 1.78988 1.14499 0.002369 -0.003524 0.002473 20.36281 3.80363 8.57136 0.004334 -0.007883 -0.001651 18.44398 3.80363 0.51443 -0.004334 -0.007883 0.001651 8.50634 4.28474 0.64497 -0.004334 0.007883 0.001651 10.42516 4.28474 8.70189 0.004334 0.007883 -0.001651 20.91122 4.25484 3.77145 0.006628 -0.002122 0.007106 17.89557 4.25484 5.31434 -0.006628 -0.002122 -0.007106 7.95792 3.83353 5.44488 -0.006628 0.002122 -0.007106 10.97358 3.83353 3.90199 0.006628 0.002122 0.007106 20.74550 5.10347 6.04224 -0.011608 -0.013765 0.002777 18.06130 5.10347 3.04356 0.011608 -0.013765 -0.002777 8.12365 2.98491 3.17409 0.011608 0.013765 -0.002777 10.80785 2.98491 6.17277 -0.011608 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0.000423 -0.009398 15.22146 2.04348 6.25789 0.010970 0.000423 0.009398 25.15911 6.04489 6.12735 0.010970 -0.000423 0.009398 13.64768 6.04489 2.95844 -0.010970 -0.000423 -0.009398 22.63405 3.22406 2.45582 0.004402 -0.013328 -0.000725 16.17274 3.22406 6.62997 -0.004402 -0.013328 0.000725 6.23510 4.86431 6.76051 -0.004402 0.013328 0.000725 12.69640 4.86431 2.58635 0.004402 0.013328 -0.000725 13.14594 0.00000 7.67726 0.002799 0.000000 -0.007457 5.78556 0.00000 1.66960 -0.002799 0.000000 0.007457 12.18454 0.00000 8.95374 -0.004994 0.000000 0.006253 6.74696 0.00000 0.39312 0.004994 0.000000 -0.006253 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7824741846 eV energy without entropy= -688.7824741845 energy(sigma->0) = -688.78247418 d Force = 0.7612231E-03[ 0.399E-03, 0.112E-02] d Energy = 0.7893742E-03-0.282E-04 d Force =-0.1951389E+01[-0.195E+01,-0.195E+01] d Ewald =-0.1167425E+01-0.784E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000789 1 .order -0.000767 -0.001159 -0.000375 (g-gl).g = 0.210E-02 g.g = 0.264E-02 gl.gl = 0.245E-02 g(Force) = 0.251E-02 g(Stress)= 0.130E-03 ortho = 0.474E-03 gamma = 0.85499 trial = 0.38035 opt step = 0.56235 (harmonic = 0.56235) maximal distance =0.00546082 next E = -688.782542 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2999940E-03 (-0.5003109E-02) number of electron 560.0000038 magnetization augmentation part 35.1635299 magnetization free energy = -0.676445587360E+03 energy without entropy= -0.676445587360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.9797387E-04 (-0.1144068E-03) number of electron 560.0000038 magnetization augmentation part 35.1647525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 1.0723 free energy = -0.676445685334E+03 energy without entropy= -0.676445685334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.7034512E-05 (-0.2653205E-05) number of electron 560.0000038 magnetization augmentation part 35.1647525 magnetization free energy = -0.676445678299E+03 energy without entropy= -0.676445678299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6593 2 -35.6593 3 -35.3354 4 -35.3354 5 -35.1433 6 -35.1433 7 -35.1433 8 -35.1433 9 -39.1637 10 -39.9094 11 -39.1434 12 -39.1434 13 -39.0616 14 -39.0616 15 -39.0616 16 -39.0616 17 -95.0962 18 -95.0962 19 -95.0962 20 -95.0962 21 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0.003770 14.98954 0.00000 6.86521 0.002891 0.000000 -0.003770 1.96126 0.00000 5.53934 0.002031 0.000000 0.000535 16.96991 0.00000 3.80747 -0.002031 0.000000 -0.000535 23.42108 6.29860 1.01490 0.002354 0.003579 0.002444 15.38487 6.29860 8.07116 -0.002354 0.003579 -0.002444 5.44748 1.78983 8.20153 -0.002354 -0.003579 -0.002444 13.48369 1.78983 1.14528 0.002354 -0.003579 0.002444 20.36239 3.80344 8.57145 0.004915 -0.006006 -0.004420 18.44356 3.80344 0.51461 -0.004915 -0.006006 0.004420 8.50617 4.28499 0.64498 -0.004915 0.006006 0.004420 10.42500 4.28499 8.70182 0.004915 0.006006 -0.004420 20.91073 4.25505 3.77152 0.005287 -0.001500 0.008115 17.89522 4.25505 5.31454 -0.005287 -0.001500 -0.008115 7.95783 3.83337 5.44491 -0.005287 0.001500 -0.008115 10.97334 3.83337 3.90190 0.005287 0.001500 0.008115 20.74515 5.10361 6.04236 -0.015552 -0.015415 0.008778 18.06080 5.10361 3.04371 0.015552 -0.015415 -0.008778 8.12341 2.98482 3.17408 0.015552 0.015415 -0.008778 10.80776 2.98482 6.17273 -0.015552 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-0.001576 -0.008941 15.22117 2.04373 6.25802 0.009972 -0.001576 0.008941 25.15857 6.04469 6.12765 0.009972 0.001576 0.008941 13.64739 6.04469 2.95842 -0.009972 0.001576 -0.008941 22.63374 3.22434 2.45601 0.004209 -0.012544 -0.000478 16.17221 3.22434 6.63005 -0.004209 -0.012544 0.000478 6.23482 4.86408 6.76042 -0.004209 0.012544 0.000478 12.69635 4.86408 2.58639 0.004209 0.012544 -0.000478 13.14633 0.00000 7.67653 -0.004292 0.000000 -0.004742 5.78484 0.00000 1.67028 0.004292 0.000000 0.004742 12.18507 0.00000 8.95327 -0.005173 0.000000 0.012459 6.74610 0.00000 0.39354 0.005173 0.000000 -0.012459 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7826008428 eV energy without entropy= -688.7826008428 energy(sigma->0) = -688.78260084 d Force = 0.1283465E-03[ 0.659E-04, 0.191E-03] d Energy = 0.1266583E-03 0.169E-05 d Force =-0.9328916E+00[-0.933E+00,-0.933E+00] d Ewald =-0.5577042E+00-0.375E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4591242E-04 (-0.2259681E-01) number of electron 560.0000039 magnetization augmentation part 35.1638528 magnetization free energy = -0.676445731246E+03 energy without entropy= -0.676445731246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4024411E-03 (-0.4579095E-03) number of electron 560.0000039 magnetization augmentation part 35.1656551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 0.9846 free energy = -0.676446133687E+03 energy without entropy= -0.676446133687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1864271E-04 (-0.9827578E-05) number of electron 560.0000039 magnetization augmentation part 35.1661326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 1.0380 2.0001 free energy = -0.676446115045E+03 energy without entropy= -0.676446115045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4720649E-05 (-0.7080311E-05) number of electron 560.0000039 magnetization augmentation part 35.1661326 magnetization free energy = -0.676446119765E+03 energy without entropy= -0.676446119765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6586 2 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0.000329 -0.006654 -0.010484 19.17264 2.21126 2.92070 -0.000329 -0.006654 0.010484 9.23569 5.87722 3.05100 -0.000329 0.006654 0.010484 9.69471 5.87722 6.29564 0.000329 0.006654 -0.010484 3.60472 3.02165 3.19292 -0.000068 -0.001822 0.001039 15.32568 3.02165 6.15372 0.000068 -0.001822 -0.001039 25.26263 5.06682 6.02342 0.000068 0.001822 -0.001039 13.54167 5.06682 3.06262 -0.000068 0.001822 0.001039 12.19974 0.00000 7.97124 0.005741 -0.000000 0.001237 6.73065 0.00000 1.37540 -0.005741 -0.000000 -0.001237 1.77375 0.00000 2.10254 0.024689 -0.000000 0.001495 17.15665 0.00000 7.24410 -0.024689 -0.000000 -0.001495 0.84521 0.00000 3.30595 0.017007 -0.000000 0.043920 18.08519 0.00000 6.04069 -0.017007 -0.000000 -0.043920 10.85827 0.00000 7.07072 -0.008690 -0.000000 0.004843 8.07213 0.00000 2.27592 0.008690 -0.000000 -0.004843 9.34963 0.00000 7.43362 0.006351 -0.000000 -0.004604 9.58076 0.00000 1.91302 -0.006351 -0.000000 0.004604 4.18476 2.39604 6.83905 0.005285 -0.007997 0.009491 14.74564 2.39604 2.50759 -0.005285 -0.007997 -0.009491 24.68259 5.69243 2.37729 -0.005285 0.007997 -0.009491 14.12171 5.69243 6.70875 0.005285 0.007997 0.009491 3.00676 1.98819 5.83171 0.000563 0.007285 -0.002759 15.92363 1.98819 3.51493 -0.000563 0.007285 0.002759 25.86059 6.10028 3.38463 -0.000563 -0.007285 0.002759 12.94372 6.10028 5.70141 0.000563 -0.007285 -0.002759 21.29173 5.85410 1.04647 0.004331 0.000612 -0.000192 17.51257 5.85410 8.03956 -0.004331 0.000612 0.000192 7.57562 2.23438 8.16987 -0.004331 -0.000612 0.000192 11.35478 2.23438 1.17677 0.004331 -0.000612 -0.000192 20.54895 6.33736 2.31611 -0.001275 0.001407 0.009570 18.25536 6.33736 6.76993 0.001275 0.001407 -0.009570 8.31840 1.75112 6.90023 0.001275 -0.001407 -0.009570 10.61199 1.75112 2.44641 -0.001275 -0.001407 0.009570 20.40366 1.80919 5.71882 -0.003790 0.002108 0.004831 18.40064 1.80919 3.36721 0.003790 0.002108 -0.004831 8.46369 6.27928 3.49752 0.003790 -0.002108 -0.004831 10.46671 6.27928 5.84913 -0.003790 -0.002108 0.004831 19.22101 1.50235 6.70466 -0.016865 -0.011478 -0.000893 19.58330 1.50235 2.38138 0.016865 -0.011478 0.000893 9.64634 6.58613 2.51168 0.016865 0.011478 0.000893 9.28405 6.58613 6.83496 -0.016865 0.011478 -0.000893 3.70966 2.04422 3.08827 -0.005845 0.002609 -0.005228 15.22074 2.04422 6.25837 0.005845 0.002609 0.005228 25.15769 6.04425 6.12807 0.005845 -0.002609 0.005228 13.64661 6.04425 2.95797 -0.005845 -0.002609 -0.005228 22.63332 3.22468 2.45592 0.001763 -0.006874 -0.000936 16.17098 3.22468 6.63011 -0.001763 -0.006874 0.000936 6.23403 4.86380 6.76042 -0.001763 0.006874 0.000936 12.69637 4.86380 2.58623 0.001763 0.006874 -0.000936 13.14700 0.00000 7.67489 -0.006174 -0.000000 -0.001909 5.78339 0.00000 1.67175 0.006174 -0.000000 0.001909 12.18598 0.00000 8.95261 -0.002401 -0.000000 -0.002287 6.74442 0.00000 0.39403 0.002401 -0.000000 0.002287 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7833994394 eV energy without entropy= -688.7833994394 energy(sigma->0) = -688.78339944 d Force = 0.7720983E-03[ 0.537E-03, 0.101E-02] d Energy = 0.7985966E-03-0.265E-04 d Force =-0.6113202E-01[-0.577E-01,-0.645E-01] d Ewald = 0.3583657E+00-0.419E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000799 1 .order -0.000752 -0.000991 -0.000514 (g-gl).g = 0.254E-02 g.g = 0.221E-02 gl.gl = 0.264E-02 g(Force) = 0.214E-02 g(Stress)= 0.693E-04 ortho = 0.248E-03 gamma = 0.95973 trial = 0.40477 opt step = 0.63283 (harmonic = 0.84024) maximal distance =0.00675695 next E = -688.783552 (d E = -0.00095) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6170388E-04 (-0.7249334E-02) number of electron 560.0000039 magnetization augmentation part 35.1651218 magnetization free energy = -0.676446053341E+03 energy without entropy= -0.676446053341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1349266E-03 (-0.1521318E-03) number of electron 560.0000039 magnetization augmentation part 35.1661712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9820 0.9820 free energy = -0.676446188267E+03 energy without entropy= -0.676446188267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.5572998E-05 (-0.3126210E-05) number of electron 560.0000039 magnetization augmentation part 35.1661712 magnetization free energy = -0.676446182694E+03 energy without entropy= -0.676446182694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6579 2 -35.6579 3 -35.3331 4 -35.3331 5 -35.1425 6 -35.1425 7 -35.1425 8 -35.1425 9 -39.1636 10 -39.9120 11 -39.1421 12 -39.1421 13 -39.0604 14 -39.0604 15 -39.0604 16 -39.0604 17 -95.0976 18 -95.0976 19 -95.0976 20 -95.0976 21 -94.8912 22 -94.8912 23 -94.8912 24 -94.8912 25 -93.9162 26 -93.9162 27 -93.7528 28 -93.7528 29 -93.3109 30 -93.3109 31 -93.3109 32 -93.3109 33 -74.4395 34 -74.4395 35 -74.4395 36 -74.4395 37 -74.5400 38 -74.5400 39 -74.5400 40 -74.5400 41 -74.6087 42 -74.6087 43 -74.6087 44 -74.6087 45 -74.7690 46 -74.7690 47 -74.7690 48 -74.7690 49 -74.6030 50 -74.6030 51 -74.6030 52 -74.6030 53 -74.5270 54 -74.5270 55 -74.5270 56 -74.5270 57 -74.6651 58 -74.6650 59 -74.6651 60 -74.6650 61 -74.1933 62 -74.1933 63 -74.1933 64 -74.1933 65 -75.7822 66 -75.7822 67 -74.9046 68 -74.9046 69 -75.2558 70 -75.2558 71 -75.2558 72 -75.2558 73 -74.9139 74 -74.9139 75 -74.9139 76 -74.9139 77 -75.1023 78 -75.1023 79 -75.1023 80 -75.1023 81 -75.1012 82 -75.1012 83 -75.1012 84 -75.1012 85 -75.0436 86 -75.0436 87 -39.0603 88 -39.0603 89 -39.3916 90 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-0.9415 2.00000 269 -0.9248 2.00000 270 -0.9171 2.00000 271 -0.8764 2.00000 272 -0.8535 2.00000 273 -0.8428 2.00000 274 -0.8318 2.00000 275 -0.7319 2.00000 276 -0.7245 2.00000 277 -0.7180 2.00000 278 -0.7061 2.00000 279 -0.5662 2.00000 280 -0.5414 2.00000 281 4.3426 0.00000 282 5.4780 0.00000 283 5.5585 0.00000 284 6.1053 0.00000 285 6.1963 0.00000 286 6.2511 0.00000 287 6.2809 0.00000 288 6.3834 0.00000 289 6.4851 0.00000 290 6.5348 0.00000 291 6.7536 0.00000 292 6.7677 0.00000 293 6.7790 0.00000 294 6.9008 0.00000 295 6.9217 0.00000 296 7.0189 0.00000 297 7.1320 0.00000 298 7.1907 0.00000 299 7.2185 0.00000 300 7.3340 0.00000 301 7.3894 0.00000 302 7.4523 0.00000 303 7.4533 0.00000 304 7.4899 0.00000 305 7.5378 0.00000 306 7.5393 0.00000 307 7.6155 0.00000 308 7.6772 0.00000 309 7.6844 0.00000 310 7.7531 0.00000 311 7.7621 0.00000 312 7.8484 0.00000 313 7.8855 0.00000 314 7.8857 0.00000 315 7.8951 0.00000 316 7.9304 0.00000 317 7.9546 0.00000 318 7.9756 0.00000 319 8.0070 0.00000 320 8.0159 0.00000 321 8.0408 0.00000 322 8.0452 0.00000 323 8.1160 0.00000 324 8.1414 0.00000 325 8.1618 0.00000 326 8.2260 0.00000 327 8.2734 0.00000 328 8.2836 0.00000 329 8.3287 0.00000 330 8.3630 0.00000 331 8.3742 0.00000 332 8.4008 0.00000 333 8.4330 0.00000 334 8.4333 0.00000 335 8.5074 0.00000 336 8.5458 0.00000 337 8.5498 0.00000 338 8.5698 0.00000 339 8.5807 0.00000 340 8.5919 0.00000 341 8.6216 0.00000 342 8.6539 0.00000 343 8.6580 0.00000 344 8.6701 0.00000 345 8.7781 0.00000 346 8.8157 0.00000 347 8.8562 0.00000 348 8.8709 0.00000 349 8.8906 0.00000 350 8.9280 0.00000 351 8.9708 0.00000 352 8.9750 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3724 2.00000 2 -28.3724 2.00000 3 -28.0600 2.00000 4 -28.0600 2.00000 5 -27.8688 2.00000 6 -27.8688 2.00000 7 -27.8609 2.00000 8 -27.8609 2.00000 9 -23.5129 2.00000 10 -23.5058 2.00000 11 -23.4546 2.00000 12 -23.4502 2.00000 13 -23.2923 2.00000 14 -23.2835 2.00000 15 -23.2291 2.00000 16 -23.2240 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7836634102 eV energy without entropy= -688.7836634102 energy(sigma->0) = -688.78366341 d Force = 0.2547923E-03[ 0.207E-03, 0.302E-03] d Energy = 0.2639707E-03-0.918E-05 d Force =-0.3144145E-01[-0.304E-01,-0.325E-01] d Ewald = 0.2049479E+00-0.236E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7633973E-03 (-0.2860675E-01) number of electron 560.0000041 magnetization augmentation part 35.1646771 magnetization free energy = -0.676445424870E+03 energy without entropy= -0.676445424870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5026252E-03 (-0.5747112E-03) number of electron 560.0000041 magnetization augmentation part 35.1668301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 0.9879 free energy = -0.676445927495E+03 energy without entropy= -0.676445927495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2272471E-04 (-0.1262325E-04) number of electron 560.0000041 magnetization augmentation part 35.1674255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 1.0424 1.9878 free energy = -0.676445904771E+03 energy without entropy= -0.676445904771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5507231E-05 (-0.8832381E-05) number of electron 560.0000041 magnetization augmentation part 35.1674255 magnetization free energy = -0.676445910278E+03 energy without entropy= -0.676445910278E+03 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0.451E-09 -.533E-13 0.661E-12 0.142E-12 -.266E-14 -.111E-14 -.107E-13 0.222E-10 -.301E-11 -.258E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38589 0.00000 3.93871 -0.000785 -0.000000 0.000135 5.54320 0.00000 5.40764 0.000785 -0.000000 -0.000135 2.81524 0.00000 8.73792 0.001635 -0.000000 -0.003692 16.11386 0.00000 0.60844 -0.001635 -0.000000 0.003692 22.94451 4.97052 7.84350 -0.004004 -0.001854 0.003916 15.85701 4.97052 1.24250 0.004004 -0.001854 -0.003916 5.92080 3.11804 1.37268 0.004004 0.001854 -0.003916 13.00829 3.11804 7.97368 -0.004004 0.001854 0.003916 9.46455 0.00000 4.67318 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.49644 4.04428 4.73827 0.000000 -0.000000 -0.000000 14.43265 4.04428 4.60809 0.000000 -0.000000 -0.000000 19.64956 4.05107 2.13322 -0.008673 -0.008417 -0.009073 19.15196 4.05107 6.95278 0.008673 -0.008417 0.009073 9.21575 4.03749 7.08296 0.008673 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-0.000000 0.002910 5.78096 0.00000 1.67424 0.009061 -0.000000 -0.002910 12.18751 0.00000 8.95151 0.002256 -0.000000 -0.026594 6.74158 0.00000 0.39485 -0.002256 -0.000000 0.026594 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7837929501 eV energy without entropy= -688.7837929501 energy(sigma->0) = -688.78379295 d Force = 0.1056594E-03[-0.203E-03, 0.414E-03] d Energy = 0.1295399E-03-0.239E-04 d Force =-0.5640037E-01[-0.521E-01,-0.607E-01] d Ewald = 0.4164542E+00-0.473E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1084620E-03 (-0.4041325E-02) number of electron 560.0000040 magnetization augmentation part 35.1679813 magnetization free energy = -0.676446013233E+03 energy without entropy= -0.676446013233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7102065E-04 (-0.8098831E-04) number of electron 560.0000040 magnetization augmentation part 35.1670770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 0.9289 free energy = -0.676446084253E+03 energy without entropy= -0.676446084253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.4954665E-05 (-0.1467810E-05) number of electron 560.0000040 magnetization augmentation part 35.1670770 magnetization free energy = -0.676446079298E+03 energy without entropy= -0.676446079298E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6577 2 -35.6577 3 -35.3314 4 -35.3314 5 -35.1427 6 -35.1427 7 -35.1427 8 -35.1427 9 -39.1647 10 -39.9136 11 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7838109389 eV energy without entropy= -688.7838109389 energy(sigma->0) = -688.78381094 d Force = 0.1993465E-04[-0.364E-04, 0.763E-04] d Energy = 0.1798883E-04 0.195E-05 d Force = 0.2019202E-01[ 0.208E-01, 0.196E-01] d Ewald =-0.1575606E+00 0.178E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8943520E-03 (-0.1777189E-01) number of electron 560.0000042 magnetization augmentation part 35.1653858 magnetization free energy = -0.676446978605E+03 energy without entropy= -0.676446978605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3524024E-03 (-0.3848784E-03) number of electron 560.0000042 magnetization augmentation part 35.1648653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 0.9823 free energy = -0.676447331008E+03 energy without entropy= -0.676447331008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2098553E-04 (-0.8381565E-05) number of electron 560.0000042 magnetization augmentation part 35.1642888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 1.0294 2.0721 free energy = -0.676447310022E+03 energy without entropy= -0.676447310022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9469732E-06 (-0.5624249E-05) number of electron 560.0000042 magnetization augmentation part 35.1642888 magnetization free energy = -0.676447310969E+03 energy without entropy= -0.676447310969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6573 2 -35.6573 3 -35.3322 4 -35.3322 5 -35.1436 6 -35.1436 7 -35.1436 8 -35.1436 9 -39.1629 10 -39.9146 11 -39.1414 12 -39.1414 13 -39.0580 14 -39.0580 15 -39.0580 16 -39.0580 17 -95.0991 18 -95.0991 19 -95.0991 20 -95.0991 21 -94.8923 22 -94.8923 23 -94.8923 24 -94.8923 25 -93.9184 26 -93.9184 27 -93.7528 28 -93.7528 29 -93.3124 30 -93.3124 31 -93.3124 32 -93.3124 33 -74.4412 34 -74.4412 35 -74.4412 36 -74.4412 37 -74.5402 38 -74.5402 39 -74.5402 40 -74.5402 41 -74.6090 42 -74.6089 43 -74.6090 44 -74.6089 45 -74.7691 46 -74.7691 47 -74.7691 48 -74.7691 49 -74.6035 50 -74.6035 51 -74.6035 52 -74.6035 53 -74.5241 54 -74.5241 55 -74.5241 56 -74.5241 57 -74.6670 58 -74.6670 59 -74.6670 60 -74.6670 61 -74.1945 62 -74.1945 63 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0.509E-10 0.409E-12 0.131E-12 -.284E-13 -.142E-13 -.329E-13 0.355E-14 -.774E-11 -.426E-10 0.156E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38567 0.00000 3.93859 -0.001198 -0.000000 0.000275 5.54348 0.00000 5.40806 0.001198 -0.000000 -0.000275 2.81504 0.00000 8.73829 0.002317 -0.000000 -0.004150 16.11411 0.00000 0.60836 -0.002317 -0.000000 0.004150 22.94446 4.97080 7.84391 -0.004718 -0.001868 0.002941 15.85721 4.97080 1.24228 0.004718 -0.001868 -0.002941 5.92095 3.11790 1.37251 0.004718 0.001868 -0.002941 13.00820 3.11790 7.97414 -0.004718 0.001868 0.002941 9.46457 0.00000 4.67332 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.49644 4.04435 4.73844 0.000000 -0.000000 -0.000000 14.43270 4.04435 4.60821 0.000000 -0.000000 -0.000000 19.64945 4.05125 2.13309 -0.006220 -0.009378 -0.006843 19.15221 4.05125 6.95310 0.006220 -0.009378 0.006843 9.21595 4.03745 7.08333 0.006220 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0.005075 5.78054 0.00000 1.67492 0.009913 -0.000000 -0.005075 12.18817 0.00000 8.95134 0.003572 -0.000000 -0.012961 6.74097 0.00000 0.39530 -0.003572 -0.000000 0.012961 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7844409261 eV energy without entropy= -688.7844409261 energy(sigma->0) = -688.78444093 d Force = 0.5947377E-03[ 0.356E-03, 0.833E-03] d Energy = 0.6299872E-03-0.352E-04 d Force = 0.1434127E+01[ 0.144E+01, 0.143E+01] d Ewald = 0.1154173E+01 0.280E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000630 1 .order -0.000603 -0.000847 -0.000359 (g-gl).g = 0.296E-02 g.g = 0.302E-02 gl.gl = 0.221E-02 g(Force) = 0.288E-02 g(Stress)= 0.147E-03 ortho = 0.142E-03 gamma = 1.33809 trial = 0.26368 opt step = 0.45792 (harmonic = 0.45792) maximal distance =0.00658273 next E = -688.784547 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4540339E-03 (-0.9609989E-02) number of electron 560.0000042 magnetization augmentation part 35.1631065 magnetization free energy = -0.676447764056E+03 energy without entropy= -0.676447764056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1901751E-03 (-0.2078659E-03) number of electron 560.0000042 magnetization augmentation part 35.1627728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0132 1.0132 free energy = -0.676447954231E+03 energy without entropy= -0.676447954231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.9065086E-05 (-0.4724192E-05) number of electron 560.0000042 magnetization augmentation part 35.1627728 magnetization free energy = -0.676447945166E+03 energy without entropy= -0.676447945166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6574 2 -35.6574 3 -35.3331 4 -35.3331 5 -35.1446 6 -35.1446 7 -35.1446 8 -35.1446 9 -39.1618 10 -39.9154 11 -39.1415 12 -39.1415 13 -39.0567 14 -39.0567 15 -39.0567 16 -39.0567 17 -95.0992 18 -95.0992 19 -95.0992 20 -95.0992 21 -94.8925 22 -94.8925 23 -94.8925 24 -94.8925 25 -93.9195 26 -93.9195 27 -93.7546 28 -93.7546 29 -93.3131 30 -93.3131 31 -93.3131 32 -93.3131 33 -74.4401 34 -74.4401 35 -74.4401 36 -74.4401 37 -74.5387 38 -74.5387 39 -74.5387 40 -74.5387 41 -74.6088 42 -74.6088 43 -74.6088 44 -74.6088 45 -74.7688 46 -74.7688 47 -74.7688 48 -74.7688 49 -74.6036 50 -74.6036 51 -74.6036 52 -74.6036 53 -74.5232 54 -74.5232 55 -74.5232 56 -74.5232 57 -74.6691 58 -74.6691 59 -74.6691 60 -74.6691 61 -74.1981 62 -74.1981 63 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-.142E-09 -.764E-13 0.195E-12 -.313E-12 -.178E-14 -.355E-14 0.160E-13 0.879E-11 0.700E-11 0.472E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38515 0.00000 3.93833 -0.000607 0.000000 0.000645 5.54379 0.00000 5.40848 0.000607 -0.000000 -0.000645 2.81473 0.00000 8.73854 0.003022 0.000000 -0.004630 16.11421 0.00000 0.60827 -0.003022 0.000000 0.004630 22.94407 4.97116 7.84428 -0.004874 -0.002515 0.002110 15.85719 4.97116 1.24203 0.004874 -0.002515 -0.002110 5.92103 3.11766 1.37228 0.004874 0.002515 -0.002110 13.00791 3.11766 7.97452 -0.004874 0.002515 0.002110 9.46447 0.00000 4.67340 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.49639 4.04441 4.73852 -0.000000 0.000000 0.000000 14.43255 4.04441 4.60828 -0.000000 0.000000 0.000000 19.64905 4.05152 2.13300 -0.004213 -0.011763 -0.005363 19.15221 4.05152 6.95331 0.004213 -0.011763 0.005363 9.21605 4.03730 7.08355 0.004213 0.011763 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0.000000 -0.007883 12.18894 0.00000 8.95102 0.005123 0.000000 -0.007064 6.74000 0.00000 0.39579 -0.005123 -0.000000 0.007064 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7846317185 eV energy without entropy= -688.7846317185 energy(sigma->0) = -688.78463172 d Force = 0.1632034E-03[ 0.641E-04, 0.262E-03] d Energy = 0.1907924E-03-0.276E-04 d Force = 0.1058375E+01[ 0.106E+01, 0.106E+01] d Ewald = 0.8520701E+00 0.206E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1283063E-03 (-0.8742475E-03) number of electron 560.0000043 magnetization augmentation part 35.1619238 magnetization free energy = -0.676448082537E+03 energy without entropy= -0.676448082537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1405417E-04 (-0.1664500E-04) number of electron 560.0000043 magnetization augmentation part 35.1618540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 1.1776 free energy = -0.676448096592E+03 energy without entropy= -0.676448096592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5701440E-07 (-0.5842912E-06) number of electron 560.0000043 magnetization augmentation part 35.1618540 magnetization free energy = -0.676448096535E+03 energy without entropy= -0.676448096535E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6571 2 -35.6571 3 -35.3337 4 -35.3337 5 -35.1453 6 -35.1453 7 -35.1453 8 -35.1453 9 -39.1605 10 -39.9160 11 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0.000374 -0.002729 0.003924 20.74214 5.10351 6.04299 0.013971 0.002308 -0.022020 18.05900 5.10351 3.04336 -0.013971 0.002308 0.022020 8.12287 2.98534 3.17361 -0.013971 -0.002308 0.022020 10.80601 2.98534 6.17324 0.013971 -0.002308 -0.022020 20.86863 6.66302 4.15048 0.001167 -0.022030 0.002517 17.93251 6.66302 4.93587 -0.001167 -0.022030 -0.002517 7.99638 1.42583 5.06612 -0.001167 0.022030 -0.002517 10.93250 1.42583 4.28073 0.001167 0.022030 0.002517 20.33589 1.39900 9.04603 0.003783 -0.008270 0.005687 18.46525 1.39900 0.04032 -0.003783 -0.008270 -0.005687 8.52912 6.68986 0.17057 -0.003783 0.008270 -0.005687 10.39976 6.68986 9.17628 0.003783 0.008270 0.005687 21.29916 3.02706 1.26218 0.011826 0.000280 -0.004801 17.50198 3.02706 7.82418 -0.011826 0.000280 0.004801 7.56585 5.06180 7.95443 -0.011826 -0.000280 0.004801 11.36303 5.06180 1.39242 0.011826 -0.000280 -0.004801 22.80195 5.39666 4.79529 0.001489 0.007022 0.008556 15.99919 5.39666 4.29107 -0.001489 0.007022 -0.008556 6.06306 2.69220 4.42131 -0.001489 -0.007022 -0.008556 12.86582 2.69220 4.92554 0.001489 -0.007022 0.008556 3.39431 2.69688 0.11148 0.011725 0.002634 -0.003078 15.53457 2.69688 9.23537 -0.011725 0.002634 0.003078 25.47070 5.39197 9.10513 -0.011725 -0.002634 0.003078 13.33044 5.39197 -0.01877 0.011725 -0.002634 -0.003078 0.80590 0.00000 2.32554 0.028433 0.000000 0.053260 18.12298 0.00000 7.02131 -0.028433 0.000000 -0.053260 9.94438 0.00000 6.66334 0.008269 0.000000 0.023541 8.98450 0.00000 2.68351 -0.008269 0.000000 -0.023541 3.58712 2.73524 6.10060 0.009157 0.009038 -0.000329 15.34176 2.73524 3.24625 -0.009157 0.009038 0.000329 25.27789 5.35361 3.11600 -0.009157 -0.009038 0.000329 13.52325 5.35361 5.97035 0.009157 -0.009038 -0.000329 20.38821 5.89090 1.45197 0.013227 0.000183 0.012861 18.41293 5.89090 7.63439 -0.013227 0.000183 -0.012861 8.47680 2.19796 7.76463 -0.013227 -0.000183 -0.012861 10.45208 2.19796 1.58222 0.013227 -0.000183 0.012861 19.62873 2.21108 6.16647 -0.016962 0.005376 0.002148 19.17241 2.21108 2.91989 0.016962 0.005376 -0.002148 9.23628 5.87777 3.05013 0.016962 -0.005376 -0.002148 9.69260 5.87777 6.29672 -0.016962 -0.005376 0.002148 3.60575 3.02326 3.19322 -0.007825 -0.009435 -0.011788 15.32313 3.02326 6.15363 0.007825 -0.009435 0.011788 25.25926 5.06559 6.02338 0.007825 0.009435 0.011788 13.54188 5.06559 3.06298 -0.007825 0.009435 -0.011788 12.20254 0.00000 7.96949 -0.005389 0.000000 0.001147 6.72634 0.00000 1.37736 0.005389 0.000000 -0.001147 1.77412 0.00000 2.10429 -0.002002 0.000000 0.001023 17.15476 0.00000 7.24256 0.002002 0.000000 -0.001023 0.85154 0.00000 3.31238 0.008022 0.000000 -0.014101 18.07734 0.00000 6.03447 -0.008022 0.000000 0.014101 10.85712 0.00000 7.07407 0.020033 0.000000 -0.024944 8.07176 0.00000 2.27278 -0.020033 0.000000 0.024944 9.35184 0.00000 7.43426 -0.026370 0.000000 -0.005551 9.57704 0.00000 1.91259 0.026370 0.000000 0.005551 4.18163 2.39546 6.83859 -0.001630 -0.005384 0.000361 14.74725 2.39546 2.50826 0.001630 -0.005384 -0.000361 24.68338 5.69339 2.37801 0.001630 0.005384 -0.000361 14.11776 5.69339 6.70835 -0.001630 0.005384 0.000361 3.00502 1.98785 5.82904 -0.001337 0.004680 -0.001231 15.92386 1.98785 3.51781 0.001337 0.004680 0.001231 25.85999 6.10101 3.38757 0.001337 -0.004680 0.001231 12.94115 6.10101 5.69879 -0.001337 -0.004680 -0.001231 21.29224 5.85627 1.05108 -0.009187 -0.000931 0.002993 17.50890 5.85627 8.03527 0.009187 -0.000931 -0.002993 7.57277 2.23258 8.16552 0.009187 0.000931 -0.002993 11.35611 2.23258 1.18133 -0.009187 0.000931 0.002993 20.54430 6.33740 2.31879 -0.003687 -0.002367 -0.006804 18.25684 6.33740 6.76756 0.003687 -0.002367 0.006804 8.32071 1.75145 6.89781 0.003687 0.002367 0.006804 10.60817 1.75145 2.44904 -0.003687 0.002367 -0.006804 20.40195 1.80797 5.72297 -0.015865 -0.011638 0.014716 18.39919 1.80797 3.36338 0.015865 -0.011638 -0.014716 8.46306 6.28089 3.49363 0.015865 0.011638 -0.014716 10.46582 6.28089 5.85322 -0.015865 0.011638 0.014716 19.20653 1.50275 6.69888 0.009751 -0.004438 -0.020203 19.59461 1.50275 2.38747 -0.009751 -0.004438 0.020203 9.65848 6.58610 2.51772 -0.009751 0.004438 0.020203 9.27040 6.58610 6.82913 0.009751 0.004438 -0.020203 3.70877 2.04595 3.08697 0.007145 -0.005724 0.003629 15.22011 2.04595 6.25988 -0.007145 -0.005724 -0.003629 25.15624 6.04290 6.12963 -0.007145 0.005724 -0.003629 13.64490 6.04290 2.95672 0.007145 0.005724 0.003629 22.63312 3.22577 2.45556 -0.008007 0.008312 -0.003432 16.16802 3.22577 6.63080 0.008007 0.008312 0.003432 6.23189 4.86308 6.76105 0.008007 -0.008312 0.003432 12.69699 4.86308 2.58580 -0.008007 -0.008312 -0.003432 13.14932 0.00000 7.67067 -0.011653 0.000000 0.008531 5.77956 0.00000 1.67618 0.011653 0.000000 -0.008531 12.18918 0.00000 8.95092 0.005855 0.000000 -0.005706 6.73970 0.00000 0.39594 -0.005855 0.000000 0.005706 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7846461652 eV energy without entropy= -688.7846461652 energy(sigma->0) = -688.78464617 d Force = 0.1152779E-04[ 0.328E-05, 0.198E-04] d Energy = 0.1444671E-04-0.292E-05 d Force = 0.3269678E+00[ 0.327E+00, 0.327E+00] d Ewald = 0.2632850E+00 0.637E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5618079E-03 (-0.1262080E-01) number of electron 560.0000044 magnetization augmentation part 35.1623995 magnetization free energy = -0.676448658399E+03 energy without entropy= -0.676448658399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2472673E-03 (-0.2773419E-03) number of electron 560.0000044 magnetization augmentation part 35.1621610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.676448905667E+03 energy without entropy= -0.676448905667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1486794E-04 (-0.5216406E-05) number of electron 560.0000044 magnetization augmentation part 35.1621406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 1.0653 1.9999 free energy = -0.676448890799E+03 energy without entropy= -0.676448890799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2829329E-06 (-0.4329638E-05) number of electron 560.0000044 magnetization augmentation part 35.1621406 magnetization free energy = -0.676448891082E+03 energy without entropy= -0.676448891082E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6564 2 -35.6564 3 -35.3335 4 -35.3335 5 -35.1453 6 -35.1453 7 -35.1453 8 -35.1453 9 -39.1610 10 -39.9176 11 -39.1403 12 -39.1403 13 -39.0558 14 -39.0558 15 -39.0558 16 -39.0558 17 -95.0970 18 -95.0971 19 -95.0970 20 -95.0971 21 -94.8955 22 -94.8955 23 -94.8955 24 -94.8955 25 -93.9198 26 -93.9198 27 -93.7560 28 -93.7560 29 -93.3139 30 -93.3139 31 -93.3139 32 -93.3139 33 -74.4426 34 -74.4426 35 -74.4426 36 -74.4426 37 -74.5368 38 -74.5368 39 -74.5368 40 -74.5368 41 -74.6099 42 -74.6099 43 -74.6099 44 -74.6099 45 -74.7667 46 -74.7667 47 -74.7667 48 -74.7667 49 -74.6060 50 -74.6060 51 -74.6060 52 -74.6060 53 -74.5256 54 -74.5256 55 -74.5256 56 -74.5256 57 -74.6666 58 -74.6666 59 -74.6666 60 -74.6666 61 -74.1973 62 -74.1973 63 -74.1973 64 -74.1973 65 -75.7843 66 -75.7843 67 -74.9078 68 -74.9078 69 -75.2539 70 -75.2539 71 -75.2539 72 -75.2539 73 -74.9129 74 -74.9129 75 -74.9129 76 -74.9129 77 -75.0863 78 -75.0863 79 -75.0863 80 -75.0863 81 -75.1035 82 -75.1035 83 -75.1035 84 -75.1035 85 -75.0466 86 -75.0466 87 -39.0524 88 -39.0524 89 -39.3703 90 -39.3703 91 -38.0222 92 -38.0222 93 -38.9914 94 -38.9914 95 -38.3433 96 -38.3433 97 -38.3433 98 -38.3433 99 -38.8967 100 -38.8968 101 -38.8967 102 -38.8968 103 -38.3129 104 -38.3129 105 -38.3129 106 -38.3129 107 -38.5691 108 -38.5691 109 -38.5691 110 -38.5691 111 -38.7951 112 -38.7950 113 -38.7951 114 -38.7950 115 -38.7500 116 -38.7500 117 -38.7500 118 -38.7500 119 -38.6575 120 -38.6575 121 -38.6575 122 -38.6575 123 -38.3443 124 -38.3442 125 -38.3443 126 -38.3442 127 -38.5399 128 -38.5399 129 -38.7115 130 -38.7115 E-fermi : -0.3152 XC(G=0): -8.4911 alpha+bet : -7.6386 Fermi energy: -0.3152275192 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -19.1199 2.00000 53 -19.1004 2.00000 54 -19.0707 2.00000 55 -19.0501 2.00000 56 -19.0362 2.00000 57 -19.0145 2.00000 58 -19.0111 2.00000 59 -18.9838 2.00000 60 -18.9605 2.00000 61 -18.9254 2.00000 62 -18.9056 2.00000 63 -13.5593 2.00000 64 -13.5578 2.00000 65 -13.2718 2.00000 66 -13.2698 2.00000 67 -13.0481 2.00000 68 -13.0438 2.00000 69 -12.9186 2.00000 70 -12.9144 2.00000 71 -11.8951 2.00000 72 -11.8948 2.00000 73 -11.8561 2.00000 74 -11.8548 2.00000 75 -11.8411 2.00000 76 -11.8409 2.00000 77 -11.6011 2.00000 78 -11.6008 2.00000 79 -11.5492 2.00000 80 -11.5457 2.00000 81 -11.5425 2.00000 82 -11.5417 2.00000 83 -11.4535 2.00000 84 -11.4475 2.00000 85 -11.4069 2.00000 86 -11.4011 2.00000 87 -11.3752 2.00000 88 -11.3733 2.00000 89 -11.3550 2.00000 90 -11.3538 2.00000 91 -11.3537 2.00000 92 -11.3513 2.00000 93 -11.3314 2.00000 94 -11.3310 2.00000 95 -9.6080 2.00000 96 -9.4288 2.00000 97 -9.3892 2.00000 98 -9.3123 2.00000 99 -9.2131 2.00000 100 -9.0250 2.00000 101 -8.9954 2.00000 102 -8.8676 2.00000 103 -8.2562 2.00000 104 -8.2284 2.00000 105 -7.9262 2.00000 106 -7.8810 2.00000 107 -7.8522 2.00000 108 -7.8338 2.00000 109 -7.8120 2.00000 110 -7.7617 2.00000 111 -7.7568 2.00000 112 -7.7160 2.00000 113 -7.6534 2.00000 114 -7.6528 2.00000 115 -7.6236 2.00000 116 -7.6124 2.00000 117 -7.5997 2.00000 118 -7.5297 2.00000 119 -7.4848 2.00000 120 -7.4790 2.00000 121 -7.4010 2.00000 122 -7.3678 2.00000 123 -7.3343 2.00000 124 -7.1747 2.00000 125 -7.1399 2.00000 126 -7.1173 2.00000 127 -7.0965 2.00000 128 -7.0535 2.00000 129 -6.9333 2.00000 130 -6.9075 2.00000 131 -6.7714 2.00000 132 -6.7675 2.00000 133 -6.7549 2.00000 134 -6.7090 2.00000 135 -6.6832 2.00000 136 -6.6342 2.00000 137 -6.5788 2.00000 138 -6.5299 2.00000 139 -6.5019 2.00000 140 -6.4268 2.00000 141 -6.3927 2.00000 142 -6.3526 2.00000 143 -6.2675 2.00000 144 -6.2643 2.00000 145 -6.1353 2.00000 146 -6.1107 2.00000 147 -5.9375 2.00000 148 -5.8921 2.00000 149 -5.5080 2.00000 150 -5.4630 2.00000 151 -5.4473 2.00000 152 -5.4312 2.00000 153 -5.3487 2.00000 154 -5.3387 2.00000 155 -5.1049 2.00000 156 -5.0213 2.00000 157 -5.0159 2.00000 158 -4.8641 2.00000 159 -4.8123 2.00000 160 -4.7620 2.00000 161 -4.7263 2.00000 162 -4.5968 2.00000 163 -4.5893 2.00000 164 -4.4985 2.00000 165 -4.4880 2.00000 166 -4.4723 2.00000 167 -4.3191 2.00000 168 -4.3022 2.00000 169 -3.9083 2.00000 170 -3.8168 2.00000 171 -3.7403 2.00000 172 -3.7270 2.00000 173 -3.6705 2.00000 174 -3.6373 2.00000 175 -3.5876 2.00000 176 -3.5861 2.00000 177 -3.5763 2.00000 178 -3.5511 2.00000 179 -3.5485 2.00000 180 -3.5313 2.00000 181 -3.5249 2.00000 182 -3.4549 2.00000 183 -3.3900 2.00000 184 -3.3766 2.00000 185 -3.3644 2.00000 186 -3.3590 2.00000 187 -3.3197 2.00000 188 -3.2647 2.00000 189 -3.2463 2.00000 190 -3.1951 2.00000 191 -3.1474 2.00000 192 -3.1371 2.00000 193 -3.1249 2.00000 194 -3.0720 2.00000 195 -3.0702 2.00000 196 -3.0377 2.00000 197 -3.0055 2.00000 198 -2.9749 2.00000 199 -2.9608 2.00000 200 -2.9434 2.00000 201 -2.9127 2.00000 202 -2.8153 2.00000 203 -2.7781 2.00000 204 -2.7715 2.00000 205 -2.7463 2.00000 206 -2.7211 2.00000 207 -2.6940 2.00000 208 -2.6608 2.00000 209 -2.5639 2.00000 210 -2.5258 2.00000 211 -2.4875 2.00000 212 -2.4549 2.00000 213 -2.4468 2.00000 214 -2.4025 2.00000 215 -2.3889 2.00000 216 -2.3527 2.00000 217 -2.2854 2.00000 218 -2.2156 2.00000 219 -2.1517 2.00000 220 -2.0987 2.00000 221 -2.0874 2.00000 222 -2.0319 2.00000 223 -1.9913 2.00000 224 -1.9641 2.00000 225 -1.9358 2.00000 226 -1.9293 2.00000 227 -1.9278 2.00000 228 -1.9075 2.00000 229 -1.7932 2.00000 230 -1.7631 2.00000 231 -1.7393 2.00000 232 -1.7161 2.00000 233 -1.7041 2.00000 234 -1.6347 2.00000 235 -1.6222 2.00000 236 -1.6087 2.00000 237 -1.5627 2.00000 238 -1.5611 2.00000 239 -1.5344 2.00000 240 -1.4964 2.00000 241 -1.4378 2.00000 242 -1.4301 2.00000 243 -1.4036 2.00000 244 -1.3955 2.00000 245 -1.3446 2.00000 246 -1.2927 2.00000 247 -1.2894 2.00000 248 -1.2806 2.00000 249 -1.2335 2.00000 250 -1.2325 2.00000 251 -1.2153 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0.004980 -0.002011 13.52292 5.35345 5.97011 0.004599 0.004980 0.002011 20.38840 5.89098 1.45236 0.003505 -0.003799 0.006838 18.41265 5.89098 7.63402 -0.003505 -0.003799 -0.006838 8.47654 2.19786 7.76428 -0.003505 0.003799 -0.006838 10.45229 2.19786 1.58262 0.003505 0.003799 0.006838 19.62804 2.21113 6.16676 -0.003073 0.006880 -0.007835 19.17301 2.21113 2.91963 0.003073 0.006880 0.007835 9.23690 5.87771 3.04989 0.003073 -0.006880 0.007835 9.69193 5.87771 6.29702 -0.003073 -0.006880 -0.007835 3.60587 3.02335 3.19309 -0.008340 -0.001936 -0.010089 15.32296 3.02335 6.15382 0.008340 -0.001936 0.010089 25.25907 5.06549 6.02356 0.008340 0.001936 0.010089 13.54198 5.06549 3.06283 -0.008340 0.001936 -0.010089 12.20319 0.00000 7.96924 -0.009565 -0.000000 -0.007625 6.72565 0.00000 1.37766 0.009565 -0.000000 0.007625 1.77429 0.00000 2.10466 -0.003940 -0.000000 0.003354 17.15454 0.00000 7.24225 0.003940 -0.000000 -0.003354 0.85299 0.00000 3.31367 0.010268 -0.000000 0.004675 18.07585 0.00000 6.03323 -0.010268 -0.000000 -0.004675 10.85736 0.00000 7.07435 0.024545 -0.000000 -0.022452 8.07147 0.00000 2.27256 -0.024545 -0.000000 0.022452 9.35200 0.00000 7.43427 -0.029828 -0.000000 0.001262 9.57684 0.00000 1.91263 0.029828 -0.000000 -0.001262 4.18105 2.39519 6.83859 -0.003698 -0.002393 -0.003631 14.74778 2.39519 2.50832 0.003698 -0.002393 0.003631 24.68389 5.69365 2.37806 0.003698 0.002393 0.003631 14.11716 5.69365 6.70833 -0.003698 0.002393 -0.003631 3.00463 1.98779 5.82849 0.005661 0.014457 0.001840 15.92420 1.98779 3.51842 -0.005661 0.014457 -0.001840 25.86031 6.10105 3.38816 -0.005661 -0.014457 -0.001840 12.94074 6.10105 5.69823 0.005661 -0.014457 0.001840 21.29251 5.85663 1.05202 -0.003252 -0.001127 0.000815 17.50854 5.85663 8.03437 0.003252 -0.001127 -0.000815 7.57243 2.23221 8.16463 0.003252 0.001127 -0.000815 11.35640 2.23221 1.18228 -0.003252 0.001127 0.000815 20.54360 6.33731 2.31922 -0.001224 0.001383 -0.000319 18.25745 6.33731 6.76716 0.001224 0.001383 0.000319 8.32134 1.75153 6.89742 0.001224 -0.001383 0.000319 10.60749 1.75153 2.44948 -0.001224 -0.001383 -0.000319 20.40168 1.80747 5.72401 -0.023806 -0.007744 0.018858 18.39937 1.80747 3.36237 0.023806 -0.007744 -0.018858 8.46326 6.28137 3.49263 0.023806 0.007744 -0.018858 10.46557 6.28137 5.85427 -0.023806 0.007744 0.018858 19.20404 1.50273 6.69737 0.006285 -0.010547 -0.015308 19.59701 1.50273 2.38902 -0.006285 -0.010547 0.015308 9.66090 6.58611 2.51928 -0.006285 0.010547 0.015308 9.26793 6.58611 6.82763 0.006285 0.010547 -0.015308 3.70875 2.04622 3.08678 0.008036 -0.013065 0.003216 15.22008 2.04622 6.26013 -0.008036 -0.013065 -0.003216 25.15619 6.04262 6.12987 -0.008036 0.013065 -0.003216 13.64486 6.04262 2.95652 0.008036 0.013065 0.003216 22.63328 3.22609 2.45539 -0.008268 0.008393 -0.003279 16.16778 3.22609 6.63100 0.008268 0.008393 0.003279 6.23166 4.86275 6.76125 0.008268 -0.008393 0.003279 12.69717 4.86275 2.58565 -0.008268 -0.008393 -0.003279 13.14976 0.00000 7.66997 -0.008478 -0.000000 0.008480 5.77908 0.00000 1.67693 0.008478 -0.000000 -0.008480 12.19008 0.00000 8.95044 0.005943 -0.000000 0.004738 6.73876 0.00000 0.39647 -0.005943 -0.000000 -0.004738 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7851126127 eV energy without entropy= -688.7851126127 energy(sigma->0) = -688.78511261 d Force = 0.4396039E-03[ 0.302E-03, 0.577E-03] d Energy = 0.4664475E-03-0.268E-04 d Force =-0.5943491E-01[-0.593E-01,-0.596E-01] d Ewald =-0.9852031E-01 0.391E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000466 1 .order -0.000440 -0.000577 -0.000303 (g-gl).g = 0.174E-02 g.g = 0.181E-02 gl.gl = 0.302E-02 g(Force) = 0.180E-02 g(Stress)= 0.103E-04 ortho = 0.335E-04 gamma = 0.57419 trial = 0.31452 opt step = 0.66314 (harmonic = 0.66314) maximal distance =0.00516171 next E = -688.785254 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3229135E-03 (-0.1559530E-01) number of electron 560.0000045 magnetization augmentation part 35.1629134 magnetization free energy = -0.676449213712E+03 energy without entropy= -0.676449213712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3108313E-03 (-0.3480395E-03) number of electron 560.0000045 magnetization augmentation part 35.1626275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.676449524544E+03 energy without entropy= -0.676449524544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1844359E-04 (-0.6419134E-05) number of electron 560.0000045 magnetization augmentation part 35.1625934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 1.0584 1.9934 free energy = -0.676449506100E+03 energy without entropy= -0.676449506100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4101385E-06 (-0.5462429E-05) number of electron 560.0000045 magnetization augmentation part 35.1625934 magnetization free energy = -0.676449506510E+03 energy without entropy= -0.676449506510E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6554 2 -35.6554 3 -35.3330 4 -35.3330 5 -35.1449 6 -35.1449 7 -35.1449 8 -35.1449 9 -39.1620 10 -39.9195 11 -39.1386 12 -39.1386 13 -39.0566 14 -39.0566 15 -39.0566 16 -39.0566 17 -95.0958 18 -95.0958 19 -95.0958 20 -95.0958 21 -94.8976 22 -94.8976 23 -94.8976 24 -94.8976 25 -93.9192 26 -93.9192 27 -93.7574 28 -93.7574 29 -93.3138 30 -93.3138 31 -93.3138 32 -93.3138 33 -74.4448 34 -74.4448 35 -74.4448 36 -74.4448 37 -74.5350 38 -74.5350 39 -74.5350 40 -74.5350 41 -74.6117 42 -74.6117 43 -74.6117 44 -74.6117 45 -74.7661 46 -74.7661 47 -74.7661 48 -74.7661 49 -74.6078 50 -74.6078 51 -74.6078 52 -74.6078 53 -74.5298 54 -74.5298 55 -74.5298 56 -74.5298 57 -74.6641 58 -74.6641 59 -74.6641 60 -74.6641 61 -74.1950 62 -74.1950 63 -74.1950 64 -74.1950 65 -75.7850 66 -75.7850 67 -74.9087 68 -74.9087 69 -75.2528 70 -75.2528 71 -75.2528 72 -75.2528 73 -74.9139 74 -74.9139 75 -74.9139 76 -74.9139 77 -75.0851 78 -75.0851 79 -75.0851 80 -75.0851 81 -75.1028 82 -75.1028 83 -75.1028 84 -75.1028 85 -75.0475 86 -75.0475 87 -39.0521 88 -39.0521 89 -39.3745 90 -39.3745 91 -38.0248 92 -38.0248 93 -38.9941 94 -38.9941 95 -38.3408 96 -38.3408 97 -38.3408 98 -38.3408 99 -38.8923 100 -38.8924 101 -38.8923 102 -38.8924 103 -38.3156 104 -38.3156 105 -38.3156 106 -38.3156 107 -38.5721 108 -38.5721 109 -38.5721 110 -38.5721 111 -38.7915 112 -38.7914 113 -38.7915 114 -38.7914 115 -38.7504 116 -38.7504 117 -38.7504 118 -38.7504 119 -38.6592 120 -38.6592 121 -38.6592 122 -38.6592 123 -38.3443 124 -38.3442 125 -38.3443 126 -38.3442 127 -38.5410 128 -38.5410 129 -38.7157 130 -38.7157 E-fermi : -0.3158 XC(G=0): -8.4910 alpha+bet : -7.6385 Fermi energy: -0.3157915466 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3701 2.00000 2 -28.3701 2.00000 3 -28.0600 2.00000 4 -28.0600 2.00000 5 -27.8711 2.00000 6 -27.8711 2.00000 7 -27.8633 2.00000 8 -27.8632 2.00000 9 -23.5147 2.00000 10 -23.5060 2.00000 11 -23.4548 2.00000 12 -23.4521 2.00000 13 -23.2828 2.00000 14 -23.2749 2.00000 15 -23.2207 2.00000 16 -23.2146 2.00000 17 -20.4986 2.00000 18 -20.4900 2.00000 19 -19.9554 2.00000 20 -19.9413 2.00000 21 -19.9343 2.00000 22 -19.9292 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2.00000 273 -0.8437 2.00000 274 -0.8355 2.00000 275 -0.7353 2.00000 276 -0.7276 2.00000 277 -0.7212 2.00000 278 -0.7090 2.00000 279 -0.5675 2.00000 280 -0.5430 2.00000 281 4.3436 0.00000 282 5.4821 0.00000 283 5.5564 0.00000 284 6.1082 0.00000 285 6.1941 0.00000 286 6.2486 0.00000 287 6.2820 0.00000 288 6.3859 0.00000 289 6.4853 0.00000 290 6.5380 0.00000 291 6.7504 0.00000 292 6.7668 0.00000 293 6.7759 0.00000 294 6.8996 0.00000 295 6.9208 0.00000 296 7.0200 0.00000 297 7.1358 0.00000 298 7.1852 0.00000 299 7.2180 0.00000 300 7.3342 0.00000 301 7.3855 0.00000 302 7.4463 0.00000 303 7.4532 0.00000 304 7.4851 0.00000 305 7.5373 0.00000 306 7.5401 0.00000 307 7.6126 0.00000 308 7.6719 0.00000 309 7.6822 0.00000 310 7.7512 0.00000 311 7.7595 0.00000 312 7.8493 0.00000 313 7.8828 0.00000 314 7.8859 0.00000 315 7.9034 0.00000 316 7.9292 0.00000 317 7.9539 0.00000 318 7.9732 0.00000 319 8.0034 0.00000 320 8.0106 0.00000 321 8.0338 0.00000 322 8.0490 0.00000 323 8.1111 0.00000 324 8.1397 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6.58612 2.52101 -0.002670 0.017094 0.010054 9.26519 6.58612 6.82596 0.002670 0.017094 -0.010054 3.70873 2.04652 3.08656 0.009083 -0.021189 0.002733 15.22006 2.04652 6.26041 -0.009083 -0.021189 -0.002733 25.15615 6.04231 6.13014 -0.009083 0.021189 -0.002733 13.64482 6.04231 2.95628 0.009083 0.021189 0.002733 22.63346 3.22643 2.45521 -0.008200 0.008484 -0.002927 16.16750 3.22643 6.63121 0.008200 0.008484 0.002927 6.23141 4.86239 6.76149 0.008200 -0.008484 0.002927 12.69737 4.86239 2.58548 -0.008200 -0.008484 -0.002927 13.15024 0.00000 7.66920 -0.005014 -0.000000 0.008496 5.77854 0.00000 1.67777 0.005014 -0.000000 -0.008496 12.19107 0.00000 8.94991 0.006059 -0.000000 0.016423 6.73771 0.00000 0.39706 -0.006059 -0.000000 -0.016423 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7853643251 eV energy without entropy= -688.7853643251 energy(sigma->0) = -688.78536433 d Force = 0.1906985E-03[ 0.466E-04, 0.335E-03] d Energy = 0.2517124E-03-0.610E-04 d Force =-0.6546033E-01[-0.652E-01,-0.657E-01] d Ewald =-0.1087852E+00 0.433E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7469404E-03 (-0.1083476E-01) number of electron 560.0000045 magnetization augmentation part 35.1643701 magnetization free energy = -0.676450253040E+03 energy without entropy= -0.676450253040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2149901E-03 (-0.2372653E-03) number of electron 560.0000045 magnetization augmentation part 35.1636236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 0.9712 free energy = -0.676450468031E+03 energy without entropy= -0.676450468031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1019704E-04 (-0.3905634E-05) number of electron 560.0000045 magnetization augmentation part 35.1638101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 1.0484 1.9024 free energy = -0.676450457834E+03 energy without entropy= -0.676450457833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1055334E-05 (-0.3393439E-05) number of electron 560.0000045 magnetization augmentation part 35.1638101 magnetization free energy = -0.676450458889E+03 energy without entropy= -0.676450458889E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6554 2 -35.6554 3 -35.3333 4 -35.3333 5 -35.1451 6 -35.1451 7 -35.1451 8 -35.1451 9 -39.1636 10 -39.9211 11 -39.1390 12 -39.1390 13 -39.0565 14 -39.0565 15 -39.0565 16 -39.0565 17 -95.0956 18 -95.0956 19 -95.0956 20 -95.0956 21 -94.8970 22 -94.8970 23 -94.8970 24 -94.8970 25 -93.9193 26 -93.9193 27 -93.7572 28 -93.7572 29 -93.3143 30 -93.3143 31 -93.3143 32 -93.3143 33 -74.4451 34 -74.4451 35 -74.4451 36 -74.4451 37 -74.5333 38 -74.5333 39 -74.5333 40 -74.5333 41 -74.6093 42 -74.6093 43 -74.6093 44 -74.6093 45 -74.7675 46 -74.7675 47 -74.7675 48 -74.7675 49 -74.6075 50 -74.6075 51 -74.6075 52 -74.6075 53 -74.5306 54 -74.5306 55 -74.5306 56 -74.5306 57 -74.6651 58 -74.6651 59 -74.6651 60 -74.6651 61 -74.1958 62 -74.1958 63 -74.1958 64 -74.1958 65 -75.7856 66 -75.7856 67 -74.9079 68 -74.9079 69 -75.2534 70 -75.2534 71 -75.2534 72 -75.2534 73 -74.9137 74 -74.9137 75 -74.9137 76 -74.9137 77 -75.0845 78 -75.0845 79 -75.0845 80 -75.0845 81 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7.8869 0.00000 315 7.9055 0.00000 316 7.9298 0.00000 317 7.9547 0.00000 318 7.9742 0.00000 319 8.0038 0.00000 320 8.0115 0.00000 321 8.0341 0.00000 322 8.0492 0.00000 323 8.1122 0.00000 324 8.1402 0.00000 325 8.1604 0.00000 326 8.2264 0.00000 327 8.2707 0.00000 328 8.2837 0.00000 329 8.3261 0.00000 330 8.3657 0.00000 331 8.3712 0.00000 332 8.4004 0.00000 333 8.4293 0.00000 334 8.4306 0.00000 335 8.5027 0.00000 336 8.5450 0.00000 337 8.5498 0.00000 338 8.5697 0.00000 339 8.5807 0.00000 340 8.5878 0.00000 341 8.6213 0.00000 342 8.6519 0.00000 343 8.6527 0.00000 344 8.6623 0.00000 345 8.7812 0.00000 346 8.8160 0.00000 347 8.8493 0.00000 348 8.8650 0.00000 349 8.8870 0.00000 350 8.9315 0.00000 351 8.9686 0.00000 352 8.9714 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3701 2.00000 2 -28.3701 2.00000 3 -28.0603 2.00000 4 -28.0603 2.00000 5 -27.8713 2.00000 6 -27.8713 2.00000 7 -27.8634 2.00000 8 -27.8634 2.00000 9 -23.5146 2.00000 10 -23.5075 2.00000 11 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-0.008215 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7859711330 eV energy without entropy= -688.7859711330 energy(sigma->0) = -688.78597113 d Force = 0.5468533E-03[ 0.476E-03, 0.617E-03] d Energy = 0.6068079E-03-0.600E-04 d Force =-0.7606859E+00[-0.760E+00,-0.761E+00] d Ewald =-0.8593099E+00 0.986E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000607 1 .order -0.000559 -0.000632 -0.000487 (g-gl).g = 0.219E-02 g.g = 0.249E-02 gl.gl = 0.181E-02 g(Force) = 0.244E-02 g(Stress)= 0.489E-04 ortho = 0.143E-03 gamma = 1.20964 trial = 0.23708 opt step = 0.94834 (harmonic = 1.03309) maximal distance =0.00880695 next E = -688.786741 (d E = -0.00138) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1433836E-03 (-0.9727528E-01) number of electron 560.0000045 magnetization augmentation part 35.1691238 magnetization free energy = -0.676450601217E+03 energy without entropy= -0.676450601217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1900186E-02 (-0.2104071E-02) number of electron 560.0000045 magnetization augmentation part 35.1668844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.9718 free energy = -0.676452501403E+03 energy without entropy= -0.676452501403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9795288E-04 (-0.3469457E-04) number of electron 560.0000045 magnetization augmentation part 35.1673294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 1.0536 1.9068 free energy = -0.676452403450E+03 energy without entropy= -0.676452403450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6876224E-05 (-0.2993294E-04) number of electron 560.0000045 magnetization augmentation part 35.1681857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 2.2762 1.0348 1.0348 free energy = -0.676452410327E+03 energy without entropy= -0.676452410327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9102441E-06 (-0.4953500E-05) number of electron 560.0000045 magnetization augmentation part 35.1681857 magnetization free energy = -0.676452411237E+03 energy without entropy= -0.676452411237E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6564 2 -35.6564 3 -35.3345 4 -35.3345 5 -35.1460 6 -35.1460 7 -35.1460 8 -35.1460 9 -39.1688 10 -39.9241 11 -39.1416 12 -39.1416 13 -39.0551 14 -39.0551 15 -39.0551 16 -39.0551 17 -95.0938 18 -95.0938 19 -95.0938 20 -95.0938 21 -94.8967 22 -94.8967 23 -94.8967 24 -94.8967 25 -93.9202 26 -93.9202 27 -93.7570 28 -93.7570 29 -93.3163 30 -93.3163 31 -93.3163 32 -93.3163 33 -74.4445 34 -74.4445 35 -74.4445 36 -74.4445 37 -74.5292 38 -74.5292 39 -74.5292 40 -74.5292 41 -74.6005 42 -74.6005 43 -74.6005 44 -74.6005 45 -74.7716 46 -74.7716 47 -74.7716 48 -74.7716 49 -74.6050 50 -74.6050 51 -74.6050 52 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0.016892 -0.004083 0.008278 12.69708 4.86062 2.58455 -0.016892 -0.004083 -0.008278 13.15080 0.00000 7.66732 0.006204 -0.000000 0.001157 5.77674 0.00000 1.68006 -0.006204 -0.000000 -0.001157 12.19381 0.00000 8.94935 -0.000388 -0.000000 -0.016890 6.73373 0.00000 0.39803 0.000388 -0.000000 0.016890 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7868865372 eV energy without entropy= -688.7868865371 energy(sigma->0) = -688.78688654 d Force = 0.8421723E-03[ 0.255E-03, 0.143E-02] d Energy = 0.9154042E-03-0.732E-04 d Force =-0.2278694E+01[-0.228E+01,-0.228E+01] d Ewald =-0.2575011E+01 0.296E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1031289E-02 (-0.7810917E-02) number of electron 560.0000045 magnetization augmentation part 35.1689642 magnetization free energy = -0.676453441616E+03 energy without entropy= -0.676453441616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1479766E-03 (-0.1669716E-03) number of electron 560.0000045 magnetization augmentation part 35.1671500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 0.9625 free energy = -0.676453589592E+03 energy without entropy= -0.676453589592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6749178E-05 (-0.2947599E-05) number of electron 560.0000045 magnetization augmentation part 35.1671500 magnetization free energy = -0.676453582843E+03 energy without entropy= -0.676453582843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38200 0.00000 3.93641 0.003508 -0.000000 0.001824 5.54581 0.00000 5.41114 -0.003508 -0.000000 -0.001824 2.81295 0.00000 8.73986 0.002663 -0.000000 -0.004444 16.11486 0.00000 0.60770 -0.002663 -0.000000 0.004444 22.94123 4.97233 7.84639 -0.002746 -0.004417 -0.001722 15.85826 4.97233 1.23954 0.002746 -0.004417 0.001722 5.92242 3.11607 1.37036 0.002746 0.004417 0.001722 13.00539 3.11607 7.97720 -0.002746 0.004417 -0.001722 9.46391 0.00000 4.67378 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.49598 4.04420 4.73918 0.000000 -0.000000 0.000000 14.43183 4.04420 4.60837 0.000000 -0.000000 0.000000 19.64675 4.05087 2.13144 0.004597 -0.003231 0.005249 19.15275 4.05087 6.95449 -0.004597 -0.003231 -0.005249 9.21691 4.03753 7.08531 -0.004597 0.003231 -0.005249 9.71090 4.03753 2.26225 0.004597 0.003231 0.005249 21.31273 5.32939 4.69449 -0.022109 -0.030862 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1.80434 5.73079 0.018152 -0.016863 -0.010440 18.40157 1.80434 3.35514 -0.018152 -0.016863 0.010440 8.46572 6.28405 3.48596 -0.018152 0.016863 0.010440 10.46209 6.28405 5.86160 0.018152 0.016863 -0.010440 19.18981 1.50164 6.68831 0.002186 0.003634 -0.013061 19.60968 1.50164 2.39762 -0.002186 0.003634 0.013061 9.67384 6.58675 2.52843 -0.002186 -0.003634 0.013061 9.25397 6.58675 6.81913 0.002186 -0.003634 -0.013061 3.70893 2.04645 3.08609 -0.000352 0.005105 0.002659 15.21889 2.04645 6.26146 0.000352 0.005105 -0.002659 25.15473 6.04195 6.13065 0.000352 -0.005105 -0.002659 13.64477 6.04195 2.95528 -0.000352 -0.005105 0.002659 22.63313 3.22815 2.45353 -0.011931 0.001065 -0.005917 16.16637 3.22815 6.63240 0.011931 0.001065 0.005917 6.23053 4.86024 6.76322 0.011931 -0.001065 0.005917 12.69728 4.86024 2.58434 -0.011931 -0.001065 -0.005917 13.15132 0.00000 7.66701 0.002128 -0.000000 0.001765 5.77649 0.00000 1.68055 -0.002128 -0.000000 -0.001765 12.19473 0.00000 8.94923 -0.002274 -0.000000 -0.013862 6.73308 0.00000 0.39833 0.002274 -0.000000 0.013862 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7873469986 eV energy without entropy= -688.7873469986 energy(sigma->0) = -688.78734700 d Force = 0.4306324E-03[ 0.382E-03, 0.479E-03] d Energy = 0.4604615E-03-0.298E-04 d Force =-0.1299860E+00[-0.130E+00,-0.130E+00] d Ewald =-0.4656892E+00 0.336E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000460 1 .order -0.000452 -0.000500 -0.000404 (g-gl).g = 0.449E-02 g.g = 0.388E-02 gl.gl = 0.249E-02 g(Force) = 0.368E-02 g(Stress)= 0.200E-03 ortho = 0.356E-03 gamma = 1.80379 trial = 0.11057 opt step = 0.44229 (harmonic = 0.57620) maximal distance =0.00726642 next E = -688.788190 (d E = -0.00130) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1835537E-02 (-0.7000063E-01) number of electron 560.0000044 magnetization augmentation part 35.1708866 magnetization free energy = -0.676455425129E+03 energy without entropy= -0.676455425129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1246672E-02 (-0.1445375E-02) number of electron 560.0000044 magnetization augmentation part 35.1656054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 0.9603 free energy = -0.676456671801E+03 energy without entropy= -0.676456671801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7227005E-04 (-0.2638084E-04) number of electron 560.0000044 magnetization augmentation part 35.1648279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 1.0003 2.0403 free energy = -0.676456599531E+03 energy without entropy= -0.676456599531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6328133E-05 (-0.2194794E-04) number of electron 560.0000044 magnetization augmentation part 35.1656266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 2.2950 0.9962 0.9962 free energy = -0.676456605859E+03 energy without entropy= -0.676456605859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5458933E-06 (-0.3646437E-05) number of electron 560.0000044 magnetization augmentation part 35.1656266 magnetization free energy = -0.676456605313E+03 energy without entropy= -0.676456605313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6550 2 -35.6550 3 -35.3387 4 -35.3387 5 -35.1474 6 -35.1474 7 -35.1474 8 -35.1474 9 -39.1654 10 -39.9356 11 -39.1424 12 -39.1424 13 -39.0570 14 -39.0570 15 -39.0570 16 -39.0570 17 -95.0952 18 -95.0953 19 -95.0952 20 -95.0953 21 -94.8969 22 -94.8969 23 -94.8969 24 -94.8969 25 -93.9229 26 -93.9229 27 -93.7647 28 -93.7647 29 -93.3170 30 -93.3170 31 -93.3170 32 -93.3170 33 -74.4463 34 -74.4463 35 -74.4463 36 -74.4463 37 -74.5332 38 -74.5332 39 -74.5332 40 -74.5332 41 -74.6059 42 -74.6059 43 -74.6059 44 -74.6059 45 -74.7666 46 -74.7666 47 -74.7666 48 -74.7666 49 -74.6110 50 -74.6110 51 -74.6110 52 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-0.003203 0.007734 -0.000655 12.69790 4.85911 2.58371 0.003203 0.007734 0.000655 13.15288 0.00000 7.66608 -0.009148 -0.000000 0.002970 5.77574 0.00000 1.68203 0.009148 -0.000000 -0.002970 12.19748 0.00000 8.94889 -0.007148 -0.000000 -0.005251 6.73114 0.00000 0.39922 0.007148 -0.000000 0.005251 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7882363526 eV energy without entropy= -688.7882363526 energy(sigma->0) = -688.78823635 d Force = 0.8082080E-03[ 0.469E-03, 0.115E-02] d Energy = 0.8893540E-03-0.811E-04 d Force =-0.3860859E+00[-0.383E+00,-0.389E+00] d Ewald =-0.1393272E+01 0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1020389E-02 (-0.2813370E+00) number of electron 560.0000044 magnetization augmentation part 35.1731533 magnetization free energy = -0.676455585470E+03 energy without entropy= -0.676455585470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5119515E-02 (-0.5882209E-02) number of electron 560.0000044 magnetization augmentation part 35.1626460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.676460704985E+03 energy without entropy= -0.676460704985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3046954E-03 (-0.1046895E-03) number of electron 560.0000044 magnetization augmentation part 35.1609449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 0.9992 2.0332 free energy = -0.676460400290E+03 energy without entropy= -0.676460400290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1641952E-04 (-0.8899258E-04) number of electron 560.0000044 magnetization augmentation part 35.1624363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 2.2753 0.9983 0.9983 free energy = -0.676460416709E+03 energy without entropy= -0.676460416709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9870346E-06 (-0.1495938E-04) number of electron 560.0000044 magnetization augmentation part 35.1625794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 2.4441 1.0948 1.0948 0.8290 free energy = -0.676460417696E+03 energy without entropy= -0.676460417696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.1159060E-06 (-0.2661266E-05) number of electron 560.0000044 magnetization augmentation part 35.1625794 magnetization free energy = -0.676460417581E+03 energy without entropy= -0.676460417581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6523 2 -35.6523 3 -35.3453 4 -35.3453 5 -35.1493 6 -35.1493 7 -35.1493 8 -35.1493 9 -39.1595 10 -39.9534 11 -39.1431 12 -39.1431 13 -39.0602 14 -39.0602 15 -39.0602 16 -39.0602 17 -95.0970 18 -95.0970 19 -95.0970 20 -95.0970 21 -94.8980 22 -94.8980 23 -94.8980 24 -94.8980 25 -93.9270 26 -93.9270 27 -93.7766 28 -93.7766 29 -93.3180 30 -93.3179 31 -93.3180 32 -93.3179 33 -74.4485 34 -74.4485 35 -74.4485 36 -74.4485 37 -74.5389 38 -74.5389 39 -74.5389 40 -74.5389 41 -74.6133 42 -74.6133 43 -74.6133 44 -74.6133 45 -74.7593 46 -74.7593 47 -74.7593 48 -74.7593 49 -74.6193 50 -74.6193 51 -74.6193 52 -74.6193 53 -74.5297 54 -74.5297 55 -74.5297 56 -74.5297 57 -74.6654 58 -74.6654 59 -74.6654 60 -74.6654 61 -74.1955 62 -74.1955 63 -74.1955 64 -74.1955 65 -75.7792 66 -75.7792 67 -74.8878 68 -74.8878 69 -75.2652 70 -75.2652 71 -75.2652 72 -75.2652 73 -74.9045 74 -74.9045 75 -74.9045 76 -74.9045 77 -75.0859 78 -75.0859 79 -75.0859 80 -75.0859 81 -75.0901 82 -75.0901 83 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-0.032476 20.91103 4.25841 3.76987 0.017070 -0.019983 0.002907 17.89427 4.25841 5.31604 -0.017070 -0.019983 -0.002907 7.95675 3.82953 5.44769 -0.017070 0.019983 -0.002907 10.97351 3.82953 3.90153 0.017070 0.019983 0.002907 20.74646 5.10204 6.04201 -0.004305 -0.019917 0.023538 18.05885 5.10204 3.04389 0.004305 -0.019917 -0.023538 8.12132 2.98590 3.17555 0.004305 0.019917 -0.023538 10.80893 2.98590 6.17367 -0.004305 0.019917 0.023538 20.86929 6.66254 4.15155 0.014631 -0.028978 0.003511 17.93602 6.66254 4.93436 -0.014631 -0.028978 -0.003511 7.99849 1.42540 5.06602 -0.014631 0.028978 -0.003511 10.93176 1.42540 4.28320 0.014631 0.028978 0.003511 20.34131 1.39628 9.05984 -0.034951 -0.041108 -0.000596 18.46400 1.39628 0.02607 0.034951 -0.041108 0.000596 8.52647 6.69166 0.15773 0.034951 0.041108 0.000596 10.40378 6.69166 9.19149 -0.034951 0.041108 -0.000596 21.30667 3.03267 1.26277 -0.011088 -0.004294 -0.007859 17.49864 3.03267 7.82314 0.011088 -0.004294 0.007859 7.56111 5.05528 7.95479 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-0.011793 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7877867158 eV energy without entropy= -688.7877867158 energy(sigma->0) = -688.78778672 d Force =-0.5014021E-03[-0.194E-02, 0.938E-03] d Energy =-0.4496368E-03-0.518E-04 d Force =-0.7543292E+00[-0.742E+00,-0.767E+00] d Ewald =-0.2769188E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4322064E-02 (-0.1247005E+00) number of electron 560.0000044 magnetization augmentation part 35.1578652 magnetization free energy = -0.676456095632E+03 energy without entropy= -0.676456095632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2247912E-02 (-0.2627838E-02) number of electron 560.0000044 magnetization augmentation part 35.1652516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 0.9303 free energy = -0.676458343545E+03 energy without entropy= -0.676458343545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1491053E-03 (-0.4684417E-04) number of electron 560.0000044 magnetization augmentation part 35.1660908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 0.9969 2.0227 free energy = -0.676458194439E+03 energy without entropy= -0.676458194439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3544839E-05 (-0.4240696E-04) number of electron 560.0000044 magnetization augmentation part 35.1649380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.2544 0.9932 0.9932 free energy = -0.676458197984E+03 energy without entropy= -0.676458197984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3802495E-05 (-0.7137806E-05) number of electron 560.0000044 magnetization augmentation part 35.1649380 magnetization free energy = -0.676458201787E+03 energy without entropy= -0.676458201787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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9.20701 -0.012830 0.009085 -0.015379 21.79834 2.74156 -0.12109 0.012830 0.009085 0.015379 11.86156 5.34658 0.01019 0.012830 -0.009085 0.015379 7.06761 5.34658 9.33829 -0.012830 -0.009085 -0.015379 3.93494 0.00000 2.49109 0.010418 0.000000 -0.002072 14.99422 0.00000 6.85738 -0.010418 0.000000 0.002072 1.94976 0.00000 5.53784 -0.000369 0.000000 0.000977 16.97941 0.00000 3.81064 0.000369 0.000000 -0.000977 23.42468 6.30120 1.01711 -0.002783 0.000813 -0.001732 15.37804 6.30120 8.06881 0.002783 0.000813 0.001732 5.44126 1.78694 8.20009 0.002783 -0.000813 0.001732 13.48790 1.78694 1.14839 -0.002783 -0.000813 -0.001732 20.36236 3.79828 8.57282 -0.022415 0.015488 -0.014983 18.44036 3.79828 0.51310 0.022415 0.015488 0.014983 8.50358 4.28986 0.64438 0.022415 -0.015488 0.014983 10.42558 4.28986 8.70410 -0.022415 -0.015488 -0.014983 20.90954 4.25826 3.77046 0.011857 -0.018041 -0.004561 17.89318 4.25826 5.31546 -0.011857 -0.018041 0.004561 7.95641 3.82988 5.44674 -0.011857 0.018041 0.004561 10.97276 3.82988 3.90174 0.011857 0.018041 -0.004561 20.74452 5.10238 6.04200 0.001491 -0.011912 0.015911 18.05820 5.10238 3.04392 -0.001491 -0.011912 -0.015911 8.12142 2.98576 3.17520 -0.001491 0.011912 -0.015911 10.80774 2.98576 6.17328 0.001491 0.011912 0.015911 20.86836 6.66238 4.15145 0.005317 -0.004367 -0.004747 17.93437 6.66238 4.93447 -0.005317 -0.004367 0.004747 7.99759 1.42576 5.06575 -0.005317 0.004367 0.004747 10.93158 1.42576 4.28273 0.005317 0.004367 -0.004747 20.33925 1.39664 9.05623 -0.021801 -0.017505 0.007791 18.46348 1.39664 0.02968 0.021801 -0.017505 -0.007791 8.52670 6.69150 0.16096 0.021801 0.017505 -0.007791 10.40247 6.69150 9.18751 -0.021801 0.017505 0.007791 21.30403 3.03142 1.26288 -0.006898 -0.003613 -0.010430 17.49870 3.03142 7.82304 0.006898 -0.003613 0.010430 7.56192 5.05672 7.95432 0.006898 0.003613 0.010430 11.36725 5.05672 1.39416 -0.006898 0.003613 -0.010430 22.80424 5.39885 4.79550 -0.020781 -0.006231 -0.003918 15.99849 5.39885 4.29042 0.020781 -0.006231 0.003918 6.06171 2.68929 4.42170 0.020781 0.006231 0.003918 12.86746 2.68929 4.92678 -0.020781 0.006231 -0.003918 3.39534 2.69754 0.11262 0.035493 -0.005734 0.004722 15.53383 2.69754 9.23586 -0.035493 -0.005734 -0.004722 25.47061 5.39061 9.10458 -0.035493 0.005734 -0.004722 13.33212 5.39061 -0.01866 0.035493 0.005734 0.004722 0.81193 0.00000 2.34434 -0.009640 0.000000 0.034564 18.11723 0.00000 7.00414 0.009640 0.000000 -0.034564 9.94760 0.00000 6.66828 0.012540 0.000000 -0.017493 8.98157 0.00000 2.68020 -0.012540 0.000000 0.017493 3.58406 2.73502 6.10031 -0.001000 0.017133 -0.010621 15.34510 2.73502 3.24817 0.001000 0.017133 0.010621 25.28188 5.35312 3.11689 0.001000 -0.017133 0.010621 13.52084 5.35312 5.96903 -0.001000 -0.017133 -0.010621 20.39068 5.89030 1.45482 0.009224 0.001360 0.000260 18.41205 5.89030 7.63110 -0.009224 0.001360 -0.000260 8.47527 2.19785 7.76238 -0.009224 -0.001360 -0.000260 10.45390 2.19785 1.58610 0.009224 -0.001360 0.000260 19.62234 2.21217 6.16853 0.019262 -0.022857 -0.015626 19.18038 2.21217 2.91739 -0.019262 -0.022857 0.015626 9.24360 5.87598 3.04867 -0.019262 0.022857 0.015626 9.68556 5.87598 6.29981 0.019262 0.022857 -0.015626 3.60651 3.02429 3.19162 -0.006882 -0.003239 -0.002883 15.32266 3.02429 6.15686 0.006882 -0.003239 0.002883 25.25944 5.06385 6.02558 0.006882 0.003239 0.002883 13.54329 5.06385 3.06034 -0.006882 0.003239 -0.002883 12.20774 0.00000 7.96719 0.027013 0.000000 0.006012 6.72142 0.00000 1.38129 -0.027013 0.000000 -0.006012 1.77674 0.00000 2.10933 0.007896 0.000000 0.022200 17.15243 0.00000 7.23915 -0.007896 0.000000 -0.022200 0.86854 0.00000 3.33104 0.034247 0.000000 -0.001892 18.06062 0.00000 6.01744 -0.034247 0.000000 0.001892 10.86329 0.00000 7.07572 -0.057820 0.000000 -0.008992 8.06587 0.00000 2.27276 0.057820 0.000000 0.008992 9.35040 0.00000 7.43609 0.027387 0.000000 -0.001919 9.57876 0.00000 1.91239 -0.027387 0.000000 0.001919 4.17478 2.39260 6.83922 0.015813 -0.004284 0.010706 14.75439 2.39260 2.50926 -0.015813 -0.004284 -0.010706 24.69117 5.69554 2.37798 -0.015813 0.004284 -0.010706 14.11156 5.69554 6.70794 0.015813 0.004284 0.010706 3.00181 1.98958 5.82513 -0.009990 -0.003170 -0.003691 15.92736 1.98958 3.52335 0.009990 -0.003170 0.003691 25.86414 6.09856 3.39207 0.009990 0.003170 0.003691 12.93859 6.09856 5.69385 -0.009990 0.003170 -0.003691 21.29735 5.85937 1.05897 -0.016813 -0.003831 0.009740 17.50538 5.85937 8.02695 0.016813 -0.003831 -0.009740 7.56860 2.22877 8.15823 0.016813 0.003831 -0.009740 11.36057 2.22877 1.19025 -0.016813 0.003831 0.009740 20.53890 6.33678 2.32303 0.003537 -0.002704 -0.007113 18.26382 6.33678 6.76289 -0.003537 -0.002704 0.007113 8.32705 1.75136 6.89417 -0.003537 0.002704 0.007113 10.60212 1.75136 2.45431 0.003537 0.002704 -0.007113 20.39779 1.80165 5.73566 -0.006065 0.006529 -0.000856 18.40494 1.80165 3.35025 0.006065 0.006529 0.000856 8.46816 6.28649 3.48153 0.006065 -0.006529 0.000856 10.46101 6.28649 5.86694 -0.006065 -0.006529 -0.000856 19.18223 1.50089 6.68180 -0.023303 -0.013416 0.010897 19.62050 1.50089 2.40411 0.023303 -0.013416 -0.010897 9.68372 6.58726 2.53539 0.023303 0.013416 -0.010897 9.24545 6.58726 6.81308 -0.023303 0.013416 0.010897 3.70955 2.04649 3.08589 -0.006988 0.016252 0.000674 15.21961 2.04649 6.26259 0.006988 0.016252 -0.000674 25.15639 6.04166 6.13131 0.006988 -0.016252 -0.000674 13.64633 6.04166 2.95461 -0.006988 -0.016252 0.000674 22.63509 3.22979 2.45200 0.013287 -0.013436 0.005121 16.16763 3.22979 6.63392 -0.013287 -0.013436 -0.005121 6.23086 4.85836 6.76520 -0.013287 0.013436 -0.005121 12.69831 4.85836 2.58328 0.013287 0.013436 0.005121 13.15393 0.00000 7.66546 -0.017359 0.000000 0.004044 5.77524 0.00000 1.68302 0.017359 0.000000 -0.004044 12.19932 0.00000 8.94866 -0.010466 0.000000 0.000561 6.72985 0.00000 0.39982 0.010466 0.000000 -0.000561 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7884105024 eV energy without entropy= -688.7884105024 energy(sigma->0) = -688.78841050 d Force = 0.6433565E-03[-0.687E-05, 0.129E-02] d Energy = 0.6237866E-03 0.196E-04 d Force = 0.4989761E+00[ 0.504E+00, 0.494E+00] d Ewald = 0.1842366E+01-0.134E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1625737E-02 (-0.2520302E-01) number of electron 560.0000044 magnetization augmentation part 35.1675819 magnetization free energy = -0.676459823721E+03 energy without entropy= -0.676459823721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4312310E-03 (-0.5232520E-03) number of electron 560.0000044 magnetization augmentation part 35.1638803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 1.0033 free energy = -0.676460254952E+03 energy without entropy= -0.676460254952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2915839E-04 (-0.1057642E-04) number of electron 560.0000044 magnetization augmentation part 35.1628084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 1.0496 1.8263 free energy = -0.676460225794E+03 energy without entropy= -0.676460225794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5545589E-06 (-0.6607592E-05) number of electron 560.0000044 magnetization augmentation part 35.1628084 magnetization free energy = -0.676460225239E+03 energy without entropy= -0.676460225239E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6543 2 -35.6543 3 -35.3429 4 -35.3429 5 -35.1487 6 -35.1487 7 -35.1487 8 -35.1487 9 -39.1644 10 -39.9445 11 -39.1437 12 -39.1437 13 -39.0588 14 -39.0588 15 -39.0588 16 -39.0588 17 -95.0966 18 -95.0966 19 -95.0966 20 -95.0966 21 -94.8989 22 -94.8989 23 -94.8989 24 -94.8989 25 -93.9247 26 -93.9247 27 -93.7712 28 -93.7712 29 -93.3180 30 -93.3180 31 -93.3180 32 -93.3180 33 -74.4481 34 -74.4481 35 -74.4481 36 -74.4481 37 -74.5341 38 -74.5341 39 -74.5341 40 -74.5341 41 -74.6094 42 -74.6094 43 -74.6094 44 -74.6094 45 -74.7653 46 -74.7653 47 -74.7653 48 -74.7653 49 -74.6151 50 -74.6151 51 -74.6151 52 -74.6151 53 -74.5320 54 -74.5320 55 -74.5320 56 -74.5320 57 -74.6671 58 -74.6671 59 -74.6671 60 -74.6671 61 -74.1968 62 -74.1968 63 -74.1968 64 -74.1968 65 -75.7826 66 -75.7826 67 -74.8959 68 -74.8959 69 -75.2624 70 -75.2624 71 -75.2624 72 -75.2624 73 -74.9086 74 -74.9086 75 -74.9086 76 -74.9086 77 -75.0833 78 -75.0833 79 -75.0833 80 -75.0833 81 -75.0941 82 -75.0941 83 -75.0941 84 -75.0941 85 -75.0629 86 -75.0629 87 -39.0472 88 -39.0472 89 -39.3479 90 -39.3479 91 -38.0028 92 -38.0028 93 -38.9758 94 -38.9758 95 -38.3573 96 -38.3574 97 -38.3573 98 -38.3574 99 -38.9101 100 -38.9102 101 -38.9101 102 -38.9102 103 -38.3067 104 -38.3068 105 -38.3067 106 -38.3068 107 -38.5629 108 -38.5629 109 -38.5629 110 -38.5629 111 -38.7972 112 -38.7971 113 -38.7972 114 -38.7971 115 -38.7387 116 -38.7388 117 -38.7387 118 -38.7388 119 -38.6456 120 -38.6456 121 -38.6456 122 -38.6456 123 -38.3284 124 -38.3284 125 -38.3284 126 -38.3284 127 -38.5499 128 -38.5499 129 -38.7257 130 -38.7257 E-fermi : -0.3167 XC(G=0): -8.4882 alpha+bet : -7.6350 Fermi energy: -0.3167395889 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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5.35294 5.96893 -0.002897 -0.006458 -0.007606 20.39158 5.89026 1.45519 0.004995 0.003573 0.001731 18.41243 5.89026 7.63085 -0.004995 0.003573 -0.001731 8.47529 2.19791 7.76229 -0.004995 -0.003573 -0.001731 10.45443 2.19791 1.58663 0.004995 -0.003573 0.001731 19.62206 2.21211 6.16884 0.017786 -0.024203 -0.011817 19.18195 2.21211 2.91720 -0.017786 -0.024203 0.011817 9.24481 5.87606 3.04864 -0.017786 0.024203 0.011817 9.68492 5.87606 6.30028 0.017786 0.024203 -0.011817 3.60666 3.02440 3.19145 -0.005723 0.004045 0.000991 15.32306 3.02440 6.15747 0.005723 0.004045 -0.000991 25.26020 5.06377 6.02603 0.005723 -0.004045 -0.000991 13.54381 5.06377 3.06001 -0.005723 -0.004045 0.000991 12.20892 0.00000 7.96723 0.016033 0.000000 0.003154 6.72080 0.00000 1.38168 -0.016033 0.000000 -0.003154 1.77742 0.00000 2.11032 -0.012492 0.000000 0.027097 17.15230 0.00000 7.23859 0.012492 0.000000 -0.027097 0.87131 0.00000 3.33389 0.034120 0.000000 -0.002566 18.05841 0.00000 6.01503 -0.034120 0.000000 0.002566 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0.000000 -0.002083 12.20086 0.00000 8.94857 -0.011079 0.000000 0.006430 6.72886 0.00000 0.40035 0.011079 0.000000 -0.006430 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7889824644 eV energy without entropy= -688.7889824644 energy(sigma->0) = -688.78898246 d Force = 0.5110901E-03[ 0.393E-03, 0.629E-03] d Energy = 0.5719620E-03-0.609E-04 d Force = 0.6209764E+00[ 0.622E+00, 0.620E+00] d Ewald =-0.1742636E+00 0.795E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000572 1 .order -0.000518 -0.000641 -0.000396 (g-gl).g = 0.339E-02 g.g = 0.285E-02 gl.gl = 0.388E-02 g(Force) = 0.283E-02 g(Stress)= 0.178E-04 ortho = 0.570E-04 gamma = 0.87173 trial = 0.22118 opt step = 0.33952 (harmonic = 0.57866) maximal distance =0.00524419 next E = -688.789097 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8894479E-03 (-0.7246720E-02) number of electron 560.0000044 magnetization augmentation part 35.1646498 magnetization free energy = -0.676461115242E+03 energy without entropy= -0.676461115242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1301099E-03 (-0.1544478E-03) number of electron 560.0000044 magnetization augmentation part 35.1628156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 1.0231 free energy = -0.676461245351E+03 energy without entropy= -0.676461245351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6477028E-05 (-0.3016230E-05) number of electron 560.0000044 magnetization augmentation part 35.1628156 magnetization free energy = -0.676461238874E+03 energy without entropy= -0.676461238874E+03 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0.00000 303 7.4535 0.00000 304 7.4801 0.00000 305 7.5298 0.00000 306 7.5359 0.00000 307 7.6152 0.00000 308 7.6686 0.00000 309 7.6789 0.00000 310 7.7446 0.00000 311 7.7535 0.00000 312 7.8420 0.00000 313 7.8761 0.00000 314 7.8899 0.00000 315 7.9163 0.00000 316 7.9269 0.00000 317 7.9564 0.00000 318 7.9723 0.00000 319 7.9993 0.00000 320 8.0130 0.00000 321 8.0342 0.00000 322 8.0451 0.00000 323 8.1059 0.00000 324 8.1332 0.00000 325 8.1590 0.00000 326 8.2234 0.00000 327 8.2661 0.00000 328 8.2776 0.00000 329 8.3222 0.00000 330 8.3602 0.00000 331 8.3687 0.00000 332 8.4010 0.00000 333 8.4252 0.00000 334 8.4315 0.00000 335 8.4981 0.00000 336 8.5464 0.00000 337 8.5466 0.00000 338 8.5719 0.00000 339 8.5759 0.00000 340 8.5792 0.00000 341 8.6178 0.00000 342 8.6446 0.00000 343 8.6533 0.00000 344 8.6579 0.00000 345 8.7771 0.00000 346 8.8140 0.00000 347 8.8533 0.00000 348 8.8656 0.00000 349 8.8804 0.00000 350 8.9283 0.00000 351 8.9644 0.00000 352 8.9795 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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0.000000 -0.001204 12.20169 0.00000 8.94852 -0.011323 0.000000 0.009833 6.72833 0.00000 0.40063 0.011323 0.000000 -0.009833 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7892197397 eV energy without entropy= -688.7892197397 energy(sigma->0) = -688.78921974 d Force = 0.2070684E-03[ 0.204E-03, 0.210E-03] d Energy = 0.2372753E-03-0.302E-04 d Force = 0.3330881E+00[ 0.333E+00, 0.333E+00] d Ewald =-0.9244800E-01 0.426E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1433120E-02 (-0.2866819E-01) number of electron 560.0000044 magnetization augmentation part 35.1653445 magnetization free energy = -0.676462678472E+03 energy without entropy= -0.676462678472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4907188E-03 (-0.5909533E-03) number of electron 560.0000044 magnetization augmentation part 35.1616353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0309 1.0309 free energy = -0.676463169190E+03 energy without entropy= -0.676463169190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2483385E-04 (-0.1234923E-04) number of electron 560.0000044 magnetization augmentation part 35.1606045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 1.0380 1.8766 free energy = -0.676463144357E+03 energy without entropy= -0.676463144357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3884903E-05 (-0.7308144E-05) number of electron 560.0000044 magnetization augmentation part 35.1606045 magnetization free energy = -0.676463148241E+03 energy without entropy= -0.676463148241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6551 2 -35.6551 3 -35.3449 4 -35.3449 5 -35.1498 6 -35.1498 7 -35.1498 8 -35.1498 9 -39.1682 10 -39.9477 11 -39.1457 12 -39.1457 13 -39.0601 14 -39.0601 15 -39.0601 16 -39.0601 17 -95.0985 18 -95.0985 19 -95.0985 20 -95.0985 21 -94.9006 22 -94.9006 23 -94.9006 24 -94.9006 25 -93.9253 26 -93.9253 27 -93.7741 28 -93.7741 29 -93.3196 30 -93.3196 31 -93.3196 32 -93.3196 33 -74.4480 34 -74.4480 35 -74.4480 36 -74.4480 37 -74.5332 38 -74.5332 39 -74.5332 40 -74.5332 41 -74.6119 42 -74.6119 43 -74.6119 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3.23102 6.63536 -0.016163 -0.018892 -0.006692 6.23086 4.85719 6.76705 -0.016163 0.018892 -0.006692 12.69975 4.85719 2.58256 0.016163 0.018892 0.006692 13.15596 0.00000 7.66440 0.006964 0.000000 -0.001079 5.77465 0.00000 1.68521 -0.006964 0.000000 0.001079 12.20334 0.00000 8.94842 -0.011646 0.000000 0.015984 6.72727 0.00000 0.40119 0.011646 0.000000 -0.015984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7895772204 eV energy without entropy= -688.7895772204 energy(sigma->0) = -688.78957722 d Force = 0.2898090E-03[ 0.172E-03, 0.407E-03] d Energy = 0.3574807E-03-0.677E-04 d Force = 0.6678284E+00[ 0.669E+00, 0.667E+00] d Ewald =-0.1832445E+00 0.851E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1335816E-02 (-0.1154929E+00) number of electron 560.0000045 magnetization augmentation part 35.1667539 magnetization free energy = -0.676464480172E+03 energy without entropy= -0.676464480172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2040674E-02 (-0.2425371E-02) number of electron 560.0000045 magnetization augmentation part 35.1591776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 1.0082 free energy = -0.676466520846E+03 energy without entropy= -0.676466520846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1103566E-03 (-0.4733923E-04) number of electron 560.0000045 magnetization augmentation part 35.1570660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 1.0390 1.8495 free energy = -0.676466410490E+03 energy without entropy= -0.676466410490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1244831E-04 (-0.2945595E-04) number of electron 560.0000045 magnetization augmentation part 35.1580442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 2.2206 1.0429 1.0429 free energy = -0.676466422938E+03 energy without entropy= -0.676466422938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2127628E-05 (-0.5239173E-05) number of electron 560.0000045 magnetization augmentation part 35.1580442 magnetization free energy = -0.676466425066E+03 energy without entropy= -0.676466425066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6559 2 -35.6559 3 -35.3477 4 -35.3477 5 -35.1511 6 -35.1511 7 -35.1511 8 -35.1511 9 -39.1732 10 -39.9519 11 -39.1483 12 -39.1483 13 -39.0616 14 -39.0616 15 -39.0616 16 -39.0616 17 -95.1009 18 -95.1009 19 -95.1009 20 -95.1009 21 -94.9029 22 -94.9029 23 -94.9029 24 -94.9029 25 -93.9262 26 -93.9262 27 -93.7782 28 -93.7782 29 -93.3218 30 -93.3218 31 -93.3218 32 -93.3218 33 -74.4465 34 -74.4465 35 -74.4465 36 -74.4465 37 -74.5317 38 -74.5317 39 -74.5317 40 -74.5317 41 -74.6152 42 -74.6152 43 -74.6152 44 -74.6152 45 -74.7718 46 -74.7718 47 -74.7718 48 -74.7718 49 -74.6143 50 -74.6143 51 -74.6143 52 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0.656E-08 -.208E-03 ----------------------------------------------------------------------------------------------- -.820E-10 -.105E-09 0.317E-09 0.178E-12 -.488E-12 0.270E-12 0.178E-13 0.888E-15 -.178E-14 0.669E-11 -.105E-10 -.249E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38176 0.00000 3.93446 0.006202 0.000000 0.003542 5.55004 0.00000 5.41609 -0.006202 0.000000 -0.003542 2.81143 0.00000 8.74335 0.000876 0.000000 -0.001156 16.12037 0.00000 0.60720 -0.000876 0.000000 0.001156 22.94355 4.97369 7.85071 0.002197 -0.006131 -0.005495 15.86527 4.97369 1.23580 -0.002197 -0.006131 0.005495 5.92676 3.11457 1.36782 -0.002197 0.006131 0.005495 13.00503 3.11457 7.98273 0.002197 0.006131 -0.005495 9.46590 0.00000 4.67528 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.49664 4.04413 4.74129 0.000000 0.000000 0.000000 14.43515 4.04413 4.60927 0.000000 0.000000 0.000000 19.65025 4.04957 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12.70093 4.85624 2.58197 0.018579 0.023201 0.007964 13.15764 0.00000 7.66354 0.026696 -0.000000 -0.005343 5.77416 0.00000 1.68702 -0.026696 0.000000 0.005343 12.20665 0.00000 8.94823 -0.012252 -0.000000 0.028495 6.72515 0.00000 0.40232 0.012252 0.000000 -0.028495 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7897536179 eV energy without entropy= -688.7897536179 energy(sigma->0) = -688.78975362 d Force = 0.1219442E-03[-0.101E-03, 0.345E-03] d Energy = 0.1763975E-03-0.545E-04 d Force = 0.1342266E+01[ 0.135E+01, 0.134E+01] d Ewald =-0.3599302E+00 0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8457059E-03 (-0.1552771E-01) number of electron 560.0000046 magnetization augmentation part 35.1604139 magnetization free energy = -0.676467268644E+03 energy without entropy= -0.676467268644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2912663E-03 (-0.3247519E-03) number of electron 560.0000046 magnetization augmentation part 35.1588964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 0.9603 free energy = -0.676467559910E+03 energy without entropy= -0.676467559910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1250799E-04 (-0.4905593E-05) number of electron 560.0000046 magnetization augmentation part 35.1586514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 1.0085 1.9909 free energy = -0.676467547403E+03 energy without entropy= -0.676467547403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1627515E-05 (-0.4410356E-05) number of electron 560.0000046 magnetization augmentation part 35.1586514 magnetization free energy = -0.676467549030E+03 energy without entropy= -0.676467549030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6561 2 -35.6561 3 -35.3489 4 -35.3489 5 -35.1517 6 -35.1518 7 -35.1517 8 -35.1518 9 -39.1741 10 -39.9537 11 -39.1489 12 -39.1489 13 -39.0619 14 -39.0619 15 -39.0619 16 -39.0619 17 -95.1006 18 -95.1006 19 -95.1006 20 -95.1006 21 -94.9036 22 -94.9036 23 -94.9036 24 -94.9036 25 -93.9262 26 -93.9262 27 -93.7791 28 -93.7791 29 -93.3225 30 -93.3225 31 -93.3225 32 -93.3225 33 -74.4484 34 -74.4484 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0.004535 25.16014 6.04053 6.13278 0.011803 0.003294 0.004535 13.64894 6.04053 2.95345 -0.011803 0.003294 -0.004535 22.63981 3.23225 2.44946 0.014791 -0.022607 0.005739 16.16927 3.23225 6.63677 -0.014791 -0.022607 -0.005739 6.23065 4.85590 6.76899 -0.014791 0.022607 -0.005739 12.70118 4.85590 2.58167 0.014791 0.022607 0.005739 13.15805 0.00000 7.66304 0.029181 0.000000 -0.005691 5.77378 0.00000 1.68762 -0.029181 0.000000 0.005691 12.20751 0.00000 8.94810 -0.012387 0.000000 0.027579 6.72432 0.00000 0.40256 0.012387 -0.000000 -0.027579 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7901709787 eV energy without entropy= -688.7901709787 energy(sigma->0) = -688.79017098 d Force = 0.3924221E-03[ 0.340E-03, 0.445E-03] d Energy = 0.4173608E-03-0.249E-04 d Force =-0.2325146E+00[-0.232E+00,-0.233E+00] d Ewald =-0.5692135E+00 0.337E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000417 1 .order -0.000387 -0.000440 -0.000334 (g-gl).g = 0.643E-02 g.g = 0.677E-02 gl.gl = 0.285E-02 g(Force) = 0.642E-02 g(Stress)= 0.345E-03 ortho =-0.394E-03 gamma = 2.25967 trial = 0.07484 opt step = 0.29936 (harmonic = 0.31082) maximal distance =0.01077019 next E = -688.790667 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6530971E-03 (-0.1399665E+00) number of electron 560.0000047 magnetization augmentation part 35.1650115 magnetization free energy = -0.676468200500E+03 energy without entropy= -0.676468200500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2545450E-02 (-0.2889660E-02) number of electron 560.0000047 magnetization augmentation part 35.1601323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.676470745950E+03 energy without entropy= -0.676470745950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1307576E-03 (-0.4514668E-04) number of electron 560.0000047 magnetization augmentation part 35.1590745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 1.0147 1.9397 free energy = -0.676470615192E+03 energy without entropy= -0.676470615192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8559291E-05 (-0.4154181E-04) number of electron 560.0000047 magnetization augmentation part 35.1599578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 2.2467 0.9954 0.9954 free energy = -0.676470623752E+03 energy without entropy= -0.676470623752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2326298E-05 (-0.7223706E-05) number of electron 560.0000047 magnetization augmentation part 35.1599578 magnetization free energy = -0.676470626078E+03 energy without entropy= -0.676470626078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6556 2 -35.6556 3 -35.3518 4 -35.3518 5 -35.1529 6 -35.1529 7 -35.1529 8 -35.1529 9 -39.1762 10 -39.9596 11 -39.1507 12 -39.1507 13 -39.0631 14 -39.0631 15 -39.0631 16 -39.0631 17 -95.0999 18 -95.0999 19 -95.0999 20 -95.0999 21 -94.9059 22 -94.9059 23 -94.9059 24 -94.9059 25 -93.9261 26 -93.9261 27 -93.7820 28 -93.7820 29 -93.3246 30 -93.3246 31 -93.3246 32 -93.3246 33 -74.4510 34 -74.4510 35 -74.4510 36 -74.4510 37 -74.5338 38 -74.5338 39 -74.5338 40 -74.5338 41 -74.6124 42 -74.6123 43 -74.6124 44 -74.6123 45 -74.7727 46 -74.7727 47 -74.7727 48 -74.7727 49 -74.6159 50 -74.6160 51 -74.6159 52 -74.6160 53 -74.5378 54 -74.5378 55 -74.5378 56 -74.5378 57 -74.6681 58 -74.6681 59 -74.6681 60 -74.6681 61 -74.2085 62 -74.2085 63 -74.2085 64 -74.2085 65 -75.7739 66 -75.7739 67 -74.9091 68 -74.9091 69 -75.2673 70 -75.2673 71 -75.2673 72 -75.2673 73 -74.9133 74 -74.9133 75 -74.9133 76 -74.9133 77 -75.0690 78 -75.0690 79 -75.0690 80 -75.0690 81 -75.0912 82 -75.0912 83 -75.0912 84 -75.0912 85 -75.0728 86 -75.0728 87 -39.0284 88 -39.0284 89 -39.3206 90 -39.3206 91 -38.0289 92 -38.0289 93 -38.9858 94 -38.9858 95 -38.3536 96 -38.3536 97 -38.3536 98 -38.3536 99 -38.9106 100 -38.9107 101 -38.9106 102 -38.9107 103 -38.3168 104 -38.3169 105 -38.3168 106 -38.3169 107 -38.5697 108 -38.5696 109 -38.5697 110 -38.5696 111 -38.7963 112 -38.7963 113 -38.7963 114 -38.7963 115 -38.7065 116 -38.7065 117 -38.7065 118 -38.7065 119 -38.6480 120 -38.6480 121 -38.6480 122 -38.6480 123 -38.3290 124 -38.3290 125 -38.3290 126 -38.3290 127 -38.5692 128 -38.5692 129 -38.7420 130 -38.7420 E-fermi : -0.2057 XC(G=0): -8.4849 alpha+bet : -7.6303 Fermi energy: -0.2057069572 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3708 2.00000 2 -28.3708 2.00000 3 -28.0786 2.00000 4 -28.0786 2.00000 5 -27.8791 2.00000 6 -27.8791 2.00000 7 -27.8713 2.00000 8 -27.8712 2.00000 9 -23.5057 2.00000 10 -23.4970 2.00000 11 -23.4462 2.00000 12 -23.4434 2.00000 13 -23.2941 2.00000 14 -23.2861 2.00000 15 -23.2336 2.00000 16 -23.2273 2.00000 17 -20.4844 2.00000 18 -20.4757 2.00000 19 -19.9586 2.00000 20 -19.9451 2.00000 21 -19.9390 2.00000 22 -19.9343 2.00000 23 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-0.004539 0.025152 8.12057 2.98746 3.17516 0.003319 0.004539 0.025152 10.81136 2.98746 6.17583 -0.003319 0.004539 -0.025152 20.87119 6.66256 4.15121 -0.000585 -0.018969 0.008680 17.93868 6.66256 4.93419 0.000585 -0.018969 -0.008680 7.99971 1.42528 5.06699 0.000585 0.018969 -0.008680 10.93222 1.42528 4.28400 -0.000585 0.018969 0.008680 20.34352 1.39419 9.06922 0.014973 0.017063 0.001142 18.46634 1.39419 0.01618 -0.014973 0.017063 -0.001142 8.52738 6.69365 0.14897 -0.014973 -0.017063 -0.001142 10.40456 6.69365 9.20202 0.014973 -0.017063 0.001142 21.31151 3.03557 1.26147 0.002561 0.006426 0.008448 17.49835 3.03557 7.82393 -0.002561 0.006426 -0.008448 7.55939 5.05226 7.95673 -0.002561 -0.006426 -0.008448 11.37255 5.05226 1.39426 0.002561 -0.006426 0.008448 22.80833 5.40117 4.79555 -0.014761 -0.013012 -0.011436 16.00154 5.40117 4.28985 0.014761 -0.013012 0.011436 6.06257 2.68667 4.42265 0.014761 0.013012 0.011436 12.86936 2.68667 4.92834 -0.014761 0.013012 -0.011436 3.39971 2.69793 0.11425 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2.99804 1.99207 5.82187 0.005749 0.017299 0.005280 15.93389 1.99207 3.52912 -0.005749 0.017299 -0.005280 25.87286 6.09577 3.39633 -0.005749 -0.017299 -0.005280 12.93700 6.09577 5.68907 0.005749 -0.017299 0.005280 21.30469 5.86224 1.06688 0.004349 -0.008782 -0.001539 17.50517 5.86224 8.01852 -0.004349 -0.008782 0.001539 7.56621 2.22559 8.15132 -0.004349 0.008782 0.001539 11.36573 2.22559 1.19967 0.004349 0.008782 -0.001539 20.53709 6.33649 2.32642 0.008689 -0.001986 -0.002544 18.27277 6.33649 6.75898 -0.008689 -0.001986 0.002544 8.33381 1.75135 6.89177 -0.008689 0.001986 0.002544 10.59813 1.75135 2.45922 0.008689 0.001986 -0.002544 20.39624 1.79500 5.74841 0.024655 -0.003298 -0.024193 18.41363 1.79500 3.33699 -0.024655 -0.003298 0.024193 8.47466 6.29284 3.46979 -0.024655 0.003298 0.024193 10.45727 6.29284 5.88120 0.024655 0.003298 -0.024193 19.15846 1.49778 6.66498 -0.017907 0.004575 0.004858 19.65141 1.49778 2.42042 0.017907 0.004575 -0.004858 9.71244 6.59005 2.55322 0.017907 -0.004575 -0.004858 9.21949 6.59005 6.79777 -0.017907 -0.004575 0.004858 3.71031 2.04797 3.08538 -0.012613 -0.000191 -0.004279 15.22163 2.04797 6.26561 0.012613 -0.000191 0.004279 25.16059 6.03986 6.13281 0.012613 0.000191 0.004279 13.64927 6.03986 2.95259 -0.012613 0.000191 -0.004279 22.64091 3.23293 2.44798 0.003405 -0.020674 -0.000907 16.16895 3.23293 6.63742 -0.003405 -0.020674 0.000907 6.22999 4.85490 6.77022 -0.003405 0.020674 0.000907 12.70195 4.85490 2.58077 0.003405 0.020674 -0.000907 13.15930 0.00000 7.66156 0.036380 0.000000 -0.006630 5.77264 0.00000 1.68943 -0.036380 0.000000 0.006630 12.21010 0.00000 8.94769 -0.012695 0.000000 0.024021 6.72183 0.00000 0.40330 0.012695 0.000000 -0.024021 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7911321355 eV energy without entropy= -688.7911321355 energy(sigma->0) = -688.79113214 d Force = 0.8933798E-03[ 0.767E-03, 0.102E-02] d Energy = 0.9611568E-03-0.678E-04 d Force =-0.6911960E+00[-0.686E+00,-0.696E+00] d Ewald =-0.1701523E+01 0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4807638E-02 (-0.5586711E+00) number of electron 560.0000050 magnetization augmentation part 35.1719572 magnetization free energy = -0.676465816114E+03 energy without entropy= -0.676465816114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1011814E-01 (-0.1142596E-01) number of electron 560.0000050 magnetization augmentation part 35.1625178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 0.9450 free energy = -0.676475934249E+03 energy without entropy= -0.676475934249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5208076E-03 (-0.1733939E-03) number of electron 560.0000050 magnetization augmentation part 35.1600176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 1.0190 1.9470 free energy = -0.676475413442E+03 energy without entropy= -0.676475413442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3263562E-04 (-0.1597250E-03) number of electron 560.0000050 magnetization augmentation part 35.1616480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 2.2559 1.0038 1.0038 free energy = -0.676475446077E+03 energy without entropy= -0.676475446077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1525443E-04 (-0.2787973E-04) number of electron 560.0000050 magnetization augmentation part 35.1618235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.4397 1.0845 1.0845 0.8265 free energy = -0.676475461332E+03 energy without entropy= -0.676475461332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2183289E-05 (-0.3706274E-05) number of electron 560.0000050 magnetization augmentation part 35.1618235 magnetization free energy = -0.676475463515E+03 energy without entropy= -0.676475463515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6545 2 -35.6545 3 -35.3582 4 -35.3582 5 -35.1556 6 -35.1556 7 -35.1556 8 -35.1556 9 -39.1800 10 -39.9715 11 -39.1542 12 -39.1542 13 -39.0653 14 -39.0653 15 -39.0653 16 -39.0653 17 -95.0985 18 -95.0985 19 -95.0985 20 -95.0985 21 -94.9107 22 -94.9107 23 -94.9107 24 -94.9107 25 -93.9259 26 -93.9259 27 -93.7880 28 -93.7880 29 -93.3287 30 -93.3287 31 -93.3287 32 -93.3287 33 -74.4569 34 -74.4569 35 -74.4569 36 -74.4569 37 -74.5366 38 -74.5366 39 -74.5366 40 -74.5366 41 -74.6082 42 -74.6082 43 -74.6082 44 -74.6082 45 -74.7741 46 -74.7741 47 -74.7741 48 -74.7741 49 -74.6175 50 -74.6175 51 -74.6175 52 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XC(G=0): -8.4831 alpha+bet : -7.6281 Fermi energy: -0.2069689040 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3699 2.00000 2 -28.3699 2.00000 3 -28.0849 2.00000 4 -28.0848 2.00000 5 -27.8818 2.00000 6 -27.8817 2.00000 7 -27.8740 2.00000 8 -27.8739 2.00000 9 -23.5070 2.00000 10 -23.4983 2.00000 11 -23.4476 2.00000 12 -23.4449 2.00000 13 -23.2948 2.00000 14 -23.2868 2.00000 15 -23.2348 2.00000 16 -23.2285 2.00000 17 -20.4879 2.00000 18 -20.4794 2.00000 19 -19.9628 2.00000 20 -19.9477 2.00000 21 -19.9430 2.00000 22 -19.9398 2.00000 23 -19.8671 2.00000 24 -19.8665 2.00000 25 -19.7958 2.00000 26 -19.7857 2.00000 27 -19.7805 2.00000 28 -19.7641 2.00000 29 -19.7223 2.00000 30 -19.7155 2.00000 31 -19.7134 2.00000 32 -19.7018 2.00000 33 -19.6958 2.00000 34 -19.6924 2.00000 35 -19.6794 2.00000 36 -19.6707 2.00000 37 -19.4194 2.00000 38 -19.3909 2.00000 39 -19.3256 2.00000 40 -19.3167 2.00000 41 -19.2925 2.00000 42 -19.2874 2.00000 43 -19.2667 2.00000 44 -19.2644 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12.70349 4.85290 2.57897 -0.019202 0.016807 -0.014052 13.16179 0.00000 7.65858 0.051054 0.000000 -0.008652 5.77036 0.00000 1.69306 -0.051054 0.000000 0.008652 12.21529 0.00000 8.94687 -0.013298 0.000000 0.017738 6.71686 0.00000 0.40477 0.013298 0.000000 -0.017738 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7917567259 eV energy without entropy= -688.7917567259 energy(sigma->0) = -688.79175673 d Force = 0.6335676E-03[-0.266E-03, 0.153E-02] d Energy = 0.6245904E-03 0.898E-05 d Force =-0.1353064E+01[-0.133E+01,-0.137E+01] d Ewald =-0.3374973E+01 0.202E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4571473E-03 (-0.9430158E-01) number of electron 560.0000052 magnetization augmentation part 35.1640612 magnetization free energy = -0.676475918479E+03 energy without entropy= -0.676475918479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1769805E-02 (-0.1926867E-02) number of electron 560.0000052 magnetization augmentation part 35.1624458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.676477688284E+03 energy without entropy= -0.676477688284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9353193E-04 (-0.2826688E-04) number of electron 560.0000052 magnetization augmentation part 35.1629756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 1.0037 2.1037 free energy = -0.676477594752E+03 energy without entropy= -0.676477594752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7834169E-05 (-0.2983442E-04) number of electron 560.0000052 magnetization augmentation part 35.1638187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 2.3409 1.0035 1.0035 free energy = -0.676477602586E+03 energy without entropy= -0.676477602586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1388747E-05 (-0.5290928E-05) number of electron 560.0000052 magnetization augmentation part 35.1638187 magnetization free energy = -0.676477603975E+03 energy without entropy= -0.676477603975E+03 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-0.005059 -0.011195 10.59386 1.75122 2.46256 0.011678 -0.005059 0.011195 20.39326 1.78921 5.75704 0.013579 -0.004929 -0.021086 18.41811 1.78921 3.32570 -0.013579 -0.004929 0.021086 8.47837 6.29742 3.46011 -0.013579 0.004929 0.021086 10.45352 6.29742 5.89145 0.013579 0.004929 -0.021086 19.13607 1.49522 6.64988 -0.011646 0.000951 0.005152 19.67530 1.49522 2.43286 0.011646 0.000951 -0.005152 9.73556 6.59142 2.56727 0.011646 -0.000951 -0.005152 9.19633 6.59142 6.78429 -0.011646 -0.000951 0.005152 3.71007 2.04895 3.08444 -0.010541 0.010892 -0.000609 15.22183 2.04895 6.26712 0.010541 0.010892 0.000609 25.16156 6.03769 6.13271 0.010541 -0.010892 0.000609 13.64981 6.03769 2.95003 -0.010541 -0.010892 -0.000609 22.64342 3.23456 2.44359 -0.002720 -0.016782 -0.004054 16.16795 3.23456 6.63915 0.002720 -0.016782 0.004054 6.22821 4.85208 6.77356 0.002720 0.016782 0.004054 12.70369 4.85208 2.57800 -0.002720 0.016782 -0.004054 13.16309 0.00000 7.65699 0.021866 0.000000 0.000168 5.76881 0.00000 1.69456 -0.021866 0.000000 -0.000168 12.21705 0.00000 8.94638 -0.015020 0.000000 0.014905 6.71485 0.00000 0.40518 0.015020 0.000000 -0.014905 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7930621323 eV energy without entropy= -688.7930621323 energy(sigma->0) = -688.79306213 d Force = 0.1285616E-02[ 0.964E-03, 0.161E-02] d Energy = 0.1305406E-02-0.198E-04 d Force =-0.1779993E+01[-0.178E+01,-0.178E+01] d Ewald =-0.1922013E+01 0.142E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001305 1 .order -0.001277 -0.001594 -0.000959 (g-gl).g = 0.590E-02 g.g = 0.838E-02 gl.gl = 0.677E-02 g(Force) = 0.819E-02 g(Stress)= 0.199E-03 ortho =-0.890E-03 gamma = 0.87180 trial = 0.20955 opt step = 0.52544 (harmonic = 0.52544) maximal distance =0.01662820 next E = -688.793756 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1787851E-02 (-0.2136394E+00) number of electron 560.0000053 magnetization augmentation part 35.1668122 magnetization free energy = -0.676475814736E+03 energy without entropy= -0.676475814736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3963328E-02 (-0.4323383E-02) number of electron 560.0000053 magnetization augmentation part 35.1643118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.676479778064E+03 energy without entropy= -0.676479778064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2164822E-03 (-0.6283016E-04) number of electron 560.0000053 magnetization augmentation part 35.1650175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 1.0042 2.1010 free energy = -0.676479561582E+03 energy without entropy= -0.676479561582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1514913E-04 (-0.6733446E-04) number of electron 560.0000053 magnetization augmentation part 35.1662572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 2.3384 1.0071 1.0071 free energy = -0.676479576731E+03 energy without entropy= -0.676479576731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3509755E-05 (-0.1192820E-04) number of electron 560.0000053 magnetization augmentation part 35.1657112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.4651 1.1070 1.1070 0.8227 free energy = -0.676479580241E+03 energy without entropy= -0.676479580241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1005683E-06 (-0.1427896E-05) number of electron 560.0000053 magnetization augmentation part 35.1657112 magnetization free energy = -0.676479580341E+03 energy without entropy= -0.676479580341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6509 2 -35.6509 3 -35.3634 4 -35.3634 5 -35.1567 6 -35.1567 7 -35.1567 8 -35.1567 9 -39.1736 10 -39.9930 11 -39.1505 12 -39.1505 13 -39.0668 14 -39.0668 15 -39.0668 16 -39.0668 17 -95.0934 18 -95.0934 19 -95.0934 20 -95.0934 21 -94.9128 22 -94.9128 23 -94.9128 24 -94.9128 25 -93.9297 26 -93.9297 27 -93.7991 28 -93.7991 29 -93.3275 30 -93.3275 31 -93.3275 32 -93.3275 33 -74.4607 34 -74.4607 35 -74.4607 36 -74.4607 37 -74.5261 38 -74.5261 39 -74.5261 40 -74.5261 41 -74.6165 42 -74.6165 43 -74.6165 44 -74.6165 45 -74.7696 46 -74.7696 47 -74.7696 48 -74.7696 49 -74.6272 50 -74.6272 51 -74.6272 52 -74.6272 53 -74.5378 54 -74.5378 55 -74.5378 56 -74.5378 57 -74.6575 58 -74.6575 59 -74.6575 60 -74.6575 61 -74.2162 62 -74.2162 63 -74.2162 64 -74.2162 65 -75.7677 66 -75.7677 67 -74.9202 68 -74.9202 69 -75.2766 70 -75.2766 71 -75.2766 72 -75.2766 73 -74.9130 74 -74.9130 75 -74.9130 76 -74.9130 77 -75.0466 78 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7.8234 0.00000 313 7.8647 0.00000 314 7.8992 0.00000 315 7.9226 0.00000 316 7.9597 0.00000 317 7.9601 0.00000 318 7.9650 0.00000 319 7.9822 0.00000 320 8.0121 0.00000 321 8.0449 0.00000 322 8.0522 0.00000 323 8.1131 0.00000 324 8.1284 0.00000 325 8.1630 0.00000 326 8.2193 0.00000 327 8.2530 0.00000 328 8.2770 0.00000 329 8.3169 0.00000 330 8.3618 0.00000 331 8.3650 0.00000 332 8.4045 0.00000 333 8.4292 0.00000 334 8.4325 0.00000 335 8.4894 0.00000 336 8.5450 0.00000 337 8.5502 0.00000 338 8.5589 0.00000 339 8.5756 0.00000 340 8.5891 0.00000 341 8.6225 0.00000 342 8.6363 0.00000 343 8.6499 0.00000 344 8.6601 0.00000 345 8.7792 0.00000 346 8.8071 0.00000 347 8.8408 0.00000 348 8.8672 0.00000 349 8.8678 0.00000 350 8.9163 0.00000 351 8.9545 0.00000 352 8.9841 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3663 2.00000 2 -28.3663 2.00000 3 -28.0900 2.00000 4 -28.0900 2.00000 5 -27.8827 2.00000 6 -27.8827 2.00000 7 -27.8749 2.00000 8 -27.8749 2.00000 9 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-0.000000 0.011233 6.71182 0.00000 0.40580 0.017537 -0.000000 -0.011233 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7937902872 eV energy without entropy= -688.7937902872 energy(sigma->0) = -688.79379029 d Force = 0.6942443E-03[-0.648E-04, 0.145E-02] d Energy = 0.7281549E-03-0.339E-04 d Force =-0.2673406E+01[-0.267E+01,-0.268E+01] d Ewald =-0.2887697E+01 0.214E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4604767E-03 (-0.4985761E-01) number of electron 560.0000053 magnetization augmentation part 35.1653386 magnetization free energy = -0.676480040717E+03 energy without entropy= -0.676480040717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8841623E-03 (-0.9802389E-03) number of electron 560.0000053 magnetization augmentation part 35.1650231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.676480924880E+03 energy without entropy= -0.676480924880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5390488E-04 (-0.1835774E-04) number of electron 560.0000053 magnetization augmentation part 35.1652668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 1.0497 1.8168 free energy = -0.676480870975E+03 energy without entropy= -0.676480870975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4344038E-05 (-0.1257730E-04) number of electron 560.0000053 magnetization augmentation part 35.1654832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 2.2794 1.0265 1.0265 free energy = -0.676480875319E+03 energy without entropy= -0.676480875319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.2229259E-05 (-0.1968611E-05) number of electron 560.0000053 magnetization augmentation part 35.1654832 magnetization free energy = -0.676480877548E+03 energy without entropy= -0.676480877548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6514 2 -35.6514 3 -35.3638 4 -35.3638 5 -35.1569 6 -35.1569 7 -35.1569 8 -35.1569 9 -39.1729 10 -39.9952 11 -39.1498 12 -39.1498 13 -39.0656 14 -39.0656 15 -39.0656 16 -39.0656 17 -95.0936 18 -95.0936 19 -95.0936 20 -95.0936 21 -94.9129 22 -94.9129 23 -94.9129 24 -94.9129 25 -93.9316 26 -93.9316 27 -93.8010 28 -93.8010 29 -93.3278 30 -93.3278 31 -93.3278 32 -93.3278 33 -74.4594 34 -74.4594 35 -74.4594 36 -74.4594 37 -74.5241 38 -74.5241 39 -74.5241 40 -74.5241 41 -74.6126 42 -74.6126 43 -74.6126 44 -74.6126 45 -74.7713 46 -74.7713 47 -74.7713 48 -74.7713 49 -74.6261 50 -74.6261 51 -74.6261 52 -74.6261 53 -74.5420 54 -74.5420 55 -74.5420 56 -74.5420 57 -74.6606 58 -74.6606 59 -74.6606 60 -74.6606 61 -74.2166 62 -74.2166 63 -74.2166 64 -74.2166 65 -75.7669 66 -75.7669 67 -74.9229 68 -74.9229 69 -75.2772 70 -75.2772 71 -75.2772 72 -75.2772 73 -74.9123 74 -74.9123 75 -74.9123 76 -74.9123 77 -75.0404 78 -75.0404 79 -75.0404 80 -75.0404 81 -75.0862 82 -75.0862 83 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.31403 E6 (eV) : -5.7333 E8 (eV) : -6.5807 % E8 : 53.44 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1117.95770 1117.95770 1117.95770 Ewald -5178.03975 -7922.55557 -7475.93285 0.00000 -0.00000 360.86775 Hartree 5917.52682 4080.96834 4356.07198 0.00003 0.00001 333.65607 E(xc) -2507.02126 -2511.96905 -2510.06783 0.00014 0.00002 0.70607 Local -8954.28846 -4569.62051 -5196.17591 0.00107 -0.00001 -708.60224 n-local -686.14130 -694.55877 -690.84710 0.00264 -0.00077 -2.73001 augment 156.38434 168.12649 161.66713 -0.00085 0.00039 2.11079 Kinetic 10142.94654 10341.49790 10246.29121 0.06580 0.00310 14.25823 Fock 0.00000 0.00000 0.00000 0.00000 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----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7949086798 eV energy without entropy= -688.7949086798 energy(sigma->0) = -688.79490868 d Force = 0.1105121E-02[ 0.853E-03, 0.136E-02] d Energy = 0.1118393E-02-0.133E-04 d Force = 0.9108493E-01[ 0.929E-01, 0.892E-01] d Ewald = 0.3360590E-01 0.575E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001118 1 .order -0.001108 -0.001366 -0.000850 (g-gl).g = 0.473E-02 g.g = 0.514E-02 gl.gl = 0.838E-02 g(Force) = 0.509E-02 g(Stress)= 0.428E-04 ortho =-0.223E-03 gamma = 0.56416 trial = 0.27273 opt step = 0.72154 (harmonic = 0.72154) maximal distance =0.01353774 next E = -688.795598 (d E = -0.00181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1256469E-02 (-0.1346299E+00) number of electron 560.0000053 magnetization augmentation part 35.1649967 magnetization free energy = -0.676479618850E+03 energy without entropy= -0.676479618850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2360923E-02 (-0.2622702E-02) number of electron 560.0000053 magnetization augmentation part 35.1644853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 0.9942 free energy = -0.676481979773E+03 energy without entropy= -0.676481979773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1464291E-03 (-0.4914033E-04) number of electron 560.0000053 magnetization augmentation part 35.1648040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 1.0484 1.8219 free energy = -0.676481833344E+03 energy without entropy= -0.676481833344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1026674E-04 (-0.3368511E-04) number of electron 560.0000053 magnetization augmentation part 35.1651256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 2.2804 1.0261 1.0261 free energy = -0.676481843611E+03 energy without entropy= -0.676481843611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5763213E-05 (-0.5424205E-05) number of electron 560.0000053 magnetization augmentation part 35.1651256 magnetization free energy = -0.676481849374E+03 energy without entropy= -0.676481849374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6528 2 -35.6528 3 -35.3638 4 -35.3638 5 -35.1573 6 -35.1573 7 -35.1573 8 -35.1573 9 -39.1726 10 -39.9978 11 -39.1490 12 -39.1490 13 -39.0635 14 -39.0635 15 -39.0635 16 -39.0635 17 -95.0939 18 -95.0939 19 -95.0939 20 -95.0939 21 -94.9127 22 -94.9127 23 -94.9127 24 -94.9127 25 -93.9347 26 -93.9347 27 -93.8041 28 -93.8041 29 -93.3286 30 -93.3286 31 -93.3286 32 -93.3286 33 -74.4563 34 -74.4563 35 -74.4563 36 -74.4563 37 -74.5206 38 -74.5206 39 -74.5206 40 -74.5206 41 -74.6068 42 -74.6068 43 -74.6068 44 -74.6068 45 -74.7745 46 -74.7745 47 -74.7745 48 -74.7745 49 -74.6232 50 -74.6232 51 -74.6232 52 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4.84996 2.57501 0.020297 0.001997 0.013562 13.16565 0.00000 7.65199 -0.016524 0.000000 0.016301 5.76370 0.00000 1.69927 0.016524 0.000000 -0.016301 12.22141 0.00000 8.94509 -0.014462 0.000000 -0.023825 6.70794 0.00000 0.40617 0.014462 0.000000 0.023825 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7955942002 eV energy without entropy= -688.7955942002 energy(sigma->0) = -688.79559420 d Force = 0.6964976E-03[-0.103E-04, 0.140E-02] d Energy = 0.6855204E-03 0.110E-04 d Force = 0.1576954E+00[ 0.163E+00, 0.153E+00] d Ewald = 0.6280304E-01 0.949E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2109230E-03 (-0.8277436E-01) number of electron 560.0000054 magnetization augmentation part 35.1649888 magnetization free energy = -0.676481632688E+03 energy without entropy= -0.676481632688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1497768E-02 (-0.1642379E-02) number of electron 560.0000054 magnetization augmentation part 35.1652487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 0.9859 free energy = -0.676483130456E+03 energy without entropy= -0.676483130456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1008850E-03 (-0.2602284E-04) number of electron 560.0000054 magnetization augmentation part 35.1649442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 1.0076 2.0806 free energy = -0.676483029571E+03 energy without entropy= -0.676483029571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6146940E-05 (-0.2572534E-04) number of electron 560.0000054 magnetization augmentation part 35.1649568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 2.2787 1.0041 1.0041 free energy = -0.676483035718E+03 energy without entropy= -0.676483035718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1919609E-05 (-0.4259534E-05) number of electron 560.0000054 magnetization augmentation part 35.1649568 magnetization free energy = -0.676483037637E+03 energy without entropy= -0.676483037637E+03 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0.254E-09 -.320E-13 0.308E-12 -.441E-12 -.269E-14 0.266E-13 0.107E-13 0.125E-11 -.173E-10 -.129E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37483 0.00000 3.92769 0.010932 0.000000 0.007889 5.55387 0.00000 5.42336 -0.010932 0.000000 -0.007889 2.80502 0.00000 8.74784 -0.000835 0.000000 0.004240 16.12367 0.00000 0.60321 0.000835 0.000000 -0.004240 22.93550 4.97331 7.85192 0.008463 -0.005675 -0.013116 15.87129 4.97331 1.22630 -0.008463 -0.005675 0.013116 5.93224 3.11128 1.36271 -0.008463 0.005675 0.013116 12.99646 3.11128 7.98833 0.008463 0.005675 -0.013116 9.46435 0.00000 4.67552 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.49482 4.04230 4.74373 0.000000 0.000000 0.000000 14.43387 4.04230 4.60732 0.000000 0.000000 0.000000 19.65124 4.04471 2.12179 0.009920 -0.012350 0.016187 19.15555 4.04471 6.95643 -0.009920 -0.012350 -0.016187 9.21650 4.03988 7.09284 -0.009920 0.012350 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0.008650 10.58768 1.75087 2.46668 0.005062 0.003170 -0.008650 20.38648 1.78139 5.76552 -0.004361 -0.020670 -0.011407 18.42031 1.78139 3.31270 0.004361 -0.020670 0.011407 8.48126 6.30320 3.44911 0.004361 0.020670 0.011407 10.44743 6.30320 5.90194 -0.004361 0.020670 -0.011407 19.10418 1.49142 6.63070 0.022794 -0.003773 -0.011702 19.70261 1.49142 2.44753 -0.022794 -0.003773 0.011702 9.76356 6.59317 2.58394 -0.022794 0.003773 0.011702 9.16514 6.59317 6.76711 0.022794 0.003773 -0.011702 3.70858 2.05125 3.08310 0.013408 -0.001042 0.012112 15.22011 2.05125 6.26795 -0.013408 -0.001042 -0.012112 25.15916 6.03334 6.13153 -0.013408 0.001042 -0.012112 13.64763 6.03334 2.94669 0.013408 0.001042 0.012112 22.64360 3.23498 2.43811 0.001284 0.007406 0.002964 16.16319 3.23498 6.64011 -0.001284 0.007406 -0.002964 6.22415 4.84961 6.77653 -0.001284 -0.007406 -0.002964 12.70455 4.84961 2.57452 0.001284 -0.007406 0.002964 13.16590 0.00000 7.65094 -0.007998 -0.000000 0.016725 5.76279 0.00000 1.70011 0.007998 0.000000 -0.016725 12.22217 0.00000 8.94435 -0.012288 -0.000000 -0.003732 6.70652 0.00000 0.40670 0.012288 0.000000 0.003732 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7967569224 eV energy without entropy= -688.7967569224 energy(sigma->0) = -688.79675692 d Force = 0.1183923E-02[ 0.790E-03, 0.158E-02] d Energy = 0.1162722E-02 0.212E-04 d Force = 0.9120344E+00[ 0.912E+00, 0.912E+00] d Ewald = 0.9442656E+00-0.322E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001163 1 .order -0.001164 -0.001558 -0.000771 (g-gl).g = 0.559E-02 g.g = 0.541E-02 gl.gl = 0.514E-02 g(Force) = 0.539E-02 g(Stress)= 0.297E-04 ortho =-0.111E-03 gamma = 1.08761 trial = 0.29430 opt step = 0.58223 (harmonic = 0.58223) maximal distance =0.01168249 next E = -688.797135 (d E = -0.00154) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9387346E-03 (-0.7918345E-01) number of electron 560.0000056 magnetization augmentation part 35.1649552 magnetization free energy = -0.676482096983E+03 energy without entropy= -0.676482096983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1428590E-02 (-0.1568801E-02) number of electron 560.0000056 magnetization augmentation part 35.1652287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9850 0.9850 free energy = -0.676483525573E+03 energy without entropy= -0.676483525573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9860950E-04 (-0.2487061E-04) number of electron 560.0000056 magnetization augmentation part 35.1649372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 1.0063 2.0836 free energy = -0.676483426964E+03 energy without entropy= -0.676483426964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4940819E-05 (-0.2489140E-04) number of electron 560.0000056 magnetization augmentation part 35.1649422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 2.2806 1.0017 1.0017 free energy = -0.676483431904E+03 energy without entropy= -0.676483431904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1790999E-05 (-0.4170062E-05) number of electron 560.0000056 magnetization augmentation part 35.1649422 magnetization free energy = -0.676483433695E+03 energy without entropy= -0.676483433695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6500 2 -35.6500 3 -35.3636 4 -35.3636 5 -35.1570 6 -35.1570 7 -35.1570 8 -35.1570 9 -39.1669 10 -40.0078 11 -39.1411 12 -39.1411 13 -39.0644 14 -39.0644 15 -39.0644 16 -39.0644 17 -95.0950 18 -95.0950 19 -95.0950 20 -95.0950 21 -94.9166 22 -94.9166 23 -94.9166 24 -94.9166 25 -93.9321 26 -93.9321 27 -93.8139 28 -93.8139 29 -93.3281 30 -93.3281 31 -93.3281 32 -93.3281 33 -74.4675 34 -74.4675 35 -74.4675 36 -74.4675 37 -74.5260 38 -74.5260 39 -74.5260 40 -74.5260 41 -74.6117 42 -74.6117 43 -74.6117 44 -74.6117 45 -74.7690 46 -74.7690 47 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0.016594 0.007338 6.22302 4.84928 6.77679 0.017140 -0.016594 0.007338 12.70504 4.84928 2.57404 -0.017140 -0.016594 -0.007338 13.16615 0.00000 7.64991 0.000288 0.000000 0.017153 5.76190 0.00000 1.70093 -0.000288 0.000000 -0.017153 12.22292 0.00000 8.94362 -0.010163 0.000000 0.015862 6.70513 0.00000 0.40721 0.010163 0.000000 -0.015862 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7971325353 eV energy without entropy= -688.7971325353 energy(sigma->0) = -688.79713254 d Force = 0.3966576E-03[ 0.200E-04, 0.773E-03] d Energy = 0.3756130E-03 0.210E-04 d Force = 0.8929611E+00[ 0.893E+00, 0.893E+00] d Ewald = 0.9243895E+00-0.314E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3589299E-03 (-0.5385205E-01) number of electron 560.0000057 magnetization augmentation part 35.1656918 magnetization free energy = -0.676483790834E+03 energy without entropy= -0.676483790834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9776861E-03 (-0.1087774E-02) number of electron 560.0000057 magnetization augmentation part 35.1651733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.676484768520E+03 energy without entropy= -0.676484768520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6337096E-04 (-0.1498819E-04) number of electron 560.0000057 magnetization augmentation part 35.1650792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5824 1.0178 2.1471 free energy = -0.676484705149E+03 energy without entropy= -0.676484705149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2698034E-05 (-0.1681616E-04) number of electron 560.0000057 magnetization augmentation part 35.1652235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 2.3048 1.0304 1.0304 free energy = -0.676484707847E+03 energy without entropy= -0.676484707847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1256922E-06 (-0.2974583E-05) number of electron 560.0000057 magnetization augmentation part 35.1652235 magnetization free energy = -0.676484707973E+03 energy without entropy= -0.676484707973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6505 2 -35.6505 3 -35.3650 4 -35.3650 5 -35.1574 6 -35.1574 7 -35.1574 8 -35.1574 9 -39.1673 10 -40.0119 11 -39.1409 12 -39.1409 13 -39.0621 14 -39.0621 15 -39.0621 16 -39.0621 17 -95.0940 18 -95.0940 19 -95.0940 20 -95.0940 21 -94.9185 22 -94.9185 23 -94.9185 24 -94.9185 25 -93.9323 26 -93.9323 27 -93.8183 28 -93.8183 29 -93.3272 30 -93.3272 31 -93.3272 32 -93.3272 33 -74.4642 34 -74.4642 35 -74.4642 36 -74.4642 37 -74.5218 38 -74.5218 39 -74.5218 40 -74.5218 41 -74.6107 42 -74.6107 43 -74.6107 44 -74.6107 45 -74.7691 46 -74.7691 47 -74.7691 48 -74.7691 49 -74.6340 50 -74.6340 51 -74.6340 52 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XC(G=0): -8.4815 alpha+bet : -7.6278 Fermi energy: -0.2087998274 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3659 2.00000 2 -28.3659 2.00000 3 -28.0917 2.00000 4 -28.0916 2.00000 5 -27.8834 2.00000 6 -27.8833 2.00000 7 -27.8756 2.00000 8 -27.8755 2.00000 9 -23.5047 2.00000 10 -23.4959 2.00000 11 -23.4452 2.00000 12 -23.4424 2.00000 13 -23.3095 2.00000 14 -23.3013 2.00000 15 -23.2503 2.00000 16 -23.2439 2.00000 17 -20.4838 2.00000 18 -20.4756 2.00000 19 -19.9693 2.00000 20 -19.9566 2.00000 21 -19.9487 2.00000 22 -19.9418 2.00000 23 -19.8755 2.00000 24 -19.8741 2.00000 25 -19.7845 2.00000 26 -19.7788 2.00000 27 -19.7635 2.00000 28 -19.7422 2.00000 29 -19.7283 2.00000 30 -19.7018 2.00000 31 -19.6961 2.00000 32 -19.6889 2.00000 33 -19.6745 2.00000 34 -19.6705 2.00000 35 -19.6629 2.00000 36 -19.6268 2.00000 37 -19.4227 2.00000 38 -19.4024 2.00000 39 -19.3274 2.00000 40 -19.3118 2.00000 41 -19.2804 2.00000 42 -19.2755 2.00000 43 -19.2700 2.00000 44 -19.2603 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1.15020 -0.004358 0.012342 -0.001461 20.36383 3.78591 8.57274 -0.016537 -0.009334 0.005808 18.44165 3.78591 0.50463 0.016537 -0.009334 -0.005808 8.50284 4.29823 0.64146 0.016537 0.009334 -0.005808 10.42501 4.29823 8.70957 -0.016537 0.009334 0.005808 20.91688 4.25511 3.76429 0.001617 -0.006749 0.004133 17.88860 4.25511 5.31308 -0.001617 -0.006749 -0.004133 7.94979 3.82903 5.44991 -0.001617 0.006749 -0.004133 10.97807 3.82903 3.90111 0.001617 0.006749 0.004133 20.74839 5.09285 6.03840 0.003527 -0.003388 0.007265 18.05709 5.09285 3.03896 -0.003527 -0.003388 -0.007265 8.11828 2.99129 3.17579 -0.003527 0.003388 -0.007265 10.80958 2.99129 6.17523 0.003527 0.003388 0.007265 20.86527 6.65806 4.14989 0.015787 -0.011421 0.005882 17.94021 6.65806 4.92748 -0.015787 -0.011421 -0.005882 8.00140 1.42608 5.06431 -0.015787 0.011421 -0.005882 10.92646 1.42608 4.28672 0.015787 0.011421 0.005882 20.34429 1.38847 9.08969 -0.020032 0.006631 0.001561 18.46120 1.38847 -0.01232 0.020032 0.006631 -0.001561 8.52238 6.69567 0.12451 0.020032 -0.006631 -0.001561 10.40547 6.69567 9.22652 -0.020032 -0.006631 0.001561 21.31886 3.04594 1.25874 -0.000306 -0.007223 -0.027476 17.48662 3.04594 7.81863 0.000306 -0.007223 0.027476 7.54780 5.03819 7.95546 0.000306 0.007223 0.027476 11.38005 5.03819 1.39557 -0.000306 0.007223 -0.027476 22.80717 5.40119 4.78998 -0.027765 -0.004422 0.004705 15.99831 5.40119 4.28739 0.027765 -0.004422 -0.004705 6.05950 2.68294 4.42422 0.027765 0.004422 -0.004705 12.86836 2.68294 4.92680 -0.027765 0.004422 0.004705 3.40214 2.69616 0.11692 0.007636 -0.000662 -0.001406 15.52571 2.69616 9.23410 -0.007636 -0.000662 0.001406 25.46452 5.38797 9.09727 -0.007636 0.000662 0.001406 13.34096 5.38797 -0.01990 0.007636 0.000662 -0.001406 0.83407 0.00000 2.42154 0.010248 0.000000 0.042284 18.09378 0.00000 6.92948 -0.010248 0.000000 -0.042284 9.94967 0.00000 6.66847 0.000520 0.000000 0.006435 8.97818 0.00000 2.68255 -0.000520 0.000000 -0.006435 3.57375 2.73535 6.09848 0.004284 -0.005315 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2.57381 -0.009481 -0.015437 -0.002502 13.16657 0.00000 7.64965 -0.007980 0.000000 0.018683 5.76128 0.00000 1.70138 0.007980 0.000000 -0.018683 12.22357 0.00000 8.94355 -0.012533 0.000000 0.016440 6.70429 0.00000 0.40748 0.012533 0.000000 -0.016440 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7982355211 eV energy without entropy= -688.7982355211 energy(sigma->0) = -688.79823552 d Force = 0.1108240E-02[ 0.912E-03, 0.130E-02] d Energy = 0.1102986E-02 0.525E-05 d Force = 0.7068052E+00[ 0.707E+00, 0.706E+00] d Ewald = 0.6183081E+00 0.885E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001103 1 .order -0.001103 -0.001299 -0.000906 (g-gl).g = 0.338E-02 g.g = 0.369E-02 gl.gl = 0.541E-02 g(Force) = 0.366E-02 g(Stress)= 0.276E-04 ortho = 0.616E-06 gamma = 0.62463 trial = 0.35188 opt step = 1.16395 (harmonic = 1.16395) maximal distance =0.01617730 next E = -688.799281 (d E = -0.00215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3336638E-02 (-0.2867962E+00) number of electron 560.0000058 magnetization augmentation part 35.1668291 magnetization free energy = -0.676481371210E+03 energy without entropy= -0.676481371210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5099412E-02 (-0.5688943E-02) number of electron 560.0000058 magnetization augmentation part 35.1658300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 0.9974 free energy = -0.676486470622E+03 energy without entropy= -0.676486470622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3463522E-03 (-0.7843348E-04) number of electron 560.0000058 magnetization augmentation part 35.1654057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5863 1.0211 2.1514 free energy = -0.676486124269E+03 energy without entropy= -0.676486124269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4656729E-05 (-0.8814735E-04) number of electron 560.0000058 magnetization augmentation part 35.1656747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4540 2.3113 1.0254 1.0254 free energy = -0.676486128926E+03 energy without entropy= -0.676486128926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1978464E-05 (-0.1551876E-04) number of electron 560.0000058 magnetization augmentation part 35.1654986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.4537 1.1363 1.1363 0.7972 free energy = -0.676486130905E+03 energy without entropy= -0.676486130905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.2228044E-06 (-0.2026330E-05) number of electron 560.0000058 magnetization augmentation part 35.1654986 magnetization free energy = -0.676486131127E+03 energy without entropy= -0.676486131127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6529 2 -35.6529 3 -35.3689 4 -35.3689 5 -35.1588 6 -35.1588 7 -35.1588 8 -35.1588 9 -39.1685 10 -40.0206 11 -39.1415 12 -39.1415 13 -39.0557 14 -39.0557 15 -39.0557 16 -39.0557 17 -95.0922 18 -95.0922 19 -95.0922 20 -95.0922 21 -94.9226 22 -94.9226 23 -94.9226 24 -94.9226 25 -93.9335 26 -93.9335 27 -93.8291 28 -93.8291 29 -93.3256 30 -93.3256 31 -93.3256 32 -93.3256 33 -74.4566 34 -74.4566 35 -74.4566 36 -74.4566 37 -74.5129 38 -74.5129 39 -74.5129 40 -74.5129 41 -74.6089 42 -74.6089 43 -74.6089 44 -74.6089 45 -74.7686 46 -74.7686 47 -74.7686 48 -74.7686 49 -74.6404 50 -74.6405 51 -74.6404 52 -74.6405 53 -74.5538 54 -74.5538 55 -74.5538 56 -74.5538 57 -74.6687 58 -74.6687 59 -74.6687 60 -74.6687 61 -74.2240 62 -74.2240 63 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-.440E-10 -.140E-12 0.110E-12 0.455E-12 0.124E-13 0.111E-13 0.142E-13 0.139E-10 0.683E-11 -.223E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37380 0.00000 3.92729 0.007250 -0.000000 0.006805 5.55360 0.00000 5.42417 -0.007250 -0.000000 -0.006805 2.80343 0.00000 8.74884 0.004620 -0.000000 0.005324 16.12397 0.00000 0.60262 -0.004620 -0.000000 -0.005324 22.93354 4.97264 7.85109 0.004999 -0.004587 -0.010222 15.87114 4.97264 1.22642 -0.004999 -0.004587 0.010222 5.93250 3.11124 1.36339 -0.004999 0.004587 0.010222 12.99490 3.11124 7.98806 0.004999 0.004587 -0.010222 9.46370 0.00000 4.67573 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49438 4.04194 4.74421 -0.000000 -0.000000 0.000000 14.43302 4.04194 4.60724 -0.000000 -0.000000 0.000000 19.65271 4.04182 2.12290 -0.001493 0.002336 0.005168 19.15197 4.04182 6.95462 0.001493 0.002336 -0.005168 9.21333 4.04205 7.09158 0.001493 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21.31978 3.04819 1.25956 0.012409 -0.024086 -0.055352 17.48491 3.04819 7.81796 -0.012409 -0.024086 0.055352 7.54627 5.03568 7.95493 -0.012409 0.024086 0.055352 11.38114 5.03568 1.39653 0.012409 0.024086 -0.055352 22.80629 5.40092 4.78988 0.004254 -0.005850 0.010912 15.99839 5.40092 4.28764 -0.004254 -0.005850 -0.010912 6.05975 2.68296 4.42461 -0.004254 0.005850 -0.010912 12.86765 2.68296 4.92685 0.004254 0.005850 0.010912 3.40235 2.69582 0.11744 0.014972 -0.003998 -0.005481 15.52505 2.69582 9.23402 -0.014972 -0.003998 0.005481 25.46369 5.38805 9.09705 -0.014972 0.003998 0.005481 13.34099 5.38805 -0.01953 0.014972 0.003998 -0.005481 0.83936 0.00000 2.43299 -0.093385 -0.000000 0.035018 18.08804 0.00000 6.91846 0.093385 -0.000000 -0.035018 9.94935 0.00000 6.66835 0.006146 -0.000000 0.003981 8.97805 0.00000 2.68310 -0.006146 -0.000000 -0.003981 3.57261 2.73533 6.09806 0.002129 -0.000901 0.002472 15.35479 2.73533 3.25340 -0.002129 -0.000901 -0.002472 25.29343 5.34855 3.11643 -0.002129 0.000901 -0.002472 13.51125 5.34855 5.96109 0.002129 0.000901 0.002472 20.39445 5.89000 1.45953 -0.016827 -0.003864 0.007108 18.41023 5.89000 7.61799 0.016827 -0.003864 -0.007108 8.47159 2.19388 7.75496 0.016827 0.003864 -0.007108 10.45581 2.19388 1.59650 -0.016827 0.003864 0.007108 19.59916 2.20093 6.17574 0.026206 0.000269 -0.000631 19.20552 2.20093 2.90177 -0.026206 0.000269 0.000631 9.26688 5.88294 3.03874 -0.026206 -0.000269 0.000631 9.66052 5.88294 6.31271 0.026206 -0.000269 -0.000631 3.61074 3.03043 3.19040 -0.021009 0.000767 -0.013407 15.31666 3.03043 6.16105 0.021009 0.000767 0.013407 25.25530 5.05344 6.02408 0.021009 -0.000767 0.013407 13.54938 5.05344 3.05344 -0.021009 -0.000767 -0.013407 12.22425 0.00000 7.96229 -0.011157 -0.000000 -0.010973 6.70315 0.00000 1.38916 0.011157 -0.000000 0.010973 1.78645 0.00000 2.14478 0.119374 -0.000000 -0.021497 17.14095 0.00000 7.20668 -0.119374 -0.000000 0.021497 0.95716 0.00000 3.41704 0.031279 -0.000000 0.064087 17.97025 0.00000 5.93442 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1.75091 6.88179 -0.006103 -0.003265 0.004606 10.58441 1.75091 2.46967 0.006103 -0.003265 -0.004606 20.38127 1.77441 5.77159 -0.025401 -0.009459 -0.000974 18.42341 1.77441 3.30593 0.025401 -0.009459 0.000974 8.48477 6.30946 3.44290 0.025401 0.009459 0.000974 10.44263 6.30946 5.90856 -0.025401 0.009459 -0.000974 19.08476 1.48805 6.61769 0.018925 -0.018747 -0.002617 19.71992 1.48805 2.45983 -0.018925 -0.018747 0.002617 9.78128 6.59583 2.59680 -0.018925 0.018747 0.002617 9.14612 6.59583 6.75466 0.018925 0.018747 -0.002617 3.70911 2.05311 3.08348 0.022648 -0.017885 0.014081 15.21829 2.05311 6.26798 -0.022648 -0.017885 -0.014081 25.15693 6.03076 6.13101 -0.022648 0.017885 -0.014081 13.64775 6.03076 2.94651 0.022648 0.017885 0.014081 22.64434 3.23609 2.43630 0.007683 0.012833 0.008400 16.16034 3.23609 6.64122 -0.007683 0.012833 -0.008400 6.22170 4.84778 6.77819 -0.007683 -0.012833 -0.008400 12.70570 4.84778 2.57327 0.007683 -0.012833 0.008400 13.16755 0.00000 7.64904 -0.027371 -0.000000 0.022314 5.75985 0.00000 1.70241 0.027371 -0.000000 -0.022314 12.22507 0.00000 8.94337 -0.018115 -0.000000 0.017386 6.70233 0.00000 0.40809 0.018115 -0.000000 -0.017386 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7992731564 eV energy without entropy= -688.7992731564 energy(sigma->0) = -688.79927316 d Force = 0.1049762E-02[-0.544E-05, 0.210E-02] d Energy = 0.1037635E-02 0.121E-04 d Force = 0.1634856E+01[ 0.164E+01, 0.163E+01] d Ewald = 0.1430399E+01 0.204E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5583077E-03 (-0.1443173E-01) number of electron 560.0000058 magnetization augmentation part 35.1659977 magnetization free energy = -0.676486689212E+03 energy without entropy= -0.676486689212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2615231E-03 (-0.2854380E-03) number of electron 560.0000058 magnetization augmentation part 35.1653281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 0.9630 free energy = -0.676486950735E+03 energy without entropy= -0.676486950735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1642777E-04 (-0.4227997E-05) number of electron 560.0000058 magnetization augmentation part 35.1654279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 1.0059 2.0350 free energy = -0.676486934308E+03 energy without entropy= -0.676486934308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1151959E-05 (-0.4313144E-05) number of electron 560.0000058 magnetization augmentation part 35.1654279 magnetization free energy = -0.676486935460E+03 energy without entropy= -0.676486935460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6531 2 -35.6531 3 -35.3695 4 -35.3695 5 -35.1588 6 -35.1588 7 -35.1588 8 -35.1588 9 -39.1680 10 -40.0219 11 -39.1413 12 -39.1413 13 -39.0557 14 -39.0557 15 -39.0557 16 -39.0557 17 -95.0919 18 -95.0919 19 -95.0919 20 -95.0919 21 -94.9226 22 -94.9226 23 -94.9226 24 -94.9226 25 -93.9345 26 -93.9345 27 -93.8317 28 -93.8317 29 -93.3252 30 -93.3252 31 -93.3252 32 -93.3252 33 -74.4583 34 -74.4583 35 -74.4583 36 -74.4583 37 -74.5138 38 -74.5138 39 -74.5138 40 -74.5138 41 -74.6079 42 -74.6079 43 -74.6079 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0.005764 -0.000000 0.007766 8.97814 0.00000 2.68318 -0.005764 -0.000000 -0.007766 3.57241 2.73530 6.09793 0.001672 0.000409 0.000673 15.35519 2.73530 3.25354 -0.001672 0.000409 -0.000673 25.29396 5.34846 3.11651 -0.001672 -0.000409 -0.000673 13.51117 5.34846 5.96090 0.001672 -0.000409 0.000673 20.39460 5.89015 1.45965 -0.013587 -0.006256 0.007716 18.41054 5.89015 7.61777 0.013587 -0.006256 -0.007716 8.47177 2.19361 7.75479 0.013587 0.006256 -0.007716 10.45583 2.19361 1.59667 -0.013587 0.006256 0.007716 19.59908 2.20058 6.17618 0.021826 0.000194 0.000387 19.20605 2.20058 2.90123 -0.021826 0.000194 -0.000387 9.26728 5.88318 3.03826 -0.021826 -0.000194 -0.000387 9.66032 5.88318 6.31321 0.021826 -0.000194 0.000387 3.61091 3.03058 3.19046 -0.022476 -0.001057 -0.014699 15.31668 3.03058 6.16100 0.022476 -0.001057 0.014699 25.25545 5.05319 6.02398 0.022476 0.001057 0.014699 13.54968 5.05319 3.05344 -0.022476 0.001057 -0.014699 12.22452 0.00000 7.96215 -0.009390 -0.000000 -0.006357 6.70308 0.00000 1.38931 0.009390 -0.000000 0.006357 1.78698 0.00000 2.14573 0.111199 -0.000000 -0.018484 17.14061 0.00000 7.20573 -0.111199 -0.000000 0.018484 0.95973 0.00000 3.41962 0.032163 -0.000000 0.064355 17.96786 0.00000 5.93184 -0.032163 -0.000000 -0.064355 10.86335 0.00000 7.07423 0.030991 -0.000000 -0.016631 8.06425 0.00000 2.27723 -0.030991 -0.000000 0.016631 9.35894 0.00000 7.44060 -0.031987 -0.000000 0.011899 9.56865 0.00000 1.91086 0.031987 -0.000000 -0.011899 4.15709 2.38480 6.83826 0.008529 0.001568 -0.005759 14.77051 2.38480 2.51320 -0.008529 0.001568 0.005759 24.70928 5.69896 2.37618 -0.008529 -0.001568 0.005759 14.09586 5.69896 6.70124 0.008529 -0.001568 -0.005759 2.98540 1.99789 5.81232 0.003971 -0.004929 0.016590 15.94219 1.99789 3.53914 -0.003971 -0.004929 -0.016590 25.88096 6.08587 3.40212 -0.003971 0.004929 -0.016590 12.92417 6.08587 5.67530 0.003971 0.004929 0.016590 21.30995 5.86314 1.08486 0.003331 -0.005745 -0.019317 17.49518 5.86314 7.99256 -0.003331 -0.005745 0.019317 7.55641 2.22062 8.12958 -0.003331 0.005745 0.019317 11.37119 2.22062 1.22188 0.003331 0.005745 -0.019317 20.52303 6.33289 2.33298 0.005739 0.003226 -0.005844 18.28210 6.33289 6.74443 -0.005739 0.003226 0.005844 8.34333 1.75088 6.88146 -0.005739 -0.003226 0.005844 10.58426 1.75088 2.47001 0.005739 -0.003226 -0.005844 20.38089 1.77354 5.77226 -0.020939 -0.010395 -0.003371 18.42425 1.77354 3.30516 0.020939 -0.010395 0.003371 8.48548 6.31022 3.44218 0.020939 0.010395 0.003371 10.44212 6.31022 5.90928 -0.020939 0.010395 -0.003371 19.08300 1.48756 6.61615 0.019636 -0.017323 -0.002933 19.72213 1.48756 2.46127 -0.019636 -0.017323 0.002933 9.78336 6.59620 2.59829 -0.019636 0.017323 0.002933 9.14423 6.59620 6.75317 0.019636 0.017323 -0.002933 3.70936 2.05323 3.08358 0.022208 -0.016502 0.013758 15.21824 2.05323 6.26788 -0.022208 -0.016502 -0.013758 25.15700 6.03054 6.13085 -0.022208 0.016502 -0.013758 13.64813 6.03054 2.94656 0.022208 0.016502 0.013758 22.64481 3.23629 2.43610 0.008910 0.011922 0.008727 16.16033 3.23629 6.64131 -0.008910 0.011922 -0.008727 6.22156 4.84748 6.77834 -0.008910 -0.011922 -0.008727 12.70604 4.84748 2.57313 0.008910 -0.011922 0.008727 13.16789 0.00000 7.64891 -0.029896 -0.000000 0.022311 5.75971 0.00000 1.70255 0.029896 -0.000000 -0.022311 12.22553 0.00000 8.94331 -0.019634 -0.000000 0.013600 6.70206 0.00000 0.40815 0.019634 -0.000000 -0.013600 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7999248890 eV energy without entropy= -688.7999248890 energy(sigma->0) = -688.79992489 d Force = 0.6097144E-03[ 0.556E-03, 0.663E-03] d Energy = 0.6517325E-03-0.420E-04 d Force =-0.3517256E-03[ 0.150E-03,-0.853E-03] d Ewald =-0.5286081E-01 0.525E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000652 1 .order -0.000620 -0.000674 -0.000567 (g-gl).g = 0.999E-02 g.g = 0.990E-02 gl.gl = 0.369E-02 g(Force) = 0.969E-02 g(Stress)= 0.204E-03 ortho =-0.260E-04 gamma = 2.70593 trial = 0.06857 opt step = 0.27427 (harmonic = 0.43171) maximal distance =0.01077815 next E = -688.801394 (d E = -0.00212) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6436728E-04 (-0.1296327E+00) number of electron 560.0000059 magnetization augmentation part 35.1671163 magnetization free energy = -0.676486869940E+03 energy without entropy= -0.676486869940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2272379E-02 (-0.2505053E-02) number of electron 560.0000059 magnetization augmentation part 35.1651704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9584 0.9584 free energy = -0.676489142319E+03 energy without entropy= -0.676489142319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1572764E-03 (-0.3739146E-04) number of electron 560.0000059 magnetization augmentation part 35.1654220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 1.0078 2.0297 free energy = -0.676488985043E+03 energy without entropy= -0.676488985043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7344024E-05 (-0.3985315E-04) number of electron 560.0000059 magnetization augmentation part 35.1660735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 2.2514 1.0145 1.0145 free energy = -0.676488992387E+03 energy without entropy= -0.676488992387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1798369E-05 (-0.6661785E-05) number of electron 560.0000059 magnetization augmentation part 35.1660735 magnetization free energy = -0.676488994185E+03 energy without entropy= -0.676488994185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6535 2 -35.6535 3 -35.3699 4 -35.3699 5 -35.1584 6 -35.1584 7 -35.1584 8 -35.1584 9 -39.1678 10 -40.0245 11 -39.1401 12 -39.1401 13 -39.0568 14 -39.0568 15 -39.0568 16 -39.0568 17 -95.0919 18 -95.0919 19 -95.0919 20 -95.0919 21 -94.9233 22 -94.9233 23 -94.9233 24 -94.9233 25 -93.9366 26 -93.9366 27 -93.8393 28 -93.8393 29 -93.3241 30 -93.3241 31 -93.3241 32 -93.3241 33 -74.4616 34 -74.4616 35 -74.4616 36 -74.4616 37 -74.5206 38 -74.5206 39 -74.5206 40 -74.5206 41 -74.6065 42 -74.6064 43 -74.6065 44 -74.6064 45 -74.7678 46 -74.7678 47 -74.7678 48 -74.7678 49 -74.6398 50 -74.6398 51 -74.6398 52 -74.6398 53 -74.5565 54 -74.5565 55 -74.5565 56 -74.5565 57 -74.6651 58 -74.6651 59 -74.6651 60 -74.6651 61 -74.2203 62 -74.2203 63 -74.2203 64 -74.2203 65 -75.7547 66 -75.7547 67 -74.9309 68 -74.9309 69 -75.2845 70 -75.2845 71 -75.2845 72 -75.2845 73 -74.8982 74 -74.8982 75 -74.8982 76 -74.8982 77 -75.0091 78 -75.0091 79 -75.0091 80 -75.0091 81 -75.0941 82 -75.0941 83 -75.0941 84 -75.0941 85 -75.0520 86 -75.0520 87 -39.0717 88 -39.0717 89 -39.2228 90 -39.2228 91 -38.0552 92 -38.0552 93 -38.9962 94 -38.9962 95 -38.3787 96 -38.3787 97 -38.3787 98 -38.3787 99 -38.9426 100 -38.9426 101 -38.9426 102 -38.9426 103 -38.2994 104 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2.00000 227 -1.9267 2.00000 228 -1.9169 2.00000 229 -1.8204 2.00000 230 -1.7891 2.00000 231 -1.7670 2.00000 232 -1.7233 2.00000 233 -1.6992 2.00000 234 -1.6665 2.00000 235 -1.6179 2.00000 236 -1.6086 2.00000 237 -1.6068 2.00000 238 -1.6047 2.00000 239 -1.5649 2.00000 240 -1.4952 2.00000 241 -1.4508 2.00000 242 -1.4372 2.00000 243 -1.4195 2.00000 244 -1.4135 2.00000 245 -1.3493 2.00000 246 -1.3048 2.00000 247 -1.2999 2.00000 248 -1.2842 2.00000 249 -1.2516 2.00000 250 -1.2350 2.00000 251 -1.2137 2.00000 252 -1.2011 2.00000 253 -1.1780 2.00000 254 -1.1605 2.00000 255 -1.1512 2.00000 256 -1.1430 2.00000 257 -1.1119 2.00000 258 -1.1032 2.00000 259 -1.0990 2.00000 260 -1.0906 2.00000 261 -1.0626 2.00000 262 -1.0559 2.00000 263 -1.0356 2.00000 264 -1.0353 2.00000 265 -0.9940 2.00000 266 -0.9694 2.00000 267 -0.9618 2.00000 268 -0.9439 2.00000 269 -0.9282 2.00000 270 -0.9190 2.00000 271 -0.8972 2.00000 272 -0.8778 2.00000 273 -0.8519 2.00000 274 -0.8454 2.00000 275 -0.7588 2.00000 276 -0.7474 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2.05359 3.08391 0.020920 -0.012009 0.012841 15.21807 2.05359 6.26758 -0.020920 -0.012009 -0.012841 25.15722 6.02986 6.13039 -0.020920 0.012009 -0.012841 13.64927 6.02986 2.94672 0.020920 0.012009 0.012841 22.64621 3.23689 2.43552 0.013488 0.009079 0.009940 16.16028 3.23689 6.64159 -0.013488 0.009079 -0.009940 6.22112 4.84655 6.77878 -0.013488 -0.009079 -0.009940 12.70706 4.84655 2.57271 0.013488 -0.009079 0.009940 13.16890 0.00000 7.64851 -0.036514 0.000000 0.021833 5.75928 0.00000 1.70297 0.036514 0.000000 -0.021833 12.22694 0.00000 8.94314 -0.023963 -0.000000 0.002596 6.70124 0.00000 0.40835 0.023963 0.000000 -0.002596 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8015298133 eV energy without entropy= -688.8015298133 energy(sigma->0) = -688.80152981 d Force = 0.1493368E-02[ 0.132E-02, 0.167E-02] d Energy = 0.1604924E-02-0.112E-03 d Force = 0.4864233E-02[ 0.937E-02, 0.363E-03] d Ewald =-0.1526206E+00 0.157E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5842912E-02 (-0.5175300E+00) number of electron 560.0000063 magnetization augmentation part 35.1686769 magnetization free energy = -0.676483149475E+03 energy without entropy= -0.676483149475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.8941940E-02 (-0.9816955E-02) number of electron 560.0000063 magnetization augmentation part 35.1651975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 0.9629 free energy = -0.676492091416E+03 energy without entropy= -0.676492091416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.6084194E-03 (-0.1437031E-03) number of electron 560.0000063 magnetization augmentation part 35.1653888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 1.0124 2.0451 free energy = -0.676491482996E+03 energy without entropy= -0.676491482996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2441656E-04 (-0.1521875E-03) number of electron 560.0000063 magnetization augmentation part 35.1665259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.2585 1.0160 1.0160 free energy = -0.676491507413E+03 energy without entropy= -0.676491507413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1044395E-04 (-0.2549276E-04) number of electron 560.0000063 magnetization augmentation part 35.1661065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.4185 1.1204 1.1204 0.8179 free energy = -0.676491517857E+03 energy without entropy= -0.676491517857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2495792E-05 (-0.3002412E-05) number of electron 560.0000063 magnetization augmentation part 35.1661065 magnetization free energy = -0.676491520353E+03 energy without entropy= -0.676491520353E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6542 2 -35.6542 3 -35.3706 4 -35.3706 5 -35.1575 6 -35.1575 7 -35.1575 8 -35.1575 9 -39.1678 10 -40.0290 11 -39.1375 12 -39.1375 13 -39.0591 14 -39.0591 15 -39.0591 16 -39.0591 17 -95.0921 18 -95.0921 19 -95.0921 20 -95.0921 21 -94.9246 22 -94.9246 23 -94.9246 24 -94.9246 25 -93.9406 26 -93.9406 27 -93.8545 28 -93.8545 29 -93.3217 30 -93.3217 31 -93.3217 32 -93.3217 33 -74.4682 34 -74.4682 35 -74.4682 36 -74.4682 37 -74.5330 38 -74.5330 39 -74.5330 40 -74.5330 41 -74.6039 42 -74.6039 43 -74.6039 44 -74.6039 45 -74.7663 46 -74.7663 47 -74.7663 48 -74.7663 49 -74.6378 50 -74.6378 51 -74.6378 52 -74.6378 53 -74.5610 54 -74.5610 55 -74.5610 56 -74.5610 57 -74.6604 58 -74.6604 59 -74.6604 60 -74.6604 61 -74.2149 62 -74.2149 63 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0.00000 303 7.4678 0.00000 304 7.4686 0.00000 305 7.5267 0.00000 306 7.5294 0.00000 307 7.6128 0.00000 308 7.6308 0.00000 309 7.6731 0.00000 310 7.7224 0.00000 311 7.7451 0.00000 312 7.8158 0.00000 313 7.8577 0.00000 314 7.9060 0.00000 315 7.9292 0.00000 316 7.9575 0.00000 317 7.9658 0.00000 318 7.9670 0.00000 319 8.0182 0.00000 320 8.0277 0.00000 321 8.0350 0.00000 322 8.0610 0.00000 323 8.1073 0.00000 324 8.1283 0.00000 325 8.1696 0.00000 326 8.2157 0.00000 327 8.2570 0.00000 328 8.2682 0.00000 329 8.3005 0.00000 330 8.3513 0.00000 331 8.3640 0.00000 332 8.4086 0.00000 333 8.4205 0.00000 334 8.4434 0.00000 335 8.4895 0.00000 336 8.5397 0.00000 337 8.5419 0.00000 338 8.5449 0.00000 339 8.5816 0.00000 340 8.5837 0.00000 341 8.6202 0.00000 342 8.6248 0.00000 343 8.6514 0.00000 344 8.6530 0.00000 345 8.7908 0.00000 346 8.7999 0.00000 347 8.8321 0.00000 348 8.8552 0.00000 349 8.8578 0.00000 350 8.9232 0.00000 351 8.9416 0.00000 352 8.9823 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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0.000000 -0.020972 12.22974 0.00000 8.94280 -0.032638 0.000000 -0.019502 6.69959 0.00000 0.40873 0.032638 0.000000 0.019502 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8031665620 eV energy without entropy= -688.8031665620 energy(sigma->0) = -688.80316656 d Force = 0.1516031E-02[ 0.396E-03, 0.264E-02] d Energy = 0.1636749E-02-0.121E-03 d Force = 0.3631891E-01[ 0.542E-01, 0.185E-01] d Ewald =-0.2784286E+00 0.315E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1302623E-02 (-0.4816277E-01) number of electron 560.0000063 magnetization augmentation part 35.1693584 magnetization free energy = -0.676492820480E+03 energy without entropy= -0.676492820480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8298191E-03 (-0.9570637E-03) number of electron 560.0000063 magnetization augmentation part 35.1668190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 0.9258 free energy = -0.676493650299E+03 energy without entropy= -0.676493650299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6906780E-04 (-0.1880313E-04) number of electron 560.0000063 magnetization augmentation part 35.1667911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 1.0039 2.0274 free energy = -0.676493581231E+03 energy without entropy= -0.676493581231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1298773E-05 (-0.1555418E-04) number of electron 560.0000063 magnetization augmentation part 35.1675793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 2.3268 0.9886 0.9886 free energy = -0.676493579932E+03 energy without entropy= -0.676493579932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3515670E-06 (-0.2795057E-05) number of electron 560.0000063 magnetization augmentation part 35.1675793 magnetization free energy = -0.676493580284E+03 energy without entropy= -0.676493580284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6557 2 -35.6557 3 -35.3729 4 -35.3729 5 -35.1588 6 -35.1588 7 -35.1588 8 -35.1588 9 -39.1685 10 -40.0329 11 -39.1386 12 -39.1386 13 -39.0576 14 -39.0576 15 -39.0576 16 -39.0576 17 -95.0940 18 -95.0940 19 -95.0940 20 -95.0940 21 -94.9213 22 -94.9213 23 -94.9213 24 -94.9213 25 -93.9426 26 -93.9426 27 -93.8610 28 -93.8610 29 -93.3222 30 -93.3222 31 -93.3222 32 -93.3222 33 -74.4648 34 -74.4648 35 -74.4648 36 -74.4648 37 -74.5308 38 -74.5308 39 -74.5308 40 -74.5308 41 -74.6075 42 -74.6074 43 -74.6075 44 -74.6074 45 -74.7681 46 -74.7681 47 -74.7681 48 -74.7681 49 -74.6376 50 -74.6376 51 -74.6376 52 -74.6376 53 -74.5547 54 -74.5547 55 -74.5547 56 -74.5547 57 -74.6624 58 -74.6624 59 -74.6624 60 -74.6624 61 -74.2162 62 -74.2162 63 -74.2162 64 -74.2162 65 -75.7400 66 -75.7400 67 -74.9272 68 -74.9272 69 -75.2904 70 -75.2904 71 -75.2904 72 -75.2904 73 -74.8925 74 -74.8925 75 -74.8925 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0.00033 1.92257 Kinetic 10139.32492 10340.57280 10251.64878 0.06580 0.00320 11.68974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.48459 -9.75683 -9.01117 0.00000 -0.00000 -0.28239 ------------------------------------------------------------------------------------- Total 0.31877 -0.11907 0.44597 0.00000 0.00000 0.07309 in kB 0.33061 -0.12349 0.46253 0.00000 0.00000 0.07581 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1544.81 direct lattice vectors reciprocal lattice vectors 19.880556940 0.000000000 -0.275130683 0.050369231 -0.061861891 0.004973531 9.940278470 8.082520407 -0.137565341 0.000000000 0.123723783 0.000000000 -0.950591103 0.000000000 9.627072205 0.001439495 0.000000000 0.104015878 length of vectors 19.882460641 12.812306444 9.673889739 0.079929276 0.123723783 0.104025839 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37600 0.00000 3.92738 -0.000810 0.000000 0.005563 5.55397 0.00000 5.42456 0.000810 0.000000 -0.005563 2.80228 0.00000 8.75035 0.005474 0.000000 0.009442 16.12769 0.00000 0.60160 -0.005474 0.000000 -0.009442 22.93658 4.97111 7.84920 0.002742 -0.004126 -0.004452 15.87395 4.97111 1.22761 -0.002742 -0.004126 0.004452 5.93367 3.11141 1.36518 -0.002742 0.004126 0.004452 12.99630 3.11141 7.98676 0.002742 0.004126 -0.004452 9.46498 0.00000 4.67597 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.49484 4.04126 4.74475 -0.000000 0.000000 -0.000000 14.43512 4.04126 4.60719 -0.000000 0.000000 -0.000000 19.65904 4.03766 2.12509 -0.020260 0.016268 -0.023219 19.15148 4.03766 6.95172 0.020260 0.016268 0.023219 9.21120 4.04487 7.08928 0.020260 -0.016268 0.023219 9.71876 4.04487 2.26266 -0.020260 -0.016268 -0.023219 21.31969 5.32042 4.69135 0.000522 0.012981 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0.033660 0.000000 0.007324 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8045503106 eV energy without entropy= -688.8045503106 energy(sigma->0) = -688.80455031 d Force = 0.1336268E-02[ 0.106E-02, 0.161E-02] d Energy = 0.1383749E-02-0.475E-04 d Force =-0.9011074E+00[-0.901E+00,-0.901E+00] d Ewald =-0.1201776E+01 0.301E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001384 1 .order -0.001371 -0.001641 -0.001102 (g-gl).g = 0.633E-02 g.g = 0.785E-02 gl.gl = 0.990E-02 g(Force) = 0.776E-02 g(Stress)= 0.915E-04 ortho = 0.108E-02 gamma = 0.64003 trial = 0.19199 opt step = 0.58413 (harmonic = 0.58413) maximal distance =0.01595877 next E = -688.805663 (d E = -0.00250) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5929890E-03 (-0.2003199E+00) number of electron 560.0000062 magnetization augmentation part 35.1739913 magnetization free energy = -0.676492986943E+03 energy without entropy= -0.676492986943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3364343E-02 (-0.3903182E-02) number of electron 560.0000062 magnetization augmentation part 35.1688674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 0.9257 free energy = -0.676496351286E+03 energy without entropy= -0.676496351286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2970573E-03 (-0.7655726E-04) number of electron 560.0000062 magnetization augmentation part 35.1686810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 1.0061 2.0273 free energy = -0.676496054229E+03 energy without entropy= -0.676496054229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1241200E-04 (-0.6424870E-04) number of electron 560.0000062 magnetization augmentation part 35.1702562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 2.3251 0.9936 0.9936 free energy = -0.676496041817E+03 energy without entropy= -0.676496041817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3354835E-05 (-0.1182257E-04) number of electron 560.0000062 magnetization augmentation part 35.1697059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.4882 1.0791 1.0791 0.7726 free energy = -0.676496045172E+03 energy without entropy= -0.676496045172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4841859E-06 (-0.1455736E-05) number of electron 560.0000062 magnetization augmentation part 35.1697059 magnetization free energy = -0.676496044688E+03 energy without entropy= -0.676496044688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.30960 E6 (eV) : -5.7366 E8 (eV) : -6.5730 % E8 : 53.40 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1117.64209 1117.64209 1117.64209 Ewald -5148.36364 -7930.34167 -7497.66344 -0.00000 -0.00000 373.64005 Hartree 5928.73424 4070.20942 4354.80284 0.00006 -0.00004 339.29840 E(xc) -2507.06417 -2512.08647 -2510.27069 0.00014 0.00002 0.73617 Local -8989.83270 -4549.97877 -5179.00234 0.00096 0.00004 -723.94251 n-local -685.93494 -694.34648 -690.94256 0.00260 -0.00077 -2.69268 augment 156.07594 168.03272 162.16848 -0.00028 0.00032 1.90132 Kinetic 10138.83116 10340.56193 10252.70500 0.06575 0.00321 11.40864 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.48576 -9.75442 -9.00817 0.00000 -0.00000 -0.28426 ------------------------------------------------------------------------------------- Total 0.60222 -0.06165 0.43121 0.00000 0.00000 0.06512 in kB 0.62451 -0.06393 0.44718 0.00000 0.00000 0.06753 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1544.98 direct lattice vectors reciprocal lattice vectors 19.881979129 0.000000000 -0.275309565 0.050365671 -0.061866182 0.004973387 9.940989564 8.081959890 -0.137654782 0.000000000 0.123732364 0.000000000 -0.950731579 0.000000000 9.628094222 0.001440176 0.000000000 0.104004925 length of vectors 19.883885170 12.812505533 9.674920613 0.079930344 0.123732364 0.104014896 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.37700 0.00000 3.92785 -0.002779 0.000000 0.004432 5.55425 0.00000 5.42493 0.002779 0.000000 -0.004432 2.80216 0.00000 8.75145 0.005101 0.000000 0.010629 16.12909 0.00000 0.60133 -0.005101 0.000000 -0.010629 22.93812 4.97049 7.84917 0.002017 -0.004591 -0.001675 15.87511 4.97049 1.22831 -0.002017 -0.004591 0.001675 5.93412 3.11147 1.36596 -0.002017 0.004591 0.001675 12.99713 3.11147 7.98682 0.002017 0.004591 -0.001675 9.46562 0.00000 4.67639 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.49513 4.04098 4.74522 0.000000 0.000000 -0.000000 14.43612 4.04098 4.60756 0.000000 0.000000 0.000000 19.66110 4.03658 2.12581 -0.018944 0.011971 -0.035267 19.15213 4.03658 6.95166 0.018944 0.011971 0.035267 9.21114 4.04538 7.08932 0.018944 -0.011971 0.035267 9.72011 4.04538 2.26347 -0.018944 -0.011971 -0.035267 21.32090 5.31950 4.69251 -0.006009 -0.009139 -0.026138 17.49233 5.31950 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1.76035 3.29526 0.018163 0.008279 0.004645 8.49548 6.32161 3.43291 0.018163 -0.008279 0.004645 10.43577 6.32161 5.91987 -0.018163 -0.008279 -0.004645 19.05929 1.48050 6.59459 0.005919 -0.025441 0.010591 19.75394 1.48050 2.48288 -0.005919 -0.025441 -0.010591 9.81295 6.60146 2.62054 -0.005919 0.025441 -0.010591 9.11830 6.60146 6.73225 0.005919 0.025441 0.010591 3.71368 2.05481 3.08581 0.007781 -0.003147 0.003340 15.21757 2.05481 6.26697 -0.007781 -0.003147 -0.003340 25.15856 6.02715 6.12932 -0.007781 0.003147 -0.003340 13.65467 6.02715 2.94816 0.007781 0.003147 0.003340 22.65309 3.23919 2.43429 -0.030648 0.004895 -0.019345 16.16014 3.23919 6.64319 0.030648 0.004895 0.019345 6.21915 4.84277 6.78084 0.030648 -0.004895 0.019345 12.71210 4.84277 2.57194 -0.030648 -0.004895 -0.019345 13.17195 0.00000 7.64853 -0.015191 0.000000 0.010515 5.75929 0.00000 1.70425 0.015191 0.000000 -0.010515 12.23198 0.00000 8.94299 -0.035662 0.000000 0.017710 6.69927 0.00000 0.40979 0.035662 0.000000 -0.017710 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8056405664 eV energy without entropy= -688.8056405664 energy(sigma->0) = -688.80564057 d Force = 0.9806710E-03[-0.212E-03, 0.217E-02] d Energy = 0.1090256E-02-0.110E-03 d Force =-0.1840005E+01[-0.184E+01,-0.184E+01] d Ewald =-0.2453737E+01 0.614E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1568641E-02 (-0.9600068E-01) number of electron 560.0000060 magnetization augmentation part 35.1758387 magnetization free energy = -0.676497613813E+03 energy without entropy= -0.676497613813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1590755E-02 (-0.1945985E-02) number of electron 560.0000060 magnetization augmentation part 35.1696670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 0.9646 free energy = -0.676499204567E+03 energy without entropy= -0.676499204567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1275726E-03 (-0.3138289E-04) number of electron 560.0000060 magnetization augmentation part 35.1689840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 1.0252 2.0278 free energy = -0.676499076995E+03 energy without entropy= -0.676499076995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4933790E-05 (-0.2907662E-04) number of electron 560.0000060 magnetization augmentation part 35.1703198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 2.2683 0.9915 0.9915 free energy = -0.676499072061E+03 energy without entropy= -0.676499072061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4294197E-06 (-0.4609298E-05) number of electron 560.0000060 magnetization augmentation part 35.1703198 magnetization free energy = -0.676499072490E+03 energy without entropy= -0.676499072490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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19.05702 1.47903 6.59177 0.009701 -0.019259 0.007479 19.76009 1.47903 2.48670 -0.009701 -0.019259 -0.007479 9.81811 6.60253 2.62436 -0.009701 0.019259 -0.007479 9.11504 6.60253 6.72943 0.009701 0.019259 0.007479 3.71488 2.05498 3.08653 0.004567 -0.010950 -0.000510 15.21827 2.05498 6.26727 -0.004567 -0.010950 0.000510 25.16025 6.02657 6.12961 -0.004567 0.010950 0.000510 13.65686 6.02657 2.94887 0.004567 0.010950 -0.000510 22.65572 3.23970 2.43426 -0.020198 -0.002671 -0.014332 16.16139 3.23970 6.64422 0.020198 -0.002671 0.014332 6.21941 4.84186 6.78188 0.020198 0.002671 0.014332 12.71374 4.84186 2.57192 -0.020198 0.002671 -0.014332 13.17298 0.00000 7.64938 -0.009688 0.000000 0.008598 5.76017 0.00000 1.70442 0.009688 0.000000 -0.008598 12.23324 0.00000 8.94370 -0.036579 0.000000 0.025912 6.69991 0.00000 0.41010 0.036579 0.000000 -0.025912 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8070446044 eV energy without entropy= -688.8070446044 energy(sigma->0) = -688.80704460 d Force = 0.1271488E-02[ 0.107E-02, 0.147E-02] d Energy = 0.1404038E-02-0.133E-03 d Force =-0.7179484E+00[-0.717E+00,-0.719E+00] d Ewald =-0.1630052E+01 0.912E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001404 1 .order -0.001382 -0.001578 -0.001187 (g-gl).g = 0.818E-02 g.g = 0.686E-02 gl.gl = 0.785E-02 g(Force) = 0.665E-02 g(Stress)= 0.208E-03 ortho =-0.306E-03 gamma = 1.04202 trial = 0.24124 opt step = 0.96496 (harmonic = 0.97434) maximal distance =0.02744246 next E = -688.808827 (d E = -0.00319) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6112358E-02 (-0.8629727E+00) number of electron 560.0000058 magnetization augmentation part 35.1887192 magnetization free energy = -0.676492959703E+03 energy without entropy= -0.676492959703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1385815E-01 (-0.1687977E-01) number of electron 560.0000058 magnetization augmentation part 35.1709397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.676506817853E+03 energy without entropy= -0.676506817853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1120868E-02 (-0.2683760E-03) number of electron 560.0000058 magnetization augmentation part 35.1682382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 1.0322 2.0417 free energy = -0.676505696985E+03 energy without entropy= -0.676505696985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4749877E-04 (-0.2455878E-03) number of electron 560.0000058 magnetization augmentation part 35.1720073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 2.2797 0.9969 0.9969 free energy = -0.676505649486E+03 energy without entropy= -0.676505649486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1989982E-04 (-0.3930234E-04) number of electron 560.0000058 magnetization augmentation part 35.1717831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 2.4506 0.8280 1.1149 1.1149 free energy = -0.676505669386E+03 energy without entropy= -0.676505669386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3805617E-06 (-0.5623749E-05) number of electron 560.0000058 magnetization augmentation part 35.1717831 magnetization free energy = -0.676505669006E+03 energy without entropy= -0.676505669006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6675 2 -35.6675 3 -35.3843 4 -35.3843 5 -35.1628 6 -35.1628 7 -35.1628 8 -35.1628 9 -39.1801 10 -40.0656 11 -39.1436 12 -39.1436 13 -39.0585 14 -39.0585 15 -39.0585 16 -39.0585 17 -95.1061 18 -95.1061 19 -95.1061 20 -95.1061 21 -94.9131 22 -94.9131 23 -94.9131 24 -94.9131 25 -93.9475 26 -93.9475 27 -93.9000 28 -93.9000 29 -93.3245 30 -93.3245 31 -93.3245 32 -93.3245 33 -74.4515 34 -74.4515 35 -74.4515 36 -74.4515 37 -74.5368 38 -74.5368 39 -74.5368 40 -74.5368 41 -74.6203 42 -74.6203 43 -74.6203 44 -74.6203 45 -74.7789 46 -74.7789 47 -74.7789 48 -74.7789 49 -74.6393 50 -74.6393 51 -74.6393 52 -74.6393 53 -74.5540 54 -74.5540 55 -74.5540 56 -74.5540 57 -74.6685 58 -74.6685 59 -74.6685 60 -74.6685 61 -74.2091 62 -74.2091 63 -74.2091 64 -74.2091 65 -75.7095 66 -75.7095 67 -74.9378 68 -74.9378 69 -75.2982 70 -75.2982 71 -75.2982 72 -75.2982 73 -74.8969 74 -74.8969 75 -74.8969 76 -74.8969 77 -74.9796 78 -74.9796 79 -74.9796 80 -74.9796 81 -75.1055 82 -75.1055 83 -75.1055 84 -75.1055 85 -75.0451 86 -75.0451 87 -39.0397 88 -39.0397 89 -39.0875 90 -39.0875 91 -38.0725 92 -38.0725 93 -38.9913 94 -38.9913 95 -38.3781 96 -38.3781 97 -38.3781 98 -38.3781 99 -38.9591 100 -38.9591 101 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-0.003862 -0.004226 3.71847 2.05550 3.08869 -0.004885 -0.034259 -0.011895 15.22036 2.05550 6.26814 0.004885 -0.034259 0.011895 25.16531 6.02484 6.13047 0.004885 0.034259 0.011895 13.66343 6.02484 2.95102 -0.004885 0.034259 -0.011895 22.66361 3.24122 2.43418 0.011715 -0.025351 0.001131 16.16514 3.24122 6.64731 -0.011715 -0.025351 -0.001131 6.22018 4.83912 6.78498 -0.011715 0.025351 -0.001131 12.71865 4.83912 2.57185 0.011715 0.025351 0.001131 13.17605 0.00000 7.65192 0.006998 0.000000 0.002738 5.76278 0.00000 1.70491 -0.006998 0.000000 -0.002738 12.23701 0.00000 8.94582 -0.039185 0.000000 0.050982 6.70182 0.00000 0.41101 0.039185 0.000000 -0.050982 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8087892132 eV energy without entropy= -688.8087892132 energy(sigma->0) = -688.80878921 d Force = 0.1330050E-02[-0.563E-03, 0.322E-02] d Energy = 0.1744609E-02-0.415E-03 d Force =-0.2143456E+01[-0.214E+01,-0.215E+01] d Ewald =-0.4876663E+01 0.273E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2127739E-02 (-0.9917758E-01) number of electron 560.0000058 magnetization augmentation part 35.1778238 magnetization free energy = -0.676507797125E+03 energy without entropy= -0.676507797125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1620876E-02 (-0.2021456E-02) number of electron 560.0000058 magnetization augmentation part 35.1711912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 0.9530 free energy = -0.676509418001E+03 energy without entropy= -0.676509418001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1319555E-03 (-0.3246105E-04) number of electron 560.0000058 magnetization augmentation part 35.1701248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 1.0212 2.0317 free energy = -0.676509286045E+03 energy without entropy= -0.676509286045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1143084E-04 (-0.3089756E-04) number of electron 560.0000058 magnetization augmentation part 35.1715420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 2.2585 0.9628 0.9628 free energy = -0.676509274614E+03 energy without entropy= -0.676509274614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.8698844E-06 (-0.4933353E-05) number of electron 560.0000058 magnetization augmentation part 35.1715420 magnetization free energy = -0.676509275484E+03 energy without entropy= -0.676509275484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6700 2 -35.6700 3 -35.3863 4 -35.3863 5 -35.1646 6 -35.1646 7 -35.1646 8 -35.1646 9 -39.1832 10 -40.0654 11 -39.1449 12 -39.1449 13 -39.0592 14 -39.0592 15 -39.0592 16 -39.0592 17 -95.1055 18 -95.1055 19 -95.1055 20 -95.1055 21 -94.9156 22 -94.9156 23 -94.9156 24 -94.9156 25 -93.9500 26 -93.9500 27 -93.9048 28 -93.9048 29 -93.3250 30 -93.3250 31 -93.3250 32 -93.3250 33 -74.4561 34 -74.4561 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17.95478 6.65083 4.92557 -0.008891 -0.051310 -0.021194 8.00871 1.42906 5.06331 -0.008891 0.051310 -0.021194 10.93222 1.42906 4.29463 0.008891 0.051310 0.021194 20.35746 1.38444 9.11895 -0.019597 -0.080869 -0.011849 18.47562 1.38444 -0.03649 0.019597 -0.080869 0.011849 8.52955 6.69545 0.10125 0.019597 0.080869 0.011849 10.41138 6.69545 9.25669 -0.019597 0.080869 -0.011849 21.34393 3.05660 1.25794 -0.021401 0.021738 0.075975 17.48915 3.05660 7.82451 0.021401 0.021738 -0.075975 7.54308 5.02329 7.96225 0.021401 -0.021738 -0.075975 11.39785 5.02329 1.39568 -0.021401 -0.021738 0.075975 22.82034 5.39436 4.79451 -0.027420 0.006489 0.013534 16.01274 5.39436 4.28795 0.027420 0.006489 -0.013534 6.06666 2.68553 4.42569 0.027420 -0.006489 -0.013534 12.87426 2.68553 4.93225 -0.027420 -0.006489 0.013534 3.40508 2.69300 0.11639 0.002239 0.008857 -0.026443 15.53585 2.69300 9.24155 -0.002239 0.008857 0.026443 25.48193 5.38689 9.10381 -0.002239 -0.008857 0.026443 13.35116 5.38689 -0.02135 0.002239 -0.008857 -0.026443 0.86904 0.00000 2.51071 0.009349 0.000000 0.059875 18.07189 0.00000 6.84723 -0.009349 0.000000 -0.059875 9.95771 0.00000 6.67292 -0.031918 0.000000 -0.033783 8.98322 0.00000 2.68502 0.031918 0.000000 0.033783 3.56986 2.73510 6.09733 0.023907 -0.033066 0.019673 15.37107 2.73510 3.26061 -0.023907 -0.033066 -0.019673 25.31715 5.34479 3.12287 -0.023907 0.033066 -0.019673 13.51594 5.34479 5.95959 0.023907 0.033066 0.019673 20.40799 5.88938 1.46673 -0.008864 -0.028860 0.005116 18.42510 5.88938 7.61573 0.008864 -0.028860 -0.005116 8.47902 2.19051 7.75347 0.008864 0.028860 -0.005116 10.46191 2.19051 1.60447 -0.008864 0.028860 0.005116 19.60540 2.18893 6.19317 -0.019252 -0.024297 0.010356 19.22768 2.18893 2.88928 0.019252 -0.024297 -0.010356 9.28160 5.89097 3.02702 0.019252 0.024297 -0.010356 9.65933 5.89097 6.33091 -0.019252 0.024297 0.010356 3.61589 3.03214 3.19250 0.001429 0.032363 0.002727 15.32504 3.03214 6.16544 -0.001429 0.032363 -0.002727 25.27112 5.04775 6.02770 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5.67637 0.015588 -0.011556 0.020060 21.32591 5.85912 1.09830 0.004156 0.003428 -0.023416 17.50718 5.85912 7.98416 -0.004156 0.003428 0.023416 7.56110 2.22078 8.12190 -0.004156 -0.003428 0.023416 11.37983 2.22078 1.23604 0.004156 -0.003428 -0.023416 20.53160 6.33083 2.34135 0.008555 0.003711 -0.005715 18.30149 6.33083 6.74111 -0.008555 0.003711 0.005715 8.35541 1.74906 6.87885 -0.008555 -0.003711 0.005715 10.58552 1.74906 2.47909 0.008555 -0.003711 -0.005715 20.38033 1.74930 5.79185 0.021409 0.000347 -0.022640 18.45276 1.74930 3.29061 -0.021409 0.000347 0.022640 8.50668 6.33059 3.42835 -0.021409 -0.000347 0.022640 10.43425 6.33059 5.92959 0.021409 -0.000347 -0.022640 19.04851 1.47324 6.58065 0.024064 0.002120 -0.003130 19.78458 1.47324 2.50181 -0.024064 0.002120 0.003130 9.83850 6.60665 2.63955 -0.024064 -0.002120 0.003130 9.10243 6.60665 6.71839 0.024064 -0.002120 -0.003130 3.71964 2.05542 3.08936 -0.008696 -0.020751 -0.012223 15.22129 2.05542 6.26858 0.008696 -0.020751 0.012223 25.16737 6.02448 6.13084 0.008696 0.020751 0.012223 13.66571 6.02448 2.95162 -0.008696 0.020751 -0.012223 22.66659 3.24151 2.43409 0.014754 -0.028763 0.002892 16.16650 3.24151 6.64837 -0.014754 -0.028763 -0.002892 6.22042 4.83839 6.78611 -0.014754 0.028763 -0.002892 12.72051 4.83839 2.57183 0.014754 0.028763 0.002892 13.17727 0.00000 7.65287 -0.003319 0.000000 0.004463 5.76366 0.00000 1.70506 0.003319 0.000000 -0.004463 12.23811 0.00000 8.94701 -0.040752 0.000000 0.037953 6.70282 0.00000 0.41093 0.040752 0.000000 -0.037953 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8104326201 eV energy without entropy= -688.8104326201 energy(sigma->0) = -688.81043262 d Force = 0.1497730E-02[ 0.134E-02, 0.166E-02] d Energy = 0.1643407E-02-0.146E-03 d Force =-0.2778527E+00[-0.277E+00,-0.279E+00] d Ewald =-0.1378126E+01 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001643 1 .order -0.001618 -0.001775 -0.001461 (g-gl).g = 0.112E-01 g.g = 0.132E-01 gl.gl = 0.686E-02 g(Force) = 0.131E-01 g(Stress)= 0.160E-03 ortho =-0.379E-03 gamma = 1.63892 trial = 0.14053 opt step = 0.56213 (harmonic = 0.79518) maximal distance =0.02836919 next E = -688.813810 (d E = -0.00502) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3929919E-02 (-0.8910052E+00) number of electron 560.0000049 magnetization augmentation part 35.1892792 magnetization free energy = -0.676505344695E+03 energy without entropy= -0.676505344695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1402400E-01 (-0.1744190E-01) number of electron 560.0000049 magnetization augmentation part 35.1698017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 0.9582 free energy = -0.676519368697E+03 energy without entropy= -0.676519368697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1200637E-02 (-0.2824476E-03) number of electron 560.0000049 magnetization augmentation part 35.1659475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 1.0266 2.0405 free energy = -0.676518168060E+03 energy without entropy= -0.676518168060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1317628E-03 (-0.2625695E-03) number of electron 560.0000049 magnetization augmentation part 35.1699367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.2620 0.9712 0.9712 free energy = -0.676518036297E+03 energy without entropy= -0.676518036297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2371304E-04 (-0.4317529E-04) number of electron 560.0000049 magnetization augmentation part 35.1697902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.3809 1.1155 1.1155 0.8151 free energy = -0.676518060010E+03 energy without entropy= -0.676518060010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2880450E-05 (-0.6752719E-05) number of electron 560.0000049 magnetization augmentation part 35.1697902 magnetization free energy = -0.676518057130E+03 energy without entropy= -0.676518057130E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6763 2 -35.6763 3 -35.3922 4 -35.3922 5 -35.1712 6 -35.1712 7 -35.1712 8 -35.1712 9 -39.1910 10 -40.0645 11 -39.1487 12 -39.1487 13 -39.0610 14 -39.0610 15 -39.0610 16 -39.0610 17 -95.1044 18 -95.1044 19 -95.1044 20 -95.1044 21 -94.9229 22 -94.9229 23 -94.9229 24 -94.9229 25 -93.9576 26 -93.9576 27 -93.9199 28 -93.9199 29 -93.3275 30 -93.3275 31 -93.3275 32 -93.3275 33 -74.4686 34 -74.4686 35 -74.4686 36 -74.4686 37 -74.5322 38 -74.5322 39 -74.5322 40 -74.5322 41 -74.6213 42 -74.6213 43 -74.6213 44 -74.6213 45 -74.7817 46 -74.7817 47 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1.80625 0.00000 2.18578 0.054104 -0.000000 0.019833 17.14096 0.00000 7.17548 -0.054104 -0.000000 -0.019833 1.05342 0.00000 3.51220 0.042829 -0.000000 0.051149 17.89379 0.00000 5.84906 -0.042829 -0.000000 -0.051149 10.88061 0.00000 7.06864 -0.033286 -0.000000 0.044032 8.06660 0.00000 2.29262 0.033286 -0.000000 -0.044032 9.37215 0.00000 7.44977 0.045125 -0.000000 -0.016082 9.57507 0.00000 1.91149 -0.045125 -0.000000 0.016082 4.15953 2.38217 6.83453 0.004724 -0.004026 0.018412 14.78769 2.38217 2.52673 -0.004724 -0.004026 -0.018412 24.73714 5.69637 2.38879 -0.004724 0.004026 -0.018412 14.10898 5.69637 6.69659 0.004724 0.004026 0.018412 2.97915 1.99939 5.81655 0.011188 0.006114 0.017214 15.96806 1.99939 3.54471 -0.011188 0.006114 -0.017214 25.91751 6.07914 3.40677 -0.011188 -0.006114 -0.017214 12.92860 6.07914 5.67861 0.011188 -0.006114 0.017214 21.33284 5.85796 1.10102 -0.003709 0.002722 -0.018241 17.51328 5.85796 7.98436 0.003709 0.002722 0.018241 7.56383 2.22058 8.12230 0.003709 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6.65155 -0.024246 -0.039061 -0.008826 6.22114 4.83617 6.78949 -0.024246 0.039061 -0.008826 12.72607 4.83617 2.57177 0.024246 0.039061 0.008826 13.18092 0.00000 7.65574 -0.033572 -0.000000 0.009333 5.76630 0.00000 1.70552 0.033572 -0.000000 -0.009333 12.24142 0.00000 8.95058 -0.045540 -0.000000 -0.000620 6.70580 0.00000 0.41068 0.045540 -0.000000 0.000620 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8133386941 eV energy without entropy= -688.8133386941 energy(sigma->0) = -688.81333869 d Force = 0.2540611E-02[ 0.108E-02, 0.401E-02] d Energy = 0.2906074E-02-0.365E-03 d Force =-0.8215030E+00[-0.812E+00,-0.831E+00] d Ewald =-0.4118347E+01 0.330E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3081483E-03 (-0.1786464E+00) number of electron 560.0000044 magnetization augmentation part 35.1776646 magnetization free energy = -0.676518368158E+03 energy without entropy= -0.676518368158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2883545E-02 (-0.3589707E-02) number of electron 560.0000044 magnetization augmentation part 35.1688157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 0.9541 free energy = -0.676521251703E+03 energy without entropy= -0.676521251703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2421914E-03 (-0.5853045E-04) number of electron 560.0000044 magnetization augmentation part 35.1673295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 1.0203 2.0419 free energy = -0.676521009512E+03 energy without entropy= -0.676521009512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2360332E-04 (-0.5636427E-04) number of electron 560.0000044 magnetization augmentation part 35.1692324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.2595 0.9636 0.9636 free energy = -0.676520985908E+03 energy without entropy= -0.676520985908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2327775E-05 (-0.9121835E-05) number of electron 560.0000044 magnetization augmentation part 35.1692324 magnetization free energy = -0.676520988236E+03 energy without entropy= -0.676520988236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6794 2 -35.6794 3 -35.3953 4 -35.3953 5 -35.1746 6 -35.1746 7 -35.1746 8 -35.1746 9 -39.1942 10 -40.0633 11 -39.1503 12 -39.1503 13 -39.0616 14 -39.0616 15 -39.0616 16 -39.0616 17 -95.1036 18 -95.1036 19 -95.1036 20 -95.1036 21 -94.9260 22 -94.9260 23 -94.9260 24 -94.9260 25 -93.9610 26 -93.9610 27 -93.9260 28 -93.9260 29 -93.3288 30 -93.3288 31 -93.3288 32 -93.3288 33 -74.4746 34 -74.4746 35 -74.4746 36 -74.4746 37 -74.5302 38 -74.5302 39 -74.5302 40 -74.5302 41 -74.6207 42 -74.6207 43 -74.6207 44 -74.6207 45 -74.7834 46 -74.7833 47 -74.7834 48 -74.7833 49 -74.6320 50 -74.6320 51 -74.6320 52 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XC(G=0): -8.4703 alpha+bet : -7.6133 Fermi energy: -0.2252227690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3943 2.00000 2 -28.3943 2.00000 3 -28.1212 2.00000 4 -28.1212 2.00000 5 -27.8998 2.00000 6 -27.8998 2.00000 7 -27.8924 2.00000 8 -27.8923 2.00000 9 -23.5072 2.00000 10 -23.4986 2.00000 11 -23.4480 2.00000 12 -23.4454 2.00000 13 -23.3188 2.00000 14 -23.3104 2.00000 15 -23.2604 2.00000 16 -23.2539 2.00000 17 -20.4243 2.00000 18 -20.4156 2.00000 19 -19.9914 2.00000 20 -19.9855 2.00000 21 -19.9457 2.00000 22 -19.9317 2.00000 23 -19.9116 2.00000 24 -19.9097 2.00000 25 -19.7872 2.00000 26 -19.7819 2.00000 27 -19.7577 2.00000 28 -19.7410 2.00000 29 -19.6935 2.00000 30 -19.6927 2.00000 31 -19.6861 2.00000 32 -19.6781 2.00000 33 -19.6633 2.00000 34 -19.6346 2.00000 35 -19.5952 2.00000 36 -19.5635 2.00000 37 -19.4148 2.00000 38 -19.3947 2.00000 39 -19.3309 2.00000 40 -19.3185 2.00000 41 -19.2858 2.00000 42 -19.2822 2.00000 43 -19.2722 2.00000 44 -19.2646 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2.00000 145 -6.1601 2.00000 146 -6.1311 2.00000 147 -5.9708 2.00000 148 -5.9277 2.00000 149 -5.5234 2.00000 150 -5.4638 2.00000 151 -5.4295 2.00000 152 -5.4012 2.00000 153 -5.3506 2.00000 154 -5.3389 2.00000 155 -5.1181 2.00000 156 -5.0484 2.00000 157 -5.0404 2.00000 158 -4.8668 2.00000 159 -4.8285 2.00000 160 -4.8058 2.00000 161 -4.6629 2.00000 162 -4.6118 2.00000 163 -4.5057 2.00000 164 -4.4845 2.00000 165 -4.4711 2.00000 166 -4.3956 2.00000 167 -4.3121 2.00000 168 -4.3040 2.00000 169 -3.9258 2.00000 170 -3.8223 2.00000 171 -3.7305 2.00000 172 -3.7208 2.00000 173 -3.7011 2.00000 174 -3.6282 2.00000 175 -3.5802 2.00000 176 -3.5764 2.00000 177 -3.5747 2.00000 178 -3.5707 2.00000 179 -3.5638 2.00000 180 -3.5554 2.00000 181 -3.5317 2.00000 182 -3.4716 2.00000 183 -3.4038 2.00000 184 -3.3838 2.00000 185 -3.3607 2.00000 186 -3.3314 2.00000 187 -3.3271 2.00000 188 -3.2659 2.00000 189 -3.2580 2.00000 190 -3.1999 2.00000 191 -3.1492 2.00000 192 -3.1346 2.00000 193 -3.1327 2.00000 194 -3.0798 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12.72857 4.83518 2.57174 0.028196 0.043658 0.011378 13.18255 0.00000 7.65702 -0.046942 -0.000000 0.011439 5.76747 0.00000 1.70572 0.046942 0.000000 -0.011439 12.24290 0.00000 8.95218 -0.047671 0.000000 -0.017687 6.70713 0.00000 0.41057 0.047671 0.000000 0.017687 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8136443067 eV energy without entropy= -688.8136443067 energy(sigma->0) = -688.81364431 d Force = 0.1571344E-03[-0.167E-03, 0.481E-03] d Energy = 0.3056126E-03-0.148E-03 d Force =-0.3612565E+00[-0.359E+00,-0.363E+00] d Ewald =-0.1836144E+01 0.147E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2148948E-02 (-0.1640854E+00) number of electron 560.0000041 magnetization augmentation part 35.1772958 magnetization free energy = -0.676523134856E+03 energy without entropy= -0.676523134856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2625900E-02 (-0.3298223E-02) number of electron 560.0000040 magnetization augmentation part 35.1697583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 0.9558 free energy = -0.676525760756E+03 energy without entropy= -0.676525760756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2619708E-03 (-0.6092984E-04) number of electron 560.0000040 magnetization augmentation part 35.1689436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 1.0110 1.9616 free energy = -0.676525498786E+03 energy without entropy= -0.676525498786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2924070E-04 (-0.5170072E-04) number of electron 560.0000040 magnetization augmentation part 35.1704867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.2764 0.9858 0.9858 free energy = -0.676525469545E+03 energy without entropy= -0.676525469545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2328699E-05 (-0.8386433E-05) number of electron 560.0000040 magnetization augmentation part 35.1704867 magnetization free energy = -0.676525471874E+03 energy without entropy= -0.676525471874E+03 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-0.008382 0.010183 0.012202 10.58994 1.74740 2.48374 0.008382 0.010183 -0.012202 20.38693 1.73706 5.80232 0.004343 0.016732 -0.011511 18.47131 1.73706 3.28700 -0.004343 0.016732 0.011511 8.51878 6.33952 3.42486 -0.004343 -0.016732 0.011511 10.43441 6.33952 5.94018 0.004343 -0.016732 -0.011511 19.03949 1.46527 6.56622 0.014775 -0.013535 0.002464 19.81875 1.46527 2.52309 -0.014775 -0.013535 -0.002464 9.86623 6.61131 2.66096 -0.014775 0.013535 -0.002464 9.08696 6.61131 6.70409 0.014775 0.013535 0.002464 3.72601 2.05522 3.09319 -0.023401 0.022480 -0.014962 15.22718 2.05522 6.27186 0.023401 0.022480 0.014962 25.17971 6.02136 6.13399 0.023401 -0.022480 0.014962 13.67853 6.02136 2.95532 -0.023401 -0.022480 -0.014962 22.68408 3.24228 2.43442 0.017896 -0.039446 0.006233 16.17416 3.24228 6.65490 -0.017896 -0.039446 -0.006233 6.22164 4.83430 6.79276 -0.017896 0.039446 -0.006233 12.73155 4.83430 2.57228 0.017896 0.039446 0.006233 13.18387 0.00000 7.65906 -0.047461 0.000000 0.012894 5.76932 0.00000 1.70599 0.047461 0.000000 -0.012894 12.24408 0.00000 8.95418 -0.045761 0.000000 -0.001744 6.70911 0.00000 0.41087 0.045761 0.000000 0.001744 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8158923386 eV energy without entropy= -688.8158923386 energy(sigma->0) = -688.81589234 d Force = 0.2008040E-02[ 0.156E-02, 0.246E-02] d Energy = 0.2248032E-02-0.240E-03 d Force =-0.1712118E+01[-0.171E+01,-0.171E+01] d Ewald =-0.2730779E+01 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002248 1 .order -0.002228 -0.002712 -0.001744 (g-gl).g = 0.945E-02 g.g = 0.104E-01 gl.gl = 0.132E-01 g(Force) = 0.999E-02 g(Stress)= 0.433E-03 ortho =-0.139E-03 gamma = 0.71356 trial = 0.26262 opt step = 0.73597 (harmonic = 0.73597) maximal distance =0.02686321 next E = -688.817444 (d E = -0.00380) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1783553E-02 (-0.5323287E+00) number of electron 560.0000037 magnetization augmentation part 35.1851820 magnetization free energy = -0.676523685992E+03 energy without entropy= -0.676523685992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8306275E-02 (-0.1047242E-01) number of electron 560.0000037 magnetization augmentation part 35.1717132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.676531992267E+03 energy without entropy= -0.676531992267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8490029E-03 (-0.1949061E-03) number of electron 560.0000037 magnetization augmentation part 35.1698450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 1.0168 1.9628 free energy = -0.676531143265E+03 energy without entropy= -0.676531143265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1066264E-03 (-0.1633450E-03) number of electron 560.0000037 magnetization augmentation part 35.1724993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.2789 0.9843 0.9843 free energy = -0.676531036638E+03 energy without entropy= -0.676531036638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1261292E-04 (-0.2681168E-04) number of electron 560.0000037 magnetization augmentation part 35.1724268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 2.3906 1.0949 1.0949 0.8263 free energy = -0.676531049251E+03 energy without entropy= -0.676531049251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1224660E-05 (-0.3572088E-05) number of electron 560.0000037 magnetization augmentation part 35.1724268 magnetization free energy = -0.676531048026E+03 energy without entropy= -0.676531048026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6842 2 -35.6842 3 -35.4064 4 -35.4064 5 -35.1770 6 -35.1770 7 -35.1770 8 -35.1770 9 -39.2029 10 -40.0933 11 -39.1566 12 -39.1566 13 -39.0587 14 -39.0587 15 -39.0587 16 -39.0587 17 -95.0950 18 -95.0950 19 -95.0950 20 -95.0950 21 -94.9358 22 -94.9358 23 -94.9358 24 -94.9358 25 -93.9696 26 -93.9696 27 -93.9532 28 -93.9532 29 -93.3286 30 -93.3286 31 -93.3286 32 -93.3286 33 -74.4675 34 -74.4675 35 -74.4675 36 -74.4675 37 -74.5163 38 -74.5163 39 -74.5163 40 -74.5163 41 -74.6183 42 -74.6183 43 -74.6183 44 -74.6183 45 -74.7756 46 -74.7756 47 -74.7756 48 -74.7756 49 -74.6696 50 -74.6697 51 -74.6696 52 -74.6697 53 -74.5591 54 -74.5591 55 -74.5591 56 -74.5591 57 -74.6644 58 -74.6643 59 -74.6644 60 -74.6643 61 -74.2283 62 -74.2283 63 -74.2283 64 -74.2283 65 -75.6556 66 -75.6556 67 -74.9548 68 -74.9548 69 -75.3166 70 -75.3166 71 -75.3166 72 -75.3166 73 -74.9062 74 -74.9062 75 -74.9062 76 -74.9062 77 -74.9472 78 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7.7824 0.00000 313 7.8217 0.00000 314 7.9012 0.00000 315 7.9228 0.00000 316 7.9317 0.00000 317 7.9336 0.00000 318 7.9617 0.00000 319 8.0169 0.00000 320 8.0367 0.00000 321 8.0389 0.00000 322 8.0976 0.00000 323 8.1067 0.00000 324 8.1175 0.00000 325 8.1496 0.00000 326 8.1863 0.00000 327 8.2367 0.00000 328 8.2576 0.00000 329 8.2720 0.00000 330 8.3382 0.00000 331 8.3566 0.00000 332 8.3817 0.00000 333 8.4102 0.00000 334 8.4200 0.00000 335 8.4752 0.00000 336 8.5057 0.00000 337 8.5253 0.00000 338 8.5379 0.00000 339 8.5724 0.00000 340 8.5740 0.00000 341 8.5983 0.00000 342 8.6093 0.00000 343 8.6418 0.00000 344 8.6499 0.00000 345 8.7763 0.00000 346 8.7995 0.00000 347 8.8174 0.00000 348 8.8258 0.00000 349 8.8471 0.00000 350 8.8962 0.00000 351 8.9059 0.00000 352 8.9797 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3990 2.00000 2 -28.3990 2.00000 3 -28.1321 2.00000 4 -28.1321 2.00000 5 -27.9020 2.00000 6 -27.9020 2.00000 7 -27.8945 2.00000 8 -27.8945 2.00000 9 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0.000000 -0.027083 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8174484318 eV energy without entropy= -688.8174484318 energy(sigma->0) = -688.81744843 d Force = 0.1281148E-02[-0.246E-03, 0.281E-02] d Energy = 0.1556093E-02-0.275E-03 d Force =-0.3078392E+01[-0.307E+01,-0.308E+01] d Ewald =-0.4912370E+01 0.183E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1480096E-02 (-0.2124944E+00) number of electron 560.0000032 magnetization augmentation part 35.1809797 magnetization free energy = -0.676532529348E+03 energy without entropy= -0.676532529348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3434963E-02 (-0.4298934E-02) number of electron 560.0000032 magnetization augmentation part 35.1728708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 0.9497 free energy = -0.676535964311E+03 energy without entropy= -0.676535964311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3202531E-03 (-0.7613903E-04) number of electron 560.0000032 magnetization augmentation part 35.1721605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 1.0220 1.9517 free energy = -0.676535644057E+03 energy without entropy= -0.676535644057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4302688E-04 (-0.6803249E-04) number of electron 560.0000032 magnetization augmentation part 35.1738369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.2335 0.9696 0.9696 free energy = -0.676535601031E+03 energy without entropy= -0.676535601031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1467903E-05 (-0.1043951E-04) number of electron 560.0000032 magnetization augmentation part 35.1737706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.4098 1.0884 1.0884 0.8260 free energy = -0.676535602498E+03 energy without entropy= -0.676535602498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.3146488E-06 (-0.1979117E-05) number of electron 560.0000032 magnetization augmentation part 35.1737706 magnetization free energy = -0.676535602184E+03 energy without entropy= -0.676535602184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6844 2 -35.6844 3 -35.4073 4 -35.4073 5 -35.1790 6 -35.1790 7 -35.1790 8 -35.1790 9 -39.2038 10 -40.0882 11 -39.1558 12 -39.1558 13 -39.0615 14 -39.0615 15 -39.0615 16 -39.0615 17 -95.0946 18 -95.0946 19 -95.0946 20 -95.0946 21 -94.9359 22 -94.9359 23 -94.9359 24 -94.9359 25 -93.9707 26 -93.9707 27 -93.9624 28 -93.9624 29 -93.3297 30 -93.3297 31 -93.3297 32 -93.3297 33 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2.05564 6.27640 0.013949 -0.015751 0.016090 25.18968 6.01687 6.13918 0.013949 0.015751 0.016090 13.68664 6.01687 2.95857 -0.013949 0.015751 -0.016090 22.69712 3.24048 2.43686 -0.003878 -0.024498 -0.003893 16.17920 3.24048 6.66089 0.003878 -0.024498 0.003893 6.22222 4.83203 6.79810 0.003878 0.024498 0.003893 12.74015 4.83203 2.57407 -0.003878 0.024498 -0.003893 13.18713 0.00000 7.66547 -0.032212 -0.000000 0.012643 5.77524 0.00000 1.70670 0.032212 -0.000000 -0.012643 12.24706 0.00000 8.96062 -0.037933 -0.000000 0.028478 6.71531 0.00000 0.41156 0.037933 -0.000000 -0.028478 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8198443369 eV energy without entropy= -688.8198443369 energy(sigma->0) = -688.81984434 d Force = 0.2244770E-02[ 0.169E-02, 0.280E-02] d Energy = 0.2395905E-02-0.151E-03 d Force =-0.1998235E+01[-0.200E+01,-0.200E+01] d Ewald =-0.2979145E+01 0.981E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002396 1 .order -0.002352 -0.002878 -0.001825 (g-gl).g = 0.125E-01 g.g = 0.123E-01 gl.gl = 0.104E-01 g(Force) = 0.123E-01 g(Stress)= 0.598E-04 ortho =-0.298E-03 gamma = 1.20213 trial = 0.24052 opt step = 0.51173 (harmonic = 0.65740) maximal distance =0.02269107 next E = -688.820937 (d E = -0.00349) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1823706E-04 (-0.2697720E+00) number of electron 560.0000032 magnetization augmentation part 35.1832581 magnetization free energy = -0.676535584261E+03 energy without entropy= -0.676535584261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4325090E-02 (-0.5418972E-02) number of electron 560.0000032 magnetization augmentation part 35.1741075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.676539909351E+03 energy without entropy= -0.676539909351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4102136E-03 (-0.9607774E-04) number of electron 560.0000032 magnetization augmentation part 35.1732668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 1.0226 1.9523 free energy = -0.676539499137E+03 energy without entropy= -0.676539499137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5830380E-04 (-0.8606184E-04) number of electron 560.0000032 magnetization augmentation part 35.1751438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 2.2349 0.9703 0.9703 free energy = -0.676539440834E+03 energy without entropy= -0.676539440834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2147368E-05 (-0.1326785E-04) number of electron 560.0000032 magnetization augmentation part 35.1750833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.4056 1.0895 1.0895 0.8257 free energy = -0.676539442981E+03 energy without entropy= -0.676539442981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.3146270E-06 (-0.2486014E-05) number of electron 560.0000032 magnetization augmentation part 35.1750833 magnetization free energy = -0.676539442666E+03 energy without entropy= -0.676539442666E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6846 2 -35.6846 3 -35.4071 4 -35.4071 5 -35.1814 6 -35.1814 7 -35.1814 8 -35.1814 9 -39.2054 10 -40.0805 11 -39.1552 12 -39.1552 13 -39.0652 14 -39.0652 15 -39.0652 16 -39.0652 17 -95.0943 18 -95.0943 19 -95.0943 20 -95.0943 21 -94.9359 22 -94.9359 23 -94.9359 24 -94.9359 25 -93.9717 26 -93.9717 27 -93.9726 28 -93.9726 29 -93.3310 30 -93.3310 31 -93.3310 32 -93.3310 33 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25.19402 6.01491 6.14191 0.007501 0.028539 0.014217 13.68990 6.01491 2.96000 -0.007501 0.028539 -0.014217 22.70258 3.23940 2.43818 -0.008073 -0.016201 -0.005233 16.18133 3.23940 6.66373 0.008073 -0.016201 0.005233 6.22252 4.83125 6.80054 0.008073 0.016201 0.005233 12.74377 4.83125 2.57499 -0.008073 0.016201 -0.005233 13.18815 0.00000 7.66857 -0.013456 0.000000 0.009172 5.77815 0.00000 1.70697 0.013456 0.000000 -0.009172 12.24802 0.00000 8.96382 -0.032915 0.000000 0.030030 6.71827 0.00000 0.41172 0.032915 0.000000 -0.030030 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8212549633 eV energy without entropy= -688.8212549633 energy(sigma->0) = -688.82125496 d Force = 0.1171464E-02[ 0.438E-03, 0.190E-02] d Energy = 0.1410626E-02-0.239E-03 d Force =-0.2247434E+01[-0.224E+01,-0.225E+01] d Ewald =-0.3351550E+01 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4352776E-03 (-0.6008514E-01) number of electron 560.0000032 magnetization augmentation part 35.1794420 magnetization free energy = -0.676539878259E+03 energy without entropy= -0.676539878259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9819741E-03 (-0.1225979E-02) number of electron 560.0000032 magnetization augmentation part 35.1750688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 0.9469 free energy = -0.676540860233E+03 energy without entropy= -0.676540860233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.9101091E-04 (-0.2191424E-04) number of electron 560.0000032 magnetization augmentation part 35.1747636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 1.0196 1.9527 free energy = -0.676540769222E+03 energy without entropy= -0.676540769222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1241695E-04 (-0.1973339E-04) number of electron 560.0000032 magnetization augmentation part 35.1756888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.2356 0.9675 0.9675 free energy = -0.676540756805E+03 energy without entropy= -0.676540756805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.4051617E-06 (-0.3009406E-05) number of electron 560.0000032 magnetization augmentation part 35.1756888 magnetization free energy = -0.676540756400E+03 energy without entropy= -0.676540756400E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6847 2 -35.6847 3 -35.4071 4 -35.4071 5 -35.1825 6 -35.1825 7 -35.1825 8 -35.1825 9 -39.2061 10 -40.0766 11 -39.1550 12 -39.1550 13 -39.0669 14 -39.0669 15 -39.0669 16 -39.0669 17 -95.0941 18 -95.0941 19 -95.0941 20 -95.0941 21 -94.9358 22 -94.9358 23 -94.9358 24 -94.9358 25 -93.9721 26 -93.9721 27 -93.9773 28 -93.9773 29 -93.3316 30 -93.3316 31 -93.3316 32 -93.3316 33 -74.4788 34 -74.4788 35 -74.4788 36 -74.4788 37 -74.5273 38 -74.5273 39 -74.5273 40 -74.5273 41 -74.6085 42 -74.6085 43 -74.6085 44 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16.18234 3.23889 6.66507 0.010270 -0.012235 0.005984 6.22266 4.83088 6.80169 0.010270 0.012235 0.005984 12.74548 4.83088 2.57543 -0.010270 0.012235 -0.005984 13.18863 0.00000 7.67003 -0.004554 0.000000 0.007506 5.77952 0.00000 1.70709 0.004554 0.000000 -0.007506 12.24848 0.00000 8.96533 -0.030517 0.000000 0.030787 6.71967 0.00000 0.41179 0.030517 0.000000 -0.030787 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8214233213 eV energy without entropy= -688.8214233213 energy(sigma->0) = -688.82142332 d Force = 0.4313993E-04[-0.120E-03, 0.207E-03] d Energy = 0.1683581E-03-0.125E-03 d Force =-0.1058572E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1579151E+01 0.521E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1745584E-02 (-0.2039947E+00) number of electron 560.0000032 magnetization augmentation part 35.1822419 magnetization free energy = -0.676542502388E+03 energy without entropy= -0.676542502388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3378686E-02 (-0.4322706E-02) number of electron 560.0000032 magnetization augmentation part 35.1736942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 0.9443 free energy = -0.676545881074E+03 energy without entropy= -0.676545881074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3435539E-03 (-0.7179373E-04) number of electron 560.0000032 magnetization augmentation part 35.1718913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5836 1.0271 2.1401 free energy = -0.676545537521E+03 energy without entropy= -0.676545537521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6388488E-04 (-0.7675201E-04) number of electron 560.0000032 magnetization augmentation part 35.1735271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 2.3019 0.9368 0.9368 free energy = -0.676545473636E+03 energy without entropy= -0.676545473636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2045694E-05 (-0.1259677E-04) number of electron 560.0000032 magnetization augmentation part 35.1737185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.4228 1.0273 1.0273 0.8060 free energy = -0.676545475681E+03 energy without entropy= -0.676545475681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2871573E-05 (-0.2126897E-05) number of electron 560.0000032 magnetization augmentation part 35.1737185 magnetization free energy = -0.676545472810E+03 energy without entropy= -0.676545472810E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6847 2 -35.6847 3 -35.4093 4 -35.4093 5 -35.1849 6 -35.1849 7 -35.1849 8 -35.1849 9 -39.2057 10 -40.0881 11 -39.1539 12 -39.1539 13 -39.0669 14 -39.0669 15 -39.0669 16 -39.0669 17 -95.0966 18 -95.0966 19 -95.0966 20 -95.0966 21 -94.9363 22 -94.9363 23 -94.9363 24 -94.9363 25 -93.9761 26 -93.9761 27 -93.9840 28 -93.9840 29 -93.3319 30 -93.3319 31 -93.3319 32 -93.3319 33 -74.4792 34 -74.4792 35 -74.4792 36 -74.4792 37 -74.5246 38 -74.5246 39 -74.5246 40 -74.5246 41 -74.6106 42 -74.6106 43 -74.6106 44 -74.6106 45 -74.7690 46 -74.7690 47 -74.7690 48 -74.7690 49 -74.6616 50 -74.6617 51 -74.6616 52 -74.6617 53 -74.5677 54 -74.5677 55 -74.5677 56 -74.5677 57 -74.6665 58 -74.6665 59 -74.6665 60 -74.6665 61 -74.2302 62 -74.2302 63 -74.2302 64 -74.2302 65 -75.6353 66 -75.6353 67 -74.9645 68 -74.9645 69 -75.3162 70 -75.3162 71 -75.3162 72 -75.3162 73 -74.9131 74 -74.9131 75 -74.9131 76 -74.9131 77 -74.9422 78 -74.9422 79 -74.9422 80 -74.9422 81 -75.1262 82 -75.1262 83 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----------------------------------------------------------------------------------- 13.40314 0.00000 3.94352 -0.021301 0.000000 -0.002120 5.56928 0.00000 5.43684 0.021301 0.000000 0.002120 2.80913 0.00000 8.78281 0.011584 0.000000 0.020259 16.16329 0.00000 0.59755 -0.011584 0.000000 -0.020259 22.98761 4.95676 7.86716 -0.000785 -0.003230 0.011251 15.90817 4.95676 1.24086 0.000785 -0.003230 -0.011251 5.94649 3.11137 1.37703 0.000785 0.003230 -0.011251 13.02593 3.11137 8.00333 -0.000785 0.003230 0.011251 9.48621 0.00000 4.69018 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.50537 4.03407 4.75827 0.000000 0.000000 0.000000 14.46705 4.03407 4.62210 0.000000 0.000000 0.000000 19.70219 4.01958 2.13228 -0.008415 -0.017436 0.016758 19.19358 4.01958 6.97574 0.008415 -0.017436 -0.016758 9.23190 4.04855 7.11191 0.008415 0.017436 -0.016758 9.74052 4.04855 2.26845 -0.008415 0.017436 0.016758 21.36399 5.30068 4.71187 -0.014588 0.005378 0.003474 17.53178 5.30068 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20.96462 4.23311 3.78228 0.015619 -0.006417 0.011270 17.93115 4.23311 5.32574 -0.015619 -0.006417 -0.011270 7.96947 3.83502 5.46191 -0.015619 0.006417 -0.011270 11.00295 3.83502 3.91845 0.015619 0.006417 0.011270 20.79615 5.06384 6.05979 -0.009729 -0.011208 0.000280 18.09962 5.06384 3.04823 0.009729 -0.011208 -0.000280 8.13794 3.00429 3.18440 0.009729 0.011208 -0.000280 10.83448 3.00429 6.19596 -0.009729 0.011208 0.000280 20.90939 6.63443 4.17449 0.004239 0.025690 -0.003498 17.98638 6.63443 4.93353 -0.004239 0.025690 0.003498 8.02470 1.43370 5.06970 -0.004239 -0.025690 0.003498 10.94772 1.43370 4.31066 0.004239 -0.025690 -0.003498 20.39114 1.37336 9.16343 0.006433 0.019279 0.003180 18.50463 1.37336 -0.05541 -0.006433 0.019279 -0.003180 8.54295 6.69477 0.08076 -0.006433 -0.019279 -0.003180 10.42947 6.69477 9.29960 0.006433 -0.019279 0.003180 21.38684 3.06404 1.26681 0.002719 -0.004300 0.000193 17.50893 3.06404 7.84121 -0.002719 -0.004300 -0.000193 7.54726 5.00409 7.97738 -0.002719 0.004300 -0.000193 11.42517 5.00409 1.40298 0.002719 0.004300 0.000193 22.85345 5.38224 4.81462 -0.016443 -0.008564 -0.030051 16.04232 5.38224 4.29340 0.016443 -0.008564 0.030051 6.08065 2.68589 4.42957 0.016443 0.008564 0.030051 12.89177 2.68589 4.95079 -0.016443 0.008564 -0.030051 3.40690 2.68948 0.10806 0.034441 -0.009865 0.008312 15.56552 2.68948 9.27231 -0.034441 -0.009865 -0.008312 25.52719 5.37865 9.13614 -0.034441 0.009865 -0.008312 13.36858 5.37865 -0.02811 0.034441 0.009865 0.008312 0.91184 0.00000 2.60761 0.026166 0.000000 0.012081 18.06058 0.00000 6.77276 -0.026166 0.000000 -0.012081 9.97604 0.00000 6.68345 -0.005132 0.000000 0.007496 8.99638 0.00000 2.69691 0.005132 0.000000 -0.007496 3.57774 2.72936 6.10559 0.020901 -0.023785 0.006366 15.39468 2.72936 3.27478 -0.020901 -0.023785 -0.006366 25.35636 5.33877 3.13861 -0.020901 0.023785 -0.006366 13.53941 5.33877 5.96942 0.020901 0.023785 0.006366 20.43972 5.87564 1.48293 -0.002521 0.008832 -0.014634 18.45605 5.87564 7.62509 0.002521 0.008832 0.014634 8.49437 2.19249 7.76126 0.002521 -0.008832 0.014634 10.47805 2.19249 1.61910 -0.002521 -0.008832 -0.014634 19.62892 2.16807 6.22441 -0.002572 -0.011807 0.000314 19.26686 2.16807 2.88361 0.002572 -0.011807 -0.000314 9.30518 5.90006 3.01978 0.002572 0.011807 -0.000314 9.66724 5.90006 6.36058 -0.002572 0.011807 0.000314 3.62730 3.03232 3.19911 0.002293 -0.010430 -0.010929 15.34512 3.03232 6.18125 -0.002293 -0.010430 0.010929 25.30679 5.03581 6.04508 -0.002293 0.010430 0.010929 13.58898 5.03581 3.06294 0.002293 0.010430 -0.010929 12.24752 0.00000 7.98797 -0.042216 0.000000 0.017717 6.72490 0.00000 1.39239 0.042216 0.000000 -0.017717 1.82481 0.00000 2.22399 0.019549 0.000000 0.012480 17.14761 0.00000 7.15637 -0.019549 0.000000 -0.012480 1.12845 0.00000 3.58259 -0.005232 0.000000 -0.008409 17.84397 0.00000 5.79777 0.005232 0.000000 0.008409 10.89352 0.00000 7.08067 0.017292 0.000000 0.009007 8.07890 0.00000 2.29969 -0.017292 0.000000 -0.009007 9.39379 0.00000 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18.49695 1.72168 3.28784 -0.005968 0.019453 0.006485 8.53528 6.34645 3.42401 -0.005968 -0.019453 0.006485 10.43714 6.34645 5.95635 0.005968 -0.019453 -0.006485 19.03177 1.45251 6.55228 0.028315 -0.008368 -0.009180 19.86400 1.45251 2.55574 -0.028315 -0.008368 0.009180 9.90233 6.61562 2.69191 -0.028315 0.008368 0.009180 9.07009 6.61562 6.68845 0.028315 0.008368 -0.009180 3.73303 2.05528 3.09807 -0.001053 -0.009222 -0.006764 15.23939 2.05528 6.28229 0.001053 -0.009222 0.006764 25.20106 6.01285 6.14612 0.001053 0.009222 0.006764 13.69471 6.01285 2.96190 -0.001053 0.009222 -0.006764 22.71055 3.23780 2.44018 -0.004828 -0.004945 -0.001674 16.18522 3.23780 6.66785 0.004828 -0.004945 0.001674 6.22354 4.83033 6.80402 0.004828 0.004945 0.001674 12.74888 4.83033 2.57635 -0.004828 0.004945 -0.001674 13.19026 0.00000 7.67302 -0.025978 0.000000 0.013985 5.78216 0.00000 1.70734 0.025978 0.000000 -0.013985 12.24964 0.00000 8.96880 -0.029606 0.000000 0.018140 6.72278 0.00000 0.41156 0.029606 0.000000 -0.018140 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8234903316 eV energy without entropy= -688.8234903316 energy(sigma->0) = -688.82349033 d Force = 0.1816523E-02[ 0.103E-02, 0.260E-02] d Energy = 0.2067010E-02-0.250E-03 d Force = 0.5484642E+00[ 0.548E+00, 0.549E+00] d Ewald =-0.6713656E+00 0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002067 1 .order -0.002058 -0.002865 -0.001251 (g-gl).g = 0.781E-02 g.g = 0.891E-02 gl.gl = 0.123E-01 g(Force) = 0.871E-02 g(Stress)= 0.193E-03 ortho = 0.556E-04 gamma = 0.63372 trial = 0.32037 opt step = 0.56859 (harmonic = 0.56859) maximal distance =0.01730155 next E = -688.823966 (d E = -0.00254) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7467120E-03 (-0.1225595E+00) number of electron 560.0000030 magnetization augmentation part 35.1787514 magnetization free energy = -0.676546222393E+03 energy without entropy= -0.676546222393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2041923E-02 (-0.2612846E-02) number of electron 560.0000030 magnetization augmentation part 35.1721356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9432 0.9432 free energy = -0.676548264317E+03 energy without entropy= -0.676548264317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2082343E-03 (-0.4368340E-04) number of electron 560.0000030 magnetization augmentation part 35.1707512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 1.0287 2.1354 free energy = -0.676548056082E+03 energy without entropy= -0.676548056082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3959431E-04 (-0.4668913E-04) number of electron 560.0000030 magnetization augmentation part 35.1720415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.3032 0.9342 0.9342 free energy = -0.676548016488E+03 energy without entropy= -0.676548016488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9830910E-06 (-0.7699552E-05) number of electron 560.0000030 magnetization augmentation part 35.1720415 magnetization free energy = -0.676548017471E+03 energy without entropy= -0.676548017471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6847 2 -35.6847 3 -35.4113 4 -35.4113 5 -35.1868 6 -35.1868 7 -35.1868 8 -35.1868 9 -39.2052 10 -40.0976 11 -39.1530 12 -39.1530 13 -39.0669 14 -39.0669 15 -39.0669 16 -39.0669 17 -95.0982 18 -95.0983 19 -95.0982 20 -95.0983 21 -94.9366 22 -94.9366 23 -94.9366 24 -94.9366 25 -93.9793 26 -93.9793 27 -93.9888 28 -93.9888 29 -93.3319 30 -93.3319 31 -93.3319 32 -93.3319 33 -74.4801 34 -74.4801 35 -74.4801 36 -74.4801 37 -74.5217 38 -74.5217 39 -74.5217 40 -74.5217 41 -74.6116 42 -74.6116 43 -74.6116 44 -74.6116 45 -74.7702 46 -74.7702 47 -74.7702 48 -74.7702 49 -74.6685 50 -74.6685 51 -74.6685 52 -74.6685 53 -74.5653 54 -74.5653 55 -74.5653 56 -74.5653 57 -74.6685 58 -74.6685 59 -74.6685 60 -74.6685 61 -74.2308 62 -74.2308 63 -74.2308 64 -74.2308 65 -75.6383 66 -75.6383 67 -74.9636 68 -74.9636 69 -75.3160 70 -75.3160 71 -75.3160 72 -75.3160 73 -74.9119 74 -74.9119 75 -74.9119 76 -74.9119 77 -74.9442 78 -74.9442 79 -74.9442 80 -74.9442 81 -75.1255 82 -75.1255 83 -75.1255 84 -75.1255 85 -75.0673 86 -75.0673 87 -39.0385 88 -39.0385 89 -38.9545 90 -38.9545 91 -38.0906 92 -38.0906 93 -39.0263 94 -39.0263 95 -38.3990 96 -38.3990 97 -38.3990 98 -38.3990 99 -38.9897 100 -38.9897 101 -38.9897 102 -38.9897 103 -38.3143 104 -38.3144 105 -38.3143 106 -38.3144 107 -38.5634 108 -38.5634 109 -38.5634 110 -38.5634 111 -38.7332 112 -38.7331 113 -38.7332 114 -38.7331 115 -38.4521 116 -38.4522 117 -38.4521 118 -38.4522 119 -38.6962 120 -38.6962 121 -38.6962 122 -38.6962 123 -38.3380 124 -38.3380 125 -38.3380 126 -38.3380 127 -38.5296 128 -38.5296 129 -38.7575 130 -38.7575 E-fermi : -0.2287 XC(G=0): -8.4614 alpha+bet : -7.6017 Fermi energy: -0.2286888988 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3994 2.00000 2 -28.3994 2.00000 3 -28.1370 2.00000 4 -28.1370 2.00000 5 -27.9114 2.00000 6 -27.9113 2.00000 7 -27.9040 2.00000 8 -27.9039 2.00000 9 -23.4943 2.00000 10 -23.4857 2.00000 11 -23.4352 2.00000 12 -23.4326 2.00000 13 -23.3388 2.00000 14 -23.3299 2.00000 15 -23.2812 2.00000 16 -23.2744 2.00000 17 -20.3857 2.00000 18 -20.3762 2.00000 19 -20.0007 2.00000 20 -19.9943 2.00000 21 -19.9663 2.00000 22 -19.9531 2.00000 23 -19.9149 2.00000 24 -19.9129 2.00000 25 -19.8097 2.00000 26 -19.8049 2.00000 27 -19.7703 2.00000 28 -19.7595 2.00000 29 -19.7016 2.00000 30 -19.6973 2.00000 31 -19.6871 2.00000 32 -19.6759 2.00000 33 -19.6566 2.00000 34 -19.6190 2.00000 35 -19.5673 2.00000 36 -19.5394 2.00000 37 -19.4300 2.00000 38 -19.4168 2.00000 39 -19.3246 2.00000 40 -19.3070 2.00000 41 -19.2752 2.00000 42 -19.2752 2.00000 43 -19.2694 2.00000 44 -19.2640 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----------------------------------------------------------------------------------------------- -.827E-10 -.180E-09 -.929E-11 -.533E-13 0.206E-12 -.597E-12 0.444E-14 -.355E-14 -.355E-14 -.146E-11 0.413E-11 -.291E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40484 0.00000 3.94494 -0.021347 0.000000 -0.003131 5.57089 0.00000 5.43793 0.021347 0.000000 0.003131 2.81005 0.00000 8.78545 0.013393 0.000000 0.020291 16.16568 0.00000 0.59742 -0.013393 0.000000 -0.020291 22.99149 4.95561 7.86941 -0.000742 -0.003159 0.011560 15.91068 4.95561 1.24182 0.000742 -0.003159 -0.011560 5.94746 3.11125 1.37764 0.000742 0.003159 -0.011560 13.02827 3.11125 8.00523 -0.000742 0.003159 0.011560 9.48787 0.00000 4.69143 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.50625 4.03343 4.75934 0.000000 0.000000 0.000000 14.46948 4.03343 4.62353 0.000000 0.000000 0.000000 19.70502 4.01793 2.13356 -0.003961 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6.69406 0.07943 0.007387 0.001809 0.002490 10.43184 6.69406 9.30344 -0.007387 0.001809 -0.002490 21.39114 3.06447 1.26786 0.001558 -0.008891 -0.000394 17.51104 3.06447 7.84337 -0.001558 -0.008891 0.000394 7.54782 5.00238 7.97919 -0.001558 0.008891 0.000394 11.42792 5.00238 1.40368 0.001558 0.008891 -0.000394 22.85729 5.38113 4.81659 -0.037918 -0.009734 -0.032254 16.04488 5.38113 4.29464 0.037918 -0.009734 0.032254 6.08166 2.68573 4.43046 0.037918 0.009734 0.032254 12.89407 2.68573 4.95241 -0.037918 0.009734 -0.032254 3.40695 2.68903 0.10752 0.049682 -0.011880 0.008216 15.56879 2.68903 9.27535 -0.049682 -0.011880 -0.008216 25.53201 5.37783 9.13953 -0.049682 0.011880 -0.008216 13.37017 5.37783 -0.02830 0.049682 0.011880 0.008216 0.91606 0.00000 2.61569 -0.013913 0.000000 -0.048978 18.05967 0.00000 6.76718 0.013913 0.000000 0.048978 9.97784 0.00000 6.68475 0.013754 0.000000 0.001371 8.99789 0.00000 2.69812 -0.013754 0.000000 -0.001371 3.57906 2.72862 6.10655 0.019667 -0.025864 0.007901 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-0.000874 -0.000783 0.001592 13.19153 0.00000 7.67533 -0.042415 0.000000 0.019020 5.78420 0.00000 1.70754 0.042415 0.000000 -0.019020 12.25054 0.00000 8.97149 -0.028812 0.000000 0.008725 6.72520 0.00000 0.41138 0.028812 0.000000 -0.008725 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8239832129 eV energy without entropy= -688.8239832129 energy(sigma->0) = -688.82398321 d Force = 0.3114384E-03[-0.177E-03, 0.800E-03] d Energy = 0.4928814E-03-0.181E-03 d Force = 0.4241066E+00[ 0.424E+00, 0.424E+00] d Ewald =-0.5205939E+00 0.945E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2294207E-02 (-0.1342805E+00) number of electron 560.0000027 magnetization augmentation part 35.1785096 magnetization free energy = -0.676550310695E+03 energy without entropy= -0.676550310695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2246404E-02 (-0.2946280E-02) number of electron 560.0000027 magnetization augmentation part 35.1720707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 0.9361 free energy = -0.676552557099E+03 energy without entropy= -0.676552557099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2368628E-03 (-0.5358950E-04) number of electron 560.0000027 magnetization augmentation part 35.1708924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 1.0366 1.9099 free energy = -0.676552320236E+03 energy without entropy= -0.676552320236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5732282E-04 (-0.4592992E-04) number of electron 560.0000027 magnetization augmentation part 35.1720683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.2103 0.9589 0.9589 free energy = -0.676552262913E+03 energy without entropy= -0.676552262913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6411938E-06 (-0.7078084E-05) number of electron 560.0000027 magnetization augmentation part 35.1720683 magnetization free energy = -0.676552263555E+03 energy without entropy= -0.676552263555E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6825 2 -35.6825 3 -35.4115 4 -35.4115 5 -35.1886 6 -35.1886 7 -35.1886 8 -35.1886 9 -39.2017 10 -40.1040 11 -39.1539 12 -39.1539 13 -39.0703 14 -39.0703 15 -39.0703 16 -39.0703 17 -95.0981 18 -95.0981 19 -95.0981 20 -95.0981 21 -94.9396 22 -94.9396 23 -94.9396 24 -94.9396 25 -93.9805 26 -93.9805 27 -93.9938 28 -93.9938 29 -93.3310 30 -93.3310 31 -93.3310 32 -93.3310 33 -74.4804 34 -74.4804 35 -74.4804 36 -74.4804 37 -74.5259 38 -74.5259 39 -74.5259 40 -74.5259 41 -74.6122 42 -74.6122 43 -74.6122 44 -74.6122 45 -74.7679 46 -74.7679 47 -74.7679 48 -74.7679 49 -74.6726 50 -74.6726 51 -74.6726 52 -74.6726 53 -74.5689 54 -74.5689 55 -74.5689 56 -74.5689 57 -74.6662 58 -74.6662 59 -74.6662 60 -74.6662 61 -74.2323 62 -74.2323 63 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0.631E-12 0.330E-12 0.284E-12 0.249E-13 0.124E-13 0.178E-14 0.138E-10 -.297E-10 -.123E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40677 0.00000 3.94687 -0.021013 -0.000000 -0.003898 5.57331 0.00000 5.43945 0.021013 -0.000000 0.003898 2.81161 0.00000 8.78896 0.014645 -0.000000 0.020300 16.16847 0.00000 0.59736 -0.014645 -0.000000 -0.020300 22.99652 4.95394 7.87286 -0.001325 -0.002516 0.010577 15.91389 4.95394 1.24310 0.001325 -0.002516 -0.010577 5.94872 3.11093 1.37828 0.001325 0.002516 -0.010577 13.03135 3.11093 8.00804 -0.001325 0.002516 0.010577 9.49004 0.00000 4.69316 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.50746 4.03244 4.76075 0.000000 -0.000000 -0.000000 14.47262 4.03244 4.62557 0.000000 -0.000000 -0.000000 19.70861 4.01560 2.13574 0.001026 -0.006009 0.010266 19.20180 4.01560 6.98021 -0.001026 -0.006009 -0.010266 9.23663 4.04927 7.11540 -0.001026 0.006009 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0.027263 0.004609 -0.002738 8.53471 4.30610 0.64909 0.027263 -0.004609 -0.002738 10.44537 4.30610 8.73723 -0.027263 -0.004609 0.002738 20.97195 4.22974 3.78624 0.020408 0.008795 0.025297 17.93845 4.22974 5.32972 -0.020408 0.008795 -0.025297 7.97329 3.83514 5.46490 -0.020408 -0.008795 -0.025297 11.00679 3.83514 3.92142 0.020408 -0.008795 0.025297 20.80350 5.06038 6.06465 0.001859 -0.012128 -0.017468 18.10691 5.06038 3.05131 -0.001859 -0.012128 0.017468 8.14174 3.00449 3.18649 -0.001859 0.012128 0.017468 10.83833 3.00449 6.19983 0.001859 0.012128 -0.017468 20.91676 6.63198 4.17950 0.014032 -0.003806 -0.000041 17.99365 6.63198 4.93646 -0.014032 -0.003806 0.000041 8.02848 1.43289 5.07164 -0.014032 0.003806 0.000041 10.95160 1.43289 4.31468 0.014032 0.003806 -0.000041 20.39997 1.37206 9.17289 -0.010692 -0.007871 -0.004134 18.51044 1.37206 -0.05693 0.010692 -0.007871 0.004134 8.54527 6.69281 0.07825 0.010692 0.007871 0.004134 10.43480 6.69281 9.30807 -0.010692 0.007871 -0.004134 21.39643 3.06455 1.26959 0.000683 -0.007763 0.008002 17.51397 3.06455 7.84637 -0.000683 -0.007763 -0.008002 7.54881 5.00032 7.98155 -0.000683 0.007763 -0.008002 11.43127 5.00032 1.40477 0.000683 0.007763 0.008002 22.86153 5.37935 4.81887 -0.045241 -0.011467 -0.029755 16.04888 5.37935 4.29709 0.045241 -0.011467 0.029755 6.08371 2.68552 4.43227 0.045241 0.011467 0.029755 12.89636 2.68552 4.95405 -0.045241 0.011467 -0.029755 3.40797 2.68813 0.10718 0.026359 -0.006669 0.006896 15.57211 2.68813 9.27914 -0.026359 -0.006669 -0.006896 25.53727 5.37674 9.14396 -0.026359 0.006669 -0.006896 13.37314 5.37674 -0.02800 0.026359 0.006669 0.006896 0.92048 0.00000 2.62368 -0.021177 -0.000000 -0.044554 18.05960 0.00000 6.76264 0.021177 -0.000000 0.044554 9.98048 0.00000 6.68661 0.014934 -0.000000 0.014471 8.99959 0.00000 2.69971 -0.014934 -0.000000 -0.014471 3.58111 2.72716 6.10798 0.025164 -0.005424 0.006136 15.39897 2.72716 3.27834 -0.025164 -0.005424 -0.006136 25.36413 5.33772 3.14316 -0.025164 0.005424 -0.006136 13.54627 5.33772 5.97280 0.025164 0.005424 0.006136 20.44694 5.87271 1.48645 0.003418 0.009378 -0.011224 18.46347 5.87271 7.62951 -0.003418 0.009378 0.011224 8.49830 2.19216 7.76469 -0.003418 -0.009378 0.011224 10.48178 2.19216 1.62163 0.003418 -0.009378 -0.011224 19.63510 2.16409 6.23136 0.014557 -0.002954 -0.009353 19.27530 2.16409 2.88460 -0.014557 -0.002954 0.009353 9.31014 5.90078 3.01978 -0.014557 0.002954 0.009353 9.66994 5.90078 6.36654 0.014557 0.002954 -0.009353 3.63013 3.03173 3.20050 -0.013810 -0.022340 -0.022072 15.34995 3.03173 6.18582 0.013810 -0.022340 0.022072 25.31512 5.03315 6.05064 0.013810 0.022340 0.022072 13.59529 5.03315 3.06531 -0.013810 0.022340 -0.022072 12.24942 0.00000 7.99403 -0.011071 -0.000000 0.019887 6.73066 0.00000 1.39229 0.011071 -0.000000 -0.019887 1.82927 0.00000 2.23281 0.048174 -0.000000 -0.001051 17.15080 0.00000 7.15351 -0.048174 -0.000000 0.001051 1.14337 0.00000 3.59576 0.004879 -0.000000 0.052293 17.83671 0.00000 5.79056 -0.004879 -0.000000 -0.052293 10.89791 0.00000 7.08521 0.004468 -0.000000 -0.004449 8.08216 0.00000 2.30112 -0.004468 -0.000000 0.004449 9.39892 0.00000 7.46612 -0.037296 -0.000000 -0.004690 9.58116 0.00000 1.92021 0.037296 -0.000000 0.004690 4.16853 2.37568 6.84576 0.002575 -0.003377 0.014926 14.81155 2.37568 2.54056 -0.002575 -0.003377 -0.014926 24.77671 5.68919 2.40538 -0.002575 0.003377 -0.014926 14.13369 5.68919 6.71058 0.002575 0.003377 0.014926 2.98069 1.99759 5.83321 0.010713 -0.009049 0.012878 15.99939 1.99759 3.55311 -0.010713 -0.009049 -0.012878 25.96455 6.06729 3.41793 -0.010713 0.009049 -0.012878 12.94586 6.06729 5.69803 0.010713 0.009049 0.012878 21.36484 5.84716 1.11720 -0.005845 -0.008549 -0.009261 17.54557 5.84716 7.99876 0.005845 -0.008549 0.009261 7.58040 2.21772 8.13394 0.005845 0.008549 0.009261 11.39968 2.21772 1.25238 -0.005845 0.008549 -0.009261 20.56688 6.31937 2.35901 0.008919 -0.017621 -0.006437 18.34352 6.31937 6.75695 -0.008919 -0.017621 0.006437 8.37836 1.74551 6.89213 -0.008919 0.017621 0.006437 10.60172 1.74551 2.49419 0.008919 0.017621 -0.006437 20.40485 1.71816 5.82620 0.004128 0.020261 -0.003254 18.50556 1.71816 3.28976 -0.004128 0.020261 0.003254 8.54040 6.34671 3.42494 -0.004128 -0.020261 0.003254 10.43968 6.34671 5.96138 0.004128 -0.020261 -0.003254 19.03329 1.44852 6.54988 0.016635 -0.021857 -0.004390 19.87712 1.44852 2.56608 -0.016635 -0.021857 0.004390 9.91196 6.61636 2.70126 -0.016635 0.021857 0.004390 9.06812 6.61636 6.68506 0.016635 0.021857 -0.004390 3.73530 2.05447 3.09945 0.006183 -0.005608 -0.001581 15.24477 2.05447 6.28687 -0.006183 -0.005608 0.001581 25.20994 6.01041 6.15169 -0.006183 0.005608 0.001581 13.70047 6.01041 2.96427 0.006183 0.005608 -0.001581 22.71992 3.23580 2.44307 0.003114 0.003948 0.003738 16.19049 3.23580 6.67289 -0.003114 0.003948 -0.003738 6.22532 4.82907 6.80807 -0.003114 -0.003948 -0.003738 12.75476 4.82907 2.57825 0.003114 -0.003948 0.003738 13.19271 0.00000 7.67872 -0.049869 -0.000000 0.021620 5.78737 0.00000 1.70760 0.049869 -0.000000 -0.021620 12.25156 0.00000 8.97510 -0.027618 -0.000000 0.008095 6.72852 0.00000 0.41122 0.027618 -0.000000 -0.008095 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8261312642 eV energy without entropy= -688.8261312642 energy(sigma->0) = -688.82613126 d Force = 0.1933312E-02[ 0.173E-02, 0.214E-02] d Energy = 0.2148051E-02-0.215E-03 d Force = 0.7201066E+00[ 0.722E+00, 0.718E+00] d Ewald =-0.1557073E-01 0.736E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002148 1 .order -0.002129 -0.002380 -0.001878 (g-gl).g = 0.648E-02 g.g = 0.646E-02 gl.gl = 0.891E-02 g(Force) = 0.630E-02 g(Stress)= 0.165E-03 ortho =-0.417E-04 gamma = 0.72720 trial = 0.37001 opt step = 1.48005 (harmonic = 1.75295) maximal distance =0.02966308 next E = -688.829621 (d E = -0.00564) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7356226E-02 (-0.1208301E+01) number of electron 560.0000021 magnetization augmentation part 35.1917935 magnetization free energy = -0.676544906688E+03 energy without entropy= -0.676544906688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1956279E-01 (-0.2563381E-01) number of electron 560.0000021 magnetization augmentation part 35.1731802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9433 0.9433 free energy = -0.676564469477E+03 energy without entropy= -0.676564469477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2120872E-02 (-0.4712007E-03) number of electron 560.0000021 magnetization augmentation part 35.1684459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 1.0471 1.9125 free energy = -0.676562348606E+03 energy without entropy= -0.676562348606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5476052E-03 (-0.3860285E-03) number of electron 560.0000021 magnetization augmentation part 35.1716881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 2.2264 0.9614 0.9614 free energy = -0.676561801000E+03 energy without entropy= -0.676561801000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2501105E-04 (-0.6065985E-04) number of electron 560.0000021 magnetization augmentation part 35.1723532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.3653 1.0912 1.0912 0.8171 free energy = -0.676561826011E+03 energy without entropy= -0.676561826011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5589718E-05 (-0.1220469E-04) number of electron 560.0000021 magnetization augmentation part 35.1719760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 2.3705 1.1683 1.1683 0.9182 0.9182 free energy = -0.676561820422E+03 energy without entropy= -0.676561820422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.7063223E-05 (-0.1517833E-05) number of electron 560.0000021 magnetization augmentation part 35.1719760 magnetization free energy = -0.676561813359E+03 energy without entropy= -0.676561813359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6745 2 -35.6745 3 -35.4115 4 -35.4115 5 -35.1939 6 -35.1939 7 -35.1939 8 -35.1939 9 -39.1904 10 -40.1223 11 -39.1570 12 -39.1570 13 -39.0814 14 -39.0814 15 -39.0814 16 -39.0814 17 -95.0995 18 -95.0995 19 -95.0995 20 -95.0995 21 -94.9474 22 -94.9474 23 -94.9474 24 -94.9474 25 -93.9839 26 -93.9839 27 -94.0090 28 -94.0090 29 -93.3284 30 -93.3284 31 -93.3284 32 -93.3284 33 -74.4812 34 -74.4812 35 -74.4812 36 -74.4812 37 -74.5387 38 -74.5387 39 -74.5387 40 -74.5387 41 -74.6149 42 -74.6149 43 -74.6149 44 -74.6149 45 -74.7621 46 -74.7621 47 -74.7621 48 -74.7621 49 -74.6838 50 -74.6838 51 -74.6838 52 -74.6838 53 -74.5787 54 -74.5787 55 -74.5787 56 -74.5787 57 -74.6595 58 -74.6595 59 -74.6595 60 -74.6595 61 -74.2369 62 -74.2369 63 -74.2369 64 -74.2369 65 -75.6285 66 -75.6285 67 -74.9466 68 -74.9466 69 -75.3172 70 -75.3172 71 -75.3172 72 -75.3172 73 -74.9095 74 -74.9095 75 -74.9095 76 -74.9095 77 -74.9648 78 -74.9648 79 -74.9648 80 -74.9648 81 -75.1304 82 -75.1304 83 -75.1304 84 -75.1304 85 -75.0766 86 -75.0766 87 -39.0477 88 -39.0477 89 -38.9281 90 -38.9281 91 -38.0671 92 -38.0671 93 -39.0015 94 -39.0015 95 -38.4054 96 -38.4055 97 -38.4054 98 -38.4055 99 -39.0112 100 -39.0112 101 -39.0112 102 -39.0112 103 -38.3124 104 -38.3125 105 -38.3124 106 -38.3125 107 -38.5631 108 -38.5631 109 -38.5631 110 -38.5631 111 -38.7811 112 -38.7810 113 -38.7811 114 -38.7810 115 -38.4638 116 -38.4638 117 -38.4638 118 -38.4638 119 -38.7157 120 -38.7157 121 -38.7157 122 -38.7157 123 -38.3390 124 -38.3391 125 -38.3390 126 -38.3391 127 -38.5323 128 -38.5323 129 -38.7628 130 -38.7628 E-fermi : -0.2352 XC(G=0): -8.4575 alpha+bet : -7.5962 Fermi energy: -0.2352389198 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3894 2.00000 2 -28.3894 2.00000 3 -28.1374 2.00000 4 -28.1373 2.00000 5 -27.9182 2.00000 6 -27.9182 2.00000 7 -27.9109 2.00000 8 -27.9108 2.00000 9 -23.4913 2.00000 10 -23.4828 2.00000 11 -23.4323 2.00000 12 -23.4297 2.00000 13 -23.3396 2.00000 14 -23.3304 2.00000 15 -23.2822 2.00000 16 -23.2751 2.00000 17 -20.3849 2.00000 18 -20.3748 2.00000 19 -20.0085 2.00000 20 -20.0034 2.00000 21 -19.9580 2.00000 22 -19.9444 2.00000 23 -19.9249 2.00000 24 -19.9229 2.00000 25 -19.8196 2.00000 26 -19.8153 2.00000 27 -19.7810 2.00000 28 -19.7703 2.00000 29 -19.7009 2.00000 30 -19.6981 2.00000 31 -19.6936 2.00000 32 -19.6860 2.00000 33 -19.6636 2.00000 34 -19.6432 2.00000 35 -19.5897 2.00000 36 -19.5630 2.00000 37 -19.4240 2.00000 38 -19.4046 2.00000 39 -19.3223 2.00000 40 -19.3104 2.00000 41 -19.2908 2.00000 42 -19.2862 2.00000 43 -19.2846 2.00000 44 -19.2594 2.00000 45 -19.2553 2.00000 46 -19.2496 2.00000 47 -19.2449 2.00000 48 -19.1889 2.00000 49 -19.1723 2.00000 50 -19.1704 2.00000 51 -19.1531 2.00000 52 -19.1447 2.00000 53 -19.1255 2.00000 54 -19.0948 2.00000 55 -19.0946 2.00000 56 -19.0902 2.00000 57 -19.0694 2.00000 58 -19.0680 2.00000 59 -19.0168 2.00000 60 -18.9959 2.00000 61 -18.9623 2.00000 62 -18.9452 2.00000 63 -13.6444 2.00000 64 -13.6410 2.00000 65 -13.5569 2.00000 66 -13.5557 2.00000 67 -13.0525 2.00000 68 -13.0479 2.00000 69 -12.9237 2.00000 70 -12.9193 2.00000 71 -11.9179 2.00000 72 -11.9176 2.00000 73 -11.8722 2.00000 74 -11.8709 2.00000 75 -11.8566 2.00000 76 -11.8563 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2.00000 127 -7.1060 2.00000 128 -7.0731 2.00000 129 -6.9594 2.00000 130 -6.9497 2.00000 131 -6.8008 2.00000 132 -6.7756 2.00000 133 -6.7567 2.00000 134 -6.7146 2.00000 135 -6.6901 2.00000 136 -6.6608 2.00000 137 -6.5936 2.00000 138 -6.5342 2.00000 139 -6.5170 2.00000 140 -6.4576 2.00000 141 -6.4145 2.00000 142 -6.3799 2.00000 143 -6.2902 2.00000 144 -6.2882 2.00000 145 -6.1785 2.00000 146 -6.1463 2.00000 147 -5.9885 2.00000 148 -5.9457 2.00000 149 -5.5460 2.00000 150 -5.4855 2.00000 151 -5.4629 2.00000 152 -5.4171 2.00000 153 -5.3815 2.00000 154 -5.3681 2.00000 155 -5.1504 2.00000 156 -5.0670 2.00000 157 -5.0620 2.00000 158 -4.8848 2.00000 159 -4.8530 2.00000 160 -4.8426 2.00000 161 -4.6690 2.00000 162 -4.6322 2.00000 163 -4.4886 2.00000 164 -4.4832 2.00000 165 -4.4522 2.00000 166 -4.3747 2.00000 167 -4.3139 2.00000 168 -4.3035 2.00000 169 -3.9211 2.00000 170 -3.8241 2.00000 171 -3.7227 2.00000 172 -3.7195 2.00000 173 -3.7160 2.00000 174 -3.6251 2.00000 175 -3.5991 2.00000 176 -3.5855 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6.19433 0.036117 0.021154 0.022550 25.32948 5.02940 6.06106 0.036117 -0.021154 0.022550 13.60562 5.02940 3.06907 -0.036117 -0.021154 -0.022550 12.25257 0.00000 8.00480 0.025875 0.000000 0.014497 6.74055 0.00000 1.39187 -0.025875 0.000000 -0.014497 1.83749 0.00000 2.24681 0.064076 0.000000 -0.012466 17.15563 0.00000 7.14987 -0.064076 0.000000 0.012466 1.16703 0.00000 3.61790 -0.002110 0.000000 0.046716 17.82609 0.00000 5.77878 0.002110 0.000000 -0.046716 10.90581 0.00000 7.09299 -0.022927 0.000000 -0.021642 8.08731 0.00000 2.30369 0.022927 0.000000 0.021642 9.40652 0.00000 7.47224 -0.025039 0.000000 -0.030748 9.58660 0.00000 1.92444 0.025039 0.000000 0.030748 4.17263 2.37316 6.85188 0.013065 -0.015368 0.023671 14.82049 2.37316 2.54479 -0.013065 -0.015368 -0.023671 24.79148 5.68576 2.41152 -0.013065 0.015368 -0.023671 14.14362 5.68576 6.71861 0.013065 0.015368 0.023671 2.98355 1.99664 5.84012 -0.014106 -0.052731 0.003525 16.00957 1.99664 3.55656 0.014106 -0.052731 -0.003525 25.98056 6.06228 3.42329 0.014106 0.052731 -0.003525 12.95454 6.06228 5.70685 -0.014106 0.052731 0.003525 21.37695 5.84207 1.12302 -0.007360 -0.010435 -0.007429 17.55815 5.84207 8.00712 0.007360 -0.010435 0.007429 7.58716 2.21684 8.14039 0.007360 0.010435 0.007429 11.40596 2.21684 1.25629 -0.007360 0.010435 -0.007429 20.57940 6.31313 2.36549 0.009489 -0.010932 -0.003266 18.35569 6.31313 6.76465 -0.009489 -0.010932 0.003266 8.38470 1.74579 6.89792 -0.009489 0.010932 0.003266 10.60841 1.74579 2.49876 0.009489 0.010932 -0.003266 20.41486 1.71332 5.83673 0.063729 -0.015948 -0.030553 18.52024 1.71332 3.29341 -0.063729 -0.015948 0.030553 8.54924 6.34560 3.42668 -0.063729 0.015948 0.030553 10.44387 6.34560 5.97000 0.063729 0.015948 -0.030553 19.03722 1.44178 6.54690 0.001733 -0.042089 0.001020 19.89788 1.44178 2.58323 -0.001733 -0.042089 -0.001020 9.92688 6.61714 2.71651 -0.001733 0.042089 -0.001020 9.06623 6.61714 6.68017 0.001733 0.042089 0.001020 3.73915 2.05324 3.10182 0.019921 -0.053725 -0.001398 15.25396 2.05324 6.29485 -0.019921 -0.053725 0.001398 25.22496 6.00567 6.16158 -0.019921 0.053725 0.001398 13.71014 6.00567 2.96855 0.019921 0.053725 -0.001398 22.73549 3.23235 2.44857 0.015050 0.013431 0.009990 16.19961 3.23235 6.68157 -0.015050 0.013431 -0.009990 6.22862 4.82657 6.81484 -0.015050 -0.013431 -0.009990 12.76450 4.82657 2.58184 0.015050 -0.013431 0.009990 13.19622 0.00000 7.68888 -0.072965 0.000000 0.029734 5.79689 0.00000 1.70780 0.072965 0.000000 -0.029734 12.25463 0.00000 8.98595 -0.024221 0.000000 0.005016 6.73849 0.00000 0.41073 0.024221 0.000000 -0.005016 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8293850844 eV energy without entropy= -688.8293850844 energy(sigma->0) = -688.82938508 d Force = 0.3302793E-02[ 0.142E-02, 0.518E-02] d Energy = 0.3253820E-02 0.490E-04 d Force = 0.2182989E+01[ 0.220E+01, 0.216E+01] d Ewald =-0.2222379E-01 0.221E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2195054E-02 (-0.5761091E-01) number of electron 560.0000021 magnetization augmentation part 35.1758746 magnetization free energy = -0.676564015476E+03 energy without entropy= -0.676564015476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1004128E-02 (-0.1265313E-02) number of electron 560.0000021 magnetization augmentation part 35.1720295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 0.9208 free energy = -0.676565019604E+03 energy without entropy= -0.676565019604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1025152E-03 (-0.2401275E-04) number of electron 560.0000021 magnetization augmentation part 35.1716425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.0329 1.8405 free energy = -0.676564917089E+03 energy without entropy= -0.676564917089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2531604E-04 (-0.1961806E-04) number of electron 560.0000021 magnetization augmentation part 35.1725418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 2.2012 0.9471 0.9471 free energy = -0.676564891773E+03 energy without entropy= -0.676564891773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5109177E-07 (-0.2928322E-05) number of electron 560.0000021 magnetization augmentation part 35.1725418 magnetization free energy = -0.676564891722E+03 energy without entropy= -0.676564891722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6739 2 -35.6739 3 -35.4110 4 -35.4110 5 -35.1964 6 -35.1964 7 -35.1964 8 -35.1964 9 -39.1920 10 -40.1198 11 -39.1580 12 -39.1580 13 -39.0822 14 -39.0822 15 -39.0822 16 -39.0822 17 -95.0985 18 -95.0986 19 -95.0985 20 -95.0986 21 -94.9476 22 -94.9476 23 -94.9476 24 -94.9476 25 -93.9857 26 -93.9857 27 -94.0144 28 -94.0144 29 -93.3282 30 -93.3282 31 -93.3282 32 -93.3282 33 -74.4843 34 -74.4843 35 -74.4843 36 -74.4843 37 -74.5328 38 -74.5328 39 -74.5328 40 -74.5328 41 -74.6153 42 -74.6153 43 -74.6153 44 -74.6153 45 -74.7646 46 -74.7646 47 -74.7646 48 -74.7646 49 -74.6795 50 -74.6795 51 -74.6795 52 -74.6795 53 -74.5763 54 -74.5763 55 -74.5763 56 -74.5763 57 -74.6606 58 -74.6606 59 -74.6606 60 -74.6606 61 -74.2413 62 -74.2413 63 -74.2413 64 -74.2413 65 -75.6269 66 -75.6269 67 -74.9463 68 -74.9463 69 -75.3171 70 -75.3171 71 -75.3171 72 -75.3171 73 -74.9096 74 -74.9096 75 -74.9096 76 -74.9096 77 -74.9662 78 -74.9662 79 -74.9662 80 -74.9662 81 -75.1300 82 -75.1300 83 -75.1300 84 -75.1300 85 -75.0790 86 -75.0790 87 -39.0433 88 -39.0433 89 -38.9194 90 -38.9194 91 -38.0686 92 -38.0686 93 -39.0014 94 -39.0014 95 -38.4048 96 -38.4049 97 -38.4048 98 -38.4049 99 -39.0078 100 -39.0078 101 -39.0078 102 -39.0078 103 -38.3131 104 -38.3132 105 -38.3131 106 -38.3132 107 -38.5640 108 -38.5640 109 -38.5640 110 -38.5640 111 -38.7809 112 -38.7809 113 -38.7809 114 -38.7809 115 -38.4610 116 -38.4610 117 -38.4610 118 -38.4610 119 -38.7139 120 -38.7139 121 -38.7139 122 -38.7139 123 -38.3406 124 -38.3406 125 -38.3406 126 -38.3406 127 -38.5394 128 -38.5394 129 -38.7648 130 -38.7648 E-fermi : -0.2357 XC(G=0): -8.4570 alpha+bet : -7.5954 Fermi energy: -0.2357265902 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3888 2.00000 2 -28.3888 2.00000 3 -28.1370 2.00000 4 -28.1369 2.00000 5 -27.9206 2.00000 6 -27.9206 2.00000 7 -27.9133 2.00000 8 -27.9132 2.00000 9 -23.4923 2.00000 10 -23.4837 2.00000 11 -23.4333 2.00000 12 -23.4307 2.00000 13 -23.3392 2.00000 14 -23.3301 2.00000 15 -23.2819 2.00000 16 -23.2749 2.00000 17 -20.3806 2.00000 18 -20.3705 2.00000 19 -20.0075 2.00000 20 -20.0023 2.00000 21 -19.9595 2.00000 22 -19.9460 2.00000 23 -19.9234 2.00000 24 -19.9213 2.00000 25 -19.8194 2.00000 26 -19.8151 2.00000 27 -19.7804 2.00000 28 -19.7697 2.00000 29 -19.7024 2.00000 30 -19.6981 2.00000 31 -19.6932 2.00000 32 -19.6877 2.00000 33 -19.6638 2.00000 34 -19.6430 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2.00000 135 -6.6900 2.00000 136 -6.6604 2.00000 137 -6.5933 2.00000 138 -6.5344 2.00000 139 -6.5172 2.00000 140 -6.4579 2.00000 141 -6.4142 2.00000 142 -6.3792 2.00000 143 -6.2901 2.00000 144 -6.2880 2.00000 145 -6.1785 2.00000 146 -6.1462 2.00000 147 -5.9895 2.00000 148 -5.9466 2.00000 149 -5.5462 2.00000 150 -5.4860 2.00000 151 -5.4650 2.00000 152 -5.4190 2.00000 153 -5.3811 2.00000 154 -5.3679 2.00000 155 -5.1510 2.00000 156 -5.0688 2.00000 157 -5.0629 2.00000 158 -4.8844 2.00000 159 -4.8546 2.00000 160 -4.8458 2.00000 161 -4.6690 2.00000 162 -4.6330 2.00000 163 -4.4879 2.00000 164 -4.4822 2.00000 165 -4.4507 2.00000 166 -4.3744 2.00000 167 -4.3135 2.00000 168 -4.3026 2.00000 169 -3.9213 2.00000 170 -3.8235 2.00000 171 -3.7229 2.00000 172 -3.7189 2.00000 173 -3.7147 2.00000 174 -3.6246 2.00000 175 -3.5977 2.00000 176 -3.5861 2.00000 177 -3.5801 2.00000 178 -3.5739 2.00000 179 -3.5601 2.00000 180 -3.5594 2.00000 181 -3.5312 2.00000 182 -3.4778 2.00000 183 -3.4017 2.00000 184 -3.3958 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2.00000 235 -1.7106 2.00000 236 -1.7012 2.00000 237 -1.6686 2.00000 238 -1.6622 2.00000 239 -1.5491 2.00000 240 -1.5050 2.00000 241 -1.4656 2.00000 242 -1.4477 2.00000 243 -1.4100 2.00000 244 -1.4076 2.00000 245 -1.3580 2.00000 246 -1.3367 2.00000 247 -1.3117 2.00000 248 -1.3020 2.00000 249 -1.3000 2.00000 250 -1.2879 2.00000 251 -1.2397 2.00000 252 -1.2226 2.00000 253 -1.2179 2.00000 254 -1.2157 2.00000 255 -1.1942 2.00000 256 -1.1658 2.00000 257 -1.1229 2.00000 258 -1.1199 2.00000 259 -1.1078 2.00000 260 -1.0937 2.00000 261 -1.0716 2.00000 262 -1.0621 2.00000 263 -1.0558 2.00000 264 -1.0442 2.00000 265 -1.0023 2.00000 266 -0.9789 2.00000 267 -0.9604 2.00000 268 -0.9522 2.00000 269 -0.9418 2.00000 270 -0.9311 2.00000 271 -0.9117 2.00000 272 -0.9005 2.00000 273 -0.8656 2.00000 274 -0.8560 2.00000 275 -0.7816 2.00000 276 -0.7722 2.00000 277 -0.7659 2.00000 278 -0.7414 2.00000 279 -0.5765 2.00000 280 -0.5561 2.00000 281 4.3269 0.00000 282 5.4938 0.00000 283 5.5109 0.00000 284 6.0711 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1.12436 -0.005239 -0.010998 -0.007852 17.56057 5.84093 8.00906 0.005239 -0.010998 0.007852 7.58854 2.21672 8.14187 0.005239 0.010998 0.007852 11.40704 2.21672 1.25716 -0.005239 0.010998 -0.007852 20.58173 6.31173 2.36699 0.009595 -0.010574 -0.003727 18.35792 6.31173 6.76643 -0.009595 -0.010574 0.003727 8.38588 1.74592 6.89923 -0.009595 0.010574 0.003727 10.60969 1.74592 2.49979 0.009595 0.010574 -0.003727 20.41693 1.71218 5.83898 0.055422 -0.010249 -0.025167 18.52272 1.71218 3.29445 -0.055422 -0.010249 0.025167 8.55068 6.34547 3.42725 -0.055422 0.010249 0.025167 10.44489 6.34547 5.97178 0.055422 0.010249 -0.025167 19.03766 1.44008 6.54631 0.003394 -0.038018 0.000529 19.90198 1.44008 2.58711 -0.003394 -0.038018 -0.000529 9.92995 6.61756 2.71991 -0.003394 0.038018 -0.000529 9.06563 6.61756 6.67912 0.003394 0.038018 0.000529 3.74003 2.05271 3.10235 0.019564 -0.047408 -0.000498 15.25555 2.05271 6.29668 -0.019564 -0.047408 0.000498 25.22758 6.00493 6.16388 -0.019564 0.047408 0.000498 13.71206 6.00493 2.96955 0.019564 0.047408 -0.000498 22.73846 3.23168 2.44993 0.005230 0.017193 0.004906 16.20118 3.23168 6.68349 -0.005230 0.017193 -0.004906 6.22915 4.82597 6.81630 -0.005230 -0.017193 -0.004906 12.76643 4.82597 2.58273 0.005230 -0.017193 0.004906 13.19634 0.00000 7.69132 -0.059600 -0.000000 0.026686 5.79924 0.00000 1.70771 0.059600 -0.000000 -0.026686 12.25492 0.00000 8.98841 -0.022377 -0.000000 0.006721 6.74066 0.00000 0.41062 0.022377 -0.000000 -0.006721 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8310364829 eV energy without entropy= -688.8310364829 energy(sigma->0) = -688.83103648 d Force = 0.1737523E-02[ 0.154E-02, 0.194E-02] d Energy = 0.1651398E-02 0.861E-04 d Force = 0.7866218E-03[ 0.149E-02, 0.810E-04] d Ewald =-0.3841373E+00 0.385E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001651 1 .order -0.001658 -0.001851 -0.001465 (g-gl).g = 0.150E-01 g.g = 0.155E-01 gl.gl = 0.646E-02 g(Force) = 0.154E-01 g(Stress)= 0.166E-03 ortho = 0.850E-03 gamma = 2.32679 trial = 0.10562 opt step = 0.42247 (harmonic = 0.50625) maximal distance =0.01965827 next E = -688.833821 (d E = -0.00444) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7094610E-03 (-0.5178947E+00) number of electron 560.0000018 magnetization augmentation part 35.1830177 magnetization free energy = -0.676564182312E+03 energy without entropy= -0.676564182312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.8819362E-02 (-0.1113234E-01) number of electron 560.0000018 magnetization augmentation part 35.1715456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 0.9289 free energy = -0.676573001674E+03 energy without entropy= -0.676573001674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9074353E-03 (-0.2099154E-03) number of electron 560.0000018 magnetization augmentation part 35.1699617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 1.0350 1.8580 free energy = -0.676572094239E+03 energy without entropy= -0.676572094239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2274225E-03 (-0.1675823E-03) number of electron 560.0000018 magnetization augmentation part 35.1725287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.2146 0.9508 0.9508 free energy = -0.676571866816E+03 energy without entropy= -0.676571866816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6943759E-05 (-0.2525052E-04) number of electron 560.0000018 magnetization augmentation part 35.1724404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.3576 1.0661 1.0661 0.8099 free energy = -0.676571873760E+03 energy without entropy= -0.676571873760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7599156E-06 (-0.5630665E-05) number of electron 560.0000018 magnetization augmentation part 35.1724404 magnetization free energy = -0.676571873000E+03 energy without entropy= -0.676571873000E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6753 2 -35.6753 3 -35.4092 4 -35.4092 5 -35.2045 6 -35.2045 7 -35.2045 8 -35.2045 9 -39.2008 10 -40.1080 11 -39.1620 12 -39.1620 13 -39.0831 14 -39.0831 15 -39.0831 16 -39.0831 17 -95.0974 18 -95.0974 19 -95.0974 20 -95.0974 21 -94.9468 22 -94.9468 23 -94.9468 24 -94.9468 25 -93.9908 26 -93.9908 27 -94.0287 28 -94.0287 29 -93.3299 30 -93.3299 31 -93.3299 32 -93.3299 33 -74.4920 34 -74.4920 35 -74.4920 36 -74.4920 37 -74.5160 38 -74.5160 39 -74.5160 40 -74.5160 41 -74.6178 42 -74.6178 43 -74.6178 44 -74.6178 45 -74.7732 46 -74.7732 47 -74.7732 48 -74.7732 49 -74.6627 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0.00000 294 6.8372 0.00000 295 6.9004 0.00000 296 6.9593 0.00000 297 7.1238 0.00000 298 7.1272 0.00000 299 7.1504 0.00000 300 7.2622 0.00000 301 7.3365 0.00000 302 7.3672 0.00000 303 7.4387 0.00000 304 7.4451 0.00000 305 7.4806 0.00000 306 7.4834 0.00000 307 7.5503 0.00000 308 7.5706 0.00000 309 7.6296 0.00000 310 7.6983 0.00000 311 7.7073 0.00000 312 7.7557 0.00000 313 7.7989 0.00000 314 7.8841 0.00000 315 7.8917 0.00000 316 7.9137 0.00000 317 7.9243 0.00000 318 7.9587 0.00000 319 7.9991 0.00000 320 8.0154 0.00000 321 8.0305 0.00000 322 8.0779 0.00000 323 8.0985 0.00000 324 8.1242 0.00000 325 8.1550 0.00000 326 8.1705 0.00000 327 8.2279 0.00000 328 8.2371 0.00000 329 8.2563 0.00000 330 8.3189 0.00000 331 8.3396 0.00000 332 8.3620 0.00000 333 8.3961 0.00000 334 8.4025 0.00000 335 8.4664 0.00000 336 8.4800 0.00000 337 8.5174 0.00000 338 8.5342 0.00000 339 8.5518 0.00000 340 8.5618 0.00000 341 8.5729 0.00000 342 8.5845 0.00000 343 8.6325 0.00000 344 8.6454 0.00000 345 8.7503 0.00000 346 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7047629E-03 (-0.3783979E-01) number of electron 560.0000017 magnetization augmentation part 35.1749852 magnetization free energy = -0.676572578523E+03 energy without entropy= -0.676572578523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6682177E-03 (-0.8385397E-03) number of electron 560.0000017 magnetization augmentation part 35.1718915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 0.9312 free energy = -0.676573246741E+03 energy without entropy= -0.676573246741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6572204E-04 (-0.1595131E-04) number of electron 560.0000017 magnetization augmentation part 35.1715921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 1.0292 1.8488 free energy = -0.676573181019E+03 energy without entropy= -0.676573181019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1515130E-04 (-0.1246546E-04) number of electron 560.0000017 magnetization augmentation part 35.1723429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.2243 0.9486 0.9486 free energy = -0.676573165867E+03 energy without entropy= -0.676573165867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2715606E-06 (-0.1836687E-05) number of electron 560.0000017 magnetization augmentation part 35.1723429 magnetization free energy = -0.676573165596E+03 energy without entropy= -0.676573165596E+03 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0.327E-12 -.288E-12 0.743E-12 -.369E-12 0.302E-13 0.799E-14 0.000E+00 0.101E-11 0.249E-11 -.683E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41669 0.00000 3.95892 -0.014066 0.000000 -0.011166 5.58826 0.00000 5.44907 0.014066 0.000000 0.011166 2.82153 0.00000 8.81123 0.014175 0.000000 0.022827 16.18342 0.00000 0.59677 -0.014175 0.000000 -0.022827 23.02502 4.94371 7.89479 -0.002714 0.001512 0.003191 15.93195 4.94371 1.25116 0.002714 0.001512 -0.003191 5.95594 3.10909 1.38218 0.002714 -0.001512 -0.003191 13.04901 3.10909 8.02581 -0.002714 -0.001512 0.003191 9.50248 0.00000 4.70400 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51447 4.02640 4.76951 -0.000000 0.000000 -0.000000 14.49048 4.02640 4.63849 -0.000000 0.000000 -0.000000 19.72891 4.00164 2.14970 0.040534 0.028594 -0.000867 19.22807 4.00164 6.99625 -0.040534 0.028594 0.000867 9.25206 4.05115 7.12727 -0.040534 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0.007869 0.000000 -0.014795 12.25604 0.00000 8.99777 -0.015602 0.000000 0.011730 6.74891 0.00000 0.41022 0.015602 0.000000 -0.011730 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8338772023 eV energy without entropy= -688.8338772023 energy(sigma->0) = -688.83387720 d Force = 0.1678606E-03[ 0.368E-04, 0.299E-03] d Energy = 0.1377084E-03 0.302E-04 d Force = 0.5191676E-02[ 0.567E-02, 0.472E-02] d Ewald =-0.3059945E+00 0.311E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1113185E-02 (-0.1179626E+00) number of electron 560.0000017 magnetization augmentation part 35.1756656 magnetization free energy = -0.676574279052E+03 energy without entropy= -0.676574279052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2195187E-02 (-0.2639413E-02) number of electron 560.0000017 magnetization augmentation part 35.1714251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 0.8669 free energy = -0.676576474239E+03 energy without entropy= -0.676576474239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1958235E-03 (-0.4029388E-04) number of electron 560.0000017 magnetization augmentation part 35.1715504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 1.0196 1.9933 free energy = -0.676576278416E+03 energy without entropy= -0.676576278416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4998373E-04 (-0.4915885E-04) number of electron 560.0000017 magnetization augmentation part 35.1729333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 2.2010 0.9358 0.9358 free energy = -0.676576228432E+03 energy without entropy= -0.676576228432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2131928E-06 (-0.7806006E-05) number of electron 560.0000017 magnetization augmentation part 35.1729333 magnetization free energy = -0.676576228645E+03 energy without entropy= -0.676576228645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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0.002 0.003 0.000 0.002 -0.003 0.000 -0.006 0.021 0.000 0.005 -0.015 0.000 0.000 -0.001 0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.25917 E6 (eV) : -5.7186 E8 (eV) : -6.5406 % E8 : 53.35 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1112.72152 1112.72152 1112.72152 Ewald -5087.29885 -7929.15087 -7526.99603 0.00000 -0.00000 383.95275 Hartree 5958.97493 4066.37055 4346.52877 -0.00000 -0.00001 339.29193 E(xc) -2506.90448 -2512.02181 -2510.31245 0.00015 0.00002 0.84074 Local -9068.57773 -4544.48436 -5142.62436 0.00117 0.00001 -729.60049 n-local -685.96250 -694.44689 -690.94132 0.00233 -0.00025 -2.62981 augment 155.52186 168.18796 162.74083 -0.00045 -0.00010 1.58082 Kinetic 10130.74950 10342.49281 10257.50449 0.06606 0.00352 7.07476 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.46078 -9.69544 -8.99630 0.00000 -0.00000 -0.31126 ------------------------------------------------------------------------------------- Total -0.23653 -0.02653 -0.37485 0.00000 0.00000 0.19944 in kB -0.24420 -0.02739 -0.38701 0.00000 0.00000 0.20591 external pressure = -0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1551.81 direct lattice vectors reciprocal lattice vectors 19.954729156 0.000000000 -0.260485326 0.050177530 -0.062104483 0.004910152 9.977364578 8.050948549 -0.130242663 0.000000000 0.124208967 0.000000000 -0.946425807 0.000000000 9.671657030 0.001351424 0.000000000 0.103527143 length of vectors 19.956429247 12.821175438 9.717853236 0.079992881 0.124208967 0.103535963 FORCES acting on ions electron-ion (+dipol) 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----------------------------------------------------------------------------------- 13.41770 0.00000 3.96066 -0.013171 0.000000 -0.011870 5.59060 0.00000 5.45051 0.013171 0.000000 0.011870 2.82326 0.00000 8.81452 0.015333 0.000000 0.023177 16.18504 0.00000 0.59665 -0.015333 0.000000 -0.023177 23.02875 4.94217 7.89818 -0.002810 0.001427 0.002042 15.93428 4.94217 1.25251 0.002810 0.001427 -0.002042 5.95692 3.10878 1.38275 0.002810 -0.001427 -0.002042 13.05139 3.10878 8.02842 -0.002810 -0.001427 0.002042 9.50415 0.00000 4.70559 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.51547 4.02547 4.77071 0.000000 0.000000 0.000000 14.49283 4.02547 4.64046 0.000000 0.000000 0.000000 19.73187 3.99987 2.15200 0.039917 0.030109 -0.004541 19.23116 3.99987 6.99869 -0.039917 0.030109 0.004541 9.25380 4.05108 7.12893 -0.039917 -0.030109 0.004541 9.75450 4.05108 2.28224 0.039917 -0.030109 -0.004541 21.39768 5.28567 4.73572 -0.015146 -0.055036 -0.029142 17.56536 5.28567 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8354028723 eV energy without entropy= -688.8354028723 energy(sigma->0) = -688.83540287 d Force = 0.1556566E-02[ 0.136E-02, 0.175E-02] d Energy = 0.1525670E-02 0.309E-04 d Force =-0.3359814E+00[-0.335E+00,-0.337E+00] d Ewald =-0.4690303E+00 0.133E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001526 1 .order -0.001513 -0.001720 -0.001305 (g-gl).g = 0.121E-01 g.g = 0.919E-02 gl.gl = 0.155E-01 g(Force) = 0.906E-02 g(Stress)= 0.129E-03 ortho = 0.719E-04 gamma = 0.77851 trial = 0.18611 opt step = 0.74444 (harmonic = 0.77048) maximal distance =0.02715709 next E = -688.837439 (d E = -0.00356) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1056751E-01 (-0.1062180E+01) number of electron 560.0000019 magnetization augmentation part 35.1832455 magnetization free energy = -0.676565660925E+03 energy without entropy= -0.676565660925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1936719E-01 (-0.2322675E-01) number of electron 560.0000019 magnetization augmentation part 35.1710180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8694 0.8694 free energy = -0.676585028113E+03 energy without entropy= -0.676585028113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1716565E-02 (-0.3517773E-03) number of electron 560.0000019 magnetization augmentation part 35.1705642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 1.0259 1.9942 free energy = -0.676583311548E+03 energy without entropy= -0.676583311548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4832912E-03 (-0.4125433E-03) number of electron 560.0000019 magnetization augmentation part 35.1741872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 2.2145 0.9391 0.9391 free energy = -0.676582828257E+03 energy without entropy= -0.676582828257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1842078E-04 (-0.6748529E-04) number of electron 560.0000019 magnetization augmentation part 35.1735688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 2.4186 1.0856 1.0856 0.8193 free energy = -0.676582846677E+03 energy without entropy= -0.676582846677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6672810E-05 (-0.1257716E-04) number of electron 560.0000019 magnetization augmentation part 35.1731058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 2.4139 0.9155 0.9155 1.1518 1.1518 free energy = -0.676582840005E+03 energy without entropy= -0.676582840005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.6533497E-05 (-0.1361653E-05) number of electron 560.0000019 magnetization augmentation part 35.1731058 magnetization free energy = -0.676582833471E+03 energy without entropy= -0.676582833471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6680 2 -35.6680 3 -35.4066 4 -35.4066 5 -35.2070 6 -35.2070 7 -35.2070 8 -35.2070 9 -39.2008 10 -40.1313 11 -39.1539 12 -39.1539 13 -39.0919 14 -39.0919 15 -39.0919 16 -39.0919 17 -95.0928 18 -95.0928 19 -95.0928 20 -95.0928 21 -94.9484 22 -94.9483 23 -94.9484 24 -94.9483 25 -94.0001 26 -94.0001 27 -94.0559 28 -94.0559 29 -93.3297 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-0.010803 0.011597 -0.003817 25.25093 5.99860 6.18566 -0.010803 -0.011597 -0.003817 13.73027 5.99860 2.97923 0.010803 -0.011597 0.003817 22.76436 3.22635 2.46296 0.009070 0.017001 0.004049 16.21685 3.22635 6.70193 -0.009070 0.017001 -0.004049 6.23543 4.81907 6.82983 -0.009070 -0.017001 -0.004049 12.78294 4.81907 2.59087 0.009070 -0.017001 0.004049 13.19712 0.00000 7.71424 0.033039 -0.000000 0.006416 5.82124 0.00000 1.70646 -0.033039 -0.000000 -0.006416 12.25718 0.00000 9.01116 -0.008952 -0.000000 0.045394 6.76118 0.00000 0.40953 0.008952 -0.000000 -0.045394 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8374012629 eV energy without entropy= -688.8374012629 energy(sigma->0) = -688.83740126 d Force = 0.2415839E-02[ 0.736E-03, 0.410E-02] d Energy = 0.1998391E-02 0.417E-03 d Force =-0.9918501E+00[-0.979E+00,-0.101E+01] d Ewald =-0.1390076E+01 0.398E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1339718E-03 (-0.2291812E+00) number of electron 560.0000018 magnetization augmentation part 35.1775596 magnetization free energy = -0.676582973976E+03 energy without entropy= -0.676582973976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.4440443E-02 (-0.5249515E-02) number of electron 560.0000018 magnetization augmentation part 35.1737438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 0.8411 free energy = -0.676587414419E+03 energy without entropy= -0.676587414419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3337884E-03 (-0.7701914E-04) number of electron 560.0000018 magnetization augmentation part 35.1733175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 1.0322 1.9388 free energy = -0.676587080631E+03 energy without entropy= -0.676587080631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.9758433E-04 (-0.9200114E-04) number of electron 560.0000018 magnetization augmentation part 35.1746064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.1894 0.9182 0.9182 free energy = -0.676586983047E+03 energy without entropy= -0.676586983047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3619112E-05 (-0.1485371E-04) number of electron 560.0000018 magnetization augmentation part 35.1744170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.4113 1.0619 1.0619 0.8076 free energy = -0.676586986666E+03 energy without entropy= -0.676586986666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.1706132E-05 (-0.3270349E-05) number of electron 560.0000018 magnetization augmentation part 35.1744170 magnetization free energy = -0.676586984959E+03 energy without entropy= -0.676586984959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6649 2 -35.6649 3 -35.4056 4 -35.4056 5 -35.2080 6 -35.2080 7 -35.2080 8 -35.2080 9 -39.1954 10 -40.1334 11 -39.1537 12 -39.1537 13 -39.0939 14 -39.0939 15 -39.0939 16 -39.0939 17 -95.0942 18 -95.0942 19 -95.0942 20 -95.0942 21 -94.9491 22 -94.9491 23 -94.9491 24 -94.9491 25 -94.0023 26 -94.0023 27 -94.0582 28 -94.0582 29 -93.3289 30 -93.3289 31 -93.3289 32 -93.3289 33 -74.4891 34 -74.4891 35 -74.4891 36 -74.4891 37 -74.5223 38 -74.5223 39 -74.5223 40 -74.5223 41 -74.6157 42 -74.6157 43 -74.6157 44 -74.6157 45 -74.7703 46 -74.7703 47 -74.7703 48 -74.7703 49 -74.6814 50 -74.6814 51 -74.6814 52 -74.6814 53 -74.5750 54 -74.5750 55 -74.5750 56 -74.5750 57 -74.6552 58 -74.6552 59 -74.6552 60 -74.6552 61 -74.2485 62 -74.2485 63 -74.2485 64 -74.2485 65 -75.6144 66 -75.6144 67 -74.9344 68 -74.9344 69 -75.3064 70 -75.3064 71 -75.3064 72 -75.3064 73 -74.9162 74 -74.9162 75 -74.9162 76 -74.9162 77 -74.9728 78 -74.9728 79 -74.9728 80 -74.9728 81 -75.1157 82 -75.1157 83 -75.1157 84 -75.1157 85 -75.1009 86 -75.1009 87 -39.0308 88 -39.0308 89 -38.8778 90 -38.8778 91 -38.0734 92 -38.0734 93 -38.9970 94 -38.9970 95 -38.3773 96 -38.3774 97 -38.3773 98 -38.3774 99 -38.9826 100 -38.9826 101 -38.9826 102 -38.9826 103 -38.3202 104 -38.3203 105 -38.3202 106 -38.3203 107 -38.5787 108 -38.5787 109 -38.5787 110 -38.5787 111 -38.7816 112 -38.7816 113 -38.7816 114 -38.7816 115 -38.4244 116 -38.4244 117 -38.4244 118 -38.4244 119 -38.6902 120 -38.6902 121 -38.6902 122 -38.6902 123 -38.3229 124 -38.3229 125 -38.3229 126 -38.3229 127 -38.5930 128 -38.5930 129 -38.7885 130 -38.7885 E-fermi : -0.2334 XC(G=0): -8.4521 alpha+bet : -7.5895 Fermi energy: -0.2333898355 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.232E-09 -.840E-12 -.116E-12 0.568E-13 -.888E-15 -.135E-13 0.302E-13 -.677E-12 0.639E-11 -.295E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42130 0.00000 3.96818 -0.009265 -0.000000 -0.015180 5.60067 0.00000 5.45690 0.009265 -0.000000 0.015180 2.83093 0.00000 8.82893 0.019481 -0.000000 0.024009 16.19104 0.00000 0.59615 -0.019481 -0.000000 -0.024009 23.04378 4.93571 7.91308 -0.003960 0.002028 -0.002749 15.94356 4.93571 1.25860 0.003960 0.002028 0.002749 5.96087 3.10753 1.38530 0.003960 -0.002028 0.002749 13.06110 3.10753 8.03978 -0.003960 -0.002028 -0.002749 9.51098 0.00000 4.71254 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51964 4.02162 4.77589 -0.000000 -0.000000 -0.000000 14.50233 4.02162 4.64919 -0.000000 -0.000000 -0.000000 19.74406 3.99267 2.16208 0.033112 0.030293 -0.020229 19.24328 3.99267 7.00960 -0.033112 0.030293 0.020229 9.26059 4.05057 7.13630 -0.033112 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21.44752 3.06533 1.29375 -0.010510 -0.001406 0.033230 17.53982 3.06533 7.87794 0.010510 -0.001406 -0.033230 7.55714 4.97792 8.00464 0.010510 0.001406 -0.033230 11.46483 4.97792 1.42045 -0.010510 0.001406 0.033230 22.89769 5.35896 4.84516 0.040535 -0.001938 0.011798 16.08965 5.35896 4.32652 -0.040535 -0.001938 -0.011798 6.10696 2.68429 4.45322 -0.040535 0.001938 -0.011798 12.91500 2.68429 4.97186 0.040535 0.001938 0.011798 3.41460 2.68072 0.10355 -0.025436 0.025166 -0.003864 15.60736 2.68072 9.32153 0.025436 0.025166 0.003864 25.59005 5.36252 9.19483 0.025436 -0.025166 0.003864 13.39729 5.36252 -0.02315 -0.025436 -0.025166 -0.003864 0.96954 0.00000 2.71144 0.026763 -0.000000 -0.010996 18.05242 0.00000 6.71365 -0.026763 -0.000000 0.010996 10.00688 0.00000 6.70994 -0.038355 -0.000000 -0.042597 9.01508 0.00000 2.71515 0.038355 -0.000000 0.042597 3.60533 2.71448 6.12248 0.004969 -0.028801 0.034875 15.41663 2.71448 3.30260 -0.004969 -0.028801 -0.034875 25.39932 5.32877 3.17590 -0.004969 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8.39823 1.74768 6.91344 -0.008529 -0.004925 -0.007529 10.62374 1.74768 2.51164 0.008529 -0.004925 0.007529 20.43942 1.70034 5.86469 0.004705 0.020619 0.013467 18.54792 1.70034 3.30699 -0.004705 0.020619 -0.013467 8.56523 6.34290 3.43369 -0.004705 -0.020619 -0.013467 10.45674 6.34290 5.99139 0.004705 -0.020619 0.013467 19.04227 1.42043 6.53997 0.033919 0.013445 -0.012633 19.94507 1.42043 2.63172 -0.033919 0.013445 0.012633 9.96238 6.62281 2.75842 -0.033919 -0.013445 0.012633 9.05958 6.62281 6.66667 0.033919 -0.013445 -0.012633 3.75064 2.04572 3.10811 0.008481 0.004365 0.001480 15.27133 2.04572 6.31697 -0.008481 0.004365 -0.001480 25.25401 5.99752 6.19027 -0.008481 -0.004365 -0.001480 13.73333 5.99752 2.98141 0.008481 -0.004365 0.001480 22.76812 3.22572 2.46595 0.020319 0.009703 0.009306 16.21922 3.22572 6.70573 -0.020319 0.009703 -0.009306 6.23653 4.81753 6.83243 -0.020319 -0.009703 -0.009306 12.78543 4.81753 2.59265 0.020319 -0.009703 0.009306 13.19701 0.00000 7.71892 0.017452 -0.000000 0.009813 5.82496 0.00000 1.70616 -0.017452 -0.000000 -0.009813 12.25698 0.00000 9.01613 -0.009912 -0.000000 0.038023 6.76498 0.00000 0.40895 0.009912 -0.000000 -0.038023 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8398225764 eV energy without entropy= -688.8398225764 energy(sigma->0) = -688.83982258 d Force = 0.2630426E-02[ 0.227E-02, 0.299E-02] d Energy = 0.2421314E-02 0.209E-03 d Force = 0.1389407E+01[ 0.139E+01, 0.139E+01] d Ewald = 0.1337548E+01 0.519E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002421 1 .order -0.002412 -0.002799 -0.002025 (g-gl).g = 0.108E-01 g.g = 0.130E-01 gl.gl = 0.919E-02 g(Force) = 0.127E-01 g(Stress)= 0.283E-03 ortho = 0.307E-03 gamma = 1.17608 trial = 0.20944 opt step = 0.75706 (harmonic = 0.75706) maximal distance =0.03244844 next E = -688.842460 (d E = -0.00506) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1964859E-01 (-0.1566791E+01) number of electron 560.0000022 magnetization augmentation part 35.1861630 magnetization free energy = -0.676567338079E+03 energy without entropy= -0.676567338079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2986659E-01 (-0.3511270E-01) number of electron 560.0000022 magnetization augmentation part 35.1767675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 0.8463 free energy = -0.676597204664E+03 energy without entropy= -0.676597204664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2187158E-02 (-0.5116207E-03) number of electron 560.0000022 magnetization augmentation part 35.1745327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 1.0355 1.9528 free energy = -0.676595017507E+03 energy without entropy= -0.676595017507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.6764883E-03 (-0.5802963E-03) number of electron 560.0000022 magnetization augmentation part 35.1772590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 2.2075 0.9577 0.8939 free energy = -0.676594341018E+03 energy without entropy= -0.676594341018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3878494E-04 (-0.9586682E-04) number of electron 560.0000022 magnetization augmentation part 35.1768556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 2.4198 1.0683 1.0683 0.8080 free energy = -0.676594379803E+03 energy without entropy= -0.676594379803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7364470E-05 (-0.1977587E-04) number of electron 560.0000022 magnetization augmentation part 35.1763109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 2.3732 0.9297 0.9297 1.1281 1.1281 free energy = -0.676594372439E+03 energy without entropy= -0.676594372439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8589144E-05 (-0.2406819E-05) number of electron 560.0000022 magnetization augmentation part 35.1763109 magnetization free energy = -0.676594363850E+03 energy without entropy= -0.676594363850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6588 2 -35.6588 3 -35.4025 4 -35.4025 5 -35.2120 6 -35.2120 7 -35.2120 8 -35.2120 9 -39.1830 10 -40.1352 11 -39.1556 12 -39.1556 13 -39.0983 14 -39.0983 15 -39.0983 16 -39.0983 17 -95.0981 18 -95.0981 19 -95.0981 20 -95.0981 21 -94.9502 22 -94.9502 23 -94.9502 24 -94.9502 25 -94.0078 26 -94.0078 27 -94.0629 28 -94.0629 29 -93.3283 30 -93.3283 31 -93.3283 32 -93.3283 33 -74.4788 34 -74.4788 35 -74.4788 36 -74.4788 37 -74.5269 38 -74.5269 39 -74.5269 40 -74.5269 41 -74.6208 42 -74.6208 43 -74.6208 44 -74.6208 45 -74.7658 46 -74.7658 47 -74.7658 48 -74.7658 49 -74.6846 50 -74.6846 51 -74.6846 52 -74.6846 53 -74.5807 54 -74.5807 55 -74.5807 56 -74.5807 57 -74.6603 58 -74.6603 59 -74.6603 60 -74.6603 61 -74.2572 62 -74.2572 63 -74.2572 64 -74.2572 65 -75.6113 66 -75.6113 67 -74.9202 68 -74.9202 69 -75.3064 70 -75.3064 71 -75.3064 72 -75.3064 73 -74.9176 74 -74.9176 75 -74.9176 76 -74.9176 77 -74.9758 78 -74.9758 79 -74.9758 80 -74.9758 81 -75.1118 82 -75.1118 83 -75.1118 84 -75.1118 85 -75.1027 86 -75.1027 87 -39.0544 88 -39.0544 89 -38.8820 90 -38.8820 91 -38.0509 92 -38.0509 93 -38.9746 94 -38.9746 95 -38.3780 96 -38.3780 97 -38.3780 98 -38.3780 99 -38.9999 100 -39.0000 101 -38.9999 102 -39.0000 103 -38.3232 104 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15.27609 2.04286 6.32588 -0.002119 -0.014689 0.004655 25.26209 5.99470 6.20232 -0.002119 0.014689 0.004655 13.74130 5.99470 2.98711 0.002119 0.014689 -0.004655 22.77796 3.22407 2.47375 0.049023 -0.009597 0.022676 16.22543 3.22407 6.71568 -0.049023 -0.009597 -0.022676 6.23943 4.81350 6.83924 -0.049023 0.009597 -0.022676 12.79196 4.81350 2.59731 0.049023 0.009597 0.022676 13.19672 0.00000 7.73116 -0.022421 0.000000 0.018591 5.83467 0.00000 1.70538 0.022421 0.000000 -0.018591 12.25646 0.00000 9.02911 -0.012393 0.000000 0.019023 6.77493 0.00000 0.40744 0.012393 0.000000 -0.019023 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8426866860 eV energy without entropy= -688.8426866860 energy(sigma->0) = -688.84268669 d Force = 0.3699815E-02[ 0.146E-02, 0.594E-02] d Energy = 0.2864110E-02 0.836E-03 d Force = 0.3653691E+01[ 0.367E+01, 0.364E+01] d Ewald = 0.3521988E+01 0.132E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2192351E-02 (-0.4540468E+00) number of electron 560.0000024 magnetization augmentation part 35.1789034 magnetization free energy = -0.676592180088E+03 energy without entropy= -0.676592180088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.9245238E-02 (-0.1051921E-01) number of electron 560.0000024 magnetization augmentation part 35.1737540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8496 0.8496 free energy = -0.676601425326E+03 energy without entropy= -0.676601425326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6552003E-03 (-0.1554589E-03) number of electron 560.0000024 magnetization augmentation part 35.1723546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5560 1.0099 2.1021 free energy = -0.676600770126E+03 energy without entropy= -0.676600770126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1674561E-03 (-0.1941533E-03) number of electron 560.0000024 magnetization augmentation part 35.1733853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.2314 0.9676 0.8521 free energy = -0.676600602669E+03 energy without entropy= -0.676600602669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3318120E-05 (-0.3174710E-04) number of electron 560.0000024 magnetization augmentation part 35.1734563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.3962 1.0597 1.0597 0.8094 free energy = -0.676600605988E+03 energy without entropy= -0.676600605988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4543072E-05 (-0.6833017E-05) number of electron 560.0000024 magnetization augmentation part 35.1734563 magnetization free energy = -0.676600601444E+03 energy without entropy= -0.676600601444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6587 2 -35.6587 3 -35.3973 4 -35.3973 5 -35.2127 6 -35.2127 7 -35.2127 8 -35.2127 9 -39.1885 10 -40.1271 11 -39.1559 12 -39.1560 13 -39.0993 14 -39.0993 15 -39.0993 16 -39.0993 17 -95.1017 18 -95.1017 19 -95.1017 20 -95.1017 21 -94.9512 22 -94.9512 23 -94.9512 24 -94.9512 25 -94.0122 26 -94.0122 27 -94.0728 28 -94.0728 29 -93.3250 30 -93.3250 31 -93.3250 32 -93.3250 33 -74.4910 34 -74.4910 35 -74.4910 36 -74.4910 37 -74.5232 38 -74.5232 39 -74.5232 40 -74.5232 41 -74.6220 42 -74.6220 43 -74.6220 44 -74.6220 45 -74.7740 46 -74.7740 47 -74.7740 48 -74.7740 49 -74.6797 50 -74.6797 51 -74.6797 52 -74.6797 53 -74.5797 54 -74.5797 55 -74.5797 56 -74.5797 57 -74.6633 58 -74.6633 59 -74.6633 60 -74.6633 61 -74.2526 62 -74.2527 63 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0.266E-12 -.482E-12 -.540E-12 -.133E-13 0.000E+00 0.213E-13 -.914E-11 -.551E-11 0.258E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42364 0.00000 3.97677 -0.002362 0.000000 -0.020780 5.61291 0.00000 5.46503 0.002362 -0.000000 0.020780 2.84115 0.00000 8.84690 0.018378 0.000000 0.025151 16.19540 0.00000 0.59490 -0.018378 -0.000000 -0.025151 23.05928 4.92874 7.93117 -0.004985 0.004021 -0.006944 15.95308 4.92874 1.26660 0.004985 0.004021 0.006944 5.96517 3.10647 1.38861 0.004985 -0.004021 0.006944 13.07138 3.10647 8.05318 -0.004985 -0.004021 -0.006944 9.51828 0.00000 4.72090 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.52432 4.01761 4.78190 -0.000000 0.000000 0.000000 14.51223 4.01761 4.65989 -0.000000 0.000000 0.000000 19.75790 3.98575 2.17394 0.015387 0.003326 -0.030606 19.25446 3.98575 7.02383 -0.015387 0.003326 0.030606 9.26655 4.04946 7.14584 -0.015387 -0.003326 0.030606 9.77000 4.04946 2.29595 0.015387 -0.003326 -0.030606 21.42140 5.26932 4.76057 -0.005417 -0.026425 -0.021666 17.59096 5.26932 4.43720 0.005417 -0.026425 0.021666 7.60305 2.76589 4.55921 0.005417 0.026425 0.021666 11.43350 2.76589 4.88259 -0.005417 0.026425 -0.021666 17.09202 2.72623 9.27410 0.012262 -0.010355 0.004784 21.92035 2.72623 -0.07633 -0.012262 -0.010355 -0.004784 11.93244 5.30898 0.04568 -0.012262 0.010355 -0.004784 7.10411 5.30898 9.39611 0.012262 0.010355 0.004784 4.04345 0.00000 2.57533 0.053959 0.000000 -0.026071 14.99310 0.00000 6.86646 -0.053959 0.000000 0.026071 1.98556 0.00000 5.67249 0.025701 0.000000 0.048493 17.05099 0.00000 3.76930 -0.025701 -0.000000 -0.048493 23.55878 6.24150 1.06954 -0.015451 0.012052 -0.027901 15.45358 6.24150 8.12823 0.015451 0.012052 0.027901 5.46567 1.79371 8.25024 0.015451 -0.012052 0.027901 13.57088 1.79371 1.19155 -0.015451 -0.012052 -0.027901 20.45821 3.73989 8.66363 -0.010652 0.010858 -0.028395 18.55415 3.73989 0.53414 0.010652 0.010858 0.028395 8.56625 4.29532 0.65615 0.010652 -0.010858 0.028395 10.47031 4.29532 8.78564 -0.010652 -0.010858 -0.028395 21.02074 4.20187 3.82997 -0.007661 0.021560 0.004411 17.99162 4.20187 5.36780 0.007661 0.021560 -0.004411 8.00372 3.83335 5.48982 0.007661 -0.021560 -0.004411 11.03283 3.83335 3.95198 -0.007661 -0.021560 0.004411 20.85538 5.02668 6.10913 0.012150 -0.001056 -0.003320 18.15698 5.02668 3.08865 -0.012150 -0.001056 0.003320 8.16908 3.00853 3.21066 -0.012150 0.001056 0.003320 10.86747 3.00853 6.23114 0.012150 0.001056 -0.003320 20.96799 6.60575 4.22747 -0.003634 -0.042490 -0.015070 18.04438 6.60575 4.97030 0.003634 -0.042490 0.015070 8.05647 1.42947 5.09231 0.003634 0.042490 0.015070 10.98008 1.42947 4.34948 -0.003634 0.042490 -0.015070 20.46254 1.35971 9.25598 -0.003324 0.015702 0.015188 18.54982 1.35971 -0.05821 0.003324 0.015702 -0.015188 8.56192 6.67550 0.06380 0.003324 -0.015702 -0.015188 10.47463 6.67550 9.37799 -0.003324 -0.015702 0.015188 21.46481 3.06616 1.30815 -0.020983 -0.008930 0.001499 17.54756 3.06616 7.88963 0.020983 -0.008930 -0.001499 7.55965 4.96905 8.01164 0.020983 0.008930 -0.001499 11.47690 4.96905 1.43016 -0.020983 0.008930 0.001499 22.91046 5.35072 4.85824 -0.001541 -0.008162 0.009110 16.10190 5.35072 4.33953 0.001541 -0.008162 -0.009110 6.11399 2.68450 4.46154 0.001541 0.008162 -0.009110 12.92256 2.68450 4.98025 -0.001541 0.008162 0.009110 3.41499 2.68021 0.10181 0.011169 0.012541 0.004319 15.62156 2.68021 9.33999 -0.011169 0.012541 -0.004319 25.60946 5.35501 9.21798 -0.011169 -0.012541 -0.004319 13.40290 5.35501 -0.02020 0.011169 -0.012541 0.004319 0.99329 0.00000 2.74980 -0.038162 0.000000 -0.022022 18.04326 0.00000 6.69199 0.038162 0.000000 0.022022 10.01454 0.00000 6.71810 -0.015261 -0.000000 -0.007907 9.02201 0.00000 2.72369 0.015261 0.000000 0.007907 3.61628 2.70884 6.12920 -0.005628 0.021950 0.010733 15.42027 2.70884 3.31259 0.005628 0.021950 -0.010733 25.40818 5.32637 3.19058 0.005628 -0.021950 -0.010733 13.60419 5.32637 6.00719 -0.005628 -0.021950 0.010733 20.49444 5.84737 1.52253 0.007651 -0.000053 0.011351 18.51792 5.84737 7.67524 -0.007651 -0.000053 -0.011351 8.53001 2.18784 7.79725 -0.007651 0.000053 -0.011351 10.50654 2.18784 1.64455 0.007651 0.000053 0.011351 19.67933 2.12740 6.29347 0.009417 0.032010 -0.007846 19.33303 2.12740 2.90431 -0.009417 0.032010 0.007846 9.34512 5.90781 3.02632 -0.009417 -0.032010 0.007846 9.69143 5.90781 6.41548 0.009417 -0.032010 -0.007846 3.64984 3.01883 3.20846 0.009168 0.003373 0.030923 15.38671 3.01883 6.23334 -0.009168 0.003373 -0.030923 25.37461 5.01639 6.11133 -0.009168 -0.003373 -0.030923 13.63775 5.01639 3.08645 0.009168 -0.003373 0.030923 12.25507 0.00000 8.05447 0.016613 0.000000 0.020614 6.78148 0.00000 1.38733 -0.016613 -0.000000 -0.020614 1.87705 0.00000 2.30724 0.030095 0.000000 0.000385 17.15950 0.00000 7.13455 -0.030095 -0.000000 -0.000385 1.26422 0.00000 3.71151 -0.012457 0.000000 0.018431 17.77233 0.00000 5.73029 0.012457 0.000000 -0.018431 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0.003852 10.63182 1.74908 2.51994 0.003035 -0.004746 -0.003852 20.45172 1.69396 5.88242 0.028216 -0.004714 0.007417 18.56064 1.69396 3.31535 -0.028216 -0.004714 -0.007417 8.57273 6.34125 3.43736 -0.028216 0.004714 -0.007417 10.46382 6.34125 6.00443 0.028216 0.004714 0.007417 19.04418 1.40810 6.53512 0.004780 -0.021803 -0.000142 19.96819 1.40810 2.66265 -0.004780 -0.021803 0.000142 9.98028 6.62712 2.78466 -0.004780 0.021803 0.000142 9.05627 6.62712 6.65713 0.004780 0.021803 -0.000142 3.75786 2.04127 3.11170 -0.004321 0.004669 -0.005830 15.27869 2.04127 6.33009 0.004321 0.004669 0.005830 25.26660 5.99394 6.20808 0.004321 -0.004669 0.005830 13.74576 5.99394 2.98969 -0.004321 -0.004669 -0.005830 22.78426 3.22332 2.47778 0.021960 -0.008474 0.006478 16.22810 3.22332 6.72000 -0.021960 -0.008474 -0.006478 6.24020 4.81190 6.84201 -0.021960 0.008474 -0.006478 12.79636 4.81190 2.59979 0.021960 0.008474 0.006478 13.19622 0.00000 7.73734 -0.023734 -0.000000 0.018250 5.84033 0.00000 1.70445 0.023734 0.000000 -0.018250 12.25595 0.00000 9.03562 -0.011812 0.000000 0.005272 6.78060 0.00000 0.40618 0.011812 -0.000000 -0.005272 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8456131507 eV energy without entropy= -688.8456131507 energy(sigma->0) = -688.84561315 d Force = 0.3368529E-02[ 0.216E-02, 0.458E-02] d Energy = 0.2926465E-02 0.442E-03 d Force = 0.3889799E+01[ 0.389E+01, 0.389E+01] d Ewald = 0.3557414E+01 0.332E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002926 1 .order -0.002967 -0.004177 -0.001756 (g-gl).g = 0.122E-01 g.g = 0.122E-01 gl.gl = 0.130E-01 g(Force) = 0.119E-01 g(Stress)= 0.373E-03 ortho = 0.924E-03 gamma = 0.93457 trial = 0.31897 opt step = 0.60425 (harmonic = 0.55034) maximal distance =0.02314429 next E = -688.846370 (d E = -0.00368) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3244815E-02 (-0.3628508E+00) number of electron 560.0000023 magnetization augmentation part 35.1754204 magnetization free energy = -0.676597361172E+03 energy without entropy= -0.676597361172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.7415244E-02 (-0.8432466E-02) number of electron 560.0000023 magnetization augmentation part 35.1708239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 0.8562 free energy = -0.676604776417E+03 energy without entropy= -0.676604776417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5125157E-03 (-0.1242955E-03) number of electron 560.0000023 magnetization augmentation part 35.1696346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 1.0101 2.1074 free energy = -0.676604263901E+03 energy without entropy= -0.676604263901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1236617E-03 (-0.1516393E-03) number of electron 560.0000023 magnetization augmentation part 35.1705804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.2365 0.9592 0.8684 free energy = -0.676604140239E+03 energy without entropy= -0.676604140239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2205379E-05 (-0.2470875E-04) number of electron 560.0000023 magnetization augmentation part 35.1706438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 2.4004 1.0629 1.0629 0.8103 free energy = -0.676604142445E+03 energy without entropy= -0.676604142445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3559500E-05 (-0.5224845E-05) number of electron 560.0000023 magnetization augmentation part 35.1706438 magnetization free energy = -0.676604138885E+03 energy without entropy= -0.676604138885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6592 2 -35.6592 3 -35.3923 4 -35.3923 5 -35.2130 6 -35.2130 7 -35.2130 8 -35.2130 9 -39.1948 10 -40.1187 11 -39.1564 12 -39.1564 13 -39.1001 14 -39.1001 15 -39.1001 16 -39.1001 17 -95.1052 18 -95.1052 19 -95.1052 20 -95.1052 21 -94.9516 22 -94.9516 23 -94.9516 24 -94.9516 25 -94.0158 26 -94.0158 27 -94.0812 28 -94.0812 29 -93.3223 30 -93.3223 31 -93.3223 32 -93.3223 33 -74.5018 34 -74.5018 35 -74.5018 36 -74.5018 37 -74.5195 38 -74.5195 39 -74.5195 40 -74.5195 41 -74.6235 42 -74.6235 43 -74.6235 44 -74.6235 45 -74.7825 46 -74.7825 47 -74.7825 48 -74.7825 49 -74.6753 50 -74.6753 51 -74.6753 52 -74.6753 53 -74.5777 54 -74.5777 55 -74.5777 56 -74.5777 57 -74.6665 58 -74.6665 59 -74.6665 60 -74.6665 61 -74.2482 62 -74.2482 63 -74.2482 64 -74.2482 65 -75.5970 66 -75.5970 67 -74.9229 68 -74.9229 69 -75.3086 70 -75.3086 71 -75.3086 72 -75.3086 73 -74.9243 74 -74.9243 75 -74.9243 76 -74.9243 77 -74.9704 78 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42437 0.00000 3.97901 0.000986 -0.000000 -0.022975 5.61680 0.00000 5.46748 -0.000986 -0.000000 0.022975 2.84447 0.00000 8.85238 0.016849 -0.000000 0.026531 16.19669 0.00000 0.59410 -0.016849 -0.000000 -0.026531 23.06417 4.92684 7.93627 -0.003749 0.004682 -0.007803 15.95622 4.92684 1.26896 0.003749 0.004682 0.007803 5.96661 3.10627 1.38959 0.003749 -0.004682 0.007803 13.07456 3.10627 8.05690 -0.003749 -0.004682 -0.007803 9.52058 0.00000 4.72324 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.52578 4.01655 4.78356 0.000000 -0.000000 -0.000000 14.51539 4.01655 4.66293 0.000000 -0.000000 -0.000000 19.76254 3.98391 2.17710 0.011395 -0.006603 -0.028278 19.25785 3.98391 7.02813 -0.011395 -0.006603 0.028278 9.26824 4.04920 7.14876 -0.011395 0.006603 0.028278 9.77293 4.04920 2.29773 0.011395 0.006603 -0.028278 21.42533 5.26720 4.76445 -0.010552 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8.78948 -0.033012 -0.035367 -0.051020 21.02356 4.19923 3.83323 0.014907 0.056908 0.039848 17.99683 4.19923 5.37200 -0.014907 0.056908 -0.039848 8.00722 3.83388 5.49263 -0.014907 -0.056908 -0.039848 11.03395 3.83388 3.95385 0.014907 -0.056908 0.039848 20.85942 5.02375 6.11329 0.021557 0.004400 -0.016799 18.16097 5.02375 3.09194 -0.021557 0.004400 0.016799 8.17136 3.00936 3.21257 -0.021557 -0.004400 0.016799 10.86981 3.00936 6.23392 0.021557 -0.004400 -0.016799 20.97164 6.60310 4.23151 -0.003784 -0.028318 -0.017148 18.04875 6.60310 4.97372 0.003784 -0.028318 0.017148 8.05914 1.43001 5.09435 0.003784 0.028318 0.017148 10.98203 1.43001 4.35214 -0.003784 0.028318 -0.017148 20.46733 1.35821 9.26333 0.010653 0.054342 0.021638 18.55306 1.35821 -0.05811 -0.010653 0.054342 -0.021638 8.56345 6.67490 0.06252 -0.010653 -0.054342 -0.021638 10.47772 6.67490 9.38396 0.010653 -0.054342 0.021638 21.47020 3.06653 1.31275 -0.021928 -0.010852 -0.030886 17.55019 3.06653 7.89248 0.021928 -0.010852 0.030886 7.56058 4.96658 8.01311 0.021928 0.010852 0.030886 11.48059 4.96658 1.43338 -0.021928 0.010852 -0.030886 22.91480 5.34833 4.86204 -0.025400 -0.007463 0.006286 16.10559 5.34833 4.34319 0.025400 -0.007463 -0.006286 6.11598 2.68478 4.46381 0.025400 0.007463 -0.006286 12.92519 2.68478 4.98267 -0.025400 0.007463 0.006286 3.41548 2.68031 0.10125 -0.013841 0.011754 0.004808 15.62568 2.68031 9.34524 0.013841 0.011754 -0.004808 25.61529 5.35280 9.22461 0.013841 -0.011754 -0.004808 13.40510 5.35280 -0.01938 -0.013841 -0.011754 0.004808 1.00022 0.00000 2.76146 -0.016949 -0.000000 -0.008479 18.04095 0.00000 6.68503 0.016949 -0.000000 0.008479 10.01662 0.00000 6.72031 0.003565 -0.000000 -0.016219 9.02455 0.00000 2.72617 -0.003565 -0.000000 0.016219 3.62012 2.70748 6.13153 -0.053013 0.014149 -0.029981 15.42105 2.70748 3.31495 0.053013 0.014149 0.029981 25.41066 5.32563 3.19432 0.053013 -0.014149 0.029981 13.60973 5.32563 6.01090 -0.053013 -0.014149 -0.029981 20.49801 5.84535 1.52619 0.010649 0.000600 0.005902 18.52238 5.84535 7.67904 -0.010649 0.000600 -0.005902 8.53277 2.18776 7.79967 -0.010649 -0.000600 -0.005902 10.50840 2.18776 1.64682 0.010649 -0.000600 0.005902 19.68225 2.12375 6.29908 0.060367 0.036204 -0.030336 19.33814 2.12375 2.90615 -0.060367 0.036204 0.030336 9.34853 5.90936 3.02678 -0.060367 -0.036204 0.030336 9.69264 5.90936 6.41971 0.060367 -0.036204 -0.030336 3.65126 3.01772 3.20905 0.042781 -0.013661 0.053226 15.38991 3.01772 6.23744 -0.042781 -0.013661 -0.053226 25.37952 5.01539 6.11681 -0.042781 0.013661 -0.053226 13.64087 5.01539 3.08842 0.042781 0.013661 0.053226 12.25466 0.00000 8.05999 0.017884 -0.000000 0.030714 6.78650 0.00000 1.38649 -0.017884 -0.000000 -0.030714 1.88203 0.00000 2.31439 0.013144 -0.000000 0.007794 17.15913 0.00000 7.13210 -0.013144 -0.000000 -0.007794 1.27537 0.00000 3.72251 -0.018929 -0.000000 -0.002200 17.76579 0.00000 5.72397 0.018929 -0.000000 0.002200 10.93223 0.00000 7.12712 -0.074382 -0.000000 -0.005686 8.10894 0.00000 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20.45626 1.69183 5.88743 -0.006634 0.011971 0.027953 18.56413 1.69183 3.31780 0.006634 0.011971 -0.027953 8.57452 6.34128 3.43843 0.006634 -0.011971 -0.027953 10.46665 6.34128 6.00806 -0.006634 -0.011971 0.027953 19.04502 1.40424 6.53305 -0.009611 -0.035284 0.006198 19.97537 1.40424 2.67217 0.009611 -0.035284 -0.006198 9.98576 6.62887 2.79280 0.009611 0.035284 -0.006198 9.05541 6.62887 6.65368 -0.009611 0.035284 0.006198 3.76014 2.03985 3.11263 -0.010150 0.021957 -0.006952 15.28102 2.03985 6.33386 0.010150 0.021957 0.006952 25.27063 5.99326 6.21323 0.010150 -0.021957 0.006952 13.74976 5.99326 2.99200 -0.010150 -0.021957 -0.006952 22.78990 3.22265 2.48138 -0.002309 -0.007468 -0.008117 16.23049 3.22265 6.72385 0.002309 -0.007468 0.008117 6.24088 4.81046 6.84448 0.002309 0.007468 0.008117 12.80029 4.81046 2.60200 -0.002309 0.007468 -0.008117 13.19577 0.00000 7.74286 -0.024787 -0.000000 0.017950 5.84540 0.00000 1.70362 0.024787 -0.000000 -0.017950 12.25550 0.00000 9.04144 -0.011183 -0.000000 -0.006955 6.78567 0.00000 0.40505 0.011183 -0.000000 0.006955 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8461957629 eV energy without entropy= -688.8461957629 energy(sigma->0) = -688.84619576 d Force = 0.9729992E-03[ 0.139E-04, 0.193E-02] d Energy = 0.5826122E-03 0.390E-03 d Force = 0.3481963E+01[ 0.348E+01, 0.348E+01] d Ewald = 0.3186400E+01 0.296E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2373102E-02 (-0.3457002E+00) number of electron 560.0000022 magnetization augmentation part 35.1725140 magnetization free energy = -0.676601769342E+03 energy without entropy= -0.676601769342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.7352954E-02 (-0.8171792E-02) number of electron 560.0000022 magnetization augmentation part 35.1692611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8032 0.8032 free energy = -0.676609122296E+03 energy without entropy= -0.676609122296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4325119E-03 (-0.1149325E-03) number of electron 560.0000022 magnetization augmentation part 35.1691200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 1.0294 1.8961 free energy = -0.676608689784E+03 energy without entropy= -0.676608689784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1084104E-03 (-0.1417343E-03) number of electron 560.0000022 magnetization augmentation part 35.1703569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.1088 1.0337 0.8456 free energy = -0.676608581374E+03 energy without entropy= -0.676608581374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6954542E-05 (-0.2328747E-04) number of electron 560.0000022 magnetization augmentation part 35.1701135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.4363 1.0867 1.0867 0.8009 free energy = -0.676608588329E+03 energy without entropy= -0.676608588329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2187953E-06 (-0.4445085E-05) number of electron 560.0000022 magnetization augmentation part 35.1701135 magnetization free energy = -0.676608588547E+03 energy without entropy= -0.676608588547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6573 2 -35.6573 3 -35.3902 4 -35.3902 5 -35.2117 6 -35.2117 7 -35.2117 8 -35.2117 9 -39.1943 10 -40.1226 11 -39.1535 12 -39.1535 13 -39.0993 14 -39.0993 15 -39.0993 16 -39.0993 17 -95.1038 18 -95.1038 19 -95.1038 20 -95.1038 21 -94.9539 22 -94.9539 23 -94.9539 24 -94.9539 25 -94.0196 26 -94.0196 27 -94.0886 28 -94.0886 29 -93.3209 30 -93.3209 31 -93.3209 32 -93.3209 33 -74.5001 34 -74.5001 35 -74.5001 36 -74.5001 37 -74.5234 38 -74.5234 39 -74.5234 40 -74.5234 41 -74.6197 42 -74.6197 43 -74.6197 44 -74.6197 45 -74.7797 46 -74.7797 47 -74.7797 48 -74.7797 49 -74.6813 50 -74.6813 51 -74.6813 52 -74.6813 53 -74.5806 54 -74.5806 55 -74.5806 56 -74.5806 57 -74.6641 58 -74.6641 59 -74.6641 60 -74.6641 61 -74.2487 62 -74.2488 63 -74.2487 64 -74.2488 65 -75.5982 66 -75.5982 67 -74.9237 68 -74.9237 69 -75.3066 70 -75.3066 71 -75.3066 72 -75.3066 73 -74.9254 74 -74.9254 75 -74.9254 76 -74.9254 77 -74.9680 78 -74.9680 79 -74.9680 80 -74.9680 81 -75.1082 82 -75.1082 83 -75.1082 84 -75.1082 85 -75.1014 86 -75.1014 87 -39.0389 88 -39.0389 89 -38.8489 90 -38.8489 91 -38.0480 92 -38.0480 93 -38.9878 94 -38.9878 95 -38.4062 96 -38.4063 97 -38.4062 98 -38.4063 99 -38.9792 100 -38.9792 101 -38.9792 102 -38.9792 103 -38.3284 104 -38.3285 105 -38.3284 106 -38.3285 107 -38.5886 108 -38.5886 109 -38.5886 110 -38.5886 111 -38.7865 112 -38.7865 113 -38.7865 114 -38.7865 115 -38.4113 116 -38.4113 117 -38.4113 118 -38.4113 119 -38.6828 120 -38.6828 121 -38.6828 122 -38.6828 123 -38.3239 124 -38.3240 125 -38.3239 126 -38.3240 127 -38.5956 128 -38.5956 129 -38.7729 130 -38.7729 E-fermi : -0.2326 XC(G=0): -8.4490 alpha+bet : -7.5857 Fermi energy: -0.2325650600 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3730 2.00000 2 -28.3730 2.00000 3 -28.1173 2.00000 4 -28.1172 2.00000 5 -27.9355 2.00000 6 -27.9354 2.00000 7 -27.9282 2.00000 8 -27.9281 2.00000 9 -23.4934 2.00000 10 -23.4848 2.00000 11 -23.4341 2.00000 12 -23.4314 2.00000 13 -23.3442 2.00000 14 -23.3347 2.00000 15 -23.2883 2.00000 16 -23.2810 2.00000 17 -20.3496 2.00000 18 -20.3383 2.00000 19 -19.9944 2.00000 20 -19.9879 2.00000 21 -19.9649 2.00000 22 -19.9534 2.00000 23 -19.9143 2.00000 24 -19.9116 2.00000 25 -19.7942 2.00000 26 -19.7888 2.00000 27 -19.7633 2.00000 28 -19.7481 2.00000 29 -19.7199 2.00000 30 -19.7081 2.00000 31 -19.7045 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25.27409 5.99257 6.21836 0.010631 -0.024920 0.006526 13.75326 5.99257 2.99422 -0.010631 -0.024920 -0.006526 22.79484 3.22202 2.48508 -0.002325 -0.009530 -0.008162 16.23251 3.22202 6.72750 0.002325 -0.009530 0.008162 6.24151 4.80928 6.84656 0.002325 0.009530 0.008162 12.80384 4.80928 2.60414 -0.002325 0.009530 -0.008162 13.19477 0.00000 7.74815 -0.011711 0.000000 0.014640 5.85058 0.00000 1.70255 0.011711 0.000000 -0.014640 12.25469 0.00000 9.04663 -0.008846 0.000000 0.000839 6.79066 0.00000 0.40407 0.008846 0.000000 -0.000839 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8484354772 eV energy without entropy= -688.8484354772 energy(sigma->0) = -688.84843548 d Force = 0.2444918E-02[ 0.203E-02, 0.286E-02] d Energy = 0.2239714E-02 0.205E-03 d Force = 0.1803098E+01[ 0.181E+01, 0.180E+01] d Ewald = 0.2040940E+01-0.238E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002240 1 .order -0.002211 -0.002638 -0.001785 (g-gl).g = 0.159E-01 g.g = 0.135E-01 gl.gl = 0.122E-01 g(Force) = 0.129E-01 g(Stress)= 0.584E-03 ortho =-0.119E-02 gamma = 1.29713 trial = 0.22049 opt step = 0.68200 (harmonic = 0.68200) maximal distance =0.03360529 next E = -688.850275 (d E = -0.00408) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2266990E-01 (-0.1514342E+01) number of electron 560.0000028 magnetization augmentation part 35.1744893 magnetization free energy = -0.676585918428E+03 energy without entropy= -0.676585918428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.3179147E-01 (-0.3527675E-01) number of electron 560.0000028 magnetization augmentation part 35.1679005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 0.8008 free energy = -0.676617709902E+03 energy without entropy= -0.676617709902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1848006E-02 (-0.4929909E-03) number of electron 560.0000028 magnetization augmentation part 35.1667818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 1.0330 1.8975 free energy = -0.676615861896E+03 energy without entropy= -0.676615861896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5229206E-03 (-0.5964851E-03) number of electron 560.0000028 magnetization augmentation part 35.1688354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.1206 1.0447 0.8382 free energy = -0.676615338976E+03 energy without entropy= -0.676615338976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3913588E-04 (-0.1007351E-03) number of electron 560.0000028 magnetization augmentation part 35.1684315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.4365 1.0869 1.0869 0.8002 free energy = -0.676615378111E+03 energy without entropy= -0.676615378111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4285539E-06 (-0.1819602E-04) number of electron 560.0000028 magnetization augmentation part 35.1680039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 2.4078 1.1571 1.1571 0.8467 0.8467 free energy = -0.676615378540E+03 energy without entropy= -0.676615378540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.7697563E-05 (-0.1848905E-05) number of electron 560.0000028 magnetization augmentation part 35.1680039 magnetization free energy = -0.676615370842E+03 energy without entropy= -0.676615370842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6524 2 -35.6524 3 -35.3872 4 -35.3872 5 -35.2090 6 -35.2090 7 -35.2090 8 -35.2090 9 -39.1916 10 -40.1323 11 -39.1472 12 -39.1472 13 -39.0973 14 -39.0973 15 -39.0973 16 -39.0973 17 -95.1004 18 -95.1004 19 -95.1004 20 -95.1004 21 -94.9591 22 -94.9591 23 -94.9591 24 -94.9591 25 -94.0279 26 -94.0279 27 -94.1044 28 -94.1044 29 -93.3178 30 -93.3178 31 -93.3178 32 -93.3178 33 -74.4968 34 -74.4968 35 -74.4968 36 -74.4968 37 -74.5308 38 -74.5308 39 -74.5308 40 -74.5308 41 -74.6113 42 -74.6113 43 -74.6113 44 -74.6113 45 -74.7735 46 -74.7735 47 -74.7735 48 -74.7735 49 -74.6949 50 -74.6949 51 -74.6949 52 -74.6949 53 -74.5867 54 -74.5867 55 -74.5867 56 -74.5867 57 -74.6586 58 -74.6586 59 -74.6586 60 -74.6586 61 -74.2506 62 -74.2506 63 -74.2506 64 -74.2506 65 -75.6022 66 -75.6022 67 -74.9238 68 -74.9238 69 -75.3022 70 -75.3022 71 -75.3022 72 -75.3022 73 -74.9268 74 -74.9268 75 -74.9268 76 -74.9268 77 -74.9631 78 -74.9631 79 -74.9631 80 -74.9631 81 -75.1082 82 -75.1082 83 -75.1082 84 -75.1082 85 -75.0959 86 -75.0959 87 -39.0344 88 -39.0344 89 -38.8342 90 -38.8342 91 -38.0545 92 -38.0545 93 -38.9928 94 -38.9928 95 -38.4047 96 -38.4047 97 -38.4047 98 -38.4047 99 -38.9712 100 -38.9712 101 -38.9712 102 -38.9712 103 -38.3310 104 -38.3311 105 -38.3310 106 -38.3311 107 -38.5941 108 -38.5941 109 -38.5941 110 -38.5941 111 -38.7841 112 -38.7841 113 -38.7841 114 -38.7841 115 -38.3838 116 -38.3837 117 -38.3838 118 -38.3837 119 -38.6832 120 -38.6832 121 -38.6832 122 -38.6832 123 -38.3256 124 -38.3257 125 -38.3256 126 -38.3257 127 -38.6062 128 -38.6062 129 -38.7710 130 -38.7710 E-fermi : -0.2323 XC(G=0): -8.4482 alpha+bet : -7.5851 Fermi energy: -0.2322884990 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3682 2.00000 2 -28.3682 2.00000 3 -28.1145 2.00000 4 -28.1145 2.00000 5 -27.9328 2.00000 6 -27.9328 2.00000 7 -27.9255 2.00000 8 -27.9254 2.00000 9 -23.4922 2.00000 10 -23.4836 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.704 0.065 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.065 -2.103 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -16.825 0.000 -0.000 -16.576 0.000 -0.000 -0.000 -0.000 0.000 -16.829 0.001 0.000 -16.579 0.001 -0.002 -0.003 -0.000 0.001 -16.830 -0.000 0.001 -16.581 -0.000 -0.000 -16.576 0.000 -0.000 -16.323 0.000 -0.000 -0.000 -0.000 0.000 -16.579 0.001 0.000 -16.326 0.001 -0.002 -0.003 -0.000 0.001 -16.581 -0.000 0.001 -16.328 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.000 0.000 -0.000 -0.003 0.000 -0.000 -0.002 0.000 -0.002 -0.001 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 0.001 -0.049 0.000 -0.001 0.050 0.000 0.000 0.000 -0.000 0.002 -0.007 0.201 0.000 0.006 0.113 0.000 -0.007 -0.084 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.348 0.000 0.000 -1.306 0.000 0.000 0.040 -0.005 0.000 0.000 0.000 0.001 0.006 0.000 3.111 -0.004 0.000 -1.113 0.008 0.000 0.000 0.022 -0.015 -0.006 -0.049 0.113 0.000 -0.004 3.026 0.000 0.008 -1.045 0.000 0.000 -0.040 -0.022 0.022 0.000 0.000 -1.306 0.000 0.000 1.277 0.000 0.000 -0.030 0.003 0.000 0.000 0.000 -0.001 -0.007 0.000 -1.113 0.008 0.000 1.125 -0.011 0.000 0.000 -0.018 0.018 0.005 0.050 -0.084 0.000 0.008 -1.045 0.000 -0.011 1.074 0.000 0.000 0.033 0.019 -0.015 0.000 0.000 0.040 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.005 0.000 0.000 0.003 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.000 0.001 0.000 0.022 -0.040 0.000 -0.018 0.033 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.001 0.000 -0.015 -0.022 0.000 0.018 0.019 0.000 0.000 0.002 0.003 0.000 0.002 -0.003 0.000 -0.006 0.022 0.000 0.005 -0.015 0.000 0.000 -0.001 0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.23524 E6 (eV) : -5.7139 E8 (eV) : -6.5213 % E8 : 53.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1111.71122 1111.71122 1111.71122 Ewald -5071.56570 -7939.13477 -7549.30504 0.00000 0.00000 381.52169 Hartree 5964.50971 4056.65131 4331.94416 -0.00002 0.00008 327.23695 E(xc) -2506.85392 -2511.99186 -2510.34297 0.00015 0.00002 0.92071 Local -9085.74500 -4526.54465 -5105.41334 0.00122 -0.00011 -711.27029 n-local -685.93348 -694.30827 -690.72357 0.00214 0.00017 -2.51655 augment 155.20496 168.40313 162.74755 -0.00121 -0.00025 1.28789 Kinetic 10127.51939 10345.44439 10257.42260 0.06745 0.00377 3.35196 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.44212 -9.67948 -9.02852 0.00000 -0.00000 -0.32428 ------------------------------------------------------------------------------------- Total -0.59495 0.55102 -0.98791 0.00000 0.00000 0.20808 in kB -0.61370 0.56839 -1.01905 0.00000 0.00000 0.21464 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1553.22 direct lattice vectors reciprocal lattice vectors 19.987825155 0.000000000 -0.231547006 0.050086359 -0.062285803 0.004825709 9.993912578 8.027511516 -0.115773503 0.000000000 0.124571606 0.000000000 -0.933712908 0.000000000 9.691068860 0.001196705 0.000000000 0.103303092 length of vectors 19.989166277 12.819229043 9.735945534 0.080071543 0.124571606 0.103310023 FORCES acting on ions electron-ion (+dipol) 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-0.016900 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8506129836 eV energy without entropy= -688.8506129836 energy(sigma->0) = -688.85061298 d Force = 0.2583370E-02[ 0.923E-03, 0.424E-02] d Energy = 0.2177506E-02 0.406E-03 d Force = 0.3804812E+01[ 0.382E+01, 0.378E+01] d Ewald = 0.4307901E+01-0.503E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1441670E-02 (-0.2565259E+00) number of electron 560.0000029 magnetization augmentation part 35.1729809 magnetization free energy = -0.676613936870E+03 energy without entropy= -0.676613936870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5656459E-02 (-0.6349494E-02) number of electron 560.0000029 magnetization augmentation part 35.1725360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 0.8543 free energy = -0.676619593329E+03 energy without entropy= -0.676619593329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3496784E-03 (-0.9014563E-04) number of electron 560.0000029 magnetization augmentation part 35.1740767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 1.0365 2.0357 free energy = -0.676619243650E+03 energy without entropy= -0.676619243650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8710983E-04 (-0.1089904E-03) number of electron 560.0000029 magnetization augmentation part 35.1759402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.2306 1.0062 0.8453 free energy = -0.676619156540E+03 energy without entropy= -0.676619156540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4534348E-05 (-0.1858184E-04) number of electron 560.0000029 magnetization augmentation part 35.1752231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.4475 1.0903 1.0903 0.7894 free energy = -0.676619161075E+03 energy without entropy= -0.676619161075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2171466E-05 (-0.4491273E-05) number of electron 560.0000029 magnetization augmentation part 35.1752231 magnetization free energy = -0.676619158903E+03 energy without entropy= -0.676619158903E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6504 2 -35.6504 3 -35.3861 4 -35.3861 5 -35.2108 6 -35.2108 7 -35.2108 8 -35.2108 9 -39.1837 10 -40.1355 11 -39.1455 12 -39.1455 13 -39.0963 14 -39.0964 15 -39.0963 16 -39.0964 17 -95.0953 18 -95.0953 19 -95.0953 20 -95.0953 21 -94.9588 22 -94.9588 23 -94.9588 24 -94.9588 25 -94.0293 26 -94.0293 27 -94.1025 28 -94.1025 29 -93.3206 30 -93.3206 31 -93.3206 32 -93.3206 33 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25.28262 5.99050 6.23311 0.003967 -0.006975 0.003392 13.76230 5.99050 3.00051 -0.003967 -0.006975 -0.003392 22.80751 3.22020 2.49587 0.027813 -0.018038 0.012611 16.23741 3.22020 6.73774 -0.027813 -0.018038 -0.012611 6.24310 4.80641 6.85203 -0.027813 0.018038 -0.012611 12.81320 4.80641 2.61016 0.027813 0.018038 0.012611 13.19140 0.00000 7.76289 0.002830 0.000000 0.010077 5.86490 0.00000 1.69931 -0.002830 0.000000 -0.010077 12.25168 0.00000 9.06106 -0.004959 0.000000 0.025198 6.80462 0.00000 0.40113 0.004959 0.000000 -0.025198 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8536079022 eV energy without entropy= -688.8536079022 energy(sigma->0) = -688.85360790 d Force = 0.3081102E-02[ 0.166E-02, 0.450E-02] d Energy = 0.2994919E-02 0.862E-04 d Force =-0.2473251E+01[-0.248E+01,-0.247E+01] d Ewald =-0.1559044E+01-0.914E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002995 1 .order -0.003007 -0.004491 -0.001522 (g-gl).g = 0.744E-02 g.g = 0.139E-01 gl.gl = 0.135E-01 g(Force) = 0.133E-01 g(Stress)= 0.638E-03 ortho = 0.787E-03 gamma = 0.55124 trial = 0.31279 opt step = 0.47318 (harmonic = 0.47318) maximal distance =0.01335816 next E = -688.854010 (d E = -0.00340) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6217245E-03 (-0.6739103E-01) number of electron 560.0000031 magnetization augmentation part 35.1770803 magnetization free energy = -0.676618539350E+03 energy without entropy= -0.676618539350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1502391E-02 (-0.1683086E-02) number of electron 560.0000031 magnetization augmentation part 35.1767824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 0.8634 free energy = -0.676620041741E+03 energy without entropy= -0.676620041741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8863152E-04 (-0.2379154E-04) number of electron 560.0000031 magnetization augmentation part 35.1776261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 1.0356 2.0488 free energy = -0.676619953110E+03 energy without entropy= -0.676619953110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1982404E-04 (-0.2797168E-04) number of electron 560.0000031 magnetization augmentation part 35.1786033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.2433 0.9963 0.8653 free energy = -0.676619933286E+03 energy without entropy= -0.676619933286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8835195E-06 (-0.4755515E-05) number of electron 560.0000031 magnetization augmentation part 35.1786033 magnetization free energy = -0.676619934169E+03 energy without entropy= -0.676619934169E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6494 2 -35.6494 3 -35.3856 4 -35.3856 5 -35.2121 6 -35.2121 7 -35.2121 8 -35.2121 9 -39.1796 10 -40.1369 11 -39.1448 12 -39.1448 13 -39.0957 14 -39.0957 15 -39.0957 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6.63873 2.82724 -0.032979 -0.033173 0.006369 9.05082 6.63873 6.63633 0.032979 -0.033173 -0.006369 3.76866 2.03597 3.11488 -0.000136 -0.005891 -0.002329 15.28876 2.03597 6.34869 0.000136 -0.005891 0.002329 25.28327 5.99018 6.23516 0.000136 0.005891 0.002329 13.76317 5.99018 3.00135 -0.000136 0.005891 -0.002329 22.80870 3.21995 2.49743 0.042787 -0.020142 0.023094 16.23775 3.21995 6.73907 -0.042787 -0.020142 -0.023094 6.24324 4.80620 6.85260 -0.042787 0.020142 -0.023094 12.81419 4.80620 2.61096 0.042787 0.020142 0.023094 13.19075 0.00000 7.76477 -0.003407 -0.000000 0.011153 5.86667 0.00000 1.69879 0.003407 -0.000000 -0.011153 12.25100 0.00000 9.06289 -0.005284 -0.000000 0.029924 6.80642 0.00000 0.40067 0.005284 -0.000000 -0.029924 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8539787610 eV energy without entropy= -688.8539787610 energy(sigma->0) = -688.85397876 d Force = 0.4607960E-03[ 0.693E-04, 0.852E-03] d Energy = 0.3708588E-03 0.899E-04 d Force =-0.1271346E+01[-0.127E+01,-0.127E+01] d Ewald =-0.8021824E+00-0.469E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1110526E-02 (-0.2119014E+00) number of electron 560.0000033 magnetization augmentation part 35.1838767 magnetization free energy = -0.676621043812E+03 energy without entropy= -0.676621043812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4679699E-02 (-0.5304091E-02) number of electron 560.0000033 magnetization augmentation part 35.1783299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 0.8274 free energy = -0.676625723511E+03 energy without entropy= -0.676625723511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2747861E-03 (-0.7815776E-04) number of electron 560.0000033 magnetization augmentation part 35.1783027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 1.0283 1.9346 free energy = -0.676625448725E+03 energy without entropy= -0.676625448725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7229328E-04 (-0.9226189E-04) number of electron 560.0000033 magnetization augmentation part 35.1798887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 2.1524 1.0107 0.7763 free energy = -0.676625376432E+03 energy without entropy= -0.676625376432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3319394E-05 (-0.1515675E-04) number of electron 560.0000033 magnetization augmentation part 35.1797208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 2.4461 1.0607 1.0607 0.8050 free energy = -0.676625379751E+03 energy without entropy= -0.676625379751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2713903E-05 (-0.4254031E-05) number of electron 560.0000033 magnetization augmentation part 35.1797208 magnetization free energy = -0.676625377037E+03 energy without entropy= -0.676625377037E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6508 2 -35.6508 3 -35.3832 4 -35.3832 5 -35.2121 6 -35.2121 7 -35.2121 8 -35.2121 9 -39.1834 10 -40.1433 11 -39.1427 12 -39.1427 13 -39.0964 14 -39.0964 15 -39.0964 16 -39.0964 17 -95.0912 18 -95.0912 19 -95.0912 20 -95.0912 21 -94.9585 22 -94.9585 23 -94.9585 24 -94.9585 25 -94.0331 26 -94.0331 27 -94.1072 28 -94.1072 29 -93.3221 30 -93.3221 31 -93.3221 32 -93.3221 33 -74.5018 34 -74.5018 35 -74.5018 36 -74.5018 37 -74.5149 38 -74.5150 39 -74.5149 40 -74.5150 41 -74.6116 42 -74.6116 43 -74.6116 44 -74.6116 45 -74.7624 46 -74.7624 47 -74.7624 48 -74.7624 49 -74.6897 50 -74.6897 51 -74.6897 52 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----------------------------------------------------------------------------------------------- -.114E-09 -.174E-09 -.109E-09 -.259E-12 -.110E-12 0.185E-12 0.435E-13 -.142E-13 0.160E-13 -.479E-11 0.338E-11 0.969E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42534 0.00000 3.98591 0.001875 -0.000000 -0.023860 5.63521 0.00000 5.47858 -0.001875 -0.000000 0.023860 2.86310 0.00000 8.87614 0.015180 -0.000000 0.028286 16.19745 0.00000 0.58835 -0.015180 -0.000000 -0.028286 23.08315 4.92028 7.95661 -0.009783 0.007297 -0.016546 15.96888 4.92028 1.28246 0.009783 0.007297 0.016546 5.97314 3.10616 1.39517 0.009783 -0.007297 0.016546 13.08741 3.10616 8.06932 -0.009783 -0.007297 -0.016546 9.53028 0.00000 4.73225 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.53241 4.01322 4.78860 -0.000000 -0.000000 0.000000 14.52814 4.01322 4.67589 -0.000000 -0.000000 0.000000 19.78084 3.97484 2.19061 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20.64143 6.27465 2.42109 0.003005 -0.005390 -0.014919 18.41060 6.27465 6.81798 -0.003005 -0.005390 0.014919 8.41486 1.75180 6.93069 -0.003005 0.005390 0.014919 10.64569 1.75180 2.53380 0.003005 0.005390 -0.014919 20.47413 1.68324 5.91310 0.030156 -0.005789 0.019880 18.57790 1.68324 3.32598 -0.030156 -0.005789 -0.019880 8.58216 6.34320 3.43869 -0.030156 0.005789 -0.019880 10.47839 6.34320 6.02581 0.030156 0.005789 0.019880 19.04694 1.38588 6.51945 0.001203 0.004272 0.004389 20.00509 1.38588 2.71962 -0.001203 0.004272 -0.004389 10.00935 6.64057 2.83233 -0.001203 -0.004272 -0.004389 9.05120 6.64057 6.63216 0.001203 -0.004272 0.004389 3.76998 2.03591 3.11463 0.004745 0.004368 0.002705 15.29057 2.03591 6.34986 -0.004745 0.004368 -0.002705 25.28631 5.99053 6.23715 -0.004745 -0.004368 -0.002705 13.76572 5.99053 3.00192 0.004745 -0.004368 0.002705 22.81333 3.21961 2.49924 0.030975 -0.010955 0.019733 16.23870 3.21961 6.73983 -0.030975 -0.010955 -0.019733 6.24296 4.80683 6.85254 -0.030975 0.010955 -0.019733 12.81759 4.80683 2.61195 0.030975 0.010955 0.019733 13.19033 0.00000 7.76716 -0.024622 -0.000000 0.014571 5.87022 0.00000 1.69733 0.024622 -0.000000 -0.014571 12.25036 0.00000 9.06547 -0.007622 -0.000000 0.013922 6.81019 0.00000 0.39902 0.007622 -0.000000 -0.013922 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8566798938 eV energy without entropy= -688.8566798938 energy(sigma->0) = -688.85667989 d Force = 0.2595138E-02[ 0.184E-02, 0.335E-02] d Energy = 0.2701133E-02-0.106E-03 d Force =-0.1184120E+01[-0.119E+01,-0.118E+01] d Ewald =-0.1540048E+01 0.356E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002701 1 .order -0.002675 -0.003438 -0.001911 (g-gl).g = 0.112E-01 g.g = 0.101E-01 gl.gl = 0.139E-01 g(Force) = 0.937E-02 g(Stress)= 0.768E-03 ortho =-0.210E-03 gamma = 0.80480 trial = 0.34487 opt step = 0.77622 (harmonic = 0.77622) maximal distance =0.01745517 next E = -688.857848 (d E = -0.00387) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2097167E-02 (-0.3316002E+00) number of electron 560.0000031 magnetization augmentation part 35.1867012 magnetization free energy = -0.676623282584E+03 energy without entropy= -0.676623282584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7296147E-02 (-0.8258544E-02) number of electron 560.0000031 magnetization augmentation part 35.1799641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 0.8283 free energy = -0.676630578732E+03 energy without entropy= -0.676630578732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4222914E-03 (-0.1230424E-03) number of electron 560.0000031 magnetization augmentation part 35.1799141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 1.0282 1.9456 free energy = -0.676630156440E+03 energy without entropy= -0.676630156440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1150765E-03 (-0.1432145E-03) number of electron 560.0000031 magnetization augmentation part 35.1818093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.1668 1.0120 0.7654 free energy = -0.676630041364E+03 energy without entropy= -0.676630041364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6361865E-05 (-0.2399155E-04) number of electron 560.0000031 magnetization augmentation part 35.1816583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 2.4429 1.0559 1.0559 0.8056 free energy = -0.676630047726E+03 energy without entropy= -0.676630047726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4821617E-05 (-0.6777824E-05) number of electron 560.0000031 magnetization augmentation part 35.1816583 magnetization free energy = -0.676630042904E+03 energy without entropy= -0.676630042904E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6530 2 -35.6530 3 -35.3799 4 -35.3799 5 -35.2116 6 -35.2116 7 -35.2116 8 -35.2116 9 -39.1890 10 -40.1509 11 -39.1400 12 -39.1400 13 -39.0975 14 -39.0975 15 -39.0975 16 -39.0975 17 -95.0896 18 -95.0896 19 -95.0896 20 -95.0896 21 -94.9581 22 -94.9581 23 -94.9581 24 -94.9581 25 -94.0368 26 -94.0368 27 -94.1145 28 -94.1145 29 -93.3218 30 -93.3218 31 -93.3218 32 -93.3218 33 -74.5143 34 -74.5143 35 -74.5143 36 -74.5143 37 -74.5108 38 -74.5108 39 -74.5108 40 -74.5108 41 -74.6091 42 -74.6091 43 -74.6091 44 -74.6091 45 -74.7681 46 -74.7681 47 -74.7681 48 -74.7681 49 -74.6876 50 -74.6876 51 -74.6876 52 -74.6876 53 -74.5834 54 -74.5834 55 -74.5834 56 -74.5834 57 -74.6528 58 -74.6528 59 -74.6528 60 -74.6528 61 -74.2551 62 -74.2551 63 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0.158E-09 0.853E-13 -.330E-12 -.199E-12 -.222E-13 0.000E+00 0.124E-13 0.931E-11 -.109E-10 0.865E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42603 0.00000 3.98538 0.002381 0.000000 -0.023607 5.63844 0.00000 5.48027 -0.002381 0.000000 0.023607 2.86666 0.00000 8.87976 0.013160 0.000000 0.029848 16.19780 0.00000 0.58589 -0.013160 0.000000 -0.029848 23.08696 4.92027 7.95780 -0.009261 0.007356 -0.016916 15.97205 4.92027 1.28449 0.009261 0.007356 0.016916 5.97478 3.10654 1.39617 0.009261 -0.007356 0.016916 13.08969 3.10654 8.06948 -0.009261 -0.007356 -0.016916 9.53223 0.00000 4.73282 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.53360 4.01341 4.78866 -0.000000 0.000000 -0.000000 14.53087 4.01341 4.67698 -0.000000 0.000000 -0.000000 19.78435 3.97324 2.19153 -0.004906 -0.012753 0.008275 19.27466 3.97324 7.05075 0.004906 -0.012753 -0.008275 9.27738 4.05357 7.16243 0.004906 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0.00000 1.69551 0.050843 0.000000 -0.018781 12.24955 0.00000 9.06870 -0.010437 0.000000 -0.005487 6.81491 0.00000 0.39695 0.010437 0.000000 0.005487 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8579247905 eV energy without entropy= -688.8579247905 energy(sigma->0) = -688.85792479 d Force = 0.1130319E-02[-0.385E-04, 0.230E-02] d Energy = 0.1244897E-02-0.115E-03 d Force =-0.1485716E+01[-0.149E+01,-0.148E+01] d Ewald =-0.1930683E+01 0.445E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3832928E-02 (-0.1760706E+00) number of electron 560.0000026 magnetization augmentation part 35.1893020 magnetization free energy = -0.676633880654E+03 energy without entropy= -0.676633880654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3837970E-02 (-0.4566153E-02) number of electron 560.0000026 magnetization augmentation part 35.1784913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 0.8584 free energy = -0.676637718624E+03 energy without entropy= -0.676637718624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2475711E-03 (-0.7979070E-04) number of electron 560.0000026 magnetization augmentation part 35.1759921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 1.0553 1.7857 free energy = -0.676637471052E+03 energy without entropy= -0.676637471052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5883792E-04 (-0.6669580E-04) number of electron 560.0000026 magnetization augmentation part 35.1770662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.0640 1.0849 0.8973 free energy = -0.676637412215E+03 energy without entropy= -0.676637412215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2141984E-05 (-0.1104153E-04) number of electron 560.0000026 magnetization augmentation part 35.1775450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.3605 1.1219 1.1219 0.7993 free energy = -0.676637414357E+03 energy without entropy= -0.676637414357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.1446839E-05 (-0.2043972E-05) number of electron 560.0000026 magnetization augmentation part 35.1775450 magnetization free energy = -0.676637412910E+03 energy without entropy= -0.676637412910E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6553 2 -35.6553 3 -35.3812 4 -35.3812 5 -35.2131 6 -35.2131 7 -35.2131 8 -35.2131 9 -39.1910 10 -40.1590 11 -39.1427 12 -39.1427 13 -39.0959 14 -39.0959 15 -39.0959 16 -39.0959 17 -95.0912 18 -95.0912 19 -95.0912 20 -95.0912 21 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0.015105 0.013071 0.011258 15.29505 2.03627 6.35230 -0.015105 0.013071 -0.011258 25.29398 5.99193 6.24126 -0.015105 -0.013071 -0.011258 13.77212 5.99193 3.00318 0.015105 -0.013071 0.011258 22.82485 3.21932 2.50319 -0.010244 0.010798 0.003584 16.24124 3.21932 6.74125 0.010244 0.010798 -0.003584 6.24231 4.80888 6.85230 0.010244 -0.010798 -0.003584 12.82592 4.80888 2.61423 -0.010244 -0.010798 0.003584 13.18919 0.00000 7.77274 -0.040582 0.000000 0.014473 5.87904 0.00000 1.69379 0.040582 0.000000 -0.014473 12.24920 0.00000 9.07122 -0.010591 0.000000 -0.012103 6.81903 0.00000 0.39531 0.010591 0.000000 0.012103 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8607688165 eV energy without entropy= -688.8607688165 energy(sigma->0) = -688.86076882 d Force = 0.2575777E-02[ 0.179E-02, 0.336E-02] d Energy = 0.2844026E-02-0.268E-03 d Force = 0.2609679E+01[ 0.261E+01, 0.261E+01] d Ewald = 0.6946473E+00 0.192E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002844 1 .order -0.002803 -0.003640 -0.001966 (g-gl).g = 0.124E-01 g.g = 0.131E-01 gl.gl = 0.101E-01 g(Force) = 0.123E-01 g(Stress)= 0.803E-03 ortho = 0.860E-04 gamma = 1.21982 trial = 0.27544 opt step = 0.52828 (harmonic = 0.59896) maximal distance =0.01361080 next E = -688.861703 (d E = -0.00378) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2361394E-02 (-0.1483013E+00) number of electron 560.0000021 magnetization augmentation part 35.1849321 magnetization free energy = -0.676639775750E+03 energy without entropy= -0.676639775750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3214422E-02 (-0.3835440E-02) number of electron 560.0000021 magnetization augmentation part 35.1750832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8594 0.8594 free energy = -0.676642990172E+03 energy without entropy= -0.676642990172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2138421E-03 (-0.6737443E-04) number of electron 560.0000021 magnetization augmentation part 35.1728213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 1.0547 1.7859 free energy = -0.676642776330E+03 energy without entropy= -0.676642776330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5227414E-04 (-0.5725534E-04) number of electron 560.0000021 magnetization augmentation part 35.1738138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 2.0633 1.0788 0.8947 free energy = -0.676642724055E+03 energy without entropy= -0.676642724055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1345354E-05 (-0.9491662E-05) number of electron 560.0000021 magnetization augmentation part 35.1738138 magnetization free energy = -0.676642725401E+03 energy without entropy= -0.676642725401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6574 2 -35.6574 3 -35.3829 4 -35.3829 5 -35.2148 6 -35.2148 7 -35.2148 8 -35.2148 9 -39.1925 10 -40.1664 11 -39.1454 12 -39.1454 13 -39.0945 14 -39.0945 15 -39.0945 16 -39.0945 17 -95.0923 18 -95.0923 19 -95.0923 20 -95.0923 21 -94.9648 22 -94.9648 23 -94.9648 24 -94.9648 25 -94.0472 26 -94.0472 27 -94.1302 28 -94.1302 29 -93.3193 30 -93.3193 31 -93.3193 32 -93.3193 33 -74.5059 34 -74.5059 35 -74.5059 36 -74.5059 37 -74.5187 38 -74.5187 39 -74.5187 40 -74.5187 41 -74.6067 42 -74.6067 43 -74.6067 44 -74.6067 45 -74.7700 46 -74.7700 47 -74.7700 48 -74.7700 49 -74.6960 50 -74.6960 51 -74.6960 52 -74.6960 53 -74.5859 54 -74.5859 55 -74.5859 56 -74.5859 57 -74.6492 58 -74.6492 59 -74.6492 60 -74.6492 61 -74.2719 62 -74.2719 63 -74.2719 64 -74.2719 65 -75.6128 66 -75.6128 67 -74.9334 68 -74.9334 69 -75.2935 70 -75.2935 71 -75.2935 72 -75.2935 73 -74.9049 74 -74.9049 75 -74.9049 76 -74.9049 77 -74.9836 78 -74.9836 79 -74.9836 80 -74.9836 81 -75.1378 82 -75.1378 83 -75.1378 84 -75.1378 85 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2.72683 9.29425 0.033584 0.006308 -0.002223 21.94826 2.72683 -0.04783 -0.033584 0.006308 0.002223 11.94781 5.30265 0.06263 -0.033584 -0.006308 0.002223 7.12389 5.30265 9.40471 0.033584 -0.006308 -0.002223 4.10320 0.00000 2.58690 -0.012024 -0.000000 -0.010977 14.96850 0.00000 6.88043 0.012024 -0.000000 0.010977 2.03824 0.00000 5.75059 0.000653 -0.000000 0.001375 17.03346 0.00000 3.71675 -0.000653 -0.000000 -0.001375 23.58325 6.23554 1.08655 -0.012908 0.004490 -0.009643 15.48936 6.23554 8.15987 0.012908 0.004490 0.009643 5.48891 1.79395 8.27033 0.012908 -0.004490 0.009643 13.58280 1.79395 1.19701 -0.012908 -0.004490 -0.009643 20.48457 3.73189 8.69080 0.032386 -0.025340 0.006599 18.58803 3.73189 0.55562 -0.032386 -0.025340 -0.006599 8.58758 4.29760 0.66608 -0.032386 0.025340 -0.006599 10.48412 4.29760 8.80126 0.032386 0.025340 0.006599 21.04562 4.18834 3.85468 -0.012987 -0.025569 -0.015595 18.02698 4.18834 5.39174 0.012987 -0.025569 0.015595 8.02653 3.84115 5.50220 0.012987 0.025569 0.015595 11.04517 3.84115 3.96514 -0.012987 0.025569 -0.015595 20.88747 5.00883 6.13589 -0.000366 0.016293 -0.035764 18.18513 5.00883 3.11054 0.000366 0.016293 0.035764 8.18468 3.02065 3.22100 0.000366 -0.016293 0.035764 10.88702 3.02065 6.24634 -0.000366 -0.016293 -0.035764 20.99474 6.58992 4.25059 -0.006791 -0.013141 0.015113 18.07786 6.58992 4.99583 0.006791 -0.013141 -0.015113 8.07741 1.43957 5.10629 0.006791 0.013141 -0.015113 10.99429 1.43957 4.36105 -0.006791 0.013141 0.015113 20.50080 1.35692 9.30665 0.001000 -0.042978 -0.029547 18.57180 1.35692 -0.06023 -0.001000 -0.042978 0.029547 8.57135 6.67256 0.05023 -0.001000 0.042978 0.029547 10.50035 6.67256 9.41711 0.001000 0.042978 -0.029547 21.50067 3.07224 1.33698 0.010342 0.020408 0.025082 17.57193 3.07224 7.90945 -0.010342 0.020408 -0.025082 7.57148 4.95725 8.01990 -0.010342 -0.020408 -0.025082 11.50022 4.95725 1.44743 0.010342 -0.020408 0.025082 22.93775 5.33511 4.88156 -0.002925 0.003254 -0.003331 16.13485 5.33511 4.36487 0.002925 0.003254 0.003331 6.13440 2.69438 4.47532 0.002925 -0.003254 0.003331 12.93730 2.69438 4.99201 -0.002925 -0.003254 -0.003331 3.41775 2.68517 0.09908 -0.005820 0.010057 -0.001481 15.65395 2.68517 9.36826 0.005820 0.010057 0.001481 25.65440 5.34432 9.25780 0.005820 -0.010057 0.001481 13.41820 5.34432 -0.01138 -0.005820 -0.010057 -0.001481 1.04945 0.00000 2.84036 0.000877 -0.000000 -0.007357 18.02225 0.00000 6.62698 -0.000877 -0.000000 0.007357 10.02559 0.00000 6.72355 0.012953 -0.000000 0.014842 9.04611 0.00000 2.74379 -0.012953 -0.000000 -0.014842 3.64068 2.70382 6.14144 -0.043845 -0.014271 -0.014081 15.43102 2.70382 3.32590 0.043845 -0.014271 0.014081 25.43147 5.32567 3.21544 0.043845 0.014271 0.014081 13.64113 5.32567 6.03098 -0.043845 0.014271 -0.014081 20.52247 5.83930 1.55026 0.011731 -0.013972 -0.017131 18.55013 5.83930 7.69617 -0.011731 -0.013972 0.017131 8.54968 2.19019 7.80662 -0.011731 0.013972 0.017131 10.52202 2.19019 1.66071 0.011731 0.013972 -0.017131 19.70564 2.10400 6.32756 0.008788 -0.009351 -0.012796 19.36696 2.10400 2.91886 -0.008788 -0.009351 0.012796 9.36651 5.92549 3.02932 -0.008788 0.009351 0.012796 9.70519 5.92549 6.43802 0.008788 0.009351 -0.012796 3.66534 3.01340 3.21807 0.015683 -0.039616 0.007619 15.40636 3.01340 6.24927 -0.015683 -0.039616 -0.007619 25.40681 5.01609 6.13881 -0.015683 0.039616 -0.007619 13.66579 5.01609 3.10761 0.015683 0.039616 0.007619 12.24811 0.00000 8.09187 -0.008694 -0.000000 0.027258 6.82359 0.00000 1.37547 0.008694 -0.000000 -0.027258 1.91666 0.00000 2.36599 -0.015141 -0.000000 0.012264 17.15504 0.00000 7.10134 0.015141 -0.000000 -0.012264 1.34898 0.00000 3.79375 -0.028240 -0.000000 0.003395 17.72272 0.00000 5.67359 0.028240 -0.000000 -0.003395 10.93559 0.00000 7.14071 -0.024024 -0.000000 -0.006786 8.13611 0.00000 2.32663 0.024024 -0.000000 0.006786 9.43376 0.00000 7.49513 -0.048212 -0.000000 0.006240 9.63794 0.00000 1.97221 0.048212 -0.000000 -0.006240 4.22058 2.36075 6.88798 0.035968 0.006903 0.019851 14.85112 2.36075 2.57936 -0.035968 0.006903 -0.019851 24.85157 5.66874 2.46890 -0.035968 -0.006903 -0.019851 14.22103 5.66874 6.77752 0.035968 -0.006903 0.019851 3.02399 1.97635 5.89329 0.063279 0.030043 0.026693 16.04771 1.97635 3.57405 -0.063279 0.030043 -0.026693 26.04816 6.05314 3.46359 -0.063279 -0.030043 -0.026693 13.02444 6.05314 5.78283 0.063279 -0.030043 0.026693 21.43691 5.80399 1.17329 -0.015292 0.008365 0.007807 17.63569 5.80399 8.07313 0.015292 0.008365 -0.007807 7.63524 2.22550 8.18359 0.015292 -0.008365 -0.007807 11.43646 2.22550 1.28375 -0.015292 -0.008365 0.007807 20.65331 6.27571 2.42606 0.008769 -0.005521 -0.003554 18.41929 6.27571 6.82036 -0.008769 -0.005521 0.003554 8.41884 1.75378 6.93082 -0.008769 0.005521 0.003554 10.65286 1.75378 2.53652 0.008769 0.005521 -0.003554 20.48702 1.68083 5.92254 0.019359 0.009938 0.031103 18.58558 1.68083 3.32388 -0.019359 0.009938 -0.031103 8.58513 6.34865 3.43434 -0.019359 -0.009938 -0.031103 10.48657 6.34865 6.03300 0.019359 -0.009938 0.031103 19.05247 1.38066 6.50923 0.007692 0.034352 0.006262 20.02013 1.38066 2.73719 -0.007692 0.034352 -0.006262 10.01968 6.64883 2.84765 -0.007692 -0.034352 -0.006262 9.05202 6.64883 6.61969 0.007692 -0.034352 0.006262 3.77462 2.03668 3.11415 0.018971 0.009541 0.013379 15.29708 2.03668 6.35319 -0.018971 0.009541 -0.013379 25.29753 5.99281 6.24274 -0.018971 -0.009541 -0.013379 13.77507 5.99281 3.00369 0.018971 -0.009541 0.013379 22.83012 3.21944 2.50473 -0.034607 0.020215 -0.007365 16.24248 3.21944 6.74169 0.034607 0.020215 0.007365 6.24203 4.81005 6.85215 0.034607 -0.020215 0.007365 12.82967 4.81005 2.61519 -0.034607 -0.020215 -0.007365 13.18864 0.00000 7.77512 -0.031153 -0.000000 0.010528 5.88306 0.00000 1.69222 0.031153 -0.000000 -0.010528 12.24888 0.00000 9.07353 -0.010670 -0.000000 -0.018028 6.82282 0.00000 0.39381 0.010670 -0.000000 0.018028 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8619303295 eV energy without entropy= -688.8619303295 energy(sigma->0) = -688.86193033 d Force = 0.1014058E-02[ 0.384E-03, 0.164E-02] d Energy = 0.1161513E-02-0.147E-03 d Force = 0.2388698E+01[ 0.239E+01, 0.239E+01] d Ewald = 0.6306187E+00 0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1169844E-02 (-0.1830140E-01) number of electron 560.0000019 magnetization augmentation part 35.1766104 magnetization free energy = -0.676643893900E+03 energy without entropy= -0.676643893900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4066570E-03 (-0.4827819E-03) number of electron 560.0000019 magnetization augmentation part 35.1732721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 0.8741 free energy = -0.676644300557E+03 energy without entropy= -0.676644300557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2552431E-04 (-0.8321193E-05) number of electron 560.0000019 magnetization augmentation part 35.1726346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 1.0466 1.8139 free energy = -0.676644275033E+03 energy without entropy= -0.676644275033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5723756E-05 (-0.6928256E-05) number of electron 560.0000019 magnetization augmentation part 35.1726346 magnetization free energy = -0.676644269309E+03 energy without entropy= -0.676644269309E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6584 2 -35.6584 3 -35.3837 4 -35.3837 5 -35.2156 6 -35.2156 7 -35.2156 8 -35.2156 9 -39.1928 10 -40.1693 11 -39.1466 12 -39.1466 13 -39.0936 14 -39.0936 15 -39.0936 16 -39.0936 17 -95.0927 18 -95.0927 19 -95.0927 20 -95.0927 21 -94.9659 22 -94.9659 23 -94.9659 24 -94.9659 25 -94.0491 26 -94.0491 27 -94.1334 28 -94.1334 29 -93.3191 30 -93.3191 31 -93.3191 32 -93.3191 33 -74.5046 34 -74.5046 35 -74.5046 36 -74.5046 37 -74.5191 38 -74.5191 39 -74.5191 40 -74.5191 41 -74.6061 42 -74.6061 43 -74.6061 44 -74.6061 45 -74.7704 46 -74.7704 47 -74.7704 48 -74.7704 49 -74.6972 50 -74.6972 51 -74.6972 52 -74.6972 53 -74.5863 54 -74.5863 55 -74.5863 56 -74.5863 57 -74.6490 58 -74.6490 59 -74.6490 60 -74.6490 61 -74.2745 62 -74.2745 63 -74.2745 64 -74.2745 65 -75.6152 66 -75.6152 67 -74.9336 68 -74.9336 69 -75.2943 70 -75.2943 71 -75.2943 72 -75.2943 73 -74.9033 74 -74.9033 75 -74.9033 76 -74.9033 77 -74.9847 78 -74.9847 79 -74.9847 80 -74.9847 81 -75.1406 82 -75.1406 83 -75.1406 84 -75.1406 85 -75.0736 86 -75.0736 87 -39.0697 88 -39.0697 89 -38.8592 90 -38.8592 91 -38.0562 92 -38.0562 93 -38.9973 94 -38.9973 95 -38.3948 96 -38.3948 97 -38.3948 98 -38.3948 99 -38.9557 100 -38.9558 101 -38.9557 102 -38.9558 103 -38.3093 104 -38.3094 105 -38.3093 106 -38.3094 107 -38.5635 108 -38.5635 109 -38.5635 110 -38.5635 111 -38.8217 112 -38.8217 113 -38.8217 114 -38.8217 115 -38.4013 116 -38.4013 117 -38.4013 118 -38.4013 119 -38.7191 120 -38.7190 121 -38.7191 122 -38.7190 123 -38.3617 124 -38.3616 125 -38.3617 126 -38.3616 127 -38.5882 128 -38.5882 129 -38.7380 130 -38.7380 E-fermi : -0.2295 XC(G=0): -8.4435 alpha+bet : -7.5793 Fermi energy: -0.2295251105 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 152 -5.4579 2.00000 153 -5.3929 2.00000 154 -5.3833 2.00000 155 -5.1615 2.00000 156 -5.0990 2.00000 157 -5.0796 2.00000 158 -4.8844 2.00000 159 -4.8716 2.00000 160 -4.8604 2.00000 161 -4.6681 2.00000 162 -4.6492 2.00000 163 -4.4708 2.00000 164 -4.4654 2.00000 165 -4.3907 2.00000 166 -4.3380 2.00000 167 -4.2937 2.00000 168 -4.2854 2.00000 169 -3.9124 2.00000 170 -3.8147 2.00000 171 -3.7341 2.00000 172 -3.7215 2.00000 173 -3.7066 2.00000 174 -3.6201 2.00000 175 -3.6050 2.00000 176 -3.5970 2.00000 177 -3.5911 2.00000 178 -3.5628 2.00000 179 -3.5574 2.00000 180 -3.5544 2.00000 181 -3.5352 2.00000 182 -3.4866 2.00000 183 -3.3980 2.00000 184 -3.3979 2.00000 185 -3.3453 2.00000 186 -3.3358 2.00000 187 -3.3094 2.00000 188 -3.2821 2.00000 189 -3.2539 2.00000 190 -3.2095 2.00000 191 -3.1720 2.00000 192 -3.1516 2.00000 193 -3.1392 2.00000 194 -3.1241 2.00000 195 -3.0999 2.00000 196 -3.0668 2.00000 197 -3.0544 2.00000 198 -2.9874 2.00000 199 -2.9731 2.00000 200 -2.9584 2.00000 201 -2.9227 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8.41927 1.75403 6.93089 -0.009863 0.003983 -0.000329 10.65364 1.75403 2.53673 0.009863 0.003983 0.000329 20.48844 1.68063 5.92353 0.020850 0.010581 0.030945 18.58645 1.68063 3.32359 -0.020850 0.010581 -0.030945 8.58546 6.34931 3.43384 -0.020850 -0.010581 -0.030945 10.48746 6.34931 6.03378 0.020850 -0.010581 0.030945 19.05306 1.38011 6.50821 0.015419 0.045400 0.004592 20.02182 1.38011 2.73890 -0.015419 0.045400 -0.004592 10.02084 6.64983 2.84916 -0.015419 -0.045400 -0.004592 9.05208 6.64983 6.61847 0.015419 -0.045400 0.004592 3.77512 2.03682 3.11412 0.020334 0.008467 0.014105 15.29780 2.03682 6.35351 -0.020334 0.008467 -0.014105 25.29878 5.99312 6.24325 -0.020334 -0.008467 -0.014105 13.77611 5.99312 3.00386 0.020334 -0.008467 0.014105 22.83197 3.21948 2.50528 -0.043198 0.023562 -0.011253 16.24292 3.21948 6.74184 0.043198 0.023562 0.011253 6.24193 4.81046 6.85210 0.043198 -0.023562 0.011253 12.83098 4.81046 2.61553 -0.043198 -0.023562 -0.011253 13.18844 0.00000 7.77596 -0.028236 -0.000000 0.009375 5.88448 0.00000 1.69167 0.028236 -0.000000 -0.009375 12.24877 0.00000 9.07434 -0.010766 -0.000000 -0.020776 6.82415 0.00000 0.39328 0.010766 -0.000000 0.020776 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8620151819 eV energy without entropy= -688.8620151819 energy(sigma->0) = -688.86201518 d Force = 0.1616219E-04[-0.103E-03, 0.135E-03] d Energy = 0.8485244E-04-0.687E-04 d Force = 0.8384073E+00[ 0.838E+00, 0.839E+00] d Ewald = 0.2201466E+00 0.618E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3738364E-02 (-0.1613449E+00) number of electron 560.0000015 magnetization augmentation part 35.1842041 magnetization free energy = -0.676648013397E+03 energy without entropy= -0.676648013397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3390938E-02 (-0.4237120E-02) number of electron 560.0000015 magnetization augmentation part 35.1730613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 0.8895 free energy = -0.676651404335E+03 energy without entropy= -0.676651404335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2429657E-03 (-0.7689616E-04) number of electron 560.0000015 magnetization augmentation part 35.1707083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 1.0485 1.8201 free energy = -0.676651161369E+03 energy without entropy= -0.676651161369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5114672E-04 (-0.6252259E-04) number of electron 560.0000015 magnetization augmentation part 35.1720109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.1034 0.9999 0.9608 free energy = -0.676651110222E+03 energy without entropy= -0.676651110222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9201904E-06 (-0.9220096E-05) number of electron 560.0000015 magnetization augmentation part 35.1720109 magnetization free energy = -0.676651111143E+03 energy without entropy= -0.676651111143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6613 2 -35.6613 3 -35.3818 4 -35.3818 5 -35.2185 6 -35.2185 7 -35.2185 8 -35.2185 9 -39.1946 10 -40.1691 11 -39.1514 12 -39.1514 13 -39.0968 14 -39.0968 15 -39.0968 16 -39.0968 17 -95.0947 18 -95.0947 19 -95.0947 20 -95.0947 21 -94.9696 22 -94.9696 23 -94.9696 24 -94.9696 25 -94.0493 26 -94.0493 27 -94.1337 28 -94.1337 29 -93.3205 30 -93.3205 31 -93.3205 32 -93.3205 33 -74.5129 34 -74.5129 35 -74.5129 36 -74.5129 37 -74.5161 38 -74.5161 39 -74.5161 40 -74.5161 41 -74.6158 42 -74.6158 43 -74.6158 44 -74.6158 45 -74.7670 46 -74.7670 47 -74.7670 48 -74.7670 49 -74.6963 50 -74.6963 51 -74.6963 52 -74.6963 53 -74.5907 54 -74.5907 55 -74.5907 56 -74.5907 57 -74.6526 58 -74.6526 59 -74.6526 60 -74.6526 61 -74.2748 62 -74.2748 63 -74.2748 64 -74.2748 65 -75.6124 66 -75.6124 67 -74.9391 68 -74.9391 69 -75.2958 70 -75.2958 71 -75.2958 72 -75.2958 73 -74.9025 74 -74.9025 75 -74.9025 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0.000000 -0.009826 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8642586022 eV energy without entropy= -688.8642586022 energy(sigma->0) = -688.86425860 d Force = 0.2089331E-02[ 0.128E-02, 0.289E-02] d Energy = 0.2243420E-02-0.154E-03 d Force = 0.1623101E+01[ 0.162E+01, 0.163E+01] d Ewald =-0.3765610E+00 0.200E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002243 1 .order -0.002124 -0.002971 -0.001276 (g-gl).g = 0.982E-02 g.g = 0.934E-02 gl.gl = 0.131E-01 g(Force) = 0.928E-02 g(Stress)= 0.618E-04 ortho =-0.939E-03 gamma = 0.74898 trial = 0.34379 opt step = 0.50352 (harmonic = 0.60282) maximal distance =0.00952287 next E = -688.864567 (d E = -0.00255) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1842066E-02 (-0.3478019E-01) number of electron 560.0000014 magnetization augmentation part 35.1773854 magnetization free energy = -0.676652952289E+03 energy without entropy= -0.676652952289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7507269E-03 (-0.9278003E-03) number of electron 560.0000014 magnetization augmentation part 35.1723555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9005 0.9005 free energy = -0.676653703016E+03 energy without entropy= -0.676653703016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5006146E-04 (-0.1653484E-04) number of electron 560.0000014 magnetization augmentation part 35.1714131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 1.0419 1.8437 free energy = -0.676653652954E+03 energy without entropy= -0.676653652954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9377523E-05 (-0.1319988E-04) number of electron 560.0000014 magnetization augmentation part 35.1720672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.1180 0.9897 0.9897 free energy = -0.676653643577E+03 energy without entropy= -0.676653643577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.7404087E-06 (-0.1940542E-05) number of electron 560.0000014 magnetization augmentation part 35.1720672 magnetization free energy = -0.676653642836E+03 energy without entropy= -0.676653642836E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6631 2 -35.6631 3 -35.3805 4 -35.3805 5 -35.2203 6 -35.2203 7 -35.2203 8 -35.2203 9 -39.1957 10 -40.1685 11 -39.1538 12 -39.1538 13 -39.0984 14 -39.0984 15 -39.0984 16 -39.0984 17 -95.0961 18 -95.0961 19 -95.0961 20 -95.0961 21 -94.9713 22 -94.9713 23 -94.9713 24 -94.9713 25 -94.0494 26 -94.0494 27 -94.1342 28 -94.1342 29 -93.3214 30 -93.3214 31 -93.3214 32 -93.3214 33 -74.5167 34 -74.5167 35 -74.5167 36 -74.5167 37 -74.5149 38 -74.5150 39 -74.5149 40 -74.5150 41 -74.6204 42 -74.6204 43 -74.6204 44 -74.6204 45 -74.7658 46 -74.7658 47 -74.7658 48 -74.7658 49 -74.6960 50 -74.6960 51 -74.6960 52 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-0.007955 12.83538 4.81189 2.61711 -0.014453 -0.012342 0.007955 13.18695 0.00000 7.78017 -0.002486 0.000000 0.001318 5.89111 0.00000 1.68929 0.002486 0.000000 -0.001318 12.24812 0.00000 9.07767 -0.010083 0.000000 0.023602 6.82994 0.00000 0.39178 0.010083 0.000000 -0.023602 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8646549859 eV energy without entropy= -688.8646549859 energy(sigma->0) = -688.86465499 d Force = 0.4017971E-03[ 0.207E-03, 0.597E-03] d Energy = 0.3963837E-03 0.541E-05 d Force = 0.7525378E+00[ 0.752E+00, 0.753E+00] d Ewald =-0.1767008E+00 0.929E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3857275E-02 (-0.1458013E+00) number of electron 560.0000011 magnetization augmentation part 35.1822391 magnetization free energy = -0.676657500852E+03 energy without entropy= -0.676657500852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2959353E-02 (-0.3695337E-02) number of electron 560.0000011 magnetization augmentation part 35.1731410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8200 0.8200 free energy = -0.676660460205E+03 energy without entropy= -0.676660460205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1908410E-03 (-0.6931088E-04) number of electron 560.0000011 magnetization augmentation part 35.1725606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 1.0442 1.7533 free energy = -0.676660269364E+03 energy without entropy= -0.676660269364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5233954E-04 (-0.6120509E-04) number of electron 560.0000011 magnetization augmentation part 35.1741604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.1192 0.9825 0.8141 free energy = -0.676660217025E+03 energy without entropy= -0.676660217025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1861641E-05 (-0.9747347E-05) number of electron 560.0000011 magnetization augmentation part 35.1741604 magnetization free energy = -0.676660218887E+03 energy without entropy= -0.676660218887E+03 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-.243E-09 -.568E-13 0.102E-13 0.398E-12 0.133E-13 0.355E-14 -.711E-14 -.972E-11 0.534E-11 0.299E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43032 0.00000 3.98114 -0.003312 0.000000 -0.018705 5.65017 0.00000 5.48915 0.003312 0.000000 0.018705 2.88056 0.00000 8.89641 0.009731 0.000000 0.026543 16.19993 0.00000 0.57388 -0.009731 0.000000 -0.026543 23.10192 4.92443 7.96039 -0.013199 0.005766 -0.011745 15.98659 4.92443 1.29313 0.013199 0.005766 0.011745 5.98258 3.10909 1.40152 0.013199 -0.005766 0.011745 13.09791 3.10909 8.06877 -0.013199 -0.005766 -0.011745 9.54024 0.00000 4.73514 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.53824 4.01676 4.78933 0.000000 0.000000 -0.000000 14.54225 4.01676 4.68095 0.000000 0.000000 -0.000000 19.79916 3.97033 2.19592 0.003425 0.016902 0.020289 19.28935 3.97033 7.05761 -0.003425 0.016902 -0.020289 9.28534 4.06319 7.16599 -0.003425 -0.016902 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0.016429 0.009794 10.65898 1.75621 2.53862 0.003404 0.016429 -0.009794 20.49863 1.67981 5.93262 0.023118 0.001663 0.030568 18.58988 1.67981 3.32091 -0.023118 0.001663 -0.030568 8.58587 6.35370 3.42929 -0.023118 -0.001663 -0.030568 10.49462 6.35370 6.04100 0.023118 -0.001663 0.030568 19.05726 1.37916 6.50254 -0.010428 0.012604 0.010111 20.03125 1.37916 2.75099 0.010428 0.012604 -0.010111 10.02724 6.65435 2.85937 0.010428 -0.012604 -0.010111 9.05325 6.65435 6.61092 -0.010428 -0.012604 0.010111 3.77966 2.03745 3.11476 0.018576 -0.023543 0.008778 15.30083 2.03745 6.35553 -0.018576 -0.023543 -0.008778 25.30484 5.99606 6.24715 -0.018576 0.023543 -0.008778 13.78367 5.99606 3.00638 0.018576 0.023543 0.008778 22.84130 3.22110 2.50969 -0.006347 0.003542 0.011493 16.24721 3.22110 6.74383 0.006347 0.003542 -0.011493 6.24320 4.81241 6.85221 0.006347 -0.003542 -0.011493 12.83729 4.81241 2.61807 -0.006347 -0.003542 0.011493 13.18571 0.00000 7.78242 -0.010523 0.000000 0.000584 5.89478 0.00000 1.68787 0.010523 0.000000 -0.000584 12.24723 0.00000 9.07982 -0.012991 0.000000 0.023002 6.83325 0.00000 0.39047 0.012991 0.000000 -0.023002 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8675394915 eV energy without entropy= -688.8675394915 energy(sigma->0) = -688.86753949 d Force = 0.2886535E-02[ 0.219E-02, 0.358E-02] d Energy = 0.2884506E-02 0.203E-05 d Force =-0.2133159E+01[-0.213E+01,-0.213E+01] d Ewald =-0.3445009E+01 0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002885 1 .order -0.002864 -0.003544 -0.002184 (g-gl).g = 0.712E-02 g.g = 0.856E-02 gl.gl = 0.934E-02 g(Force) = 0.854E-02 g(Stress)= 0.206E-04 ortho = 0.115E-02 gamma = 0.76175 trial = 0.37573 opt step = 0.97858 (harmonic = 0.97858) maximal distance =0.01559864 next E = -688.869271 (d E = -0.00462) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6679181E-03 (-0.3754478E+00) number of electron 560.0000010 magnetization augmentation part 35.1901372 magnetization free energy = -0.676660884943E+03 energy without entropy= -0.676660884943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7637220E-02 (-0.9510399E-02) number of electron 560.0000010 magnetization augmentation part 35.1754600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 0.8221 free energy = -0.676668522163E+03 energy without entropy= -0.676668522163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4846061E-03 (-0.1775094E-03) number of electron 560.0000010 magnetization augmentation part 35.1743960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 1.0422 1.7575 free energy = -0.676668037557E+03 energy without entropy= -0.676668037557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1283215E-03 (-0.1560198E-03) number of electron 560.0000010 magnetization augmentation part 35.1768585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 2.1238 0.9797 0.8185 free energy = -0.676667909235E+03 energy without entropy= -0.676667909235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6844537E-05 (-0.2483060E-04) number of electron 560.0000010 magnetization augmentation part 35.1769649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.4082 1.0216 1.0216 0.8318 free energy = -0.676667916080E+03 energy without entropy= -0.676667916080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3060457E-05 (-0.6972299E-05) number of electron 560.0000010 magnetization augmentation part 35.1769649 magnetization free energy = -0.676667913019E+03 energy without entropy= -0.676667913019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43095 0.00000 3.97924 -0.004389 -0.000000 -0.016230 5.65343 0.00000 5.49238 0.004389 -0.000000 0.016230 2.88489 0.00000 8.90199 0.009179 -0.000000 0.025854 16.19949 0.00000 0.56963 -0.009179 -0.000000 -0.025854 23.10484 4.92589 7.96070 -0.013503 0.003781 -0.009199 15.99058 4.92589 1.29626 0.013503 0.003781 0.009199 5.98505 3.10957 1.40359 0.013503 -0.003781 0.009199 13.09932 3.10957 8.06803 -0.013503 -0.003781 -0.009199 9.54219 0.00000 4.73581 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.53943 4.01773 4.78947 0.000000 -0.000000 0.000000 14.54495 4.01773 4.68214 0.000000 -0.000000 0.000000 19.80278 3.96998 2.19798 -0.001998 0.018906 0.019387 19.29264 3.96998 7.05897 0.001998 0.018906 -0.019387 9.28712 4.06548 7.16630 0.001998 -0.018906 -0.019387 9.79725 4.06548 2.30532 -0.001998 -0.018906 0.019387 21.46002 5.25228 4.78953 -0.015521 -0.004420 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0.020431 6.83857 0.00000 0.38836 0.018012 -0.000000 -0.020431 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8693186807 eV energy without entropy= -688.8693186807 energy(sigma->0) = -688.86931868 d Force = 0.1707803E-02[-0.106E-03, 0.352E-02] d Energy = 0.1779189E-02-0.714E-04 d Force =-0.3423383E+01[-0.342E+01,-0.342E+01] d Ewald =-0.5527344E+01 0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3183470E-02 (-0.9024535E-01) number of electron 560.0000009 magnetization augmentation part 35.1836552 magnetization free energy = -0.676671099550E+03 energy without entropy= -0.676671099550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1905228E-02 (-0.2300261E-02) number of electron 560.0000009 magnetization augmentation part 35.1762628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8616 0.8616 free energy = -0.676673004778E+03 energy without entropy= -0.676673004778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1131347E-03 (-0.4361681E-04) number of electron 560.0000009 magnetization augmentation part 35.1754081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 1.0732 1.6766 free energy = -0.676672891643E+03 energy without entropy= -0.676672891643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2438770E-04 (-0.3464557E-04) number of electron 560.0000009 magnetization augmentation part 35.1763864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 2.0372 1.0205 0.8805 free energy = -0.676672867256E+03 energy without entropy= -0.676672867256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6460323E-06 (-0.5241275E-05) number of electron 560.0000009 magnetization augmentation part 35.1763864 magnetization free energy = -0.676672867902E+03 energy without entropy= -0.676672867902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6792 2 -35.6792 3 -35.3790 4 -35.3790 5 -35.2224 6 -35.2224 7 -35.2224 8 -35.2224 9 -39.2186 10 -40.1852 11 -39.1537 12 -39.1537 13 -39.1021 14 -39.1021 15 -39.1021 16 -39.1021 17 -95.0964 18 -95.0964 19 -95.0964 20 -95.0964 21 -94.9701 22 -94.9701 23 -94.9701 24 -94.9701 25 -94.0594 26 -94.0594 27 -94.1445 28 -94.1445 29 -93.3289 30 -93.3289 31 -93.3289 32 -93.3289 33 -74.5144 34 -74.5144 35 -74.5144 36 -74.5144 37 -74.5243 38 -74.5243 39 -74.5243 40 -74.5243 41 -74.6098 42 -74.6098 43 -74.6098 44 -74.6098 45 -74.7710 46 -74.7710 47 -74.7710 48 -74.7710 49 -74.7095 50 -74.7095 51 -74.7095 52 -74.7095 53 -74.5956 54 -74.5956 55 -74.5956 56 -74.5956 57 -74.6600 58 -74.6600 59 -74.6600 60 -74.6600 61 -74.2656 62 -74.2656 63 -74.2656 64 -74.2656 65 -75.6099 66 -75.6099 67 -74.9484 68 -74.9484 69 -75.2952 70 -75.2952 71 -75.2952 72 -75.2952 73 -74.9017 74 -74.9017 75 -74.9017 76 -74.9017 77 -75.0000 78 -75.0000 79 -75.0000 80 -75.0000 81 -75.1521 82 -75.1521 83 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----------------------------------------------------------------------------------- 13.43137 0.00000 3.97831 -0.005476 -0.000000 -0.014495 5.65524 0.00000 5.49434 0.005476 -0.000000 0.014495 2.88732 0.00000 8.90528 0.007792 -0.000000 0.023683 16.19930 0.00000 0.56737 -0.007792 -0.000000 -0.023683 23.10647 4.92665 7.96113 -0.014105 0.002541 -0.007218 15.99289 4.92665 1.29813 0.014105 0.002541 0.007218 5.98652 3.10976 1.40483 0.014105 -0.002541 0.007218 13.10010 3.10976 8.06783 -0.014105 -0.002541 -0.007218 9.54331 0.00000 4.73633 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.54012 4.01821 4.78967 -0.000000 -0.000000 0.000000 14.54649 4.01821 4.68298 -0.000000 -0.000000 0.000000 19.80478 3.96997 2.19947 -0.005115 0.017127 0.015345 19.29457 3.96997 7.05979 0.005115 0.017127 -0.015345 9.28820 4.06644 7.16649 0.005115 -0.017127 -0.015345 9.79841 4.06644 2.30617 -0.005115 -0.017127 0.015345 21.46193 5.25189 4.79065 -0.009388 0.002421 0.032099 17.63742 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5.84110 7.70155 -0.013919 -0.004557 -0.005529 8.55755 2.19532 7.80824 -0.013919 0.004557 -0.005529 10.52906 2.19532 1.66441 0.013919 0.004557 0.005529 19.71921 2.09941 6.33466 0.046801 0.060152 -0.016244 19.38015 2.09941 2.92460 -0.046801 0.060152 0.016244 9.37377 5.93700 3.03129 -0.046801 -0.060152 0.016244 9.71284 5.93700 6.44136 0.046801 -0.060152 -0.016244 3.67079 3.01271 3.22229 -0.011776 -0.019224 -0.014658 15.41582 3.01271 6.25036 0.011776 -0.019224 0.014658 25.42219 5.02370 6.14367 0.011776 0.019224 0.014658 13.67716 5.02370 3.11560 -0.011776 0.019224 -0.014658 12.24252 0.00000 8.10428 -0.009373 -0.000000 -0.001807 6.84409 0.00000 1.36837 0.009373 -0.000000 0.001807 1.92927 0.00000 2.38928 0.028302 -0.000000 -0.006998 17.15734 0.00000 7.08337 -0.028302 -0.000000 0.006998 1.37220 0.00000 3.82160 -0.006793 -0.000000 0.055007 17.71442 0.00000 5.65105 0.006793 -0.000000 -0.055007 10.93443 0.00000 7.14461 -0.019541 -0.000000 0.025655 8.15219 0.00000 2.32804 0.019541 -0.000000 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0.014397 -0.005374 0.034131 18.59131 1.67908 3.31752 -0.014397 -0.005374 -0.034131 8.58494 6.35733 3.42422 -0.014397 0.005374 -0.034131 10.50167 6.35733 6.04843 0.014397 0.005374 0.034131 19.06036 1.37922 6.49788 -0.031185 -0.021963 0.011507 20.03900 1.37922 2.76139 0.031185 -0.021963 -0.011507 10.03263 6.65719 2.86808 0.031185 0.021963 -0.011507 9.05399 6.65719 6.60457 -0.031185 0.021963 0.011507 3.78434 2.03680 3.11566 0.000960 0.016657 0.005448 15.30227 2.03680 6.35699 -0.000960 0.016657 -0.005448 25.30864 5.99961 6.25030 -0.000960 -0.016657 -0.005448 13.79072 5.99961 3.00897 0.000960 -0.016657 0.005448 22.84849 3.22268 2.51404 0.000252 -0.015451 0.012796 16.25086 3.22268 6.74522 -0.000252 -0.015451 -0.012796 6.24449 4.81373 6.85191 -0.000252 0.015451 -0.012796 12.84212 4.81373 2.62074 0.000252 0.015451 0.012796 13.18263 0.00000 7.78815 -0.025019 -0.000000 -0.003284 5.90398 0.00000 1.68451 0.025019 -0.000000 0.003284 12.24509 0.00000 9.08550 -0.020317 -0.000000 0.002286 6.84152 0.00000 0.38715 0.020317 -0.000000 -0.002286 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8711359301 eV energy without entropy= -688.8711359301 energy(sigma->0) = -688.87113593 d Force = 0.1783332E-02[ 0.145E-02, 0.212E-02] d Energy = 0.1817249E-02-0.339E-04 d Force =-0.8700507E+00[-0.870E+00,-0.870E+00] d Ewald =-0.2058197E+01 0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001817 1 .order -0.001786 -0.002127 -0.001445 (g-gl).g = 0.132E-01 g.g = 0.108E-01 gl.gl = 0.856E-02 g(Force) = 0.108E-01 g(Stress)= 0.385E-04 ortho =-0.162E-03 gamma = 1.53755 trial = 0.20138 opt step = 0.62812 (harmonic = 0.62812) maximal distance =0.01393865 next E = -688.872636 (d E = -0.00332) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2943025E-03 (-0.4042608E+00) number of electron 560.0000006 magnetization augmentation part 35.1913570 magnetization free energy = -0.676673161558E+03 energy without entropy= -0.676673161558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.8441138E-02 (-0.1020981E-01) number of electron 560.0000006 magnetization augmentation part 35.1757010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8602 0.8602 free energy = -0.676681602696E+03 energy without entropy= -0.676681602696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5257228E-03 (-0.1940514E-03) number of electron 560.0000006 magnetization augmentation part 35.1736368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 1.0748 1.6661 free energy = -0.676681076973E+03 energy without entropy= -0.676681076973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1156225E-03 (-0.1555317E-03) number of electron 560.0000006 magnetization augmentation part 35.1755626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 2.0229 1.0220 0.8870 free energy = -0.676680961351E+03 energy without entropy= -0.676680961351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7041665E-05 (-0.2343370E-04) number of electron 560.0000006 magnetization augmentation part 35.1758576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 2.3487 1.0799 1.0799 0.8278 free energy = -0.676680968392E+03 energy without entropy= -0.676680968392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7800045E-06 (-0.5991076E-05) number of electron 560.0000006 magnetization augmentation part 35.1758576 magnetization free energy = -0.676680969172E+03 energy without entropy= -0.676680969172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6867 2 -35.6867 3 -35.3796 4 -35.3796 5 -35.2259 6 -35.2259 7 -35.2259 8 -35.2259 9 -39.2249 10 -40.1885 11 -39.1560 12 -39.1560 13 -39.1007 14 -39.1007 15 -39.1007 16 -39.1007 17 -95.0980 18 -95.0979 19 -95.0980 20 -95.0979 21 -94.9679 22 -94.9679 23 -94.9679 24 -94.9679 25 -94.0671 26 -94.0671 27 -94.1508 28 -94.1508 29 -93.3328 30 -93.3328 31 -93.3328 32 -93.3328 33 -74.4987 34 -74.4987 35 -74.4987 36 -74.4987 37 -74.5282 38 -74.5282 39 -74.5282 40 -74.5282 41 -74.6126 42 -74.6126 43 -74.6126 44 -74.6126 45 -74.7689 46 -74.7689 47 -74.7689 48 -74.7689 49 -74.7109 50 -74.7109 51 -74.7109 52 -74.7109 53 -74.6000 54 -74.6000 55 -74.6000 56 -74.6000 57 -74.6614 58 -74.6613 59 -74.6614 60 -74.6613 61 -74.2686 62 -74.2686 63 -74.2686 64 -74.2686 65 -75.6128 66 -75.6128 67 -74.9496 68 -74.9496 69 -75.2981 70 -75.2982 71 -75.2981 72 -75.2982 73 -74.9019 74 -74.9019 75 -74.9019 76 -74.9019 77 -74.9982 78 -74.9982 79 -74.9982 80 -74.9982 81 -75.1568 82 -75.1568 83 -75.1568 84 -75.1568 85 -75.0760 86 -75.0760 87 -39.0949 88 -39.0949 89 -38.8762 90 -38.8762 91 -38.0659 92 -38.0659 93 -39.0075 94 -39.0075 95 -38.3883 96 -38.3883 97 -38.3883 98 -38.3883 99 -38.9541 100 -38.9541 101 -38.9541 102 -38.9541 103 -38.3053 104 -38.3054 105 -38.3053 106 -38.3054 107 -38.5631 108 -38.5631 109 -38.5631 110 -38.5631 111 -38.8486 112 -38.8485 113 -38.8486 114 -38.8485 115 -38.4141 116 -38.4141 117 -38.4141 118 -38.4141 119 -38.7345 120 -38.7344 121 -38.7345 122 -38.7344 123 -38.3670 124 -38.3670 125 -38.3670 126 -38.3670 127 -38.6054 128 -38.6054 129 -38.7284 130 -38.7284 E-fermi : -0.2436 XC(G=0): -8.4354 alpha+bet : -7.5675 Fermi energy: -0.2436411192 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4015 2.00000 2 -28.4015 2.00000 3 -28.1076 2.00000 4 -28.1076 2.00000 5 -27.9494 2.00000 6 -27.9493 2.00000 7 -27.9426 2.00000 8 -27.9425 2.00000 9 -23.5002 2.00000 10 -23.4923 2.00000 11 -23.4405 2.00000 12 -23.4384 2.00000 13 -23.3734 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----------------------------------------------------------------------------------- 13.43227 0.00000 3.97634 -0.008194 -0.000000 -0.011699 5.65908 0.00000 5.49851 0.008194 -0.000000 0.011699 2.89246 0.00000 8.91226 0.005524 -0.000000 0.020899 16.19889 0.00000 0.56259 -0.005524 -0.000000 -0.020899 23.10991 4.92827 7.96206 -0.016011 0.000005 -0.003564 15.99779 4.92827 1.30211 0.016011 0.000005 0.003564 5.98962 3.11016 1.40745 0.016011 -0.000005 0.003564 13.10173 3.11016 8.06740 -0.016011 -0.000005 -0.003564 9.54568 0.00000 4.73743 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.54159 4.01921 4.79010 -0.000000 -0.000000 0.000000 14.54976 4.01921 4.68475 -0.000000 -0.000000 0.000000 19.80904 3.96994 2.20263 -0.011686 0.012945 0.006935 19.29866 3.96994 7.06154 0.011686 0.012945 -0.006935 9.29049 4.06849 7.16688 0.011686 -0.012945 -0.006935 9.80087 4.06849 2.30797 -0.011686 -0.012945 0.006935 21.46599 5.25107 4.79304 0.002407 0.016821 0.018711 17.64171 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0.013477 0.041302 -0.001155 11.51356 4.95575 1.45608 -0.013477 0.041302 0.001155 22.95505 5.33418 4.88840 0.008854 -0.006783 -0.005204 16.15265 5.33418 4.37577 -0.008854 -0.006783 0.005204 6.14448 2.70425 4.48111 -0.008854 0.006783 0.005204 12.94687 2.70425 4.99374 0.008854 0.006783 -0.005204 3.41581 2.69279 0.09895 0.100992 -0.036432 0.018538 15.67555 2.69279 9.37590 -0.100992 -0.036432 -0.018538 25.68372 5.34564 9.27056 -0.100992 0.036432 -0.018538 13.42398 5.34564 -0.00639 0.100992 0.036432 0.018538 1.07327 0.00000 2.88116 -0.067584 -0.000000 -0.039874 18.01808 0.00000 6.59369 0.067584 -0.000000 0.039874 10.02575 0.00000 6.72561 0.008935 -0.000000 0.008013 9.06561 0.00000 2.74924 -0.008935 -0.000000 -0.008013 3.65283 2.71021 6.15133 -0.009985 -0.043197 -0.002582 15.43852 2.71021 3.32352 0.009985 -0.043197 0.002582 25.44669 5.32822 3.21818 0.009985 0.043197 0.002582 13.66101 5.32822 6.04599 -0.009985 0.043197 -0.002582 20.53916 5.84128 1.56062 0.029519 -0.009716 -0.014305 18.56853 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0.00000 0.38460 0.025666 -0.000000 0.037133 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8725953251 eV energy without entropy= -688.8725953251 energy(sigma->0) = -688.87259533 d Force = 0.1454622E-02[-0.166E-03, 0.308E-02] d Energy = 0.1459395E-02-0.477E-05 d Force =-0.1844036E+01[-0.184E+01,-0.184E+01] d Ewald =-0.4361632E+01 0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3473368E-02 (-0.1452815E+00) number of electron 560.0000006 magnetization augmentation part 35.1828671 magnetization free energy = -0.676684441761E+03 energy without entropy= -0.676684441761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.3097896E-02 (-0.3581991E-02) number of electron 560.0000006 magnetization augmentation part 35.1752261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8571 0.8571 free energy = -0.676687539656E+03 energy without entropy= -0.676687539656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1602004E-03 (-0.6860501E-04) number of electron 560.0000006 magnetization augmentation part 35.1732092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 1.0500 1.8170 free energy = -0.676687379456E+03 energy without entropy= -0.676687379456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2877028E-04 (-0.4893913E-04) number of electron 560.0000006 magnetization augmentation part 35.1738700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 2.1299 0.9894 0.9826 free energy = -0.676687350686E+03 energy without entropy= -0.676687350686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3141620E-05 (-0.7907533E-05) number of electron 560.0000006 magnetization augmentation part 35.1738700 magnetization free energy = -0.676687353827E+03 energy without entropy= -0.676687353827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6913 2 -35.6913 3 -35.3764 4 -35.3764 5 -35.2279 6 -35.2279 7 -35.2279 8 -35.2279 9 -39.2286 10 -40.1857 11 -39.1595 12 -39.1595 13 -39.1016 14 -39.1016 15 -39.1016 16 -39.1016 17 -95.1026 18 -95.1026 19 -95.1026 20 -95.1026 21 -94.9672 22 -94.9672 23 -94.9672 24 -94.9672 25 -94.0681 26 -94.0681 27 -94.1530 28 -94.1530 29 -93.3338 30 -93.3338 31 -93.3338 32 -93.3338 33 -74.5052 34 -74.5052 35 -74.5052 36 -74.5052 37 -74.5290 38 -74.5290 39 -74.5290 40 -74.5290 41 -74.6197 42 -74.6197 43 -74.6197 44 -74.6197 45 -74.7719 46 -74.7719 47 -74.7719 48 -74.7719 49 -74.7067 50 -74.7067 51 -74.7067 52 -74.7067 53 -74.5997 54 -74.5997 55 -74.5997 56 -74.5997 57 -74.6663 58 -74.6663 59 -74.6663 60 -74.6663 61 -74.2622 62 -74.2622 63 -74.2622 64 -74.2622 65 -75.6087 66 -75.6087 67 -74.9538 68 -74.9538 69 -75.3024 70 -75.3024 71 -75.3024 72 -75.3024 73 -74.9049 74 -74.9049 75 -74.9049 76 -74.9049 77 -74.9957 78 -74.9957 79 -74.9957 80 -74.9957 81 -75.1598 82 -75.1598 83 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4.47276 -0.001476 0.017452 0.004245 7.63522 2.78871 4.57720 -0.001476 -0.017452 0.004245 11.45947 2.78871 4.89955 0.001476 -0.017452 -0.004245 17.14746 2.72794 9.29943 -0.006993 0.023239 0.043134 21.96615 2.72794 -0.03157 0.006993 0.023239 -0.043134 11.95669 5.31111 0.07288 0.006993 -0.023239 -0.043134 7.13800 5.31111 9.40388 -0.006993 -0.023239 0.043134 4.13468 0.00000 2.58638 -0.022220 0.000000 0.007059 14.96001 0.00000 6.89037 0.022220 0.000000 -0.007059 2.06870 0.00000 5.79309 0.004438 0.000000 -0.012932 17.02599 0.00000 3.68366 -0.004438 0.000000 0.012932 23.59619 6.24417 1.09055 -0.006560 -0.000861 0.010355 15.51742 6.24417 8.17731 0.006560 -0.000861 -0.010355 5.50796 1.79488 8.28175 0.006560 0.000861 -0.010355 13.58672 1.79488 1.19500 -0.006560 0.000861 0.010355 20.50658 3.72679 8.69928 -0.030352 -0.005590 -0.007417 18.60703 3.72679 0.56858 0.030352 -0.005590 0.007417 8.59757 4.31226 0.67303 0.030352 0.005590 0.007417 10.49712 4.31226 8.80372 -0.030352 0.005590 -0.007417 21.06459 4.18335 3.86636 0.012286 0.006584 0.003540 18.04902 4.18335 5.40150 -0.012286 0.006584 -0.003540 8.03956 3.85570 5.50595 -0.012286 -0.006584 -0.003540 11.05513 3.85570 3.97081 0.012286 -0.006584 0.003540 20.90723 5.00882 6.14495 -0.002915 -0.020240 0.033240 18.20639 5.00882 3.12291 0.002915 -0.020240 -0.033240 8.19692 3.03023 3.22736 0.002915 0.020240 -0.033240 10.89776 3.03023 6.24940 -0.002915 0.020240 0.033240 21.01261 6.58624 4.26359 0.001256 0.036298 -0.019865 18.10101 6.58624 5.00427 -0.001256 0.036298 0.019865 8.09154 1.45281 5.10872 -0.001256 -0.036298 0.019865 11.00314 1.45281 4.36804 0.001256 -0.036298 -0.019865 20.52813 1.35387 9.32450 -0.010201 0.014035 0.032086 18.58548 1.35387 -0.05664 0.010201 0.014035 -0.032086 8.57602 6.68518 0.04781 0.010201 -0.014035 -0.032086 10.51867 6.68518 9.42894 -0.010201 -0.014035 0.032086 21.52520 3.08331 1.35312 -0.018480 -0.037035 -0.004315 17.58841 3.08331 7.91475 0.018480 -0.037035 0.004315 7.57895 4.95574 8.01919 0.018480 0.037035 0.004315 11.51574 4.95574 1.45756 -0.018480 0.037035 -0.004315 22.95836 5.33351 4.88992 -0.009757 -0.005903 -0.002884 16.15525 5.33351 4.37794 0.009757 -0.005903 0.002884 6.14579 2.70554 4.48239 0.009757 0.005903 0.002884 12.94890 2.70554 4.99437 -0.009757 0.005903 -0.002884 3.41651 2.69315 0.09931 0.065098 -0.031568 0.015954 15.67817 2.69315 9.37744 -0.065098 -0.031568 -0.015954 25.68764 5.34590 9.27300 -0.065098 0.031568 -0.015954 13.42597 5.34590 -0.00514 0.065098 0.031568 0.015954 1.07557 0.00000 2.88672 -0.015027 0.000000 -0.000144 18.01912 0.00000 6.59003 0.015027 0.000000 0.000144 10.02574 0.00000 6.72649 0.000620 0.000000 0.015092 9.06894 0.00000 2.75027 -0.000620 0.000000 -0.015092 3.65514 2.71069 6.15352 0.015400 -0.006733 -0.001223 15.43955 2.71069 3.32323 -0.015400 -0.006733 0.001223 25.44901 5.32836 3.21878 -0.015400 0.006733 0.001223 13.66460 5.32836 6.04908 0.015400 0.006733 -0.001223 20.54221 5.84080 1.56244 0.010352 -0.010034 -0.010351 18.57140 5.84080 7.70542 -0.010352 -0.010034 0.010351 8.56194 2.19825 7.80987 -0.010352 0.010034 0.010351 10.53275 2.19825 1.66689 0.010352 0.010034 -0.010351 19.72807 2.09897 6.33869 -0.036934 -0.005907 0.007549 19.38555 2.09897 2.92917 0.036934 -0.005907 -0.007549 9.37608 5.94008 3.03361 0.036934 0.005907 -0.007549 9.71860 5.94008 6.44314 -0.036934 0.005907 0.007549 3.67289 3.01157 3.22402 0.016112 0.005761 0.010893 15.42179 3.01157 6.25274 -0.016112 0.005761 -0.010893 25.43126 5.02749 6.14829 -0.016112 -0.005761 -0.010893 13.68236 5.02749 3.11957 0.016112 -0.005761 0.010893 12.23885 0.00000 8.11135 -0.004024 0.000000 0.019647 6.85584 0.00000 1.36540 0.004024 0.000000 -0.019647 1.93622 0.00000 2.40144 -0.016840 0.000000 0.015718 17.15846 0.00000 7.07532 0.016840 0.000000 -0.015718 1.38280 0.00000 3.83740 -0.029101 0.000000 -0.006156 17.71188 0.00000 5.63935 0.029101 0.000000 0.006156 10.93355 0.00000 7.14885 -0.050451 0.000000 0.022375 8.16113 0.00000 2.32790 0.050451 0.000000 -0.022375 9.42437 0.00000 7.49150 0.008134 0.000000 -0.005540 9.67032 0.00000 1.98525 -0.008134 0.000000 0.005540 4.24830 2.37160 6.89218 0.011798 0.015661 0.024785 14.84639 2.37160 2.58457 -0.011798 0.015661 -0.024785 24.85585 5.66745 2.48012 -0.011798 -0.015661 -0.024785 14.25776 5.66745 6.78774 0.011798 -0.015661 0.024785 3.05247 1.97102 5.90865 0.027561 0.021767 0.018303 16.04221 1.97102 3.56811 -0.027561 0.021767 -0.018303 26.05167 6.06803 3.46366 -0.027561 -0.021767 -0.018303 13.06194 6.06803 5.80420 0.027561 -0.021767 0.018303 21.45542 5.80732 1.18286 -0.008137 -0.004081 -0.010337 17.65819 5.80732 8.08500 0.008137 -0.004081 0.010337 7.64873 2.23173 8.18945 0.008137 0.004081 0.010337 11.44596 2.23173 1.28730 -0.008137 0.004081 -0.010337 20.67852 6.27704 2.43735 -0.013835 -0.011699 0.012021 18.43510 6.27704 6.83051 0.013835 -0.011699 -0.012021 8.42563 1.76201 6.93495 0.013835 0.011699 -0.012021 10.66905 1.76201 2.54180 -0.013835 0.011699 0.012021 20.52046 1.67784 5.95463 0.020873 -0.015190 0.030521 18.59316 1.67784 3.31323 -0.020873 -0.015190 -0.030521 8.58369 6.36121 3.41768 -0.020873 0.015190 -0.030521 10.51099 6.36121 6.05907 0.020873 0.015190 0.030521 19.06385 1.37850 6.49390 0.037547 0.043594 -0.007258 20.04977 1.37850 2.77396 -0.037547 0.043594 0.007258 10.04030 6.66055 2.87841 -0.037547 -0.043594 0.007258 9.05438 6.66055 6.59834 0.037547 -0.043594 -0.007258 3.79004 2.03646 3.11726 -0.015097 0.008204 -0.005988 15.30465 2.03646 6.35949 0.015097 0.008204 0.005988 25.31411 6.00259 6.25504 0.015097 -0.008204 0.005988 13.79950 6.00259 3.01282 -0.015097 -0.008204 -0.005988 22.85772 3.22366 2.52042 -0.011526 -0.033411 0.002879 16.25589 3.22366 6.74744 0.011526 -0.033411 -0.002879 6.24643 4.81539 6.85189 0.011526 0.033411 -0.002879 12.84826 4.81539 2.62486 -0.011526 0.033411 0.002879 13.17883 0.00000 7.79574 -0.022744 0.000000 -0.011239 5.91585 0.00000 1.68101 0.022744 0.000000 0.011239 12.24254 0.00000 9.09323 -0.025290 0.000000 -0.023964 6.85214 0.00000 0.38353 0.025290 0.000000 0.023964 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8749705549 eV energy without entropy= -688.8749705549 energy(sigma->0) = -688.87497055 d Force = 0.2348480E-02[ 0.176E-02, 0.294E-02] d Energy = 0.2375230E-02-0.267E-04 d Force = 0.9306733E+00[ 0.931E+00, 0.930E+00] d Ewald =-0.4203065E+00 0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002375 1 .order -0.002311 -0.002914 -0.001708 (g-gl).g = 0.112E-01 g.g = 0.122E-01 gl.gl = 0.108E-01 g(Force) = 0.118E-01 g(Stress)= 0.350E-03 ortho =-0.809E-03 gamma = 1.03667 trial = 0.25688 opt step = 0.48423 (harmonic = 0.62070) maximal distance =0.01192462 next E = -688.875771 (d E = -0.00318) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2301300E-02 (-0.1136261E+00) number of electron 560.0000005 magnetization augmentation part 35.1803185 magnetization free energy = -0.676689651985E+03 energy without entropy= -0.676689651985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2430093E-02 (-0.2809297E-02) number of electron 560.0000005 magnetization augmentation part 35.1735912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8616 0.8616 free energy = -0.676692082078E+03 energy without entropy= -0.676692082078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1264020E-03 (-0.5360202E-04) number of electron 560.0000005 magnetization augmentation part 35.1719040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 1.0469 1.8246 free energy = -0.676691955676E+03 energy without entropy= -0.676691955676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2156851E-04 (-0.3835985E-04) number of electron 560.0000005 magnetization augmentation part 35.1725098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 2.1287 0.9938 0.9938 free energy = -0.676691934108E+03 energy without entropy= -0.676691934108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1693566E-05 (-0.6242999E-05) number of electron 560.0000005 magnetization augmentation part 35.1725098 magnetization free energy = -0.676691935801E+03 energy without entropy= -0.676691935801E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6953 2 -35.6953 3 -35.3727 4 -35.3727 5 -35.2296 6 -35.2296 7 -35.2296 8 -35.2296 9 -39.2328 10 -40.1824 11 -39.1628 12 -39.1628 13 -39.1026 14 -39.1026 15 -39.1026 16 -39.1026 17 -95.1070 18 -95.1070 19 -95.1070 20 -95.1070 21 -94.9663 22 -94.9663 23 -94.9663 24 -94.9663 25 -94.0685 26 -94.0685 27 -94.1549 28 -94.1549 29 -93.3348 30 -93.3348 31 -93.3348 32 -93.3348 33 -74.5103 34 -74.5103 35 -74.5103 36 -74.5103 37 -74.5309 38 -74.5309 39 -74.5309 40 -74.5309 41 -74.6260 42 -74.6260 43 -74.6260 44 -74.6260 45 -74.7742 46 -74.7742 47 -74.7742 48 -74.7742 49 -74.7030 50 -74.7031 51 -74.7030 52 -74.7031 53 -74.5995 54 -74.5995 55 -74.5995 56 -74.5995 57 -74.6707 58 -74.6707 59 -74.6707 60 -74.6707 61 -74.2559 62 -74.2559 63 -74.2559 64 -74.2559 65 -75.6031 66 -75.6031 67 -74.9583 68 -74.9583 69 -75.3057 70 -75.3057 71 -75.3057 72 -75.3057 73 -74.9081 74 -74.9081 75 -74.9081 76 -74.9081 77 -74.9932 78 -74.9932 79 -74.9932 80 -74.9932 81 -75.1621 82 -75.1621 83 -75.1621 84 -75.1621 85 -75.0804 86 -75.0804 87 -39.0682 88 -39.0682 89 -38.8384 90 -38.8384 91 -38.0739 92 -38.0739 93 -39.0114 94 -39.0114 95 -38.3988 96 -38.3987 97 -38.3988 98 -38.3987 99 -38.9808 100 -38.9808 101 -38.9808 102 -38.9808 103 -38.3196 104 -38.3196 105 -38.3196 106 -38.3196 107 -38.5720 108 -38.5720 109 -38.5720 110 -38.5720 111 -38.8315 112 -38.8315 113 -38.8315 114 -38.8315 115 -38.3982 116 -38.3982 117 -38.3982 118 -38.3982 119 -38.7531 120 -38.7531 121 -38.7531 122 -38.7531 123 -38.3696 124 -38.3695 125 -38.3696 126 -38.3695 127 -38.6165 128 -38.6165 129 -38.7370 130 -38.7370 E-fermi : -0.2458 XC(G=0): -8.4334 alpha+bet : -7.5642 Fermi energy: -0.2458422394 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4100 2.00000 2 -28.4100 2.00000 3 -28.1009 2.00000 4 -28.1008 2.00000 5 -27.9529 2.00000 6 -27.9529 2.00000 7 -27.9463 2.00000 8 -27.9462 2.00000 9 -23.5004 2.00000 10 -23.4926 2.00000 11 -23.4405 2.00000 12 -23.4385 2.00000 13 -23.3667 2.00000 14 -23.3571 2.00000 15 -23.3116 2.00000 16 -23.3043 2.00000 17 -20.3369 2.00000 18 -20.3246 2.00000 19 -20.0097 2.00000 20 -20.0040 2.00000 21 -19.9723 2.00000 22 -19.9581 2.00000 23 -19.9182 2.00000 24 -19.9151 2.00000 25 -19.8389 2.00000 26 -19.8352 2.00000 27 -19.7911 2.00000 28 -19.7838 2.00000 29 -19.7112 2.00000 30 -19.7033 2.00000 31 -19.6953 2.00000 32 -19.6861 2.00000 33 -19.6669 2.00000 34 -19.6380 2.00000 35 -19.5787 2.00000 36 -19.5575 2.00000 37 -19.4316 2.00000 38 -19.4146 2.00000 39 -19.3345 2.00000 40 -19.3217 2.00000 41 -19.2976 2.00000 42 -19.2829 2.00000 43 -19.2783 2.00000 44 -19.2744 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0.024115 -0.034732 8.57671 6.68613 0.04744 0.008852 -0.024115 -0.034732 10.52092 6.68613 9.43099 -0.008852 -0.024115 0.034732 21.52827 3.08386 1.35522 -0.023175 -0.033600 -0.009608 17.59058 3.08386 7.91591 0.023175 -0.033600 0.009608 7.57997 4.95574 8.01956 0.023175 0.033600 0.009608 11.51767 4.95574 1.45888 -0.023175 0.033600 -0.009608 22.96129 5.33292 4.89127 -0.025915 -0.004785 -0.000557 16.15755 5.33292 4.37986 0.025915 -0.004785 0.000557 6.14695 2.70668 4.48351 0.025915 0.004785 0.000557 12.95069 2.70668 4.99492 -0.025915 0.004785 -0.000557 3.41713 2.69346 0.09963 0.034239 -0.027390 0.013884 15.68050 2.69346 9.37881 -0.034239 -0.027390 -0.013884 25.69111 5.34614 9.27515 -0.034239 0.027390 -0.013884 13.42774 5.34614 -0.00402 0.034239 0.027390 0.013884 1.07760 0.00000 2.89165 0.029046 -0.000000 0.032609 18.02004 0.00000 6.58678 -0.029046 -0.000000 -0.032609 10.02574 0.00000 6.72726 -0.006389 -0.000000 0.021540 9.07189 0.00000 2.75117 0.006389 -0.000000 -0.021540 3.65718 2.71111 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6.85204 0.009401 0.040279 -0.002406 12.85037 4.81591 2.62639 -0.009401 0.040279 0.002406 13.17749 0.00000 7.79849 -0.018234 -0.000000 -0.013257 5.92014 0.00000 1.67994 0.018234 -0.000000 0.013257 12.24164 0.00000 9.09586 -0.025007 -0.000000 -0.012963 6.85599 0.00000 0.38257 0.025007 -0.000000 0.012963 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8760086526 eV energy without entropy= -688.8760086526 energy(sigma->0) = -688.87600865 d Force = 0.1079965E-02[ 0.602E-03, 0.156E-02] d Energy = 0.1038098E-02 0.419E-04 d Force = 0.8250080E+00[ 0.826E+00, 0.824E+00] d Ewald =-0.3703660E+00 0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2877896E-02 (-0.4544941E+00) number of electron 560.0000004 magnetization augmentation part 35.1853836 magnetization free energy = -0.676689056212E+03 energy without entropy= -0.676689056212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.9643396E-02 (-0.1115040E-01) number of electron 560.0000004 magnetization augmentation part 35.1718580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 0.8564 free energy = -0.676698699608E+03 energy without entropy= -0.676698699608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5162759E-03 (-0.2132896E-03) number of electron 560.0000004 magnetization augmentation part 35.1681023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 1.0512 1.8143 free energy = -0.676698183332E+03 energy without entropy= -0.676698183332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9651234E-04 (-0.1532335E-03) number of electron 560.0000004 magnetization augmentation part 35.1691520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.1262 0.9902 0.9902 free energy = -0.676698086819E+03 energy without entropy= -0.676698086819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1215946E-04 (-0.2471877E-04) number of electron 560.0000004 magnetization augmentation part 35.1698460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.3616 1.1104 1.1104 0.8190 free energy = -0.676698098979E+03 energy without entropy= -0.676698098979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.8259158E-06 (-0.4510495E-05) number of electron 560.0000004 magnetization augmentation part 35.1698460 magnetization free energy = -0.676698098153E+03 energy without entropy= -0.676698098153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7028 2 -35.7028 3 -35.3653 4 -35.3653 5 -35.2328 6 -35.2328 7 -35.2328 8 -35.2328 9 -39.2412 10 -40.1762 11 -39.1693 12 -39.1693 13 -39.1049 14 -39.1049 15 -39.1049 16 -39.1049 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.9647 22 -94.9647 23 -94.9647 24 -94.9647 25 -94.0693 26 -94.0693 27 -94.1587 28 -94.1587 29 -93.3367 30 -93.3367 31 -93.3367 32 -93.3367 33 -74.5203 34 -74.5203 35 -74.5203 36 -74.5203 37 -74.5351 38 -74.5351 39 -74.5351 40 -74.5351 41 -74.6384 42 -74.6384 43 -74.6384 44 -74.6384 45 -74.7779 46 -74.7779 47 -74.7779 48 -74.7779 49 -74.6961 50 -74.6961 51 -74.6961 52 -74.6961 53 -74.5995 54 -74.5995 55 -74.5995 56 -74.5995 57 -74.6791 58 -74.6791 59 -74.6791 60 -74.6791 61 -74.2437 62 -74.2437 63 -74.2437 64 -74.2437 65 -75.5911 66 -75.5911 67 -74.9669 68 -74.9669 69 -75.3115 70 -75.3115 71 -75.3115 72 -75.3115 73 -74.9140 74 -74.9140 75 -74.9140 76 -74.9140 77 -74.9887 78 -74.9887 79 -74.9887 80 -74.9887 81 -75.1663 82 -75.1663 83 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-0.008795 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8750949987 eV energy without entropy= -688.8750949987 energy(sigma->0) = -688.87509500 d Force =-0.7508969E-03[-0.271E-02, 0.120E-02] d Energy =-0.9136539E-03 0.163E-03 d Force = 0.1653983E+01[ 0.166E+01, 0.165E+01] d Ewald =-0.7360952E+00 0.239E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9141796E-02 (-0.2509305E+00) number of electron 560.0000005 magnetization augmentation part 35.1613680 magnetization free energy = -0.676688957183E+03 energy without entropy= -0.676688957183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.5284991E-02 (-0.6182208E-02) number of electron 560.0000005 magnetization augmentation part 35.1717957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 0.8517 free energy = -0.676694242174E+03 energy without entropy= -0.676694242174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3059063E-03 (-0.1186154E-03) number of electron 560.0000005 magnetization augmentation part 35.1740712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 1.0499 1.8021 free energy = -0.676693936268E+03 energy without entropy= -0.676693936268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6065385E-04 (-0.8918707E-04) number of electron 560.0000005 magnetization augmentation part 35.1729948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 2.0972 0.9869 0.9869 free energy = -0.676693875614E+03 energy without entropy= -0.676693875614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1083392E-04 (-0.1401938E-04) number of electron 560.0000005 magnetization augmentation part 35.1725797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.3237 1.1015 1.1015 0.8219 free energy = -0.676693886448E+03 energy without entropy= -0.676693886448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.3580572E-05 (-0.2458629E-05) number of electron 560.0000005 magnetization augmentation part 35.1725797 magnetization free energy = -0.676693890028E+03 energy without entropy= -0.676693890028E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6992 2 -35.6992 3 -35.3691 4 -35.3691 5 -35.2308 6 -35.2308 7 -35.2308 8 -35.2308 9 -39.2369 10 -40.1780 11 -39.1654 12 -39.1654 13 -39.1029 14 -39.1029 15 -39.1029 16 -39.1029 17 -95.1103 18 -95.1103 19 -95.1103 20 -95.1103 21 -94.9650 22 -94.9650 23 -94.9650 24 -94.9650 25 -94.0686 26 -94.0686 27 -94.1554 28 -94.1554 29 -93.3359 30 -93.3359 31 -93.3359 32 -93.3359 33 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0.00000 284 5.9479 0.00000 285 6.0262 0.00000 286 6.1638 0.00000 287 6.2122 0.00000 288 6.2886 0.00000 289 6.4156 0.00000 290 6.4230 0.00000 291 6.6933 0.00000 292 6.7234 0.00000 293 6.7543 0.00000 294 6.8249 0.00000 295 6.8844 0.00000 296 6.9265 0.00000 297 7.0964 0.00000 298 7.0981 0.00000 299 7.1297 0.00000 300 7.2287 0.00000 301 7.3426 0.00000 302 7.3710 0.00000 303 7.3958 0.00000 304 7.3997 0.00000 305 7.4548 0.00000 306 7.4736 0.00000 307 7.4971 0.00000 308 7.5347 0.00000 309 7.5555 0.00000 310 7.6633 0.00000 311 7.6734 0.00000 312 7.6992 0.00000 313 7.7885 0.00000 314 7.8333 0.00000 315 7.8438 0.00000 316 7.8607 0.00000 317 7.9108 0.00000 318 7.9272 0.00000 319 7.9429 0.00000 320 7.9597 0.00000 321 7.9912 0.00000 322 8.0440 0.00000 323 8.0554 0.00000 324 8.0757 0.00000 325 8.1326 0.00000 326 8.1734 0.00000 327 8.1887 0.00000 328 8.1996 0.00000 329 8.2361 0.00000 330 8.2875 0.00000 331 8.2889 0.00000 332 8.3160 0.00000 333 8.3699 0.00000 334 8.3866 0.00000 335 8.4389 0.00000 336 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-688.87614761 d Force = 0.8919907E-03[-0.226E-03, 0.201E-02] d Energy = 0.1052612E-02-0.161E-03 d Force =-0.1230235E+01[-0.123E+01,-0.123E+01] d Ewald = 0.5470839E+00-0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2218522E-02 (-0.2187487E+00) number of electron 560.0000005 magnetization augmentation part 35.1784643 magnetization free energy = -0.676696104970E+03 energy without entropy= -0.676696104970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.4615581E-02 (-0.5211962E-02) number of electron 560.0000005 magnetization augmentation part 35.1739915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8632 0.8632 free energy = -0.676700720551E+03 energy without entropy= -0.676700720551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2325471E-03 (-0.9415582E-04) number of electron 560.0000005 magnetization augmentation part 35.1724011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 1.0597 1.8448 free energy = -0.676700488004E+03 energy without entropy= -0.676700488004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4681800E-04 (-0.7545231E-04) number of electron 560.0000005 magnetization augmentation part 35.1726918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.1121 1.0256 0.8662 free energy = -0.676700441186E+03 energy without entropy= -0.676700441186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6056805E-05 (-0.1185771E-04) number of electron 560.0000005 magnetization augmentation part 35.1727489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.3903 1.0909 1.0909 0.7987 free energy = -0.676700447243E+03 energy without entropy= -0.676700447243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.2511588E-06 (-0.2920917E-05) number of electron 560.0000005 magnetization augmentation part 35.1727489 magnetization free energy = -0.676700447494E+03 energy without entropy= -0.676700447494E+03 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-.385E-10 0.693E-13 0.153E-12 0.142E-13 -.187E-13 -.200E-14 0.355E-14 -.219E-10 0.367E-12 -.215E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43354 0.00000 3.97285 -0.006989 0.000000 -0.005310 5.66801 0.00000 5.50949 0.006989 0.000000 0.005310 2.90419 0.00000 8.93043 -0.002032 0.000000 0.015142 16.19736 0.00000 0.55190 0.002032 0.000000 -0.015142 23.11623 4.92990 7.96661 -0.010514 -0.003654 0.006943 16.00891 4.92990 1.31183 0.010514 -0.003654 -0.006943 5.99711 3.10995 1.41378 0.010514 0.003654 -0.006943 13.10443 3.10995 8.06856 -0.010514 0.003654 0.006943 9.55077 0.00000 4.74117 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.54488 4.01992 4.79214 -0.000000 0.000000 0.000000 14.55667 4.01992 4.69019 -0.000000 0.000000 0.000000 19.81724 3.96898 2.21114 -0.000893 -0.003461 -0.002631 19.30790 3.96898 7.06729 0.000893 -0.003461 0.002631 9.29611 4.07086 7.16924 0.000893 0.003461 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0.006899 0.000000 0.016126 12.23883 0.00000 9.10114 -0.022415 0.000000 0.009984 6.86272 0.00000 0.38120 0.022415 0.000000 -0.009984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8793900225 eV energy without entropy= -688.8793900225 energy(sigma->0) = -688.87939002 d Force = 0.3201490E-02[ 0.245E-02, 0.395E-02] d Energy = 0.3242412E-02-0.409E-04 d Force = 0.4660601E+00[ 0.467E+00, 0.465E+00] d Ewald =-0.1478273E+00 0.614E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003242 1 .order -0.003242 -0.003988 -0.002496 (g-gl).g = 0.109E-01 g.g = 0.120E-01 gl.gl = 0.122E-01 g(Force) = 0.115E-01 g(Stress)= 0.481E-03 ortho = 0.260E-03 gamma = 0.89671 trial = 0.32565 opt step = 0.87027 (harmonic = 0.87027) maximal distance =0.01859382 next E = -688.881476 (d E = -0.00533) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4481679E-02 (-0.6128927E+00) number of electron 560.0000003 magnetization augmentation part 35.1828579 magnetization free energy = -0.676695965563E+03 energy without entropy= -0.676695965563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1301880E-01 (-0.1464195E-01) number of electron 560.0000003 magnetization augmentation part 35.1757041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 0.8689 free energy = -0.676708984368E+03 energy without entropy= -0.676708984368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6170052E-03 (-0.2644578E-03) number of electron 560.0000003 magnetization augmentation part 35.1728663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 1.0580 1.8581 free energy = -0.676708367363E+03 energy without entropy= -0.676708367363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1100340E-03 (-0.2044218E-03) number of electron 560.0000003 magnetization augmentation part 35.1732270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.1304 1.0235 0.8725 free energy = -0.676708257329E+03 energy without entropy= -0.676708257329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1937963E-04 (-0.3231601E-04) number of electron 560.0000003 magnetization augmentation part 35.1733654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 2.4041 1.0953 1.0953 0.7993 free energy = -0.676708276708E+03 energy without entropy= -0.676708276708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1330642E-05 (-0.7956571E-05) number of electron 560.0000003 magnetization augmentation part 35.1733654 magnetization free energy = -0.676708278039E+03 energy without entropy= -0.676708278039E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7072 2 -35.7072 3 -35.3662 4 -35.3662 5 -35.2352 6 -35.2352 7 -35.2352 8 -35.2352 9 -39.2491 10 -40.1826 11 -39.1626 12 -39.1626 13 -39.0948 14 -39.0948 15 -39.0948 16 -39.0948 17 -95.1179 18 -95.1179 19 -95.1179 20 -95.1179 21 -94.9640 22 -94.9640 23 -94.9640 24 -94.9640 25 -94.0714 26 -94.0714 27 -94.1585 28 -94.1585 29 -93.3403 30 -93.3403 31 -93.3403 32 -93.3403 33 -74.5115 34 -74.5115 35 -74.5115 36 -74.5115 37 -74.5467 38 -74.5467 39 -74.5467 40 -74.5467 41 -74.6231 42 -74.6231 43 -74.6231 44 -74.6231 45 -74.7861 46 -74.7861 47 -74.7861 48 -74.7861 49 -74.6977 50 -74.6977 51 -74.6977 52 -74.6977 53 -74.5767 54 -74.5767 55 -74.5767 56 -74.5767 57 -74.6837 58 -74.6837 59 -74.6837 60 -74.6837 61 -74.2657 62 -74.2657 63 -74.2657 64 -74.2657 65 -75.5759 66 -75.5759 67 -74.9743 68 -74.9743 69 -75.3087 70 -75.3087 71 -75.3087 72 -75.3087 73 -74.9091 74 -74.9091 75 -74.9091 76 -74.9091 77 -74.9968 78 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0.000 0.002 0.003 -0.000 0.002 -0.003 0.000 -0.007 0.021 0.000 0.006 -0.014 0.000 0.000 -0.001 -0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.17342 E6 (eV) : -5.6969 E8 (eV) : -6.4765 % E8 : 53.20 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1108.19864 1108.19864 1108.19864 Ewald -5037.63359 -7994.94137 -7505.82963 -0.00000 0.00000 394.74072 Hartree 5975.83435 4003.78163 4382.18725 -0.00006 0.00003 315.60112 E(xc) -2506.82863 -2511.98257 -2510.47801 0.00015 0.00001 1.03421 Local -9120.94881 -4413.61460 -5202.65955 0.00139 -0.00003 -705.07455 n-local -685.98300 -694.86147 -690.85843 0.00273 0.00010 -2.17848 augment 154.79117 168.41375 163.30656 -0.00167 0.00049 0.70759 Kinetic 10121.48372 10344.21145 10264.81252 0.06807 0.00390 -4.11341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.37534 -9.65004 -8.94618 0.00000 -0.00000 -0.31323 ------------------------------------------------------------------------------------- Total -0.46150 -0.44457 -0.26684 0.00000 0.00000 0.40398 in kB -0.47454 -0.45714 -0.27439 0.00000 0.00000 0.41539 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1558.14 direct lattice vectors reciprocal lattice vectors 20.025597629 0.000000000 -0.199576511 0.049983399 -0.062190750 0.004747213 10.012798815 8.039780850 -0.099788256 0.000000000 0.124381500 0.000000000 -0.920030158 0.000000000 9.686995747 0.001029784 0.000000000 0.103328984 length of vectors 20.026592101 12.841502011 9.730587962 0.079928503 0.124381500 0.103334116 FORCES acting on ions electron-ion 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6.87067 0.00000 0.37971 0.018188 -0.000000 -0.039840 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8816946916 eV energy without entropy= -688.8816946916 energy(sigma->0) = -688.88169469 d Force = 0.2133613E-02[ 0.166E-03, 0.410E-02] d Energy = 0.2304669E-02-0.171E-03 d Force = 0.7838622E+00[ 0.787E+00, 0.781E+00] d Ewald =-0.2406240E+00 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6418284E-03 (-0.2408310E+00) number of electron 560.0000000 magnetization augmentation part 35.1759392 magnetization free energy = -0.676708918537E+03 energy without entropy= -0.676708918537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5150505E-02 (-0.5767558E-02) number of electron 560.0000000 magnetization augmentation part 35.1745731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 0.8895 free energy = -0.676714069042E+03 energy without entropy= -0.676714069042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2504429E-03 (-0.1042496E-03) number of electron 560.0000000 magnetization augmentation part 35.1747230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 1.0539 1.9374 free energy = -0.676713818599E+03 energy without entropy= -0.676713818599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4162359E-04 (-0.8536088E-04) number of electron 560.0000000 magnetization augmentation part 35.1753272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 2.1840 1.0118 0.8489 free energy = -0.676713776976E+03 energy without entropy= -0.676713776976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7497576E-05 (-0.1358281E-04) number of electron 560.0000000 magnetization augmentation part 35.1751904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.3933 1.0861 1.0861 0.8118 free energy = -0.676713784473E+03 energy without entropy= -0.676713784473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.3977912E-06 (-0.3474398E-05) number of electron 560.0000000 magnetization augmentation part 35.1751904 magnetization free energy = -0.676713784075E+03 energy without entropy= -0.676713784075E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7079 2 -35.7079 3 -35.3620 4 -35.3620 5 -35.2366 6 -35.2366 7 -35.2366 8 -35.2366 9 -39.2496 10 -40.1774 11 -39.1573 12 -39.1573 13 -39.0946 14 -39.0946 15 -39.0946 16 -39.0946 17 -95.1172 18 -95.1172 19 -95.1172 20 -95.1172 21 -94.9618 22 -94.9618 23 -94.9618 24 -94.9618 25 -94.0724 26 -94.0724 27 -94.1573 28 -94.1573 29 -93.3434 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25.32087 6.00496 6.27185 0.018749 -0.017709 0.004289 13.81257 6.00496 3.02310 -0.018749 -0.017709 -0.004289 22.86969 3.21943 2.53870 0.003095 -0.036806 0.009595 16.26376 3.21943 6.75626 -0.003095 -0.036806 -0.009595 6.25080 4.81995 6.85431 -0.003095 0.036806 -0.009595 12.85674 4.81995 2.63675 0.003095 0.036806 0.009595 13.16596 0.00000 7.81461 0.009412 0.000000 -0.021343 5.94158 0.00000 1.67645 -0.009412 0.000000 0.021343 12.23205 0.00000 9.11252 -0.017082 0.000000 0.005885 6.87549 0.00000 0.37854 0.017082 0.000000 -0.005885 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8847879083 eV energy without entropy= -688.8847879083 energy(sigma->0) = -688.88478791 d Force = 0.2948359E-02[ 0.191E-02, 0.399E-02] d Energy = 0.3093217E-02-0.145E-03 d Force =-0.1599026E+01[-0.160E+01,-0.160E+01] d Ewald =-0.1410092E+01-0.189E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003093 1 .order -0.003064 -0.004133 -0.001994 (g-gl).g = 0.150E-01 g.g = 0.148E-01 gl.gl = 0.120E-01 g(Force) = 0.145E-01 g(Stress)= 0.300E-03 ortho = 0.498E-03 gamma = 1.24519 trial = 0.26871 opt step = 0.51920 (harmonic = 0.51920) maximal distance =0.01417970 next E = -688.885688 (d E = -0.00399) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1054911E-02 (-0.2092004E+00) number of electron 559.9999999 magnetization augmentation part 35.1773150 magnetization free energy = -0.676712729563E+03 energy without entropy= -0.676712729563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4467283E-02 (-0.5002360E-02) number of electron 559.9999999 magnetization augmentation part 35.1759748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 0.8877 free energy = -0.676717196845E+03 energy without entropy= -0.676717196845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2214051E-03 (-0.9009297E-04) number of electron 559.9999999 magnetization augmentation part 35.1761278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 1.0537 1.9377 free energy = -0.676716975440E+03 energy without entropy= -0.676716975440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3839216E-04 (-0.7502753E-04) number of electron 559.9999999 magnetization augmentation part 35.1767089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.1832 1.0119 0.8475 free energy = -0.676716937048E+03 energy without entropy= -0.676716937048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6375994E-05 (-0.1195175E-04) number of electron 559.9999999 magnetization augmentation part 35.1765785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.3912 1.0857 1.0857 0.8115 free energy = -0.676716943424E+03 energy without entropy= -0.676716943424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.4121612E-06 (-0.3051707E-05) number of electron 559.9999999 magnetization augmentation part 35.1765785 magnetization free energy = -0.676716943012E+03 energy without entropy= -0.676716943012E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7077 2 -35.7077 3 -35.3578 4 -35.3578 5 -35.2375 6 -35.2375 7 -35.2375 8 -35.2375 9 -39.2499 10 -40.1726 11 -39.1520 12 -39.1520 13 -39.0947 14 -39.0947 15 -39.0947 16 -39.0947 17 -95.1165 18 -95.1165 19 -95.1165 20 -95.1165 21 -94.9600 22 -94.9600 23 -94.9600 24 -94.9600 25 -94.0733 26 -94.0733 27 -94.1563 28 -94.1563 29 -93.3460 30 -93.3460 31 -93.3460 32 -93.3460 33 -74.5076 34 -74.5076 35 -74.5076 36 -74.5076 37 -74.5352 38 -74.5352 39 -74.5352 40 -74.5352 41 -74.6419 42 -74.6419 43 -74.6419 44 -74.6419 45 -74.7874 46 -74.7874 47 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-0.012440 6.25158 4.82117 6.85486 -0.004002 0.029787 -0.012440 12.85780 4.82117 2.63959 0.004002 0.029787 0.012440 13.16302 0.00000 7.81847 0.010543 0.000000 -0.023297 5.94636 0.00000 1.67599 -0.010543 0.000000 0.023297 12.22940 0.00000 9.11700 -0.016016 0.000000 -0.025258 6.87998 0.00000 0.37746 0.016016 0.000000 0.025258 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8857050821 eV energy without entropy= -688.8857050821 energy(sigma->0) = -688.88570508 d Force = 0.8627801E-03[-0.537E-04, 0.178E-02] d Energy = 0.9171738E-03-0.544E-04 d Force =-0.1489438E+01[-0.149E+01,-0.149E+01] d Ewald =-0.1312727E+01-0.177E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1049974E-02 (-0.1857044E+00) number of electron 559.9999999 magnetization augmentation part 35.1775067 magnetization free energy = -0.676717993398E+03 energy without entropy= -0.676717993398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.3896064E-02 (-0.4348633E-02) number of electron 559.9999999 magnetization augmentation part 35.1766450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 0.8288 free energy = -0.676721889463E+03 energy without entropy= -0.676721889463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1878017E-03 (-0.7839921E-04) number of electron 559.9999999 magnetization augmentation part 35.1770517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 1.0068 2.1181 free energy = -0.676721701661E+03 energy without entropy= -0.676721701661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2555155E-04 (-0.7686995E-04) number of electron 559.9999999 magnetization augmentation part 35.1777710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.2585 0.9825 0.8497 free energy = -0.676721676110E+03 energy without entropy= -0.676721676110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2299283E-05 (-0.1256740E-04) number of electron 559.9999999 magnetization augmentation part 35.1775035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.4476 1.0742 1.0742 0.8140 free energy = -0.676721678409E+03 energy without entropy= -0.676721678409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1322704E-05 (-0.3009716E-05) number of electron 559.9999999 magnetization augmentation part 35.1775035 magnetization free energy = -0.676721677086E+03 energy without entropy= -0.676721677086E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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----------------------------------------------------------------------------------- 13.42971 0.00000 3.97030 -0.001715 -0.000000 0.005599 5.68070 0.00000 5.52818 0.001715 -0.000000 -0.005599 2.92204 0.00000 8.96078 -0.009156 -0.000000 0.001321 16.18837 0.00000 0.53770 0.009156 -0.000000 -0.001321 23.11620 4.92961 7.97975 -0.004093 -0.006544 0.015191 16.01990 4.92961 1.32895 0.004093 -0.006544 -0.015191 6.00705 3.10856 1.42384 0.004093 0.006544 -0.015191 13.10336 3.10856 8.07464 -0.004093 0.006544 0.015191 9.55520 0.00000 4.74924 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.54878 4.01909 4.79668 -0.000000 -0.000000 0.000000 14.56163 4.01909 4.70180 -0.000000 -0.000000 0.000000 19.82151 3.96500 2.22765 0.010653 -0.014241 -0.017098 19.31458 3.96500 7.08105 -0.010653 -0.014241 0.017098 9.30174 4.07317 7.17594 -0.010653 0.014241 0.017098 9.80867 4.07317 2.32254 0.010653 0.014241 -0.017098 21.47770 5.24362 4.81694 0.019891 -0.001998 -0.036648 17.65840 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0.025935 21.07502 4.17559 3.88908 -0.019055 0.018909 -0.008833 18.06108 4.17559 5.41963 0.019055 0.018909 0.008833 8.04823 3.86259 5.51452 0.019055 -0.018909 0.008833 11.06218 3.86259 3.98396 -0.019055 -0.018909 -0.008833 20.91846 4.99997 6.16756 -0.007913 0.016447 0.022062 18.21764 4.99997 3.14115 0.007913 0.016447 -0.022062 8.20480 3.03820 3.23604 0.007913 -0.016447 -0.022062 10.90561 3.03820 6.26244 -0.007913 -0.016447 0.022062 21.02133 6.57991 4.28428 0.001040 0.015903 0.009979 18.11476 6.57991 5.02443 -0.001040 0.015903 -0.009979 8.10192 1.45826 5.11932 -0.001040 -0.015903 -0.009979 11.00849 1.45826 4.37916 0.001040 -0.015903 0.009979 20.54622 1.35107 9.36004 0.009688 -0.033741 -0.012031 18.58988 1.35107 -0.05133 -0.009688 -0.033741 0.012031 8.57703 6.68710 0.04355 -0.009688 0.033741 0.012031 10.53338 6.68710 9.45493 0.009688 0.033741 -0.012031 21.53642 3.08267 1.37417 -0.005478 0.021681 0.034412 17.59967 3.08267 7.93454 0.005478 0.021681 -0.034412 7.58683 4.95551 8.02942 0.005478 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7.72631 -0.008021 0.000705 0.011989 8.57244 2.20564 7.82119 -0.008021 -0.000705 0.011989 10.53797 2.20564 1.67729 0.008021 -0.000705 -0.011989 19.74308 2.09601 6.35879 -0.032498 -0.008642 0.007840 19.39301 2.09601 2.94992 0.032498 -0.008642 -0.007840 9.38017 5.94216 3.04481 0.032498 0.008642 -0.007840 9.73024 5.94216 6.45368 -0.032498 0.008642 0.007840 3.68009 3.00753 3.23353 -0.008651 -0.012728 -0.007197 15.43031 3.00753 6.26495 0.008651 -0.012728 0.007197 25.44316 5.03065 6.17006 0.008651 0.012728 0.007197 13.69294 5.03065 3.13864 -0.008651 0.012728 -0.007197 12.22100 0.00000 8.13957 -0.000371 -0.000000 0.009028 6.88941 0.00000 1.35891 0.000371 -0.000000 -0.009028 1.95165 0.00000 2.44266 -0.001776 -0.000000 -0.001285 17.15876 0.00000 7.05582 0.001776 -0.000000 0.001285 1.40782 0.00000 3.88239 -0.016667 -0.000000 0.033736 17.70259 0.00000 5.61609 0.016667 -0.000000 -0.033736 10.92005 0.00000 7.17314 -0.005222 -0.000000 0.007571 8.19036 0.00000 2.32534 0.005222 -0.000000 -0.007571 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-0.024742 0.024093 18.58782 1.67008 3.30001 -0.028590 -0.024742 -0.024093 8.57497 6.36809 3.39490 -0.028590 0.024742 -0.024093 10.53544 6.36809 6.10358 0.028590 0.024742 0.024093 19.06989 1.37982 6.48942 0.020250 0.018054 -0.004966 20.06621 1.37982 2.81928 -0.020250 0.018054 0.004966 10.05336 6.65836 2.91417 -0.020250 -0.018054 0.004966 9.05705 6.65836 6.58431 0.020250 -0.018054 -0.004966 3.80222 2.03367 3.12284 -0.007317 -0.003659 -0.000278 15.30818 2.03367 6.37564 0.007317 -0.003659 0.000278 25.32103 6.00450 6.28075 0.007317 0.003659 0.000278 13.81507 6.00450 3.02795 -0.007317 0.003659 -0.000278 22.87123 3.21563 2.54786 -0.011740 -0.018351 0.004060 16.26486 3.21563 6.76085 0.011740 -0.018351 -0.004060 6.25202 4.82255 6.85574 0.011740 0.018351 -0.004060 12.85839 4.82255 2.64274 -0.011740 0.018351 0.004060 13.15974 0.00000 7.82248 -0.013893 -0.000000 -0.016194 5.95067 0.00000 1.67600 0.013893 -0.000000 0.016194 12.22602 0.00000 9.12170 -0.014932 -0.000000 -0.035991 6.88439 0.00000 0.37678 0.014932 -0.000000 0.035991 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8881732179 eV energy without entropy= -688.8881732179 energy(sigma->0) = -688.88817322 d Force = 0.2368369E-02[ 0.174E-02, 0.300E-02] d Energy = 0.2468136E-02-0.998E-04 d Force =-0.1651391E+01[-0.165E+01,-0.165E+01] d Ewald =-0.1402655E+01-0.249E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002468 1 .order -0.002483 -0.003122 -0.001845 (g-gl).g = 0.115E-01 g.g = 0.987E-02 gl.gl = 0.148E-01 g(Force) = 0.957E-02 g(Stress)= 0.300E-03 ortho =-0.105E-03 gamma = 0.77590 trial = 0.31881 opt step = 0.77932 (harmonic = 0.77932) maximal distance =0.01537096 next E = -688.889521 (d E = -0.00382) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3139541E-02 (-0.3874126E+00) number of electron 560.0000001 magnetization augmentation part 35.1789490 magnetization free energy = -0.676718538868E+03 energy without entropy= -0.676718538868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.8112969E-02 (-0.9065441E-02) number of electron 560.0000001 magnetization augmentation part 35.1777380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8269 0.8269 free energy = -0.676726651837E+03 energy without entropy= -0.676726651837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3959334E-03 (-0.1634997E-03) number of electron 560.0000001 magnetization augmentation part 35.1782112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5626 1.0067 2.1185 free energy = -0.676726255903E+03 energy without entropy= -0.676726255903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5850179E-04 (-0.1611524E-03) number of electron 560.0000001 magnetization augmentation part 35.1791567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.2600 0.9826 0.8447 free energy = -0.676726197402E+03 energy without entropy= -0.676726197402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5105154E-05 (-0.2644957E-04) number of electron 560.0000001 magnetization augmentation part 35.1787820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 2.4451 1.0704 1.0704 0.8143 free energy = -0.676726202507E+03 energy without entropy= -0.676726202507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3045403E-05 (-0.6329671E-05) number of electron 560.0000001 magnetization augmentation part 35.1787820 magnetization free energy = -0.676726199461E+03 energy without entropy= -0.676726199461E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7070 2 -35.7070 3 -35.3496 4 -35.3496 5 -35.2379 6 -35.2379 7 -35.2379 8 -35.2379 9 -39.2486 10 -40.1608 11 -39.1523 12 -39.1523 13 -39.0899 14 -39.0899 15 -39.0899 16 -39.0899 17 -95.1127 18 -95.1127 19 -95.1127 20 -95.1127 21 -94.9535 22 -94.9535 23 -94.9535 24 -94.9535 25 -94.0771 26 -94.0771 27 -94.1648 28 -94.1648 29 -93.3501 30 -93.3501 31 -93.3501 32 -93.3501 33 -74.5068 34 -74.5068 35 -74.5068 36 -74.5068 37 -74.5322 38 -74.5322 39 -74.5322 40 -74.5322 41 -74.6382 42 -74.6382 43 -74.6382 44 -74.6382 45 -74.7890 46 -74.7890 47 -74.7890 48 -74.7890 49 -74.6800 50 -74.6800 51 -74.6800 52 -74.6800 53 -74.5781 54 -74.5781 55 -74.5781 56 -74.5781 57 -74.6707 58 -74.6707 59 -74.6707 60 -74.6707 61 -74.2540 62 -74.2540 63 -74.2540 64 -74.2540 65 -75.5802 66 -75.5802 67 -74.9748 68 -74.9748 69 -75.3004 70 -75.3004 71 -75.3004 72 -75.3004 73 -74.9069 74 -74.9069 75 -74.9069 76 -74.9069 77 -74.9966 78 -74.9966 79 -74.9966 80 -74.9966 81 -75.1759 82 -75.1759 83 -75.1759 84 -75.1759 85 -75.1030 86 -75.1030 87 -39.0605 88 -39.0605 89 -38.8384 90 -38.8384 91 -38.0786 92 -38.0786 93 -39.0278 94 -39.0278 95 -38.3791 96 -38.3792 97 -38.3791 98 -38.3792 99 -38.9733 100 -38.9733 101 -38.9733 102 -38.9733 103 -38.3104 104 -38.3104 105 -38.3104 106 -38.3104 107 -38.5744 108 -38.5744 109 -38.5744 110 -38.5744 111 -38.8217 112 -38.8217 113 -38.8217 114 -38.8217 115 -38.3960 116 -38.3961 117 -38.3960 118 -38.3961 119 -38.7705 120 -38.7705 121 -38.7705 122 -38.7705 123 -38.3868 124 -38.3867 125 -38.3868 126 -38.3867 127 -38.6438 128 -38.6438 129 -38.7380 130 -38.7380 E-fermi : -0.2378 XC(G=0): -8.4302 alpha+bet : -7.5614 Fermi energy: -0.2378208938 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4216 2.00000 2 -28.4216 2.00000 3 -28.0787 2.00000 4 -28.0787 2.00000 5 -27.9609 2.00000 6 -27.9609 2.00000 7 -27.9549 2.00000 8 -27.9548 2.00000 9 -23.5181 2.00000 10 -23.5105 2.00000 11 -23.4580 2.00000 12 -23.4562 2.00000 13 -23.3625 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----------------------------------------------------------------------------------- 13.42764 0.00000 3.97010 0.000028 0.000000 0.008409 5.68425 0.00000 5.53419 -0.000028 -0.000000 -0.008409 2.92710 0.00000 8.97068 -0.009692 -0.000000 -0.002797 16.18479 0.00000 0.53362 0.009692 0.000000 0.002797 23.11460 4.92895 7.98492 -0.002210 -0.007023 0.017520 16.02226 4.92895 1.33408 0.002210 -0.007023 -0.017520 6.00978 3.10801 1.42673 0.002210 0.007023 -0.017520 13.10212 3.10801 8.07757 -0.002210 0.007023 0.017520 9.55595 0.00000 4.75215 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.54971 4.01848 4.79847 0.000000 0.000000 -0.000000 14.56219 4.01848 4.70582 0.000000 0.000000 -0.000000 19.82174 3.96307 2.23275 0.008207 -0.008116 -0.024267 19.31511 3.96307 7.08625 -0.008207 -0.008116 0.024267 9.30263 4.07390 7.17889 -0.008207 0.008116 0.024267 9.80926 4.07390 2.32540 0.008207 0.008116 -0.024267 21.47737 5.24203 4.82229 0.019553 -0.011669 -0.026809 17.65949 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21.07489 4.17417 3.89462 -0.026510 0.009981 -0.019390 18.06197 4.17417 5.42438 0.026510 0.009981 0.019390 8.04949 3.86279 5.51703 0.026510 -0.009981 0.019390 11.06240 3.86279 3.98727 -0.026510 -0.009981 -0.019390 20.91924 4.99789 6.17320 -0.020766 0.019435 0.026442 18.21761 4.99789 3.14579 0.020766 0.019435 -0.026442 8.20513 3.03907 3.23844 0.020766 -0.019435 -0.026442 10.90676 3.03907 6.26585 -0.020766 -0.019435 0.026442 21.02149 6.57800 4.28961 -0.010967 0.030496 0.008168 18.11537 6.57800 5.02939 0.010967 0.030496 -0.008168 8.10288 1.45896 5.12204 0.010967 -0.030496 -0.008168 11.00901 1.45896 4.38226 -0.010967 -0.030496 0.008168 20.54819 1.34976 9.36875 0.009916 -0.042189 -0.020867 18.58867 1.34976 -0.04975 -0.009916 -0.042189 0.020867 8.57619 6.68720 0.04289 -0.009916 0.042189 0.020867 10.53570 6.68720 9.46140 0.009916 0.042189 -0.020867 21.53647 3.08212 1.37880 -0.009144 0.029754 0.062279 17.60039 3.08212 7.94020 0.009144 0.029754 -0.062279 7.58791 4.95484 8.03285 0.009144 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0.051513 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8894375485 eV energy without entropy= -688.8894375485 energy(sigma->0) = -688.88943755 d Force = 0.1149003E-02[-0.212E-03, 0.251E-02] d Energy = 0.1264331E-02-0.115E-03 d Force =-0.2379633E+01[-0.238E+01,-0.238E+01] d Ewald =-0.2019071E+01-0.361E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1662393E-02 (-0.2345924E+00) number of electron 560.0000001 magnetization augmentation part 35.1830402 magnetization free energy = -0.676727864900E+03 energy without entropy= -0.676727864900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.4848542E-02 (-0.5519950E-02) number of electron 560.0000001 magnetization augmentation part 35.1798439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 0.8725 free energy = -0.676732713442E+03 energy without entropy= -0.676732713442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2699434E-03 (-0.1029372E-03) number of electron 560.0000001 magnetization augmentation part 35.1783252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 1.0447 1.8841 free energy = -0.676732443498E+03 energy without entropy= -0.676732443498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4168678E-04 (-0.8573286E-04) number of electron 560.0000001 magnetization augmentation part 35.1784614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 2.1671 0.9782 0.9782 free energy = -0.676732401811E+03 energy without entropy= -0.676732401811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6878574E-05 (-0.1297643E-04) number of electron 560.0000001 magnetization augmentation part 35.1785073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.4106 1.1132 1.1132 0.8058 free energy = -0.676732408690E+03 energy without entropy= -0.676732408690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.9539435E-06 (-0.2487423E-05) number of electron 560.0000001 magnetization augmentation part 35.1785073 magnetization free energy = -0.676732409644E+03 energy without entropy= -0.676732409644E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7054 2 -35.7054 3 -35.3490 4 -35.3490 5 -35.2385 6 -35.2385 7 -35.2385 8 -35.2385 9 -39.2491 10 -40.1608 11 -39.1517 12 -39.1517 13 -39.0883 14 -39.0883 15 -39.0883 16 -39.0883 17 -95.1137 18 -95.1137 19 -95.1137 20 -95.1137 21 -94.9560 22 -94.9560 23 -94.9560 24 -94.9560 25 -94.0787 26 -94.0787 27 -94.1675 28 -94.1675 29 -93.3498 30 -93.3498 31 -93.3498 32 -93.3498 33 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-38.4080 116 -38.4081 117 -38.4080 118 -38.4081 119 -38.7686 120 -38.7686 121 -38.7686 122 -38.7686 123 -38.3873 124 -38.3873 125 -38.3873 126 -38.3873 127 -38.6543 128 -38.6543 129 -38.7465 130 -38.7465 E-fermi : -0.2406 XC(G=0): -8.4296 alpha+bet : -7.5608 Fermi energy: -0.2405640869 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4200 2.00000 2 -28.4200 2.00000 3 -28.0783 2.00000 4 -28.0783 2.00000 5 -27.9615 2.00000 6 -27.9615 2.00000 7 -27.9556 2.00000 8 -27.9555 2.00000 9 -23.5149 2.00000 10 -23.5073 2.00000 11 -23.4547 2.00000 12 -23.4528 2.00000 13 -23.3626 2.00000 14 -23.3527 2.00000 15 -23.3079 2.00000 16 -23.3004 2.00000 17 -20.3128 2.00000 18 -20.2999 2.00000 19 -20.0156 2.00000 20 -20.0084 2.00000 21 -19.9915 2.00000 22 -19.9782 2.00000 23 -19.9137 2.00000 24 -19.9104 2.00000 25 -19.8564 2.00000 26 -19.8531 2.00000 27 -19.7990 2.00000 28 -19.7933 2.00000 29 -19.7167 2.00000 30 -19.7043 2.00000 31 -19.7008 2.00000 32 -19.6915 2.00000 33 -19.6653 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0.009236 18.11542 6.57742 5.03395 0.007158 0.017468 -0.009236 8.10361 1.45913 5.12462 0.007158 -0.017468 -0.009236 11.00892 1.45913 4.38539 -0.007158 -0.017468 0.009236 20.54929 1.34818 9.37642 0.013039 -0.033477 -0.021497 18.58685 1.34818 -0.04775 -0.013039 -0.033477 0.021497 8.57505 6.68837 0.04292 -0.013039 0.033477 0.021497 10.53749 6.68837 9.46709 0.013039 0.033477 -0.021497 21.53555 3.08236 1.38400 0.006293 0.009881 0.029232 17.60059 3.08236 7.94467 -0.006293 0.009881 -0.029232 7.58879 4.95419 8.03534 -0.006293 -0.009881 -0.029232 11.52375 4.95419 1.47467 0.006293 -0.009881 0.029232 22.96464 5.32296 4.92044 0.049984 0.021700 0.011444 16.17151 5.32296 4.40822 -0.049984 0.021700 -0.011444 6.15970 2.71359 4.49890 -0.049984 -0.021700 -0.011444 12.95283 2.71359 5.01112 0.049984 -0.021700 0.011444 3.42146 2.69096 0.10380 0.007972 -0.004300 -0.016478 15.69107 2.69096 9.40621 -0.007972 -0.004300 0.016478 25.70288 5.34559 9.31554 -0.007972 0.004300 0.016478 13.43327 5.34559 0.01313 0.007972 0.004300 -0.016478 1.10025 0.00000 2.95237 0.017232 0.000000 0.023172 18.01228 0.00000 6.55764 -0.017232 0.000000 -0.023172 10.01434 0.00000 6.74436 0.029807 0.000000 0.042439 9.09820 0.00000 2.76565 -0.029807 0.000000 -0.042439 3.68788 2.71707 6.18102 0.031200 0.003105 0.004409 15.42466 2.71707 3.32900 -0.031200 0.003105 -0.004409 25.43646 5.31948 3.23832 -0.031200 -0.003105 -0.004409 13.69968 5.31948 6.09034 0.031200 -0.003105 0.004409 20.54944 5.82875 1.59128 -0.021099 0.002942 0.006833 18.58670 5.82875 7.73738 0.021099 0.002942 -0.006833 8.57490 2.20780 7.82805 0.021099 -0.002942 -0.006833 10.53764 2.20780 1.68196 -0.021099 -0.002942 0.006833 19.74432 2.09562 6.36904 0.031266 -0.056188 -0.018086 19.39183 2.09562 2.95962 -0.031266 -0.056188 0.018086 9.38002 5.94093 3.05030 -0.031266 0.056188 0.018086 9.73251 5.94093 6.45971 0.031266 0.056188 -0.018086 3.68170 3.00521 3.23771 -0.003932 -0.001902 0.002356 15.43083 3.00521 6.27230 0.003932 -0.001902 -0.002356 25.44264 5.03134 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-0.004369 25.31931 6.00407 6.29373 -0.009024 0.039501 -0.004369 13.81683 6.00407 3.03493 0.009024 0.039501 0.004369 22.87074 3.21012 2.56055 -0.036816 0.006399 -0.009178 16.26540 3.21012 6.76811 0.036816 0.006399 0.009178 6.25360 4.82643 6.85879 0.036816 -0.006399 0.009178 12.85894 4.82643 2.65123 -0.036816 -0.006399 -0.009178 13.15024 0.00000 7.83362 -0.030591 0.000000 -0.007739 5.96230 0.00000 1.67639 0.030591 0.000000 0.007739 12.21688 0.00000 9.13398 -0.007511 0.000000 -0.027654 6.89565 0.00000 0.37603 0.007511 0.000000 0.027654 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8922708845 eV energy without entropy= -688.8922708845 energy(sigma->0) = -688.89227088 d Force = 0.2687712E-02[ 0.192E-02, 0.346E-02] d Energy = 0.2833336E-02-0.146E-03 d Force = 0.1587473E+01[ 0.159E+01, 0.158E+01] d Ewald = 0.9780102E+00 0.609E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002833 1 .order -0.002830 -0.003663 -0.001997 (g-gl).g = 0.109E-01 g.g = 0.116E-01 gl.gl = 0.987E-02 g(Force) = 0.112E-01 g(Stress)= 0.337E-03 ortho =-0.193E-03 gamma = 1.10795 trial = 0.32269 opt step = 0.70976 (harmonic = 0.70976) maximal distance =0.01549348 next E = -688.893466 (d E = -0.00403) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1141220E-02 (-0.3374656E+00) number of electron 560.0000000 magnetization augmentation part 35.1839496 magnetization free energy = -0.676731267470E+03 energy without entropy= -0.676731267470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.6942195E-02 (-0.7911127E-02) number of electron 560.0000000 magnetization augmentation part 35.1801995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 0.8733 free energy = -0.676738209665E+03 energy without entropy= -0.676738209665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3959521E-03 (-0.1479178E-03) number of electron 560.0000000 magnetization augmentation part 35.1783375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 1.0438 1.8879 free energy = -0.676737813713E+03 energy without entropy= -0.676737813713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6528819E-04 (-0.1251105E-03) number of electron 560.0000000 magnetization augmentation part 35.1784583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 2.1637 0.9746 0.9746 free energy = -0.676737748425E+03 energy without entropy= -0.676737748425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9411029E-05 (-0.1896015E-04) number of electron 560.0000000 magnetization augmentation part 35.1785301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.4084 1.1114 1.1114 0.8050 free energy = -0.676737757836E+03 energy without entropy= -0.676737757836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1382548E-05 (-0.3765111E-05) number of electron 560.0000000 magnetization augmentation part 35.1785301 magnetization free energy = -0.676737759218E+03 energy without entropy= -0.676737759218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7032 2 -35.7032 3 -35.3487 4 -35.3487 5 -35.2393 6 -35.2393 7 -35.2393 8 -35.2393 9 -39.2496 10 -40.1621 11 -39.1507 12 -39.1507 13 -39.0866 14 -39.0866 15 -39.0866 16 -39.0866 17 -95.1147 18 -95.1146 19 -95.1147 20 -95.1146 21 -94.9593 22 -94.9593 23 -94.9593 24 -94.9593 25 -94.0805 26 -94.0805 27 -94.1707 28 -94.1707 29 -93.3493 30 -93.3493 31 -93.3493 32 -93.3493 33 -74.5009 34 -74.5009 35 -74.5009 36 -74.5009 37 -74.5451 38 -74.5451 39 -74.5451 40 -74.5451 41 -74.6256 42 -74.6256 43 -74.6256 44 -74.6256 45 -74.7874 46 -74.7874 47 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-.882E+02 -.167E+00 0.169E-20 0.814E+01 0.139E-03 -.120E-06 -.362E-03 ----------------------------------------------------------------------------------------------- -.179E-09 -.145E-09 -.126E-10 0.139E-12 -.173E-12 0.298E-12 0.888E-15 0.151E-13 0.231E-13 0.372E-12 0.134E-10 -.202E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42317 0.00000 3.97145 0.003892 0.000000 0.011734 5.69013 0.00000 5.54542 -0.003892 0.000000 -0.011734 2.93564 0.00000 8.98916 -0.001284 0.000000 -0.012585 16.17766 0.00000 0.52771 0.001284 -0.000000 0.012585 23.11024 4.92830 7.99694 -0.001297 -0.004712 0.018289 16.02506 4.92830 1.34332 0.001297 -0.004712 -0.018289 6.01406 3.10776 1.43162 0.001297 0.004712 -0.018289 13.09924 3.10776 8.08525 -0.001297 0.004712 0.018289 9.55665 0.00000 4.75844 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.55115 4.01803 4.80259 0.000000 0.000000 -0.000000 14.56215 4.01803 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6.25473 4.82869 6.86093 0.039340 -0.016277 0.010303 12.85857 4.82869 2.65594 -0.039340 -0.016277 -0.010303 13.14452 0.00000 7.84002 -0.008616 0.000000 -0.009906 5.96878 0.00000 1.67685 0.008616 -0.000000 0.009906 12.21178 0.00000 9.14055 -0.000689 -0.000000 0.000850 6.90152 0.00000 0.37632 0.000689 0.000000 -0.000850 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8935852101 eV energy without entropy= -688.8935852101 energy(sigma->0) = -688.89358521 d Force = 0.1248379E-02[ 0.198E-03, 0.230E-02] d Energy = 0.1314326E-02-0.659E-04 d Force = 0.1911585E+01[ 0.192E+01, 0.191E+01] d Ewald = 0.1180086E+01 0.731E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1991988E-02 (-0.3070402E+00) number of electron 559.9999996 magnetization augmentation part 35.1853414 magnetization free energy = -0.676739749824E+03 energy without entropy= -0.676739749824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6178450E-02 (-0.7276563E-02) number of electron 559.9999996 magnetization augmentation part 35.1768759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.676745928274E+03 energy without entropy= -0.676745928274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4268379E-03 (-0.1389111E-03) number of electron 559.9999996 magnetization augmentation part 35.1738689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 1.0482 2.0149 free energy = -0.676745501436E+03 energy without entropy= -0.676745501436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7574960E-04 (-0.1062750E-03) number of electron 559.9999996 magnetization augmentation part 35.1744155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 2.2622 0.9911 0.9911 free energy = -0.676745425686E+03 energy without entropy= -0.676745425686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9358890E-05 (-0.1736407E-04) number of electron 559.9999996 magnetization augmentation part 35.1750150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 2.3769 1.1238 1.1238 0.8070 free energy = -0.676745435045E+03 energy without entropy= -0.676745435045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.3082212E-05 (-0.2850527E-05) number of electron 559.9999996 magnetization augmentation part 35.1750150 magnetization free energy = -0.676745431963E+03 energy without entropy= -0.676745431963E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6993 2 -35.6993 3 -35.3432 4 -35.3432 5 -35.2400 6 -35.2400 7 -35.2400 8 -35.2400 9 -39.2493 10 -40.1593 11 -39.1452 12 -39.1452 13 -39.0960 14 -39.0960 15 -39.0960 16 -39.0960 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.9671 22 -94.9671 23 -94.9671 24 -94.9671 25 -94.0783 26 -94.0783 27 -94.1679 28 -94.1679 29 -93.3516 30 -93.3516 31 -93.3516 32 -93.3516 33 -74.5135 34 -74.5135 35 -74.5135 36 -74.5135 37 -74.5378 38 -74.5378 39 -74.5378 40 -74.5378 41 -74.6390 42 -74.6390 43 -74.6390 44 -74.6390 45 -74.7846 46 -74.7846 47 -74.7846 48 -74.7846 49 -74.7030 50 -74.7030 51 -74.7030 52 -74.7030 53 -74.5929 54 -74.5929 55 -74.5929 56 -74.5929 57 -74.6700 58 -74.6700 59 -74.6700 60 -74.6700 61 -74.2601 62 -74.2601 63 -74.2601 64 -74.2601 65 -75.5781 66 -75.5781 67 -74.9705 68 -74.9705 69 -75.2962 70 -75.2962 71 -75.2962 72 -75.2962 73 -74.9049 74 -74.9049 75 -74.9049 76 -74.9049 77 -75.0106 78 -75.0106 79 -75.0106 80 -75.0106 81 -75.1736 82 -75.1736 83 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5.23963 4.51210 -0.026286 0.014420 0.025673 7.65029 2.79687 4.59793 -0.026286 -0.014420 0.025673 11.46617 2.79687 4.92529 0.026286 -0.014420 -0.025673 17.16534 2.72191 9.33936 -0.041365 0.000826 0.004932 21.97389 2.72191 0.01221 0.041365 0.000826 -0.004932 11.96250 5.31459 0.09804 0.041365 -0.000826 -0.004932 7.15395 5.31459 9.42519 -0.041365 -0.000826 0.004932 4.17481 0.00000 2.59874 0.008855 -0.000000 0.012874 14.94165 0.00000 6.92449 -0.008855 -0.000000 -0.012874 2.12592 0.00000 5.86933 -0.002863 -0.000000 -0.002534 16.99054 0.00000 3.65390 0.002863 -0.000000 0.002534 23.58245 6.24306 1.12495 -0.005057 -0.004201 -0.008306 15.55678 6.24306 8.22661 0.005057 -0.004201 0.008306 5.54539 1.79344 8.31244 0.005057 0.004201 0.008306 13.57106 1.79344 1.21078 -0.005057 0.004201 -0.008306 20.52441 3.70970 8.74528 -0.003854 0.006188 0.000904 18.61482 3.70970 0.60628 0.003854 0.006188 -0.000904 8.60343 4.32680 0.69211 0.003854 -0.006188 -0.000904 10.51302 4.32680 8.83111 -0.003854 -0.006188 0.000904 21.07296 4.17246 3.91050 0.006827 0.041507 0.021631 18.06627 4.17246 5.44106 -0.006827 0.041507 -0.021631 8.05488 3.86404 5.52689 -0.006827 -0.041507 -0.021631 11.06157 3.86404 3.99633 0.006827 -0.041507 0.021631 20.92055 4.99570 6.19157 -0.019313 0.013300 -0.003018 18.21868 4.99570 3.15999 0.019313 0.013300 0.003018 8.20729 3.04080 3.24582 0.019313 -0.013300 0.003018 10.90916 3.04080 6.27740 -0.019313 -0.013300 -0.003018 21.02143 6.57687 4.30707 0.004913 -0.011746 0.019293 18.11779 6.57687 5.04449 -0.004913 -0.011746 -0.019293 8.10640 1.45963 5.13032 -0.004913 0.011746 -0.019293 11.01005 1.45963 4.39290 0.004913 0.011746 0.019293 20.55476 1.34426 9.39369 0.020577 0.031915 -0.006612 18.58446 1.34426 -0.04213 -0.020577 0.031915 0.006612 8.57308 6.69224 0.04370 -0.020577 -0.031915 0.006612 10.54337 6.69224 9.47952 0.020577 -0.031915 -0.006612 21.53640 3.08298 1.39631 0.007254 -0.013840 0.005814 17.60282 3.08298 7.95525 -0.007254 -0.013840 -0.005814 7.59143 4.95352 8.04108 -0.007254 0.013840 -0.005814 11.52502 4.95352 1.48214 0.007254 0.013840 0.005814 22.96658 5.32259 4.93362 -0.009202 0.007462 0.000439 16.17265 5.32259 4.41794 0.009202 0.007462 -0.000439 6.16126 2.71391 4.50377 0.009202 -0.007462 -0.000439 12.95519 2.71391 5.01945 -0.009202 -0.007462 0.000439 3.42226 2.69050 0.10389 -0.024124 -0.016701 0.002851 15.69419 2.69050 9.41933 0.024124 -0.016701 -0.002851 25.70558 5.34600 9.33350 0.024124 0.016701 -0.002851 13.43365 5.34600 0.01806 -0.024124 0.016701 0.002851 1.10546 0.00000 2.97090 -0.020512 -0.000000 0.010864 18.01099 0.00000 6.55232 0.020512 -0.000000 -0.010864 10.01180 0.00000 6.75379 -0.030476 -0.000000 -0.002270 9.10465 0.00000 2.76943 0.030476 -0.000000 0.002270 3.69948 2.71840 6.19026 -0.004241 0.001107 -0.015243 15.41697 2.71840 3.33296 0.004241 0.001107 0.015243 25.42836 5.31810 3.24713 0.004241 -0.001107 0.015243 13.71087 5.31810 6.10443 -0.004241 -0.001107 -0.015243 20.54857 5.82622 1.60186 -0.015531 -0.011193 -0.018641 18.59065 5.82622 7.74971 0.015531 -0.011193 0.018641 8.57927 2.21028 7.83554 0.015531 0.011193 0.018641 10.53719 2.21028 1.68768 -0.015531 0.011193 -0.018641 19.74851 2.09350 6.38014 -0.021461 0.017395 0.017807 19.39071 2.09350 2.97142 0.021461 0.017395 -0.017807 9.37933 5.94300 3.05725 0.021461 -0.017395 -0.017807 9.73713 5.94300 6.46597 -0.021461 -0.017395 0.017807 3.68358 3.00337 3.24236 -0.038804 -0.038267 -0.022441 15.43288 3.00337 6.28086 0.038804 -0.038267 0.022441 25.44426 5.03313 6.19503 0.038804 0.038267 0.022441 13.69496 5.03313 3.15653 -0.038804 0.038267 -0.022441 12.20440 0.00000 8.16505 -0.029700 -0.000000 -0.023101 6.91205 0.00000 1.35817 0.029700 -0.000000 0.023101 1.95938 0.00000 2.47527 -0.016822 -0.000000 0.000578 17.15707 0.00000 7.04795 0.016822 -0.000000 -0.000578 1.42100 0.00000 3.91771 -0.030645 -0.000000 0.003517 17.69545 0.00000 5.60551 0.030645 -0.000000 -0.003517 10.90697 0.00000 7.19916 0.039569 -0.000000 0.006911 8.20948 0.00000 2.32406 -0.039569 -0.000000 -0.006911 9.39575 0.00000 7.50643 -0.021456 -0.000000 0.001697 9.72070 0.00000 2.01679 0.021456 -0.000000 -0.001697 4.30267 2.39637 6.92910 0.002189 -0.003831 0.015534 14.81378 2.39637 2.59412 -0.002189 -0.003831 -0.015534 24.82517 5.64013 2.50829 -0.002189 0.003831 -0.015534 14.31406 5.64013 6.84327 0.002189 0.003831 0.015534 3.11146 1.96367 5.95681 -0.001935 0.014711 0.024574 16.00499 1.96367 3.56641 0.001935 0.014711 -0.024574 26.01638 6.07283 3.48058 0.001935 -0.014711 -0.024574 13.12285 6.07283 5.87099 -0.001935 -0.014711 0.024574 21.45862 5.79614 1.21347 -0.012711 -0.003162 0.021478 17.68060 5.79614 8.13809 0.012711 -0.003162 -0.021478 7.66922 2.24035 8.22392 0.012711 0.003162 -0.021478 11.44724 2.24035 1.29930 -0.012711 0.003162 0.021478 20.68816 6.25563 2.47954 -0.000470 0.006806 -0.001733 18.45107 6.25563 6.87203 0.000470 0.006806 0.001733 8.43968 1.78087 6.95786 0.000470 -0.006806 0.001733 10.67677 1.78087 2.56537 -0.000470 -0.006806 -0.001733 20.56296 1.66167 6.06131 0.053257 -0.035211 0.010964 18.57626 1.66167 3.29025 -0.053257 -0.035211 -0.010964 8.56488 6.37483 3.37608 -0.053257 0.035211 -0.010964 10.55158 6.37483 6.14714 0.053257 0.035211 0.010964 19.06959 1.38121 6.49348 -0.011994 -0.019527 -0.000973 20.06964 1.38121 2.85808 0.011994 -0.019527 0.000973 10.05825 6.65529 2.94391 0.011994 0.019527 0.000973 9.05820 6.65529 6.57931 -0.011994 0.019527 -0.000973 3.80863 2.03016 3.12896 0.012662 -0.009494 0.013705 15.30783 2.03016 6.39426 -0.012662 -0.009494 -0.013705 25.31921 6.00634 6.30843 -0.012662 0.009494 -0.013705 13.82001 6.00634 3.04313 0.012662 0.009494 0.013705 22.87039 3.20554 2.57446 -0.005769 0.011734 0.010613 16.26884 3.20554 6.77710 0.005769 0.011734 -0.010613 6.25745 4.83096 6.86293 0.005769 -0.011734 -0.010613 12.85900 4.83096 2.66029 -0.005769 -0.011734 0.010613 13.14094 0.00000 7.84565 0.023858 -0.000000 -0.018253 5.97551 0.00000 1.67757 -0.023858 -0.000000 0.018253 12.20884 0.00000 9.14645 0.004498 -0.000000 -0.007705 6.90761 0.00000 0.37678 -0.004498 -0.000000 0.007705 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8961350810 eV energy without entropy= -688.8961350810 energy(sigma->0) = -688.89613508 d Force = 0.2466051E-02[ 0.461E-03, 0.447E-02] d Energy = 0.2549871E-02-0.838E-04 d Force = 0.3324158E+01[ 0.332E+01, 0.332E+01] d Ewald = 0.1616660E+01 0.171E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002550 1 .order -0.002513 -0.004599 -0.000427 (g-gl).g = 0.101E-01 g.g = 0.112E-01 gl.gl = 0.116E-01 g(Force) = 0.107E-01 g(Stress)= 0.497E-03 ortho = 0.309E-03 gamma = 0.87155 trial = 0.40010 opt step = 0.44102 (harmonic = 0.44102) maximal distance =0.00936841 next E = -688.896120 (d E = -0.00253) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4776711E-03 (-0.3229296E-02) number of electron 559.9999996 magnetization augmentation part 35.1758285 magnetization free energy = -0.676745912716E+03 energy without entropy= -0.676745912716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6771977E-04 (-0.7937084E-04) number of electron 559.9999996 magnetization augmentation part 35.1750280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 0.9897 free energy = -0.676745980436E+03 energy without entropy= -0.676745980436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.4067122E-05 (-0.1458047E-05) number of electron 559.9999996 magnetization augmentation part 35.1750280 magnetization free energy = -0.676745976369E+03 energy without entropy= -0.676745976369E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6990 2 -35.6990 3 -35.3430 4 -35.3430 5 -35.2404 6 -35.2404 7 -35.2404 8 -35.2404 9 -39.2493 10 -40.1595 11 -39.1445 12 -39.1445 13 -39.0970 14 -39.0970 15 -39.0970 16 -39.0970 17 -95.1159 18 -95.1159 19 -95.1159 20 -95.1159 21 -94.9680 22 -94.9680 23 -94.9680 24 -94.9680 25 -94.0780 26 -94.0780 27 -94.1680 28 -94.1680 29 -93.3521 30 -93.3521 31 -93.3521 32 -93.3521 33 -74.5151 34 -74.5151 35 -74.5151 36 -74.5151 37 -74.5368 38 -74.5368 39 -74.5368 40 -74.5368 41 -74.6406 42 -74.6406 43 -74.6406 44 -74.6406 45 -74.7847 46 -74.7847 47 -74.7847 48 -74.7847 49 -74.7032 50 -74.7032 51 -74.7032 52 -74.7032 53 -74.5950 54 -74.5950 55 -74.5950 56 -74.5950 57 -74.6695 58 -74.6695 59 -74.6695 60 -74.6695 61 -74.2595 62 -74.2595 63 -74.2595 64 -74.2595 65 -75.5795 66 -75.5795 67 -74.9708 68 -74.9708 69 -75.2957 70 -75.2957 71 -75.2957 72 -75.2957 73 -74.9055 74 -74.9055 75 -74.9055 76 -74.9055 77 -75.0114 78 -75.0114 79 -75.0114 80 -75.0114 81 -75.1731 82 -75.1731 83 -75.1731 84 -75.1731 85 -75.1110 86 -75.1110 87 -39.0736 88 -39.0736 89 -38.8440 90 -38.8440 91 -38.0943 92 -38.0943 93 -39.0379 94 -39.0379 95 -38.3800 96 -38.3801 97 -38.3800 98 -38.3801 99 -38.9643 100 -38.9644 101 -38.9643 102 -38.9644 103 -38.3058 104 -38.3058 105 -38.3058 106 -38.3058 107 -38.5786 108 -38.5787 109 -38.5786 110 -38.5787 111 -38.8611 112 -38.8611 113 -38.8611 114 -38.8611 115 -38.4266 116 -38.4267 117 -38.4266 118 -38.4267 119 -38.7549 120 -38.7549 121 -38.7549 122 -38.7549 123 -38.3781 124 -38.3781 125 -38.3781 126 -38.3781 127 -38.6817 128 -38.6817 129 -38.7572 130 -38.7572 E-fermi : -0.2480 XC(G=0): -8.4276 alpha+bet : -7.5578 Fermi energy: -0.2479535716 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4137 2.00000 2 -28.4137 2.00000 3 -28.0728 2.00000 4 -28.0727 2.00000 5 -27.9634 2.00000 6 -27.9633 2.00000 7 -27.9576 2.00000 8 -27.9575 2.00000 9 -23.5037 2.00000 10 -23.4961 2.00000 11 -23.4431 2.00000 12 -23.4412 2.00000 13 -23.3642 2.00000 14 -23.3541 2.00000 15 -23.3097 2.00000 16 -23.3020 2.00000 17 -20.3250 2.00000 18 -20.3118 2.00000 19 -20.0121 2.00000 20 -20.0015 2.00000 21 -19.9958 2.00000 22 -19.9866 2.00000 23 -19.9078 2.00000 24 -19.9045 2.00000 25 -19.8479 2.00000 26 -19.8441 2.00000 27 -19.7936 2.00000 28 -19.7853 2.00000 29 -19.7221 2.00000 30 -19.7116 2.00000 31 -19.7088 2.00000 32 -19.7062 2.00000 33 -19.6672 2.00000 34 -19.6607 2.00000 35 -19.6064 2.00000 36 -19.5881 2.00000 37 -19.4470 2.00000 38 -19.4350 2.00000 39 -19.3423 2.00000 40 -19.3270 2.00000 41 -19.3006 2.00000 42 -19.2878 2.00000 43 -19.2819 2.00000 44 -19.2814 2.00000 45 -19.2735 2.00000 46 -19.2665 2.00000 47 -19.2592 2.00000 48 -19.2000 2.00000 49 -19.1982 2.00000 50 -19.1846 2.00000 51 -19.1731 2.00000 52 -19.1598 2.00000 53 -19.1589 2.00000 54 -19.1155 2.00000 55 -19.1102 2.00000 56 -19.0993 2.00000 57 -19.0987 2.00000 58 -19.0947 2.00000 59 -19.0458 2.00000 60 -19.0246 2.00000 61 -18.9906 2.00000 62 -18.9719 2.00000 63 -13.7656 2.00000 64 -13.7611 2.00000 65 -13.7148 2.00000 66 -13.7138 2.00000 67 -13.0831 2.00000 68 -13.0795 2.00000 69 -12.9543 2.00000 70 -12.9509 2.00000 71 -11.9426 2.00000 72 -11.9421 2.00000 73 -11.8956 2.00000 74 -11.8942 2.00000 75 -11.8805 2.00000 76 -11.8801 2.00000 77 -11.6260 2.00000 78 -11.6249 2.00000 79 -11.5640 2.00000 80 -11.5595 2.00000 81 -11.5573 2.00000 82 -11.5561 2.00000 83 -11.5275 2.00000 84 -11.5214 2.00000 85 -11.4991 2.00000 86 -11.4949 2.00000 87 -11.4675 2.00000 88 -11.4665 2.00000 89 -11.4452 2.00000 90 -11.4437 2.00000 91 -11.4435 2.00000 92 -11.4402 2.00000 93 -11.4215 2.00000 94 -11.4204 2.00000 95 -9.6610 2.00000 96 -9.4716 2.00000 97 -9.4356 2.00000 98 -9.3935 2.00000 99 -9.2600 2.00000 100 -9.1189 2.00000 101 -9.0299 2.00000 102 -8.9306 2.00000 103 -8.0286 2.00000 104 -8.0215 2.00000 105 -7.9578 2.00000 106 -7.9023 2.00000 107 -7.8848 2.00000 108 -7.8779 2.00000 109 -7.8610 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5.82614 7.75030 0.012654 -0.012570 0.022380 8.57959 2.21041 7.83587 0.012654 0.012570 0.022380 10.53719 2.21041 1.68800 -0.012654 0.012570 -0.022380 19.74890 2.09340 6.38068 -0.028364 0.020675 0.020693 19.39072 2.09340 2.97204 0.028364 0.020675 -0.020693 9.37930 5.94315 3.05762 0.028364 -0.020675 -0.020693 9.73748 5.94315 6.46625 -0.028364 -0.020675 0.020693 3.68369 3.00327 3.24258 -0.041621 -0.040060 -0.024227 15.43309 3.00327 6.28129 0.041621 -0.040060 0.024227 25.44452 5.03327 6.19572 0.041621 0.040060 0.024227 13.69511 5.03327 3.15700 -0.041621 0.040060 -0.024227 12.20414 0.00000 8.16564 -0.033338 0.000000 -0.020630 6.91264 0.00000 1.35823 0.033338 0.000000 0.020630 1.95948 0.00000 2.47610 -0.012542 0.000000 -0.001789 17.15729 0.00000 7.04777 0.012542 0.000000 0.001789 1.42124 0.00000 3.91847 -0.028108 0.000000 0.009272 17.69553 0.00000 5.60540 0.028108 0.000000 -0.009272 10.90676 0.00000 7.19980 0.042789 0.000000 0.008303 8.21001 0.00000 2.32407 -0.042789 0.000000 -0.008303 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0.008490 18.57616 1.66149 3.29000 -0.059086 -0.038715 -0.008490 8.56474 6.37505 3.37557 -0.059086 0.038715 -0.008490 10.55204 6.37505 6.14830 0.059086 0.038715 0.008490 19.06973 1.38125 6.49364 -0.010777 -0.019196 -0.001340 20.06990 1.38125 2.85908 0.010777 -0.019196 0.001340 10.05848 6.65530 2.94466 0.010777 0.019196 0.001340 9.05830 6.65530 6.57921 -0.010777 0.019196 -0.001340 3.80884 2.03003 3.12913 0.012514 -0.007303 0.014069 15.30793 2.03003 6.39474 -0.012514 -0.007303 -0.014069 25.31936 6.00652 6.30916 -0.012514 0.007303 -0.014069 13.82027 6.00652 3.04356 0.012514 0.007303 0.014069 22.87047 3.20536 2.57516 -0.002438 0.011360 0.012658 16.26915 3.20536 6.77756 0.002438 0.011360 -0.012658 6.25773 4.83119 6.86314 0.002438 -0.011360 -0.012658 12.85905 4.83119 2.66073 -0.002438 -0.011360 0.012658 13.14058 0.00000 7.84623 0.027433 0.000000 -0.019239 5.97620 0.00000 1.67764 -0.027433 0.000000 0.019239 12.20854 0.00000 9.14705 0.005248 0.000000 -0.008728 6.90823 0.00000 0.37682 -0.005248 0.000000 0.008728 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8961567060 eV energy without entropy= -688.8961567060 energy(sigma->0) = -688.89615671 d Force = 0.2667708E-04[ 0.622E-05, 0.471E-04] d Energy = 0.2162500E-04 0.505E-05 d Force = 0.3399083E+00[ 0.340E+00, 0.340E+00] d Ewald = 0.1653008E+00 0.175E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3621968E-02 (-0.1437904E+00) number of electron 559.9999994 magnetization augmentation part 35.1816396 magnetization free energy = -0.676749602404E+03 energy without entropy= -0.676749602404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2722077E-02 (-0.3300488E-02) number of electron 559.9999994 magnetization augmentation part 35.1734571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 0.8809 free energy = -0.676752324482E+03 energy without entropy= -0.676752324482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1725875E-03 (-0.6166027E-04) number of electron 559.9999994 magnetization augmentation part 35.1721009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 1.0609 1.8994 free energy = -0.676752151894E+03 energy without entropy= -0.676752151894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3044348E-04 (-0.5106719E-04) number of electron 559.9999994 magnetization augmentation part 35.1732771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 2.1481 1.0258 0.8463 free energy = -0.676752121451E+03 energy without entropy= -0.676752121451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4189918E-05 (-0.8500487E-05) number of electron 559.9999994 magnetization augmentation part 35.1732771 magnetization free energy = -0.676752125640E+03 energy without entropy= -0.676752125640E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6984 2 -35.6984 3 -35.3427 4 -35.3427 5 -35.2429 6 -35.2429 7 -35.2429 8 -35.2429 9 -39.2491 10 -40.1637 11 -39.1462 12 -39.1462 13 -39.0993 14 -39.0993 15 -39.0993 16 -39.0993 17 -95.1128 18 -95.1128 19 -95.1128 20 -95.1128 21 -94.9711 22 -94.9711 23 -94.9711 24 -94.9711 25 -94.0791 26 -94.0791 27 -94.1691 28 -94.1691 29 -93.3561 30 -93.3561 31 -93.3561 32 -93.3561 33 -74.5176 34 -74.5176 35 -74.5176 36 -74.5176 37 -74.5332 38 -74.5332 39 -74.5332 40 -74.5332 41 -74.6347 42 -74.6347 43 -74.6347 44 -74.6347 45 -74.7828 46 -74.7828 47 -74.7828 48 -74.7828 49 -74.7046 50 -74.7046 51 -74.7046 52 -74.7046 53 -74.6001 54 -74.6001 55 -74.6001 56 -74.6001 57 -74.6709 58 -74.6709 59 -74.6709 60 -74.6709 61 -74.2652 62 -74.2652 63 -74.2652 64 -74.2652 65 -75.5882 66 -75.5882 67 -74.9646 68 -74.9646 69 -75.2963 70 -75.2963 71 -75.2963 72 -75.2963 73 -74.9065 74 -74.9065 75 -74.9065 76 -74.9065 77 -75.0107 78 -75.0107 79 -75.0107 80 -75.0107 81 -75.1725 82 -75.1724 83 -75.1725 84 -75.1724 85 -75.1138 86 -75.1138 87 -39.0855 88 -39.0855 89 -38.8608 90 -38.8608 91 -38.0806 92 -38.0806 93 -39.0296 94 -39.0296 95 -38.3726 96 -38.3726 97 -38.3726 98 -38.3726 99 -38.9670 100 -38.9671 101 -38.9670 102 -38.9671 103 -38.3053 104 -38.3053 105 -38.3053 106 -38.3053 107 -38.5777 108 -38.5778 109 -38.5777 110 -38.5778 111 -38.8479 112 -38.8478 113 -38.8479 114 -38.8478 115 -38.4219 116 -38.4220 117 -38.4219 118 -38.4220 119 -38.7555 120 -38.7555 121 -38.7555 122 -38.7555 123 -38.3809 124 -38.3809 125 -38.3809 126 -38.3809 127 -38.6801 128 -38.6801 129 -38.7561 130 -38.7561 E-fermi : -0.2495 XC(G=0): -8.4265 alpha+bet : -7.5561 Fermi energy: -0.2495132135 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4132 2.00000 2 -28.4132 2.00000 3 -28.0728 2.00000 4 -28.0727 2.00000 5 -27.9659 2.00000 6 -27.9658 2.00000 7 -27.9601 2.00000 8 -27.9601 2.00000 9 -23.5024 2.00000 10 -23.4948 2.00000 11 -23.4419 2.00000 12 -23.4400 2.00000 13 -23.3678 2.00000 14 -23.3577 2.00000 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65 -13.7157 2.00000 66 -13.7148 2.00000 67 -13.0872 2.00000 68 -13.0837 2.00000 69 -12.9587 2.00000 70 -12.9553 2.00000 71 -11.9421 2.00000 72 -11.9415 2.00000 73 -11.8952 2.00000 74 -11.8938 2.00000 75 -11.8803 2.00000 76 -11.8799 2.00000 77 -11.6261 2.00000 78 -11.6250 2.00000 79 -11.5645 2.00000 80 -11.5599 2.00000 81 -11.5579 2.00000 82 -11.5566 2.00000 83 -11.5297 2.00000 84 -11.5237 2.00000 85 -11.5017 2.00000 86 -11.4976 2.00000 87 -11.4699 2.00000 88 -11.4690 2.00000 89 -11.4476 2.00000 90 -11.4461 2.00000 91 -11.4460 2.00000 92 -11.4426 2.00000 93 -11.4240 2.00000 94 -11.4229 2.00000 95 -9.6602 2.00000 96 -9.4705 2.00000 97 -9.4348 2.00000 98 -9.3937 2.00000 99 -9.2583 2.00000 100 -9.1200 2.00000 101 -9.0308 2.00000 102 -8.9325 2.00000 103 -8.0323 2.00000 104 -8.0246 2.00000 105 -7.9557 2.00000 106 -7.8994 2.00000 107 -7.8821 2.00000 108 -7.8753 2.00000 109 -7.8608 2.00000 110 -7.7841 2.00000 111 -7.7825 2.00000 112 -7.7307 2.00000 113 -7.7185 2.00000 114 -7.7179 2.00000 115 -7.6977 2.00000 116 -7.6859 2.00000 117 -7.6521 2.00000 118 -7.6026 2.00000 119 -7.5682 2.00000 120 -7.5602 2.00000 121 -7.4262 2.00000 122 -7.4249 2.00000 123 -7.3519 2.00000 124 -7.2014 2.00000 125 -7.1936 2.00000 126 -7.1360 2.00000 127 -7.1314 2.00000 128 -7.0819 2.00000 129 -7.0090 2.00000 130 -6.9805 2.00000 131 -6.8070 2.00000 132 -6.8052 2.00000 133 -6.7957 2.00000 134 -6.7432 2.00000 135 -6.7135 2.00000 136 -6.6908 2.00000 137 -6.6110 2.00000 138 -6.5546 2.00000 139 -6.5529 2.00000 140 -6.4812 2.00000 141 -6.4355 2.00000 142 -6.3962 2.00000 143 -6.3102 2.00000 144 -6.3033 2.00000 145 -6.1977 2.00000 146 -6.1530 2.00000 147 -6.0145 2.00000 148 -5.9665 2.00000 149 -5.5678 2.00000 150 -5.5186 2.00000 151 -5.4963 2.00000 152 -5.4473 2.00000 153 -5.4175 2.00000 154 -5.4169 2.00000 155 -5.1831 2.00000 156 -5.1079 2.00000 157 -5.1074 2.00000 158 -4.8895 2.00000 159 -4.8643 2.00000 160 -4.8603 2.00000 161 -4.6802 2.00000 162 -4.6670 2.00000 163 -4.4835 2.00000 164 -4.4827 2.00000 165 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6.15592 0.020053 0.019727 0.022711 19.07115 1.38114 6.49441 0.003907 -0.006150 -0.004415 20.07262 1.38114 2.86549 -0.003907 -0.006150 0.004415 10.06053 6.65591 2.94947 -0.003907 0.006150 0.004415 9.05906 6.65591 6.57839 0.003907 0.006150 -0.004415 3.81065 2.02907 3.13047 0.006171 -0.012794 0.009237 15.30894 2.02907 6.39740 -0.006171 -0.012794 -0.009237 25.32103 6.00799 6.31341 -0.006171 0.012794 -0.009237 13.82274 6.00799 3.04648 0.006171 0.012794 0.009237 22.87188 3.20445 2.57979 -0.006568 0.004764 0.008792 16.27189 3.20445 6.78011 0.006568 0.004764 -0.008792 6.25980 4.83261 6.86409 0.006568 -0.004764 -0.008792 12.85979 4.83261 2.66377 -0.006568 -0.004764 0.008792 13.13919 0.00000 7.84942 0.006825 -0.000000 -0.015152 5.98040 0.00000 1.67844 -0.006825 -0.000000 0.015152 12.20711 0.00000 9.15062 0.003747 -0.000000 -0.021577 6.91249 0.00000 0.37725 -0.003747 -0.000000 0.021577 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8982361402 eV energy without entropy= -688.8982361402 energy(sigma->0) = -688.89823614 d Force = 0.2087454E-02[ 0.148E-02, 0.269E-02] d Energy = 0.2079434E-02 0.802E-05 d Force = 0.7750810E-01[ 0.793E-01, 0.757E-01] d Ewald =-0.1386550E+01 0.146E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002079 1 .order -0.002071 -0.002695 -0.001448 (g-gl).g = 0.738E-02 g.g = 0.653E-02 gl.gl = 0.112E-01 g(Force) = 0.649E-02 g(Stress)= 0.425E-04 ortho = 0.106E-03 gamma = 0.65727 trial = 0.40829 opt step = 0.88207 (harmonic = 0.88207) maximal distance =0.01266228 next E = -688.899068 (d E = -0.00291) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2111924E-02 (-0.1942371E+00) number of electron 559.9999992 magnetization augmentation part 35.1811590 magnetization free energy = -0.676754233375E+03 energy without entropy= -0.676754233375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3756473E-02 (-0.4518931E-02) number of electron 559.9999992 magnetization augmentation part 35.1716185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 0.8805 free energy = -0.676757989847E+03 energy without entropy= -0.676757989847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2298018E-03 (-0.8251275E-04) number of electron 559.9999992 magnetization augmentation part 35.1700918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 1.0567 1.9111 free energy = -0.676757760046E+03 energy without entropy= -0.676757760046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3868463E-04 (-0.6980928E-04) number of electron 559.9999992 magnetization augmentation part 35.1714646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 2.1466 1.0254 0.8480 free energy = -0.676757721361E+03 energy without entropy= -0.676757721361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5351743E-05 (-0.1164354E-04) number of electron 559.9999992 magnetization augmentation part 35.1716639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.3649 1.0759 1.0759 0.8243 free energy = -0.676757726713E+03 energy without entropy= -0.676757726713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2018249E-05 (-0.2416731E-05) number of electron 559.9999992 magnetization augmentation part 35.1716639 magnetization free energy = -0.676757724694E+03 energy without entropy= -0.676757724694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6986 2 -35.6986 3 -35.3439 4 -35.3439 5 -35.2469 6 -35.2469 7 -35.2469 8 -35.2469 9 -39.2473 10 -40.1689 11 -39.1489 12 -39.1489 13 -39.1007 14 -39.1007 15 -39.1007 16 -39.1007 17 -95.1092 18 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6.57744 0.021080 -0.008676 -0.007841 3.81274 2.02797 3.13201 -0.001209 -0.019641 0.003573 15.31012 2.02797 6.40048 0.001209 -0.019641 -0.003573 25.32298 6.00969 6.31834 0.001209 0.019641 -0.003573 13.82561 6.00969 3.04987 -0.001209 0.019641 0.003573 22.87351 3.20339 2.58516 -0.012501 -0.002757 0.003792 16.27507 3.20339 6.78306 0.012501 -0.002757 -0.003792 6.26221 4.83426 6.86520 0.012501 0.002757 -0.003792 12.86065 4.83426 2.66730 -0.012501 0.002757 0.003792 13.13758 0.00000 7.85313 -0.018483 0.000000 -0.010220 5.98528 0.00000 1.67937 0.018483 0.000000 0.010220 12.20544 0.00000 9.15475 0.001689 0.000000 -0.039325 6.91742 0.00000 0.37774 -0.001689 -0.000000 0.039325 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8991238390 eV energy without entropy= -688.8991238390 energy(sigma->0) = -688.89912384 d Force = 0.9089243E-03[ 0.950E-04, 0.172E-02] d Energy = 0.8876988E-03 0.212E-04 d Force = 0.9438209E-01[ 0.967E-01, 0.920E-01] d Ewald =-0.1603496E+01 0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2376576E-02 (-0.1577785E+00) number of electron 559.9999991 magnetization augmentation part 35.1803846 magnetization free energy = -0.676760103288E+03 energy without entropy= -0.676760103288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3174328E-02 (-0.3685775E-02) number of electron 559.9999991 magnetization augmentation part 35.1746767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 0.8974 free energy = -0.676763277616E+03 energy without entropy= -0.676763277616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2166139E-03 (-0.6533081E-04) number of electron 559.9999991 magnetization augmentation part 35.1741099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 1.0404 2.0249 free energy = -0.676763061002E+03 energy without entropy= -0.676763061002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2875374E-04 (-0.6043055E-04) number of electron 559.9999991 magnetization augmentation part 35.1754731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.2272 1.0010 1.0010 free energy = -0.676763032248E+03 energy without entropy= -0.676763032248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3340188E-05 (-0.1030298E-04) number of electron 559.9999991 magnetization augmentation part 35.1752482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.4063 1.1095 1.1095 0.7998 free energy = -0.676763035589E+03 energy without entropy= -0.676763035589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.1171742E-05 (-0.1283436E-05) number of electron 559.9999991 magnetization augmentation part 35.1752482 magnetization free energy = -0.676763034417E+03 energy without entropy= -0.676763034417E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6964 2 -35.6964 3 -35.3456 4 -35.3456 5 -35.2486 6 -35.2486 7 -35.2486 8 -35.2486 9 -39.2447 10 -40.1850 11 -39.1499 12 -39.1499 13 -39.1045 14 -39.1045 15 -39.1045 16 -39.1045 17 -95.1055 18 -95.1055 19 -95.1055 20 -95.1055 21 -94.9781 22 -94.9781 23 -94.9781 24 -94.9781 25 -94.0826 26 -94.0826 27 -94.1783 28 -94.1783 29 -93.3618 30 -93.3618 31 -93.3618 32 -93.3618 33 -74.5263 34 -74.5263 35 -74.5263 36 -74.5263 37 -74.5297 38 -74.5297 39 -74.5297 40 -74.5297 41 -74.6206 42 -74.6206 43 -74.6206 44 -74.6206 45 -74.7745 46 -74.7745 47 -74.7745 48 -74.7745 49 -74.7157 50 -74.7157 51 -74.7157 52 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12.86063 4.83585 2.67033 -0.014648 0.011309 -0.001028 13.13516 0.00000 7.85566 -0.009814 0.000000 -0.013293 5.98982 0.00000 1.68026 0.009814 0.000000 0.013293 12.20338 0.00000 9.15703 0.002626 0.000000 -0.020939 6.92159 0.00000 0.37888 -0.002626 0.000000 0.020939 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9011159690 eV energy without entropy= -688.9011159690 energy(sigma->0) = -688.90111597 d Force = 0.1972804E-02[ 0.929E-03, 0.302E-02] d Energy = 0.1992130E-02-0.193E-04 d Force =-0.1564061E+01[-0.157E+01,-0.156E+01] d Ewald =-0.2357947E+01 0.794E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001992 1 .order -0.001957 -0.002988 -0.000926 (g-gl).g = 0.720E-02 g.g = 0.761E-02 gl.gl = 0.653E-02 g(Force) = 0.747E-02 g(Stress)= 0.139E-03 ortho = 0.729E-05 gamma = 1.10209 trial = 0.39243 opt step = 0.56881 (harmonic = 0.56881) maximal distance =0.00973369 next E = -688.901289 (d E = -0.00217) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.1124392E-02 (-0.3191697E-01) number of electron 559.9999990 magnetization augmentation part 35.1789963 magnetization free energy = -0.676764159981E+03 energy without entropy= -0.676764159981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6478270E-03 (-0.7491734E-03) number of electron 559.9999990 magnetization augmentation part 35.1764210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 0.8999 free energy = -0.676764807808E+03 energy without entropy= -0.676764807808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4346391E-04 (-0.1316795E-04) number of electron 559.9999990 magnetization augmentation part 35.1762267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 1.0383 2.0357 free energy = -0.676764764344E+03 energy without entropy= -0.676764764344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6156020E-05 (-0.1226372E-04) number of electron 559.9999990 magnetization augmentation part 35.1768535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.2339 1.0027 1.0027 free energy = -0.676764758188E+03 energy without entropy= -0.676764758188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.9313226E-08 (-0.2097911E-05) number of electron 559.9999990 magnetization augmentation part 35.1768535 magnetization free energy = -0.676764758178E+03 energy without entropy= -0.676764758178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6951 2 -35.6951 3 -35.3466 4 -35.3466 5 -35.2492 6 -35.2492 7 -35.2492 8 -35.2492 9 -39.2433 10 -40.1929 11 -39.1502 12 -39.1502 13 -39.1064 14 -39.1064 15 -39.1064 16 -39.1064 17 -95.1038 18 -95.1038 19 -95.1038 20 -95.1038 21 -94.9795 22 -94.9795 23 -94.9795 24 -94.9795 25 -94.0830 26 -94.0830 27 -94.1809 28 -94.1809 29 -93.3614 30 -93.3614 31 -93.3614 32 -93.3614 33 -74.5300 34 -74.5300 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0.002088 25.32395 6.01252 6.32392 0.013886 0.007125 0.002088 13.82847 6.01252 3.05404 -0.013886 0.007125 -0.002088 22.87387 3.20194 2.59195 -0.015391 -0.015150 -0.003044 16.27855 3.20194 6.78601 0.015391 -0.015150 0.003044 6.26530 4.83656 6.86575 0.015391 0.015150 0.003044 12.86062 4.83656 2.67169 -0.015391 0.015150 -0.003044 13.13407 0.00000 7.85679 -0.005651 0.000000 -0.014739 5.99186 0.00000 1.68066 0.005651 0.000000 0.014739 12.20245 0.00000 9.15806 0.003076 0.000000 -0.012273 6.92347 0.00000 0.37939 -0.003076 0.000000 0.012273 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9013515854 eV energy without entropy= -688.9013515854 energy(sigma->0) = -688.90135159 d Force = 0.2148098E-03[ 0.122E-04, 0.417E-03] d Energy = 0.2356164E-03-0.208E-04 d Force =-0.7039526E+00[-0.704E+00,-0.704E+00] d Ewald =-0.1060375E+01 0.356E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2381908E-02 (-0.9854546E-01) number of electron 559.9999989 magnetization augmentation part 35.1805036 magnetization free energy = -0.676767140096E+03 energy without entropy= -0.676767140096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2041851E-02 (-0.2378021E-02) number of electron 559.9999989 magnetization augmentation part 35.1764474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 0.9494 free energy = -0.676769181947E+03 energy without entropy= -0.676769181947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1452939E-03 (-0.4846533E-04) number of electron 559.9999989 magnetization augmentation part 35.1749792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.0514 1.8575 free energy = -0.676769036653E+03 energy without entropy= -0.676769036653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1526024E-04 (-0.3612265E-04) number of electron 559.9999989 magnetization augmentation part 35.1753511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 2.1834 1.0130 1.0130 free energy = -0.676769021393E+03 energy without entropy= -0.676769021393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1893713E-05 (-0.5463467E-05) number of electron 559.9999989 magnetization augmentation part 35.1753511 magnetization free energy = -0.676769023286E+03 energy without entropy= -0.676769023286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6938 2 -35.6938 3 -35.3458 4 -35.3458 5 -35.2507 6 -35.2507 7 -35.2507 8 -35.2507 9 -39.2426 10 -40.1921 11 -39.1503 12 -39.1503 13 -39.1106 14 -39.1106 15 -39.1106 16 -39.1106 17 -95.1042 18 -95.1042 19 -95.1042 20 -95.1042 21 -94.9822 22 -94.9822 23 -94.9822 24 -94.9822 25 -94.0827 26 -94.0827 27 -94.1818 28 -94.1818 29 -93.3624 30 -93.3624 31 -93.3624 32 -93.3624 33 -74.5342 34 -74.5342 35 -74.5342 36 -74.5342 37 -74.5214 38 -74.5214 39 -74.5214 40 -74.5214 41 -74.6267 42 -74.6267 43 -74.6267 44 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-.113E+02 0.668E-06 0.799E+02 0.114E+02 -.168E-12 -.881E+02 -.164E+00 0.000E+00 0.814E+01 0.262E-03 -.958E-07 0.215E-03 ----------------------------------------------------------------------------------------------- -.321E-09 -.855E-10 0.271E-09 -.336E-12 0.839E-12 -.881E-12 -.160E-13 -.355E-13 0.888E-14 0.218E-10 -.119E-10 -.130E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42334 0.00000 3.97659 0.009190 0.000000 0.017891 5.70435 0.00000 5.56252 -0.009190 0.000000 -0.017891 2.95551 0.00000 9.01852 0.004839 0.000000 -0.021107 16.17218 0.00000 0.52059 -0.004839 0.000000 0.021107 23.11567 4.92953 8.02315 0.010561 0.001656 0.008797 16.03918 4.92953 1.35883 -0.010561 0.001656 -0.008797 6.02560 3.11023 1.43739 -0.010561 -0.001656 -0.008797 13.10209 3.11023 8.10171 0.010561 -0.001656 0.008797 9.56385 0.00000 4.76955 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.55706 4.01988 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20.57060 1.34340 9.41434 -0.023924 0.001154 -0.012702 18.58425 1.34340 -0.03235 0.023924 0.001154 0.012702 8.57067 6.69637 0.04621 0.023924 -0.001154 0.012702 10.55702 6.69637 9.49290 -0.023924 -0.001154 -0.012702 21.54520 3.08256 1.41384 -0.004861 -0.002227 0.005685 17.60966 3.08256 7.96814 0.004861 -0.002227 -0.005685 7.59608 4.95721 8.04670 0.004861 0.002227 -0.005685 11.53162 4.95721 1.49240 -0.004861 0.002227 0.005685 22.97524 5.32502 4.95117 -0.013315 -0.007241 0.004198 16.17961 5.32502 4.43081 0.013315 -0.007241 -0.004198 6.16603 2.71475 4.50937 0.013315 0.007241 -0.004198 12.96166 2.71475 5.02973 -0.013315 0.007241 0.004198 3.42483 2.68858 0.10474 0.015725 0.005508 0.006389 15.70286 2.68858 9.43437 -0.015725 0.005508 -0.006389 25.71644 5.35119 9.35581 -0.015725 -0.005508 -0.006389 13.43841 5.35119 0.02618 0.015725 -0.005508 0.006389 1.10882 0.00000 2.99701 0.031313 0.000000 0.042341 18.01888 0.00000 6.54209 -0.031313 -0.000000 -0.042341 10.00896 0.00000 6.76551 -0.028833 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16.28085 3.20118 6.78692 -0.012074 -0.023048 -0.013998 6.26727 4.83859 6.86548 -0.012074 0.023048 -0.013998 12.86042 4.83859 2.67363 0.012074 0.023048 0.013998 13.13215 0.00000 7.85766 0.023186 -0.000000 -0.023032 5.99554 0.00000 1.68145 -0.023186 0.000000 0.023032 12.20097 0.00000 9.15868 0.006166 0.000000 -0.008251 6.92672 0.00000 0.38043 -0.006166 -0.000000 0.008251 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9030190633 eV energy without entropy= -688.9030190632 energy(sigma->0) = -688.90301906 d Force = 0.1581138E-02[ 0.865E-03, 0.230E-02] d Energy = 0.1667478E-02-0.863E-04 d Force = 0.1757800E+01[ 0.176E+01, 0.176E+01] d Ewald = 0.8961893E+00 0.862E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001667 1 .order -0.001655 -0.002418 -0.000892 (g-gl).g = 0.541E-02 g.g = 0.558E-02 gl.gl = 0.761E-02 g(Force) = 0.532E-02 g(Stress)= 0.258E-03 ortho = 0.102E-03 gamma = 0.71136 trial = 0.42770 opt step = 0.67772 (harmonic = 0.67772) maximal distance =0.00878283 next E = -688.903267 (d E = -0.00192) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1126345E-02 (-0.3365603E-01) number of electron 559.9999988 magnetization augmentation part 35.1778237 magnetization free energy = -0.676770147738E+03 energy without entropy= -0.676770147738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7072018E-03 (-0.8187671E-03) number of electron 559.9999988 magnetization augmentation part 35.1754948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 0.9658 free energy = -0.676770854939E+03 energy without entropy= -0.676770854939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4662846E-04 (-0.1651051E-04) number of electron 559.9999988 magnetization augmentation part 35.1747051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 1.0438 1.8875 free energy = -0.676770808311E+03 energy without entropy= -0.676770808311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3152236E-05 (-0.1201201E-04) number of electron 559.9999988 magnetization augmentation part 35.1749490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.2097 1.0178 1.0178 free energy = -0.676770805159E+03 energy without entropy= -0.676770805159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) :-0.1654989E-06 (-0.1726720E-05) number of electron 559.9999988 magnetization augmentation part 35.1749490 magnetization free energy = -0.676770805324E+03 energy without entropy= -0.676770805324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6931 2 -35.6931 3 -35.3450 4 -35.3450 5 -35.2519 6 -35.2519 7 -35.2519 8 -35.2519 9 -39.2424 10 -40.1912 11 -39.1503 12 -39.1503 13 -39.1133 14 -39.1133 15 -39.1133 16 -39.1133 17 -95.1044 18 -95.1044 19 -95.1044 20 -95.1044 21 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-0.019291 0.019808 0.000575 15.31183 2.02439 6.40533 0.019291 0.019808 -0.000575 25.32561 6.01612 6.32746 0.019291 -0.019808 -0.000575 13.83067 6.01612 3.05688 -0.019291 -0.019808 0.000575 22.87407 3.20073 2.59689 0.027977 -0.027618 0.023928 16.28220 3.20073 6.78745 -0.027977 -0.027618 -0.023928 6.26843 4.83978 6.86532 -0.027977 0.027618 -0.023928 12.86030 4.83978 2.67476 0.027977 0.027618 0.023928 13.13103 0.00000 7.85816 0.040281 0.000000 -0.027984 5.99770 0.00000 1.68191 -0.040281 0.000000 0.027984 12.20011 0.00000 9.15904 0.007937 0.000000 -0.005902 6.92862 0.00000 0.38103 -0.007937 0.000000 0.005902 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9032855256 eV energy without entropy= -688.9032855255 energy(sigma->0) = -688.90328553 d Force = 0.2575335E-03[ 0.954E-05, 0.506E-03] d Energy = 0.2664623E-03-0.893E-05 d Force = 0.1027579E+01[ 0.103E+01, 0.103E+01] d Ewald = 0.5241154E+00 0.503E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1887848E-02 (-0.6444275E-01) number of electron 559.9999988 magnetization augmentation part 35.1758917 magnetization free energy = -0.676772693007E+03 energy without entropy= -0.676772693007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1316559E-02 (-0.1508580E-02) number of electron 559.9999988 magnetization augmentation part 35.1740903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 0.8898 free energy = -0.676774009565E+03 energy without entropy= -0.676774009565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7669430E-04 (-0.2797160E-04) number of electron 559.9999988 magnetization augmentation part 35.1731049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 1.0253 1.8527 free energy = -0.676773932871E+03 energy without entropy= -0.676773932871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7646777E-05 (-0.2490737E-04) number of electron 559.9999988 magnetization augmentation part 35.1730253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.1826 0.9543 0.9543 free energy = -0.676773925224E+03 energy without entropy= -0.676773925224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1766290E-05 (-0.4214115E-05) number of electron 559.9999988 magnetization augmentation part 35.1730253 magnetization free energy = -0.676773926990E+03 energy without entropy= -0.676773926990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6921 2 -35.6921 3 -35.3463 4 -35.3463 5 -35.2524 6 -35.2524 7 -35.2524 8 -35.2524 9 -39.2395 10 -40.1944 11 -39.1508 12 -39.1508 13 -39.1132 14 -39.1132 15 -39.1132 16 -39.1132 17 -95.1046 18 -95.1046 19 -95.1046 20 -95.1046 21 -94.9852 22 -94.9852 23 -94.9852 24 -94.9852 25 -94.0827 26 -94.0827 27 -94.1841 28 -94.1841 29 -93.3646 30 -93.3646 31 -93.3646 32 -93.3646 33 -74.5354 34 -74.5354 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18.12590 6.58196 5.05771 -0.007959 0.008178 -0.005840 8.11201 1.45957 5.13488 -0.007959 -0.008178 -0.005840 11.01760 1.45957 4.40584 0.007959 -0.008178 0.005840 20.57264 1.34364 9.41660 -0.008635 0.009683 -0.012322 18.58475 1.34364 -0.03023 0.008635 0.009683 0.012322 8.57086 6.69790 0.04695 0.008635 -0.009683 0.012322 10.55875 6.69790 9.49378 -0.008635 -0.009683 -0.012322 21.54675 3.08238 1.41670 -0.004036 0.006315 0.024989 17.61063 3.08238 7.96968 0.004036 0.006315 -0.024989 7.59675 4.95916 8.04685 0.004036 -0.006315 -0.024989 11.53286 4.95916 1.49387 -0.004036 -0.006315 0.024989 22.97609 5.32595 4.95375 -0.012168 -0.005016 0.010088 16.18129 5.32595 4.43263 0.012168 -0.005016 -0.010088 6.16740 2.71558 4.50980 0.012168 0.005016 -0.010088 12.96221 2.71558 5.03092 -0.012168 0.005016 0.010088 3.42649 2.68845 0.10517 -0.005375 0.008506 0.003876 15.70312 2.68845 9.43556 0.005375 0.008506 -0.003876 25.71701 5.35308 9.35839 0.005375 -0.008506 -0.003876 13.44037 5.35308 0.02799 -0.005375 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25.32613 6.01768 6.32849 0.018877 -0.020823 -0.001547 13.83125 6.01768 3.05789 -0.018877 -0.020823 0.001547 22.87411 3.19987 2.59899 0.027381 -0.026953 0.023547 16.28327 3.19987 6.78738 -0.027381 -0.026953 -0.023547 6.26939 4.84167 6.86456 -0.027381 0.026953 -0.023547 12.86022 4.84167 2.67617 0.027381 0.026953 0.023547 13.12968 0.00000 7.85806 0.034955 0.000000 -0.027013 5.99993 0.00000 1.68266 -0.034955 0.000000 0.027013 12.19871 0.00000 9.15899 0.008369 0.000000 -0.005068 6.93090 0.00000 0.38173 -0.008369 0.000000 0.005068 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9047959497 eV energy without entropy= -688.9047959497 energy(sigma->0) = -688.90479595 d Force = 0.1506327E-02[ 0.127E-02, 0.174E-02] d Energy = 0.1510424E-02-0.410E-05 d Force = 0.1914479E+01[ 0.192E+01, 0.191E+01] d Ewald = 0.1415331E+01 0.499E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001510 1 .order -0.001500 -0.001740 -0.001259 (g-gl).g = 0.784E-02 g.g = 0.758E-02 gl.gl = 0.558E-02 g(Force) = 0.749E-02 g(Stress)= 0.814E-04 ortho =-0.329E-04 gamma = 1.40438 trial = 0.23114 opt step = 0.83582 (harmonic = 0.83582) maximal distance =0.01566256 next E = -688.906432 (d E = -0.00315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2578939E-02 (-0.4409289E+00) number of electron 559.9999992 magnetization augmentation part 35.1753849 magnetization free energy = -0.676771346285E+03 energy without entropy= -0.676771346285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8982434E-02 (-0.1029956E-01) number of electron 559.9999992 magnetization augmentation part 35.1707915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 0.8846 free energy = -0.676780328719E+03 energy without entropy= -0.676780328719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5357812E-03 (-0.1923124E-03) number of electron 559.9999992 magnetization augmentation part 35.1678720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 1.0259 1.8415 free energy = -0.676779792938E+03 energy without entropy= -0.676779792938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6331356E-04 (-0.1706265E-03) number of electron 559.9999992 magnetization augmentation part 35.1674594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.1833 0.9535 0.9535 free energy = -0.676779729624E+03 energy without entropy= -0.676779729624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1441866E-04 (-0.2932611E-04) number of electron 559.9999992 magnetization augmentation part 35.1681360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.3893 1.0581 1.0581 0.8110 free energy = -0.676779744043E+03 energy without entropy= -0.676779744043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5493057E-06 (-0.5183374E-05) number of electron 559.9999992 magnetization augmentation part 35.1681360 magnetization free energy = -0.676779744592E+03 energy without entropy= -0.676779744592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6896 2 -35.6896 3 -35.3504 4 -35.3504 5 -35.2533 6 -35.2533 7 -35.2533 8 -35.2533 9 -39.2306 10 -40.2039 11 -39.1524 12 -39.1524 13 -39.1123 14 -39.1123 15 -39.1123 16 -39.1123 17 -95.1043 18 -95.1043 19 -95.1043 20 -95.1043 21 -94.9892 22 -94.9892 23 -94.9892 24 -94.9892 25 -94.0839 26 -94.0839 27 -94.1896 28 -94.1896 29 -93.3681 30 -93.3681 31 -93.3681 32 -93.3681 33 -74.5316 34 -74.5316 35 -74.5316 36 -74.5316 37 -74.5239 38 -74.5239 39 -74.5239 40 -74.5239 41 -74.6231 42 -74.6231 43 -74.6231 44 -74.6231 45 -74.7747 46 -74.7747 47 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-.882E+02 -.164E+00 -.265E-22 0.815E+01 -.249E-03 -.495E-07 -.550E-03 ----------------------------------------------------------------------------------------------- -.440E-10 -.146E-09 0.929E-10 -.480E-13 0.353E-12 -.512E-12 0.142E-13 0.169E-13 -.142E-13 -.132E-10 0.974E-12 -.275E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42342 0.00000 3.97801 0.010746 -0.000000 0.017780 5.70850 0.00000 5.56441 -0.010746 -0.000000 -0.017780 2.96370 0.00000 9.02415 0.005144 -0.000000 -0.019317 16.16822 0.00000 0.51827 -0.005144 -0.000000 0.019317 23.11705 4.93180 8.03011 0.011977 0.006052 -0.001893 16.04323 4.93180 1.36160 -0.011977 0.006052 0.001893 6.02905 3.11242 1.43696 -0.011977 -0.006052 0.001893 13.10287 3.11242 8.10546 0.011977 -0.006052 -0.001893 9.56596 0.00000 4.77121 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.55887 4.02211 4.80889 -0.000000 -0.000000 0.000000 14.57305 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3.19761 6.78721 -0.025461 -0.025168 -0.022339 6.27190 4.84661 6.86257 -0.025461 0.025168 -0.022339 12.86002 4.84661 2.67985 0.025461 0.025168 0.022339 13.12615 0.00000 7.85780 0.020072 -0.000000 -0.024179 6.00577 0.00000 1.68463 -0.020072 -0.000000 0.024179 12.19507 0.00000 9.15886 0.009339 -0.000000 -0.003766 6.93685 0.00000 0.38356 -0.009339 -0.000000 0.003766 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9064127217 eV energy without entropy= -688.9064127217 energy(sigma->0) = -688.90641272 d Force = 0.1606686E-02[-0.104E-03, 0.332E-02] d Energy = 0.1616772E-02-0.101E-04 d Force = 0.5020192E+01[ 0.503E+01, 0.501E+01] d Ewald = 0.3718440E+01 0.130E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7648083E-03 (-0.1492644E+00) number of electron 559.9999993 magnetization augmentation part 35.1679942 magnetization free energy = -0.676778979234E+03 energy without entropy= -0.676778979234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3112076E-02 (-0.3490236E-02) number of electron 559.9999993 magnetization augmentation part 35.1709651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 0.9252 free energy = -0.676782091311E+03 energy without entropy= -0.676782091311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1957441E-03 (-0.5869057E-04) number of electron 559.9999993 magnetization augmentation part 35.1719303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 1.0251 2.0740 free energy = -0.676781895567E+03 energy without entropy= -0.676781895567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2187229E-04 (-0.5609403E-04) number of electron 559.9999993 magnetization augmentation part 35.1720008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 2.2581 0.9735 0.9735 free energy = -0.676781873694E+03 energy without entropy= -0.676781873694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5096095E-05 (-0.9719725E-05) number of electron 559.9999993 magnetization augmentation part 35.1720008 magnetization free energy = -0.676781878791E+03 energy without entropy= -0.676781878791E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6867 2 -35.6867 3 -35.3504 4 -35.3504 5 -35.2518 6 -35.2518 7 -35.2518 8 -35.2518 9 -39.2230 10 -40.2120 11 -39.1507 12 -39.1507 13 -39.1131 14 -39.1131 15 -39.1131 16 -39.1131 17 -95.1008 18 -95.1008 19 -95.1008 20 -95.1008 21 -94.9886 22 -94.9886 23 -94.9886 24 -94.9886 25 -94.0830 26 -94.0830 27 -94.1950 28 -94.1950 29 -93.3667 30 -93.3667 31 -93.3667 32 -93.3667 33 -74.5396 34 -74.5396 35 -74.5396 36 -74.5396 37 -74.5225 38 -74.5225 39 -74.5225 40 -74.5225 41 -74.6240 42 -74.6240 43 -74.6240 44 -74.6240 45 -74.7694 46 -74.7694 47 -74.7694 48 -74.7694 49 -74.7227 50 -74.7227 51 -74.7227 52 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XC(G=0): -8.4225 alpha+bet : -7.5502 Fermi energy: -0.3771552520 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4016 2.00000 2 -28.4016 2.00000 3 -28.0809 2.00000 4 -28.0808 2.00000 5 -27.9749 2.00000 6 -27.9749 2.00000 7 -27.9692 2.00000 8 -27.9692 2.00000 9 -23.4885 2.00000 10 -23.4808 2.00000 11 -23.4278 2.00000 12 -23.4259 2.00000 13 -23.3862 2.00000 14 -23.3762 2.00000 15 -23.3333 2.00000 16 -23.3257 2.00000 17 -20.3574 2.00000 18 -20.3445 2.00000 19 -20.0109 2.00000 20 -20.0022 2.00000 21 -19.9946 2.00000 22 -19.9845 2.00000 23 -19.9213 2.00000 24 -19.9181 2.00000 25 -19.8272 2.00000 26 -19.8223 2.00000 27 -19.7853 2.00000 28 -19.7754 2.00000 29 -19.7242 2.00000 30 -19.7100 2.00000 31 -19.7047 2.00000 32 -19.7042 2.00000 33 -19.6677 2.00000 34 -19.6572 2.00000 35 -19.6050 2.00000 36 -19.5887 2.00000 37 -19.4365 2.00000 38 -19.4176 2.00000 39 -19.3318 2.00000 40 -19.3117 2.00000 41 -19.3084 2.00000 42 -19.2756 2.00000 43 -19.2696 2.00000 44 -19.2665 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0.594E-03 ----------------------------------------------------------------------------------------------- -.162E-09 -.194E-09 -.136E-09 0.293E-12 0.821E-13 -.441E-12 0.240E-13 0.711E-14 0.142E-13 0.322E-11 0.681E-11 0.224E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42238 0.00000 3.97850 0.010265 0.000000 0.017070 5.70913 0.00000 5.56425 -0.010265 0.000000 -0.017070 2.96626 0.00000 9.02496 0.006532 0.000000 -0.017494 16.16524 0.00000 0.51779 -0.006532 0.000000 0.017494 23.11554 4.93236 8.03176 0.014347 0.006678 -0.004063 16.04284 4.93236 1.36240 -0.014347 0.006678 0.004063 6.02940 3.11285 1.43669 -0.014347 -0.006678 0.004063 13.10211 3.11285 8.10606 0.014347 -0.006678 -0.004063 9.56575 0.00000 4.77138 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.55904 4.02261 4.80853 0.000000 0.000000 0.000000 14.57247 4.02261 4.73423 0.000000 0.000000 0.000000 19.82448 3.95630 2.26302 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1.21582 -0.000811 -0.004479 -0.008255 20.54212 3.70863 8.77075 0.027027 -0.000371 -0.015162 18.61626 3.70863 0.62341 -0.027027 -0.000371 0.015162 8.60282 4.33658 0.69770 -0.027027 0.000371 0.015162 10.52869 4.33658 8.84505 0.027027 0.000371 -0.015162 21.08240 4.18413 3.93077 -0.029804 0.010014 -0.005747 18.07598 4.18413 5.46339 0.029804 0.010014 0.005747 8.06254 3.86108 5.53768 0.029804 -0.010014 0.005747 11.06896 3.86108 4.00507 -0.029804 -0.010014 -0.005747 20.92702 5.00241 6.21510 0.003366 0.007588 -0.034012 18.23136 5.00241 3.17906 -0.003366 0.007588 0.034012 8.21792 3.04280 3.25336 -0.003366 -0.007588 0.034012 10.91359 3.04280 6.28939 0.003366 -0.007588 -0.034012 21.03343 6.58770 4.33443 -0.000466 -0.028963 0.010505 18.12495 6.58770 5.05973 0.000466 -0.028963 -0.010505 8.11151 1.45751 5.13403 0.000466 0.028963 -0.010505 11.02000 1.45751 4.40873 -0.000466 0.028963 0.010505 20.57456 1.34445 9.41962 0.004458 -0.020943 -0.022021 18.58382 1.34445 -0.02546 -0.004458 -0.020943 0.022021 8.57039 6.70076 0.04884 -0.004458 0.020943 0.022021 10.56112 6.70076 9.49391 0.004458 0.020943 -0.022021 21.54777 3.08205 1.42338 0.007300 -0.000782 0.009079 17.61061 3.08205 7.97078 -0.007300 -0.000782 -0.009079 7.59718 4.96316 8.04507 -0.007300 0.000782 -0.009079 11.53433 4.96316 1.49768 0.007300 0.000782 0.009079 22.97489 5.32768 4.95877 0.014237 -0.004355 0.014882 16.18349 5.32768 4.43539 -0.014237 -0.004355 -0.014882 6.17006 2.71753 4.50968 -0.014237 0.004355 -0.014882 12.96145 2.71753 5.03307 0.014237 0.004355 0.014882 3.42949 2.68832 0.10613 -0.043575 0.000418 -0.005363 15.70202 2.68832 9.43663 0.043575 0.000418 0.005363 25.71546 5.35690 9.36233 0.043575 -0.000418 0.005363 13.44292 5.35690 0.03183 -0.043575 -0.000418 -0.005363 1.11008 0.00000 3.01717 -0.047848 0.000000 -0.016977 18.02143 0.00000 6.52558 0.047848 0.000000 0.016977 10.00160 0.00000 6.76652 0.019135 0.000000 -0.013949 9.12991 0.00000 2.77624 -0.019135 0.000000 0.013949 3.72949 2.72685 6.20634 -0.018080 0.000431 0.027952 15.40202 2.72685 3.33642 0.018080 0.000431 -0.027952 25.41545 5.31836 3.26212 0.018080 -0.000431 -0.027952 13.74293 5.31836 6.13204 -0.018080 -0.000431 0.027952 20.54745 5.82322 1.62165 -0.000902 0.000433 0.012421 18.61093 5.82322 7.77251 0.000902 0.000433 -0.012421 8.59749 2.22199 7.84680 0.000902 -0.000433 -0.012421 10.53402 2.22199 1.69595 -0.000902 -0.000433 0.012421 19.76707 2.08810 6.40339 0.011614 -0.014324 0.006305 19.39131 2.08810 2.99077 -0.011614 -0.014324 -0.006305 9.37788 5.95711 3.06507 -0.011614 0.014324 -0.006305 9.75363 5.95711 6.47769 0.011614 0.014324 0.006305 3.68180 2.99332 3.25203 0.009921 0.005832 0.030136 15.44970 2.99332 6.29073 -0.009921 0.005832 -0.030136 25.46314 5.05189 6.21643 -0.009921 -0.005832 -0.030136 13.69524 5.05189 3.17773 0.009921 -0.005832 0.030136 12.18666 0.00000 8.17677 0.013902 0.000000 -0.019179 6.94485 0.00000 1.36598 -0.013902 0.000000 0.019179 1.96005 0.00000 2.51738 0.021665 -0.000000 -0.002705 17.17146 0.00000 7.02537 -0.021665 0.000000 0.002705 1.42424 0.00000 3.96290 0.009572 -0.000000 0.037267 17.70727 0.00000 5.57985 -0.009572 0.000000 -0.037267 10.89399 0.00000 7.22206 -0.009340 0.000000 -0.020499 8.23752 0.00000 2.32069 0.009340 -0.000000 0.020499 9.37591 0.00000 7.51037 -0.015765 0.000000 0.025841 9.75560 0.00000 2.03238 0.015765 0.000000 -0.025841 4.33351 2.41447 6.94941 0.008881 -0.000904 -0.004652 14.79800 2.41447 2.59335 -0.008881 -0.000904 0.004652 24.81144 5.63074 2.51905 -0.008881 0.000904 0.004652 14.34695 5.63074 6.87511 0.008881 0.000904 -0.004652 3.13982 1.96903 5.99077 -0.020807 0.006323 -0.006115 15.99169 1.96903 3.55199 0.020807 0.006323 0.006115 26.00513 6.07618 3.47769 0.020807 -0.006323 0.006115 13.15326 6.07618 5.91647 -0.020807 -0.006323 -0.006115 21.45903 5.79272 1.23788 0.006233 -0.007570 -0.008609 17.69935 5.79272 8.15628 -0.006233 -0.007570 0.008609 7.68592 2.25249 8.23057 -0.006233 0.007570 0.008609 11.44559 2.25249 1.31218 0.006233 0.007570 -0.008609 20.68799 6.25252 2.49957 -0.030204 0.000832 -0.013348 18.47039 6.25252 6.89459 0.030204 0.000832 0.013348 8.45696 1.79269 6.96889 0.030204 -0.000832 0.013348 10.67455 1.79269 2.57386 -0.030204 -0.000832 -0.013348 20.59562 1.64410 6.13632 -0.003162 -0.001963 0.020746 18.56276 1.64410 3.25784 0.003162 -0.001963 -0.020746 8.54933 6.40111 3.33213 0.003162 0.001963 -0.020746 10.58218 6.40111 6.21062 -0.003162 0.001963 0.020746 19.07802 1.38017 6.48760 0.009626 0.007998 0.003431 20.08036 1.38017 2.90656 -0.009626 0.007998 -0.003431 10.06692 6.66504 2.98085 -0.009626 -0.007998 -0.003431 9.06459 6.66504 6.56190 0.009626 -0.007998 0.003431 3.81863 2.02197 3.13622 -0.011551 0.001530 0.003819 15.31287 2.02197 6.40654 0.011551 0.001530 -0.003819 25.32631 6.02324 6.33224 0.011551 -0.001530 -0.003819 13.83207 6.02324 3.06192 -0.011551 -0.001530 0.003819 22.87262 3.19569 2.60787 -0.002299 -0.014484 0.005434 16.28577 3.19569 6.78629 0.002299 -0.014484 -0.005434 6.27233 4.84952 6.86059 0.002299 0.014484 -0.005434 12.85918 4.84952 2.68216 -0.002299 0.014484 0.005434 13.12331 0.00000 7.85671 0.001061 -0.000000 -0.020120 6.00820 0.00000 1.68605 -0.001061 0.000000 0.020120 12.19208 0.00000 9.15810 0.008634 0.000000 -0.009226 6.93943 0.00000 0.38466 -0.008634 -0.000000 0.009226 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9081673045 eV energy without entropy= -688.9081673045 energy(sigma->0) = -688.90816730 d Force = 0.1658928E-02[ 0.896E-03, 0.242E-02] d Energy = 0.1754583E-02-0.957E-04 d Force =-0.4954272E+00[-0.493E+00,-0.498E+00] d Ewald = 0.2998979E+00-0.795E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001755 1 .order -0.001730 -0.002510 -0.000950 (g-gl).g = 0.737E-02 g.g = 0.744E-02 gl.gl = 0.758E-02 g(Force) = 0.705E-02 g(Stress)= 0.389E-03 ortho =-0.316E-03 gamma = 0.97345 trial = 0.35208 opt step = 0.56669 (harmonic = 0.56669) maximal distance =0.01113954 next E = -688.908432 (d E = -0.00202) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5618183E-03 (-0.5542669E-01) number of electron 559.9999994 magnetization augmentation part 35.1714096 magnetization free energy = -0.676781311876E+03 energy without entropy= -0.676781311876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1166320E-02 (-0.1304496E-02) number of electron 559.9999994 magnetization augmentation part 35.1730859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 0.9319 free energy = -0.676782478197E+03 energy without entropy= -0.676782478197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7031409E-04 (-0.2154131E-04) number of electron 559.9999994 magnetization augmentation part 35.1736718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5566 1.0213 2.0920 free energy = -0.676782407883E+03 energy without entropy= -0.676782407883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5797454E-05 (-0.2076594E-04) number of electron 559.9999994 magnetization augmentation part 35.1737231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 2.2622 0.9854 0.9854 free energy = -0.676782402085E+03 energy without entropy= -0.676782402085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1791901E-05 (-0.3667668E-05) number of electron 559.9999994 magnetization augmentation part 35.1737231 magnetization free energy = -0.676782403877E+03 energy without entropy= -0.676782403877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6842 2 -35.6842 3 -35.3500 4 -35.3500 5 -35.2503 6 -35.2503 7 -35.2503 8 -35.2503 9 -39.2181 10 -40.2179 11 -39.1495 12 -39.1495 13 -39.1140 14 -39.1140 15 -39.1140 16 -39.1140 17 -95.0988 18 -95.0988 19 -95.0988 20 -95.0988 21 -94.9885 22 -94.9885 23 -94.9885 24 -94.9885 25 -94.0821 26 -94.0821 27 -94.1984 28 -94.1984 29 -93.3656 30 -93.3656 31 -93.3656 32 -93.3656 33 -74.5440 34 -74.5440 35 -74.5440 36 -74.5440 37 -74.5215 38 -74.5215 39 -74.5215 40 -74.5215 41 -74.6245 42 -74.6245 43 -74.6245 44 -74.6245 45 -74.7669 46 -74.7669 47 -74.7669 48 -74.7669 49 -74.7270 50 -74.7270 51 -74.7270 52 -74.7270 53 -74.5984 54 -74.5984 55 -74.5984 56 -74.5984 57 -74.6508 58 -74.6508 59 -74.6508 60 -74.6508 61 -74.2905 62 -74.2905 63 -74.2905 64 -74.2905 65 -75.6199 66 -75.6199 67 -74.9447 68 -74.9447 69 -75.3055 70 -75.3055 71 -75.3055 72 -75.3055 73 -74.9027 74 -74.9028 75 -74.9027 76 -74.9028 77 -75.0189 78 -75.0189 79 -75.0189 80 -75.0189 81 -75.1520 82 -75.1520 83 -75.1520 84 -75.1520 85 -75.1237 86 -75.1237 87 -39.1347 88 -39.1347 89 -38.8809 90 -38.8809 91 -38.0345 92 -38.0345 93 -39.0441 94 -39.0441 95 -38.3754 96 -38.3754 97 -38.3754 98 -38.3754 99 -38.9864 100 -38.9863 101 -38.9864 102 -38.9863 103 -38.3132 104 -38.3132 105 -38.3132 106 -38.3132 107 -38.5718 108 -38.5718 109 -38.5718 110 -38.5718 111 -38.8493 112 -38.8493 113 -38.8493 114 -38.8493 115 -38.4211 116 -38.4211 117 -38.4211 118 -38.4211 119 -38.7396 120 -38.7397 121 -38.7396 122 -38.7397 123 -38.3699 124 -38.3698 125 -38.3699 126 -38.3698 127 -38.6878 128 -38.6878 129 -38.7663 130 -38.7663 E-fermi : -0.3747 XC(G=0): -8.4227 alpha+bet : -7.5507 Fermi energy: -0.3747175132 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3992 2.00000 2 -28.3992 2.00000 3 -28.0806 2.00000 4 -28.0805 2.00000 5 -27.9735 2.00000 6 -27.9735 2.00000 7 -27.9678 2.00000 8 -27.9678 2.00000 9 -23.4898 2.00000 10 -23.4822 2.00000 11 -23.4291 2.00000 12 -23.4272 2.00000 13 -23.3884 2.00000 14 -23.3784 2.00000 15 -23.3354 2.00000 16 -23.3278 2.00000 17 -20.3608 2.00000 18 -20.3478 2.00000 19 -20.0101 2.00000 20 -20.0015 2.00000 21 -19.9937 2.00000 22 -19.9835 2.00000 23 -19.9194 2.00000 24 -19.9162 2.00000 25 -19.8293 2.00000 26 -19.8246 2.00000 27 -19.7864 2.00000 28 -19.7766 2.00000 29 -19.7234 2.00000 30 -19.7088 2.00000 31 -19.7068 2.00000 32 -19.7053 2.00000 33 -19.6672 2.00000 34 -19.6591 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-0.003625 25.32558 6.02415 6.33289 0.007692 0.011917 -0.003625 13.83165 6.02415 3.06276 -0.007692 0.011917 0.003625 22.87165 3.19452 2.60992 -0.019242 -0.007975 -0.004869 16.28558 3.19452 6.78574 0.019242 -0.007975 0.004869 6.27260 4.85129 6.85939 0.019242 0.007975 0.004869 12.85866 4.85129 2.68357 -0.019242 0.007975 -0.004869 13.12158 0.00000 7.85605 -0.010868 0.000000 -0.017598 6.00968 0.00000 1.68691 0.010868 0.000000 0.017598 12.19025 0.00000 9.15764 0.008113 0.000000 -0.013056 6.94101 0.00000 0.38532 -0.008113 0.000000 0.013056 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9084645272 eV energy without entropy= -688.9084645272 energy(sigma->0) = -688.90846453 d Force = 0.2651734E-03[-0.158E-04, 0.546E-03] d Energy = 0.2972227E-03-0.320E-04 d Force =-0.2995992E+00[-0.299E+00,-0.300E+00] d Ewald = 0.1861298E+00-0.486E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1231384E-02 (-0.1686785E+00) number of electron 559.9999994 magnetization augmentation part 35.1711763 magnetization free energy = -0.676781170701E+03 energy without entropy= -0.676781170701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3464870E-02 (-0.3932353E-02) number of electron 559.9999994 magnetization augmentation part 35.1751328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 0.9214 free energy = -0.676784635571E+03 energy without entropy= -0.676784635571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2048052E-03 (-0.6757861E-04) number of electron 559.9999994 magnetization augmentation part 35.1763663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 1.0683 1.9071 free energy = -0.676784430765E+03 energy without entropy= -0.676784430765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2202566E-04 (-0.5453472E-04) number of electron 559.9999994 magnetization augmentation part 35.1762510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.2210 1.0118 1.0118 free energy = -0.676784408740E+03 energy without entropy= -0.676784408740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9325318E-05 (-0.8682165E-05) number of electron 559.9999994 magnetization augmentation part 35.1762510 magnetization free energy = -0.676784418065E+03 energy without entropy= -0.676784418065E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6834 2 -35.6834 3 -35.3483 4 -35.3483 5 -35.2487 6 -35.2487 7 -35.2487 8 -35.2487 9 -39.2152 10 -40.2116 11 -39.1479 12 -39.1479 13 -39.1124 14 -39.1124 15 -39.1124 16 -39.1124 17 -95.0954 18 -95.0954 19 -95.0954 20 -95.0954 21 -94.9866 22 -94.9866 23 -94.9866 24 -94.9866 25 -94.0840 26 -94.0840 27 -94.2024 28 -94.2024 29 -93.3661 30 -93.3662 31 -93.3661 32 -93.3662 33 -74.5366 34 -74.5366 35 -74.5366 36 -74.5366 37 -74.5147 38 -74.5147 39 -74.5147 40 -74.5147 41 -74.6225 42 -74.6225 43 -74.6225 44 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3.19236 6.78454 0.014141 0.000188 -0.001132 6.27327 4.85455 6.85716 0.014141 -0.000188 -0.001132 12.85720 4.85455 2.68573 -0.014141 -0.000188 0.001132 13.11812 0.00000 7.85424 -0.007519 0.000000 -0.017798 6.01235 0.00000 1.68865 0.007519 0.000000 0.017798 12.18699 0.00000 9.15624 0.010155 0.000000 -0.024296 6.94348 0.00000 0.38665 -0.010155 0.000000 0.024296 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9106269837 eV energy without entropy= -688.9106269837 energy(sigma->0) = -688.91062698 d Force = 0.2147076E-02[ 0.141E-02, 0.289E-02] d Energy = 0.2162456E-02-0.154E-04 d Force =-0.1121639E+00[-0.107E+00,-0.117E+00] d Ewald = 0.9202667E+00-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002162 1 .order -0.002152 -0.002927 -0.001377 (g-gl).g = 0.700E-02 g.g = 0.740E-02 gl.gl = 0.744E-02 g(Force) = 0.738E-02 g(Stress)= 0.186E-04 ortho = 0.142E-04 gamma = 0.94151 trial = 0.39500 opt step = 0.74615 (harmonic = 0.74615) maximal distance =0.01438444 next E = -688.911229 (d E = -0.00276) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2097719E-02 (-0.1332454E+00) number of electron 559.9999995 magnetization augmentation part 35.1736384 magnetization free energy = -0.676782311021E+03 energy without entropy= -0.676782311021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2754131E-02 (-0.3116607E-02) number of electron 559.9999995 magnetization augmentation part 35.1771147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 0.9295 free energy = -0.676785065151E+03 energy without entropy= -0.676785065151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1558937E-03 (-0.5287702E-04) number of electron 559.9999995 magnetization augmentation part 35.1782061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 1.0640 1.9255 free energy = -0.676784909258E+03 energy without entropy= -0.676784909258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1296756E-04 (-0.4254733E-04) number of electron 559.9999995 magnetization augmentation part 35.1780932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 2.2305 1.0176 1.0176 free energy = -0.676784896290E+03 energy without entropy= -0.676784896290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7289076E-05 (-0.6723118E-05) number of electron 559.9999995 magnetization augmentation part 35.1780932 magnetization free energy = -0.676784903579E+03 energy without entropy= -0.676784903579E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6830 2 -35.6830 3 -35.3466 4 -35.3466 5 -35.2473 6 -35.2473 7 -35.2473 8 -35.2473 9 -39.2128 10 -40.2050 11 -39.1470 12 -39.1470 13 -39.1107 14 -39.1107 15 -39.1107 16 -39.1107 17 -95.0924 18 -95.0924 19 -95.0924 20 -95.0924 21 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energy(sigma->0) = -688.91125263 d Force = 0.6751141E-03[ 0.986E-04, 0.125E-02] d Energy = 0.6256465E-03 0.495E-04 d Force =-0.9073314E-01[-0.865E-01,-0.950E-01] d Ewald = 0.8282565E+00-0.919E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1264399E-02 (-0.2285289E+00) number of electron 559.9999995 magnetization augmentation part 35.1755316 magnetization free energy = -0.676783631891E+03 energy without entropy= -0.676783631891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4674816E-02 (-0.5206006E-02) number of electron 559.9999995 magnetization augmentation part 35.1755186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 0.9044 free energy = -0.676788306708E+03 energy without entropy= -0.676788306708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2595202E-03 (-0.8686578E-04) number of electron 559.9999995 magnetization augmentation part 35.1744443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 1.0408 1.9415 free energy = -0.676788047187E+03 energy without entropy= -0.676788047187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3419108E-04 (-0.7803013E-04) number of electron 559.9999995 magnetization augmentation part 35.1739898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.2437 0.9495 0.9495 free energy = -0.676788012996E+03 energy without entropy= -0.676788012996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1090575E-04 (-0.1352108E-04) number of electron 559.9999995 magnetization augmentation part 35.1741095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.4027 1.0803 1.0803 0.7959 free energy = -0.676788023902E+03 energy without entropy= -0.676788023902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1299923E-06 (-0.2344674E-05) number of electron 559.9999995 magnetization augmentation part 35.1741095 magnetization free energy = -0.676788023772E+03 energy without entropy= -0.676788023772E+03 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0.259E-12 -.449E-12 -.270E-12 0.178E-14 -.231E-13 0.711E-14 0.476E-11 -.151E-11 0.183E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41969 0.00000 3.98075 0.008982 -0.000000 0.011570 5.71077 0.00000 5.56196 -0.008982 -0.000000 -0.011570 2.97609 0.00000 9.02636 0.004984 -0.000000 -0.010222 16.15438 0.00000 0.51635 -0.004984 -0.000000 0.010222 23.11184 4.93530 8.03605 0.013239 0.005151 -0.011721 16.04094 4.93530 1.36503 -0.013239 0.005151 0.011721 6.02978 3.11414 1.43585 -0.013239 -0.005151 0.011721 13.10068 3.11414 8.10686 0.013239 -0.005151 -0.011721 9.56523 0.00000 4.77135 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.55966 4.02472 4.80676 -0.000000 -0.000000 -0.000000 14.57081 4.02472 4.73595 -0.000000 -0.000000 -0.000000 19.81904 3.95491 2.27009 0.005548 0.000780 0.004666 19.33374 3.95491 7.13099 -0.005548 0.000780 -0.004666 9.32258 4.09452 7.20181 -0.005548 -0.000780 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-0.016748 6.01823 0.00000 1.69237 -0.003526 -0.000000 0.016748 12.18171 0.00000 9.15289 0.015233 -0.000000 -0.012290 6.94875 0.00000 0.38982 -0.015233 -0.000000 0.012290 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9132778200 eV energy without entropy= -688.9132778200 energy(sigma->0) = -688.91327782 d Force = 0.2012749E-02[ 0.101E-02, 0.301E-02] d Energy = 0.2025190E-02-0.124E-04 d Force = 0.4318165E+01[ 0.433E+01, 0.431E+01] d Ewald = 0.4331719E+01-0.136E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002025 1 .order -0.002003 -0.002990 -0.001016 (g-gl).g = 0.770E-02 g.g = 0.724E-02 gl.gl = 0.740E-02 g(Force) = 0.704E-02 g(Stress)= 0.202E-03 ortho = 0.312E-04 gamma = 1.04094 trial = 0.41100 opt step = 0.62249 (harmonic = 0.62249) maximal distance =0.01268817 next E = -688.913517 (d E = -0.00226) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3389348E-03 (-0.6060346E-01) number of electron 559.9999994 magnetization augmentation part 35.1730386 magnetization free energy = -0.676787684967E+03 energy without entropy= -0.676787684967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1247942E-02 (-0.1386772E-02) number of electron 559.9999994 magnetization augmentation part 35.1730473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.676788932910E+03 energy without entropy= -0.676788932910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6851695E-04 (-0.2312037E-04) number of electron 559.9999994 magnetization augmentation part 35.1725812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 1.0404 1.9454 free energy = -0.676788864393E+03 energy without entropy= -0.676788864393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8417257E-05 (-0.2056659E-04) number of electron 559.9999994 magnetization augmentation part 35.1723762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.2487 0.9474 0.9474 free energy = -0.676788855975E+03 energy without entropy= -0.676788855975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 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-.618E-07 0.801E+02 0.112E+02 -.785E-12 -.882E+02 -.162E+00 -.847E-21 0.815E+01 -.175E-03 0.156E-07 0.251E-03 ----------------------------------------------------------------------------------------------- -.100E-09 -.277E-10 0.235E-09 0.320E-13 0.241E-12 -.270E-12 0.258E-13 0.391E-13 0.107E-13 -.106E-10 -.496E-11 -.235E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41975 0.00000 3.98116 0.008643 0.000000 0.010455 5.71108 0.00000 5.56149 -0.008643 0.000000 -0.010455 2.97770 0.00000 9.02654 0.005254 0.000000 -0.009078 16.15313 0.00000 0.51611 -0.005254 0.000000 0.009078 23.11205 4.93589 8.03654 0.012685 0.004643 -0.012807 16.04101 4.93589 1.36541 -0.012685 0.004643 0.012807 6.02989 3.11433 1.43576 -0.012685 -0.004643 0.012807 13.10094 3.11433 8.10689 0.012685 -0.004643 -0.012807 9.56541 0.00000 4.77132 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.55986 4.02511 4.80650 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3.18734 6.78117 -0.008030 0.014807 -0.017203 6.27592 4.86289 6.85153 -0.008030 -0.014807 -0.017203 12.85491 4.86289 2.69112 0.008030 -0.014807 0.017203 13.11080 0.00000 7.84916 0.007784 0.000000 -0.016090 6.02003 0.00000 1.69349 -0.007784 0.000000 0.016090 12.18049 0.00000 9.15181 0.016995 0.000000 -0.000664 6.95034 0.00000 0.39084 -0.016995 0.000000 0.000664 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9135531637 eV energy without entropy= -688.9135531637 energy(sigma->0) = -688.91355316 d Force = 0.2551440E-03[-0.105E-04, 0.521E-03] d Energy = 0.2753437E-03-0.202E-04 d Force = 0.2228028E+01[ 0.223E+01, 0.223E+01] d Ewald = 0.2235906E+01-0.788E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3017566E-03 (-0.1487617E+00) number of electron 559.9999993 magnetization augmentation part 35.1745288 magnetization free energy = -0.676788554219E+03 energy without entropy= -0.676788554219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3051924E-02 (-0.3418903E-02) number of electron 559.9999993 magnetization augmentation part 35.1733360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.676791606142E+03 energy without entropy= -0.676791606142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2080523E-03 (-0.5557654E-04) number of electron 559.9999993 magnetization augmentation part 35.1721825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 1.0655 1.9745 free energy = -0.676791398090E+03 energy without entropy= -0.676791398090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3082312E-04 (-0.4605707E-04) number of electron 559.9999993 magnetization augmentation part 35.1721234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 2.2707 1.0280 1.0280 free energy = -0.676791367267E+03 energy without entropy= -0.676791367267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7084112E-05 (-0.7554157E-05) number of electron 559.9999993 magnetization augmentation part 35.1721234 magnetization free energy = -0.676791374351E+03 energy without entropy= -0.676791374351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6833 2 -35.6833 3 -35.3425 4 -35.3425 5 -35.2444 6 -35.2444 7 -35.2444 8 -35.2444 9 -39.2095 10 -40.2108 11 -39.1467 12 -39.1467 13 -39.1059 14 -39.1059 15 -39.1059 16 -39.1059 17 -95.0979 18 -95.0979 19 -95.0979 20 -95.0979 21 -94.9858 22 -94.9858 23 -94.9858 24 -94.9858 25 -94.0873 26 -94.0873 27 -94.2105 28 -94.2105 29 -93.3661 30 -93.3661 31 -93.3661 32 -93.3661 33 -74.5364 34 -74.5364 35 -74.5364 36 -74.5364 37 -74.5175 38 -74.5175 39 -74.5175 40 -74.5175 41 -74.6181 42 -74.6181 43 -74.6181 44 -74.6181 45 -74.7595 46 -74.7595 47 -74.7595 48 -74.7595 49 -74.7221 50 -74.7221 51 -74.7221 52 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0.313E-03 ----------------------------------------------------------------------------------------------- -.166E-09 -.198E-09 0.360E-09 0.119E-12 -.593E-12 0.142E-13 0.622E-14 -.311E-13 -.124E-13 0.158E-10 0.259E-10 -.117E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42016 0.00000 3.98230 0.008090 -0.000000 0.008063 5.71147 0.00000 5.56076 -0.008090 -0.000000 -0.008063 2.98035 0.00000 9.02679 0.003498 -0.000000 -0.006313 16.15128 0.00000 0.51627 -0.003498 -0.000000 0.006313 23.11290 4.93698 8.03753 0.014056 0.003818 -0.012039 16.04093 4.93698 1.36655 -0.014056 0.003818 0.012039 6.02983 3.11459 1.43604 -0.014056 -0.003818 0.012039 13.10180 3.11459 8.10702 0.014056 -0.003818 -0.012039 9.56582 0.00000 4.77153 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.56027 4.02578 4.80627 -0.000000 -0.000000 0.000000 14.57137 4.02578 4.73679 -0.000000 -0.000000 0.000000 19.81890 3.95463 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0.013379 -0.011127 8.56714 6.70847 0.05456 0.004328 -0.013379 -0.011127 10.56449 6.70847 9.48850 -0.004328 -0.013379 0.011127 21.54611 3.08079 1.43763 -0.013021 -0.022440 -0.049751 17.60772 3.08079 7.96645 0.013021 -0.022440 0.049751 7.59662 4.97078 8.03594 0.013021 0.022440 0.049751 11.53501 4.97078 1.50712 -0.013021 0.022440 -0.049751 22.97334 5.32959 4.96791 -0.022214 -0.007113 -0.010220 16.18049 5.32959 4.43618 0.022214 -0.007113 0.010220 6.16939 2.72197 4.50566 0.022214 0.007113 0.010220 12.96224 2.72197 5.03739 -0.022214 0.007113 -0.010220 3.42919 2.68704 0.10774 -0.000762 -0.011024 0.013435 15.70244 2.68704 9.43532 0.000762 -0.011024 -0.013435 25.71354 5.36453 9.36583 0.000762 0.011024 -0.013435 13.44029 5.36453 0.03825 -0.000762 0.011024 0.013435 1.10841 0.00000 3.04245 -0.039303 -0.000000 -0.004347 18.02322 0.00000 6.50061 0.039303 -0.000000 0.004347 9.98833 0.00000 6.76560 0.008054 -0.000000 -0.009276 9.14330 0.00000 2.77746 -0.008054 -0.000000 0.009276 3.73844 2.73381 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0.012814 -0.016336 -0.003865 12.85470 4.86538 2.69351 -0.012814 -0.016336 0.003865 13.10907 0.00000 7.84744 0.014818 -0.000000 -0.017607 6.02256 0.00000 1.69561 -0.014818 -0.000000 0.017607 12.17931 0.00000 9.15057 0.017086 -0.000000 -0.009591 6.95232 0.00000 0.39249 -0.017086 -0.000000 0.009591 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9148328076 eV energy without entropy= -688.9148328076 energy(sigma->0) = -688.91483281 d Force = 0.1260322E-02[ 0.299E-03, 0.222E-02] d Energy = 0.1279644E-02-0.193E-04 d Force = 0.3324888E+01[ 0.333E+01, 0.332E+01] d Ewald = 0.3043799E+01 0.281E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001280 1 .order -0.001264 -0.002253 -0.000275 (g-gl).g = 0.495E-02 g.g = 0.495E-02 gl.gl = 0.724E-02 g(Force) = 0.494E-02 g(Stress)= 0.192E-04 ortho = 0.237E-04 gamma = 0.68316 trial = 0.45330 opt step = 0.51618 (harmonic = 0.51618) maximal distance =0.00768400 next E = -688.914836 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1374511E-03 (-0.2870796E-02) number of electron 559.9999993 magnetization augmentation part 35.1725771 magnetization free energy = -0.676791504718E+03 energy without entropy= -0.676791504718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6258236E-04 (-0.6925779E-04) number of electron 559.9999993 magnetization augmentation part 35.1724301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0233 1.0233 free energy = -0.676791567300E+03 energy without entropy= -0.676791567300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2961984E-05 (-0.9658407E-06) number of electron 559.9999993 magnetization augmentation part 35.1724301 magnetization free energy = -0.676791564338E+03 energy without entropy= -0.676791564338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6835 2 -35.6835 3 -35.3420 4 -35.3420 5 -35.2448 6 -35.2448 7 -35.2448 8 -35.2448 9 -39.2095 10 -40.2103 11 -39.1472 12 -39.1472 13 -39.1059 14 -39.1059 15 -39.1059 16 -39.1059 17 -95.0981 18 -95.0981 19 -95.0981 20 -95.0981 21 -94.9855 22 -94.9855 23 -94.9855 24 -94.9855 25 -94.0872 26 -94.0872 27 -94.2111 28 -94.2111 29 -93.3664 30 -93.3664 31 -93.3664 32 -93.3664 33 -74.5373 34 -74.5373 35 -74.5373 36 -74.5373 37 -74.5168 38 -74.5168 39 -74.5168 40 -74.5168 41 -74.6191 42 -74.6191 43 -74.6191 44 -74.6191 45 -74.7593 46 -74.7593 47 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-38.7002 129 -38.7669 130 -38.7669 E-fermi : -0.3710 XC(G=0): -8.4238 alpha+bet : -7.5528 Fermi energy: -0.3709726567 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3986 2.00000 2 -28.3986 2.00000 3 -28.0730 2.00000 4 -28.0729 2.00000 5 -27.9683 2.00000 6 -27.9683 2.00000 7 -27.9626 2.00000 8 -27.9625 2.00000 9 -23.4867 2.00000 10 -23.4790 2.00000 11 -23.4257 2.00000 12 -23.4238 2.00000 13 -23.3792 2.00000 14 -23.3692 2.00000 15 -23.3269 2.00000 16 -23.3192 2.00000 17 -20.3755 2.00000 18 -20.3625 2.00000 19 -20.0113 2.00000 20 -19.9993 2.00000 21 -19.9964 2.00000 22 -19.9896 2.00000 23 -19.9158 2.00000 24 -19.9126 2.00000 25 -19.8308 2.00000 26 -19.8258 2.00000 27 -19.7859 2.00000 28 -19.7768 2.00000 29 -19.7145 2.00000 30 -19.7056 2.00000 31 -19.6998 2.00000 32 -19.6972 2.00000 33 -19.6529 2.00000 34 -19.6503 2.00000 35 -19.6088 2.00000 36 -19.5941 2.00000 37 -19.4337 2.00000 38 -19.4175 2.00000 39 -19.3277 2.00000 40 -19.3078 2.00000 41 -19.3037 2.00000 42 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6.27707 4.86573 6.84928 0.015673 -0.016563 -0.001926 12.85467 4.86573 2.69384 -0.015673 -0.016563 0.001926 13.10884 0.00000 7.84721 0.015581 0.000000 -0.017737 6.02291 0.00000 1.69591 -0.015581 0.000000 0.017737 12.17914 0.00000 9.15040 0.017112 0.000000 -0.011070 6.95260 0.00000 0.39271 -0.017112 0.000000 0.011070 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9148517156 eV energy without entropy= -688.9148517156 energy(sigma->0) = -688.91485172 d Force = 0.2489289E-04[ 0.830E-05, 0.415E-04] d Energy = 0.1890796E-04 0.598E-05 d Force = 0.4619416E+00[ 0.462E+00, 0.462E+00] d Ewald = 0.4230057E+00 0.389E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3465528E-03 (-0.1381828E+00) number of electron 559.9999992 magnetization augmentation part 35.1755190 magnetization free energy = -0.676791913853E+03 energy without entropy= -0.676791913853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2755299E-02 (-0.3054163E-02) number of electron 559.9999992 magnetization augmentation part 35.1734419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 0.9097 free energy = -0.676794669152E+03 energy without entropy= -0.676794669152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1628546E-03 (-0.4642641E-04) number of electron 559.9999992 magnetization augmentation part 35.1730131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 1.0326 2.0368 free energy = -0.676794506297E+03 energy without entropy= -0.676794506297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2422592E-04 (-0.4400759E-04) number of electron 559.9999992 magnetization augmentation part 35.1735844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 2.2326 0.9956 0.9956 free energy = -0.676794482072E+03 energy without entropy= -0.676794482072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5443624E-05 (-0.7555471E-05) number of electron 559.9999992 magnetization augmentation part 35.1735844 magnetization free energy = -0.676794487515E+03 energy without entropy= -0.676794487515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6853 2 -35.6853 3 -35.3402 4 -35.3402 5 -35.2456 6 -35.2456 7 -35.2456 8 -35.2456 9 -39.2117 10 -40.2067 11 -39.1504 12 -39.1504 13 -39.1051 14 -39.1051 15 -39.1051 16 -39.1051 17 -95.0987 18 -95.0987 19 -95.0987 20 -95.0987 21 -94.9826 22 -94.9826 23 -94.9826 24 -94.9826 25 -94.0891 26 -94.0891 27 -94.2128 28 -94.2128 29 -93.3680 30 -93.3680 31 -93.3680 32 -93.3680 33 -74.5315 34 -74.5315 35 -74.5315 36 -74.5315 37 -74.5191 38 -74.5191 39 -74.5191 40 -74.5191 41 -74.6181 42 -74.6181 43 -74.6181 44 -74.6181 45 -74.7597 46 -74.7596 47 -74.7597 48 -74.7596 49 -74.7148 50 -74.7148 51 -74.7148 52 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----------------------------------------------------------------------------------------------- -.160E-09 -.141E-09 0.269E-09 -.302E-13 0.702E-12 0.185E-12 -.178E-14 0.124E-13 -.107E-13 -.207E-10 -.464E-11 -.278E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42125 0.00000 3.98361 0.007005 0.000000 0.005975 5.71190 0.00000 5.55970 -0.007005 0.000000 -0.005975 2.98336 0.00000 9.02683 -0.000049 0.000000 -0.003152 16.14979 0.00000 0.51648 0.000049 0.000000 0.003152 23.11494 4.93812 8.03814 0.012219 0.001904 -0.011601 16.04111 4.93812 1.36797 -0.012219 0.001904 0.011601 6.02966 3.11470 1.43657 -0.012219 -0.001904 0.011601 13.10349 3.11470 8.10674 0.012219 -0.001904 -0.011601 9.56657 0.00000 4.77166 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.56085 4.02641 4.80596 -0.000000 0.000000 -0.000000 14.57230 4.02641 4.73735 -0.000000 0.000000 -0.000000 19.81977 3.95437 2.27519 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1.21136 -0.001915 -0.009658 0.006423 20.54856 3.70856 8.77263 -0.007816 -0.008520 0.008191 18.60750 3.70856 0.63348 0.007816 -0.008520 -0.008191 8.59604 4.34426 0.70208 0.007816 0.008520 -0.008191 10.53710 4.34426 8.84123 -0.007816 0.008520 0.008191 21.07651 4.19555 3.93422 0.018448 -0.003921 0.023603 18.07954 4.19555 5.47189 -0.018448 -0.003921 -0.023603 8.06809 3.85727 5.54049 -0.018448 0.003921 -0.023603 11.06506 3.85727 4.00282 0.018448 0.003921 0.023603 20.92296 5.00842 6.21908 0.012141 -0.008627 0.015151 18.23309 5.00842 3.18703 -0.012141 -0.008627 -0.015151 8.22164 3.04441 3.25563 -0.012141 0.008627 -0.015151 10.91151 3.04441 6.28768 0.012141 0.008627 0.015151 21.03522 6.59620 4.34512 0.018224 -0.012905 0.002668 18.12084 6.59620 5.06099 -0.018224 -0.012905 -0.002668 8.10938 1.45662 5.12959 -0.018224 0.012905 -0.002668 11.02377 1.45662 4.41372 0.018224 0.012905 0.002668 20.57729 1.34315 9.41957 -0.004343 0.010605 0.006719 18.57876 1.34315 -0.01346 0.004343 0.010605 -0.006719 8.56731 6.70968 0.05514 0.004343 -0.010605 -0.006719 10.56584 6.70968 9.48817 -0.004343 -0.010605 0.006719 21.54668 3.07973 1.43930 -0.017621 -0.006461 -0.028313 17.60937 3.07973 7.96681 0.017621 -0.006461 0.028313 7.59792 4.97310 8.03541 0.017621 0.006461 0.028313 11.53523 4.97310 1.50790 -0.017621 0.006461 -0.028313 22.97471 5.32965 4.96936 -0.024446 -0.005745 -0.012094 16.18135 5.32965 4.43675 0.024446 -0.005745 0.012094 6.16990 2.72317 4.50535 0.024446 0.005745 0.012094 12.96325 2.72317 5.03796 -0.024446 0.005745 -0.012094 3.42945 2.68616 0.10874 0.006436 -0.001066 0.009550 15.70369 2.68616 9.43457 -0.006436 -0.001066 -0.009550 25.71515 5.36666 9.36597 -0.006436 0.001066 -0.009550 13.44091 5.36666 0.04014 0.006436 0.001066 0.009550 1.10818 0.00000 3.04731 -0.021921 0.000000 0.003696 18.02497 0.00000 6.49600 0.021921 0.000000 -0.003696 9.98658 0.00000 6.76576 -0.009074 0.000000 0.023077 9.14657 0.00000 2.77755 0.009074 0.000000 -0.023077 3.73955 2.73583 6.21925 -0.015230 0.003825 0.007497 15.39360 2.73583 3.32406 0.015230 0.003825 -0.007497 25.40505 5.31699 3.25546 0.015230 -0.003825 -0.007497 13.75100 5.31699 6.15065 -0.015230 -0.003825 0.007497 20.53838 5.81963 1.62759 -0.028326 -0.009293 -0.004544 18.61768 5.81963 7.77852 0.028326 -0.009293 0.004544 8.60623 2.23319 7.84712 0.028326 0.009293 0.004544 10.52692 2.23319 1.69619 -0.028326 0.009293 -0.004544 19.77572 2.08278 6.41274 -0.016890 0.012368 0.001915 19.38034 2.08278 2.99337 0.016890 0.012368 -0.001915 9.36888 5.97004 3.06197 0.016890 -0.012368 -0.001915 9.76427 5.97004 6.48134 -0.016890 -0.012368 0.001915 3.67742 2.98614 3.26364 0.001816 0.019543 0.017493 15.45573 2.98614 6.27967 -0.001816 0.019543 -0.017493 25.46718 5.06668 6.21107 -0.001816 -0.019543 -0.017493 13.68887 5.06668 3.19504 0.001816 -0.019543 0.017493 12.17237 0.00000 8.16724 0.012930 0.000000 -0.008241 6.96078 0.00000 1.37607 -0.012930 0.000000 0.008241 1.95743 0.00000 2.54692 0.027794 0.000000 -0.005712 17.17572 0.00000 6.99639 -0.027794 0.000000 0.005712 1.42186 0.00000 3.99349 0.010831 0.000000 0.021076 17.71129 0.00000 5.54982 -0.010831 0.000000 -0.021076 10.87876 0.00000 7.22263 -0.004368 0.000000 -0.011307 8.25439 0.00000 2.32068 0.004368 0.000000 0.011307 9.35789 0.00000 7.50804 0.019727 0.000000 -0.000003 9.77526 0.00000 2.03527 -0.019727 0.000000 0.000003 4.35367 2.42485 6.95508 -0.014352 -0.012973 -0.002903 14.77948 2.42485 2.58823 0.014352 -0.012973 0.002903 24.79093 5.62798 2.51963 0.014352 0.012973 0.002903 14.36512 5.62798 6.88648 -0.014352 0.012973 -0.002903 3.14939 1.97660 6.00847 0.002406 0.022257 0.003592 15.98376 1.97660 3.53484 -0.002406 0.022257 -0.003592 25.99521 6.07622 3.46624 -0.002406 -0.022257 -0.003592 13.16084 6.07622 5.93987 0.002406 -0.022257 0.003592 21.45168 5.78925 1.24833 0.015285 0.004442 -0.001332 17.70438 5.78925 8.15778 -0.015285 0.004442 0.001332 7.69293 2.26357 8.22638 -0.015285 -0.004442 0.001332 11.44022 2.26357 1.31693 0.015285 -0.004442 -0.001332 20.66936 6.25405 2.50374 -0.010347 0.003976 -0.014813 18.48669 6.25405 6.90237 0.010347 0.003976 0.014813 8.47524 1.79877 6.97097 0.010347 -0.003976 0.014813 10.65791 1.79877 2.57234 -0.010347 -0.003976 -0.014813 20.61084 1.62906 6.18684 0.019452 -0.010142 0.005676 18.54521 1.62906 3.21927 -0.019452 -0.010142 -0.005676 8.53376 6.42376 3.28787 -0.019452 0.010142 -0.005676 10.59939 6.42376 6.25544 0.019452 0.010142 0.005676 19.07900 1.37997 6.47461 0.010061 0.007716 0.008206 20.07705 1.37997 2.93149 -0.010061 0.007716 -0.008206 10.06560 6.67285 3.00009 -0.010061 -0.007716 -0.008206 9.06755 6.67285 6.54322 0.010061 -0.007716 0.008206 3.82033 2.01721 3.14079 0.007874 -0.027396 0.013900 15.31282 2.01721 6.40252 -0.007874 -0.027396 -0.013900 25.32428 6.03561 6.33392 -0.007874 0.027396 -0.013900 13.83178 6.03561 3.07219 0.007874 0.027396 0.013900 22.86604 3.18523 2.62744 -0.020816 0.009301 -0.002493 16.29002 3.18523 6.77866 0.020816 0.009301 0.002493 6.27856 4.86759 6.84727 0.020816 -0.009301 0.002493 12.85458 4.86759 2.69605 -0.020816 -0.009301 -0.002493 13.10799 0.00000 7.84504 0.004951 0.000000 -0.014821 6.02516 0.00000 1.69827 -0.004951 0.000000 0.014821 12.17881 0.00000 9.14883 0.015208 0.000000 -0.024404 6.95434 0.00000 0.39448 -0.015208 0.000000 0.024404 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9165664286 eV energy without entropy= -688.9165664286 energy(sigma->0) = -688.91656643 d Force = 0.1727500E-02[ 0.125E-02, 0.220E-02] d Energy = 0.1714713E-02 0.128E-04 d Force = 0.9489357E+00[ 0.955E+00, 0.943E+00] d Ewald = 0.7640038E+00 0.185E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001715 1 .order -0.001710 -0.002195 -0.001225 (g-gl).g = 0.456E-02 g.g = 0.463E-02 gl.gl = 0.495E-02 g(Force) = 0.461E-02 g(Stress)= 0.261E-04 ortho = 0.831E-04 gamma = 0.92092 trial = 0.46587 opt step = 1.05488 (harmonic = 1.05488) maximal distance =0.01483984 next E = -688.917336 (d E = -0.00248) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1865895E-02 (-0.2213678E+00) number of electron 559.9999991 magnetization augmentation part 35.1774167 magnetization free energy = -0.676792616176E+03 energy without entropy= -0.676792616176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4478889E-02 (-0.4947334E-02) number of electron 559.9999991 magnetization augmentation part 35.1747498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 0.9130 free energy = -0.676797095066E+03 energy without entropy= -0.676797095066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2563141E-03 (-0.7438687E-04) number of electron 559.9999991 magnetization augmentation part 35.1741715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 1.0316 2.0366 free energy = -0.676796838752E+03 energy without entropy= -0.676796838752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3651730E-04 (-0.6930650E-04) number of electron 559.9999991 magnetization augmentation part 35.1748858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.2340 1.0024 1.0024 free energy = -0.676796802234E+03 energy without entropy= -0.676796802234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8736664E-05 (-0.1197831E-04) number of electron 559.9999991 magnetization augmentation part 35.1747754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.4129 1.0860 1.0860 0.8038 free energy = -0.676796810971E+03 energy without entropy= -0.676796810971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1186127E-06 (-0.9754211E-06) number of electron 559.9999991 magnetization augmentation part 35.1747754 magnetization free energy = -0.676796810852E+03 energy without entropy= -0.676796810852E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6883 2 -35.6883 3 -35.3380 4 -35.3380 5 -35.2466 6 -35.2466 7 -35.2466 8 -35.2466 9 -39.2152 10 -40.2008 11 -39.1550 12 -39.1550 13 -39.1037 14 -39.1037 15 -39.1037 16 -39.1037 17 -95.0997 18 -95.0997 19 -95.0997 20 -95.0997 21 -94.9787 22 -94.9787 23 -94.9787 24 -94.9787 25 -94.0918 26 -94.0918 27 -94.2158 28 -94.2158 29 -93.3707 30 -93.3707 31 -93.3707 32 -93.3707 33 -74.5238 34 -74.5238 35 -74.5238 36 -74.5238 37 -74.5215 38 -74.5216 39 -74.5215 40 -74.5216 41 -74.6167 42 -74.6167 43 -74.6167 44 -74.6167 45 -74.7601 46 -74.7601 47 -74.7601 48 -74.7601 49 -74.7060 50 -74.7060 51 -74.7060 52 -74.7060 53 -74.6078 54 -74.6078 55 -74.6078 56 -74.6078 57 -74.6626 58 -74.6626 59 -74.6626 60 -74.6626 61 -74.2835 62 -74.2835 63 -74.2835 64 -74.2835 65 -75.6248 66 -75.6248 67 -74.9579 68 -74.9579 69 -75.3033 70 -75.3033 71 -75.3033 72 -75.3033 73 -74.8926 74 -74.8926 75 -74.8926 76 -74.8926 77 -75.0105 78 -75.0105 79 -75.0105 80 -75.0105 81 -75.1586 82 -75.1585 83 -75.1586 84 -75.1585 85 -75.1316 86 -75.1316 87 -39.1389 88 -39.1389 89 -38.8796 90 -38.8796 91 -38.0325 92 -38.0325 93 -39.0363 94 -39.0363 95 -38.3662 96 -38.3662 97 -38.3662 98 -38.3662 99 -38.9850 100 -38.9849 101 -38.9850 102 -38.9849 103 -38.2999 104 -38.2999 105 -38.2999 106 -38.2999 107 -38.5896 108 -38.5895 109 -38.5896 110 -38.5895 111 -38.8446 112 -38.8447 113 -38.8446 114 -38.8447 115 -38.4185 116 -38.4185 117 -38.4185 118 -38.4185 119 -38.7551 120 -38.7551 121 -38.7551 122 -38.7551 123 -38.3796 124 -38.3796 125 -38.3796 126 -38.3796 127 -38.7007 128 -38.7007 129 -38.7646 130 -38.7646 E-fermi : -0.3664 XC(G=0): -8.4234 alpha+bet : -7.5522 Fermi energy: -0.3663708540 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 102 -8.9320 2.00000 103 -8.0385 2.00000 104 -8.0260 2.00000 105 -7.9529 2.00000 106 -7.8977 2.00000 107 -7.8921 2.00000 108 -7.8821 2.00000 109 -7.8670 2.00000 110 -7.7900 2.00000 111 -7.7888 2.00000 112 -7.7426 2.00000 113 -7.7349 2.00000 114 -7.7295 2.00000 115 -7.7056 2.00000 116 -7.6768 2.00000 117 -7.6538 2.00000 118 -7.6257 2.00000 119 -7.5819 2.00000 120 -7.5811 2.00000 121 -7.4243 2.00000 122 -7.4178 2.00000 123 -7.3492 2.00000 124 -7.1992 2.00000 125 -7.1938 2.00000 126 -7.1404 2.00000 127 -7.1389 2.00000 128 -7.0684 2.00000 129 -7.0093 2.00000 130 -6.9730 2.00000 131 -6.8008 2.00000 132 -6.7962 2.00000 133 -6.7941 2.00000 134 -6.7381 2.00000 135 -6.7155 2.00000 136 -6.6829 2.00000 137 -6.6069 2.00000 138 -6.5470 2.00000 139 -6.5463 2.00000 140 -6.4718 2.00000 141 -6.4324 2.00000 142 -6.3930 2.00000 143 -6.3075 2.00000 144 -6.2992 2.00000 145 -6.2026 2.00000 146 -6.1575 2.00000 147 -6.0258 2.00000 148 -5.9766 2.00000 149 -5.5639 2.00000 150 -5.5190 2.00000 151 -5.5124 2.00000 152 -5.4705 2.00000 153 -5.4204 2.00000 154 -5.4195 2.00000 155 -5.1719 2.00000 156 -5.1139 2.00000 157 -5.1029 2.00000 158 -4.8876 2.00000 159 -4.8735 2.00000 160 -4.8617 2.00000 161 -4.6762 2.00000 162 -4.6657 2.00000 163 -4.4688 2.00000 164 -4.4668 2.00000 165 -4.3496 2.00000 166 -4.3252 2.00000 167 -4.2871 2.00000 168 -4.2723 2.00000 169 -3.9299 2.00000 170 -3.8273 2.00000 171 -3.7470 2.00000 172 -3.7246 2.00000 173 -3.7016 2.00000 174 -3.6387 2.00000 175 -3.6186 2.00000 176 -3.6027 2.00000 177 -3.6013 2.00000 178 -3.5713 2.00000 179 -3.5622 2.00000 180 -3.5599 2.00000 181 -3.5479 2.00000 182 -3.4915 2.00000 183 -3.4116 2.00000 184 -3.3952 2.00000 185 -3.3560 2.00000 186 -3.3388 2.00000 187 -3.2957 2.00000 188 -3.2903 2.00000 189 -3.2584 2.00000 190 -3.2193 2.00000 191 -3.1901 2.00000 192 -3.1566 2.00000 193 -3.1525 2.00000 194 -3.1268 2.00000 195 -3.1175 2.00000 196 -3.0796 2.00000 197 -3.0662 2.00000 198 -3.0041 2.00000 199 -2.9810 2.00000 200 -2.9712 2.00000 201 -2.9408 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0.008997 -0.000000 0.010967 12.17838 0.00000 9.14684 0.012785 0.000000 -0.041885 6.95655 0.00000 0.39672 -0.012785 -0.000000 0.041885 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9173668856 eV energy without entropy= -688.9173668856 energy(sigma->0) = -688.91736689 d Force = 0.8050758E-03[ 0.277E-04, 0.158E-02] d Energy = 0.8004569E-03 0.462E-05 d Force = 0.1216636E+01[ 0.123E+01, 0.121E+01] d Ewald = 0.9844708E+00 0.232E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6676142E-03 (-0.9024112E-01) number of electron 559.9999991 magnetization augmentation part 35.1763036 magnetization free energy = -0.676797478585E+03 energy without entropy= -0.676797478585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1820466E-02 (-0.2017885E-02) number of electron 559.9999991 magnetization augmentation part 35.1741539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8939 0.8939 free energy = -0.676799299051E+03 energy without entropy= -0.676799299051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1006267E-03 (-0.3069163E-04) number of electron 559.9999991 magnetization augmentation part 35.1740325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 1.0326 1.9984 free energy = -0.676799198425E+03 energy without entropy= -0.676799198425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1433149E-04 (-0.3005205E-04) number of electron 559.9999991 magnetization augmentation part 35.1744846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.2284 0.9557 0.9557 free energy = -0.676799184093E+03 energy without entropy= -0.676799184093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3207024E-05 (-0.5210820E-05) number of electron 559.9999991 magnetization augmentation part 35.1744846 magnetization free energy = -0.676799187300E+03 energy without entropy= -0.676799187300E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6906 2 -35.6906 3 -35.3374 4 -35.3374 5 -35.2468 6 -35.2468 7 -35.2468 8 -35.2468 9 -39.2221 10 -40.2024 11 -39.1560 12 -39.1560 13 -39.1015 14 -39.1015 15 -39.1015 16 -39.1015 17 -95.0996 18 -95.0996 19 -95.0996 20 -95.0996 21 -94.9768 22 -94.9768 23 -94.9768 24 -94.9768 25 -94.0960 26 -94.0960 27 -94.2170 28 -94.2170 29 -93.3716 30 -93.3716 31 -93.3716 32 -93.3716 33 -74.5242 34 -74.5242 35 -74.5242 36 -74.5242 37 -74.5226 38 -74.5226 39 -74.5226 40 -74.5226 41 -74.6147 42 -74.6147 43 -74.6147 44 -74.6147 45 -74.7634 46 -74.7634 47 -74.7634 48 -74.7634 49 -74.7067 50 -74.7067 51 -74.7067 52 -74.7067 53 -74.6035 54 -74.6035 55 -74.6035 56 -74.6035 57 -74.6621 58 -74.6621 59 -74.6621 60 -74.6621 61 -74.2800 62 -74.2800 63 -74.2800 64 -74.2800 65 -75.6233 66 -75.6233 67 -74.9633 68 -74.9633 69 -75.3046 70 -75.3046 71 -75.3046 72 -75.3046 73 -74.8913 74 -74.8913 75 -74.8913 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0.000000 0.029919 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9187130997 eV energy without entropy= -688.9187130997 energy(sigma->0) = -688.91871310 d Force = 0.1337681E-02[ 0.984E-03, 0.169E-02] d Energy = 0.1346214E-02-0.853E-05 d Force = 0.7724886E+00[ 0.775E+00, 0.770E+00] d Ewald = 0.5328528E+00 0.240E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001346 1 .order -0.001316 -0.001664 -0.000967 (g-gl).g = 0.708E-02 g.g = 0.699E-02 gl.gl = 0.463E-02 g(Force) = 0.695E-02 g(Stress)= 0.336E-04 ortho =-0.488E-04 gamma = 1.52817 trial = 0.24074 opt step = 0.57507 (harmonic = 0.57507) maximal distance =0.01247718 next E = -688.919354 (d E = -0.00199) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1206671E-02 (-0.1736838E+00) number of electron 559.9999992 magnetization augmentation part 35.1766268 magnetization free energy = -0.676797977422E+03 energy without entropy= -0.676797977422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3498038E-02 (-0.3880043E-02) number of electron 559.9999992 magnetization augmentation part 35.1736439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 0.8989 free energy = -0.676801475460E+03 energy without entropy= -0.676801475460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1894911E-03 (-0.5862736E-04) number of electron 559.9999992 magnetization augmentation part 35.1734158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 1.0317 2.0073 free energy = -0.676801285969E+03 energy without entropy= -0.676801285969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2453983E-04 (-0.5721037E-04) number of electron 559.9999992 magnetization augmentation part 35.1740172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.2337 0.9592 0.9592 free energy = -0.676801261429E+03 energy without entropy= -0.676801261429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6082184E-05 (-0.9823232E-05) number of electron 559.9999992 magnetization augmentation part 35.1740172 magnetization free energy = -0.676801267511E+03 energy without entropy= -0.676801267511E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6935 2 -35.6935 3 -35.3368 4 -35.3368 5 -35.2469 6 -35.2469 7 -35.2469 8 -35.2469 9 -39.2316 10 -40.2058 11 -39.1568 12 -39.1568 13 -39.0985 14 -39.0985 15 -39.0985 16 -39.0985 17 -95.0993 18 -95.0993 19 -95.0993 20 -95.0993 21 -94.9745 22 -94.9745 23 -94.9745 24 -94.9745 25 -94.1015 26 -94.1015 27 -94.2192 28 -94.2192 29 -93.3728 30 -93.3728 31 -93.3728 32 -93.3728 33 -74.5251 34 -74.5251 35 -74.5251 36 -74.5251 37 -74.5238 38 -74.5238 39 -74.5238 40 -74.5238 41 -74.6117 42 -74.6117 43 -74.6117 44 -74.6117 45 -74.7676 46 -74.7676 47 -74.7676 48 -74.7676 49 -74.7087 50 -74.7087 51 -74.7087 52 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0.015484 -0.004396 12.85303 4.87350 2.70264 -0.001136 0.015484 0.004396 13.10446 0.00000 7.83800 0.007263 -0.000000 -0.012494 6.03227 0.00000 1.70599 -0.007263 -0.000000 0.012494 12.17748 0.00000 9.14289 0.013117 -0.000000 -0.013448 6.95924 0.00000 0.40110 -0.013117 -0.000000 0.013448 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9193655661 eV energy without entropy= -688.9193655661 energy(sigma->0) = -688.91936557 d Force = 0.6449898E-03[-0.765E-04, 0.137E-02] d Energy = 0.6524664E-03-0.748E-05 d Force = 0.1081342E+01[ 0.109E+01, 0.108E+01] d Ewald = 0.7501167E+00 0.331E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4831660E-04 (-0.9397575E-01) number of electron 559.9999994 magnetization augmentation part 35.1749639 magnetization free energy = -0.676801213112E+03 energy without entropy= -0.676801213112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1933073E-02 (-0.2158960E-02) number of electron 559.9999994 magnetization augmentation part 35.1741492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9299 0.9299 free energy = -0.676803146186E+03 energy without entropy= -0.676803146186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1106985E-03 (-0.3373915E-04) number of electron 559.9999994 magnetization augmentation part 35.1737398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 1.0331 1.9995 free energy = -0.676803035487E+03 energy without entropy= -0.676803035487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1404228E-04 (-0.3292771E-04) number of electron 559.9999994 magnetization augmentation part 35.1737786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.2059 0.9616 0.9616 free energy = -0.676803021445E+03 energy without entropy= -0.676803021445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2782712E-05 (-0.5424824E-05) number of electron 559.9999994 magnetization augmentation part 35.1737786 magnetization free energy = -0.676803024228E+03 energy without entropy= -0.676803024228E+03 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-.105E-12 0.458E-12 0.242E-12 -.266E-14 0.178E-14 -.711E-14 0.124E-11 0.350E-11 -.197E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42385 0.00000 3.98837 0.003155 0.000000 -0.001793 5.71221 0.00000 5.55624 -0.003155 0.000000 0.001793 2.99292 0.00000 9.02775 -0.007358 0.000000 0.007197 16.14315 0.00000 0.51686 0.007358 0.000000 -0.007197 23.11993 4.94208 8.03972 0.007020 -0.004262 -0.007830 16.03930 4.94208 1.37327 -0.007020 -0.004262 0.007830 6.02772 3.11517 1.43908 -0.007020 0.004262 0.007830 13.10835 3.11517 8.10553 0.007020 0.004262 -0.007830 9.56803 0.00000 4.77231 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.56224 4.02863 4.80521 0.000000 0.000000 -0.000000 14.57382 4.02863 4.73940 0.000000 0.000000 0.000000 19.82048 3.95274 2.28101 -0.006087 -0.015665 -0.017530 19.33875 3.95274 7.13199 0.006087 -0.015665 0.017530 9.32717 4.10451 7.19779 0.006087 0.015665 0.017530 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10.64744 1.80122 2.56859 -0.013832 0.003969 -0.023932 20.62262 1.62106 6.21604 -0.017963 0.003152 0.007660 18.53661 1.62106 3.19696 0.017963 0.003152 -0.007660 8.52502 6.43619 3.26277 0.017963 -0.003152 -0.007660 10.61104 6.43619 6.28185 -0.017963 -0.003152 0.007660 19.08234 1.38108 6.47042 0.022092 0.005774 0.001446 20.07689 1.38108 2.94257 -0.022092 0.005774 -0.001446 10.06531 6.67617 3.00838 -0.022092 -0.005774 -0.001446 9.07076 6.67617 6.53623 0.022092 -0.005774 0.001446 3.82327 2.01295 3.14732 -0.023474 0.036302 0.008578 15.31279 2.01295 6.39729 0.023474 0.036302 -0.008578 25.32437 6.04431 6.33148 0.023474 -0.036302 -0.008578 13.83485 6.04431 3.08151 -0.023474 -0.036302 0.008578 22.86304 3.18197 2.63863 0.012055 -0.019997 0.012499 16.29619 3.18197 6.77437 -0.012055 -0.019997 -0.012499 6.28461 4.87528 6.84018 -0.012055 0.019997 -0.012499 12.85146 4.87528 2.70444 0.012055 0.019997 0.012499 13.10261 0.00000 7.83640 0.027769 0.000000 -0.017753 6.03346 0.00000 1.70821 -0.027769 0.000000 0.017753 12.17644 0.00000 9.14146 0.014186 0.000000 -0.011021 6.95962 0.00000 0.40315 -0.014186 0.000000 0.011021 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9205341033 eV energy without entropy= -688.9205341033 energy(sigma->0) = -688.92053410 d Force = 0.1126621E-02[ 0.773E-03, 0.148E-02] d Energy = 0.1168537E-02-0.419E-04 d Force = 0.1513500E+01[ 0.152E+01, 0.151E+01] d Ewald = 0.1250066E+01 0.263E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001169 1 .order -0.001158 -0.001538 -0.000777 (g-gl).g = 0.536E-02 g.g = 0.520E-02 gl.gl = 0.699E-02 g(Force) = 0.499E-02 g(Stress)= 0.213E-03 ortho =-0.259E-03 gamma = 0.76668 trial = 0.30761 opt step = 0.62144 (harmonic = 0.62144) maximal distance =0.01076639 next E = -688.920920 (d E = -0.00155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8573398E-03 (-0.9778615E-01) number of electron 559.9999997 magnetization augmentation part 35.1749435 magnetization free energy = -0.676802164105E+03 energy without entropy= -0.676802164105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2005196E-02 (-0.2239138E-02) number of electron 559.9999997 magnetization augmentation part 35.1741443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 0.9320 free energy = -0.676804169301E+03 energy without entropy= -0.676804169301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1178797E-03 (-0.3511769E-04) number of electron 559.9999997 magnetization augmentation part 35.1737123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 1.0318 2.0039 free energy = -0.676804051421E+03 energy without entropy= -0.676804051421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1560590E-04 (-0.3451595E-04) number of electron 559.9999997 magnetization augmentation part 35.1737236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 2.2119 0.9620 0.9620 free energy = -0.676804035815E+03 energy without entropy= -0.676804035815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2897410E-05 (-0.5680692E-05) number of electron 559.9999997 magnetization augmentation part 35.1737236 magnetization free energy = -0.676804038713E+03 energy without entropy= -0.676804038713E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6939 2 -35.6939 3 -35.3353 4 -35.3353 5 -35.2502 6 -35.2502 7 -35.2502 8 -35.2502 9 -39.2316 10 -40.1950 11 -39.1595 12 -39.1595 13 -39.0955 14 -39.0955 15 -39.0955 16 -39.0955 17 -95.0995 18 -95.0995 19 -95.0995 20 -95.0995 21 -94.9737 22 -94.9737 23 -94.9737 24 -94.9737 25 -94.1033 26 -94.1033 27 -94.2189 28 -94.2189 29 -93.3717 30 -93.3717 31 -93.3717 32 -93.3717 33 -74.5257 34 -74.5257 35 -74.5257 36 -74.5257 37 -74.5195 38 -74.5195 39 -74.5195 40 -74.5195 41 -74.6208 42 -74.6208 43 -74.6208 44 -74.6208 45 -74.7597 46 -74.7597 47 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-.140E+00 -.169E-20 0.815E+01 0.381E-06 0.175E-07 0.118E-03 ----------------------------------------------------------------------------------------------- 0.404E-10 -.476E-10 -.146E-09 -.782E-13 0.227E-13 0.313E-12 -.142E-13 0.231E-13 0.711E-14 -.161E-10 -.538E-11 0.560E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42356 0.00000 3.98951 0.001461 0.000000 -0.003196 5.71183 0.00000 5.55574 -0.001461 0.000000 0.003196 2.99457 0.00000 9.02831 -0.008074 0.000000 0.009105 16.14083 0.00000 0.51694 0.008074 0.000000 -0.009105 23.11953 4.94292 8.04022 0.006259 -0.004536 -0.006227 16.03773 4.94292 1.37459 -0.006259 -0.004536 0.006227 6.02680 3.11537 1.43981 -0.006259 0.004536 0.006227 13.10860 3.11537 8.10544 0.006259 0.004536 -0.006227 9.56770 0.00000 4.77262 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.56223 4.02915 4.80523 -0.000000 0.000000 0.000000 14.57316 4.02915 4.74001 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4.87711 6.83898 -0.025545 0.024571 -0.020828 12.84985 4.87711 2.70627 0.025545 0.024571 0.020828 13.10072 0.00000 7.83477 0.048773 0.000000 -0.023168 6.03467 0.00000 1.71048 -0.048773 0.000000 0.023168 12.17538 0.00000 9.13999 0.015309 0.000000 -0.008400 6.96001 0.00000 0.40525 -0.015309 0.000000 0.008400 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9209494374 eV energy without entropy= -688.9209494374 energy(sigma->0) = -688.92094944 d Force = 0.4249256E-03[ 0.609E-04, 0.789E-03] d Energy = 0.4153341E-03 0.959E-05 d Force = 0.1549582E+01[ 0.155E+01, 0.155E+01] d Ewald = 0.1281072E+01 0.269E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3192787E-03 (-0.1137721E+00) number of electron 560.0000000 magnetization augmentation part 35.1744869 magnetization free energy = -0.676803716537E+03 energy without entropy= -0.676803716537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2350568E-02 (-0.2635741E-02) number of electron 560.0000000 magnetization augmentation part 35.1745869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 0.8725 free energy = -0.676806067105E+03 energy without entropy= -0.676806067105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1183876E-03 (-0.4376286E-04) number of electron 560.0000000 magnetization augmentation part 35.1737836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 1.0391 1.7732 free energy = -0.676805948717E+03 energy without entropy= -0.676805948717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1542368E-04 (-0.4013106E-04) number of electron 560.0000000 magnetization augmentation part 35.1734189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 2.1903 0.9631 0.9631 free energy = -0.676805933294E+03 energy without entropy= -0.676805933294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4425929E-05 (-0.6746120E-05) number of electron 560.0000000 magnetization augmentation part 35.1734189 magnetization free energy = -0.676805937719E+03 energy without entropy= -0.676805937719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6935 2 -35.6935 3 -35.3340 4 -35.3340 5 -35.2495 6 -35.2495 7 -35.2495 8 -35.2495 9 -39.2312 10 -40.1915 11 -39.1594 12 -39.1594 13 -39.0944 14 -39.0944 15 -39.0944 16 -39.0944 17 -95.0992 18 -95.0992 19 -95.0992 20 -95.0992 21 -94.9742 22 -94.9742 23 -94.9742 24 -94.9742 25 -94.1044 26 -94.1044 27 -94.2205 28 -94.2205 29 -93.3709 30 -93.3709 31 -93.3709 32 -93.3709 33 -74.5199 34 -74.5199 35 -74.5199 36 -74.5199 37 -74.5236 38 -74.5236 39 -74.5236 40 -74.5236 41 -74.6172 42 -74.6172 43 -74.6172 44 -74.6172 45 -74.7580 46 -74.7580 47 -74.7580 48 -74.7580 49 -74.7062 50 -74.7062 51 -74.7062 52 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----------------------------------------------------------------------------------------------- -.206E-09 -.231E-09 0.231E-09 0.410E-12 -.435E-12 -.995E-13 -.711E-14 -.187E-13 -.124E-13 0.119E-10 0.258E-10 -.123E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42314 0.00000 3.99081 -0.000343 -0.000000 -0.004306 5.71132 0.00000 5.55542 0.000343 -0.000000 0.004306 2.99618 0.00000 9.02937 -0.007486 -0.000000 0.010897 16.13828 0.00000 0.51686 0.007486 -0.000000 -0.010897 23.11896 4.94357 8.04089 0.003896 -0.005260 -0.004283 16.03577 4.94357 1.37613 -0.003896 -0.005260 0.004283 6.02564 3.11555 1.44074 -0.003896 0.005260 0.004283 13.10882 3.11555 8.10550 0.003896 0.005260 -0.004283 9.56723 0.00000 4.77312 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.56216 4.02956 4.80542 0.000000 -0.000000 -0.000000 14.57230 4.02956 4.74081 0.000000 -0.000000 -0.000000 19.81754 3.95129 2.28298 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0.008185 8.56666 6.71731 0.05870 -0.014339 -0.001064 0.008185 10.56780 6.71731 9.48753 0.014339 -0.001064 -0.008185 21.54054 3.07638 1.44689 0.005399 0.003464 0.006678 17.61418 3.07638 7.97013 -0.005399 0.003464 -0.006678 7.60405 4.98273 8.03473 -0.005399 -0.003464 -0.006678 11.53041 4.98273 1.51150 0.005399 -0.003464 0.006678 22.97280 5.32977 4.97506 0.020170 -0.000510 -0.008497 16.18193 5.32977 4.44197 -0.020170 -0.000510 0.008497 6.17179 2.72934 4.50657 -0.020170 0.000510 0.008497 12.96266 2.72934 5.03966 0.020170 0.000510 -0.008497 3.43010 2.68348 0.11379 -0.003484 0.004467 0.000995 15.70436 2.68348 9.43244 0.003484 0.004467 -0.000995 25.71449 5.37563 9.36783 0.003484 -0.004467 -0.000995 13.44023 5.37563 0.04919 -0.003484 -0.004467 0.000995 1.10862 0.00000 3.07311 -0.028027 -0.000000 -0.003387 18.02584 0.00000 6.47312 0.028027 -0.000000 0.003387 9.97416 0.00000 6.76930 -0.030692 -0.000000 -0.000751 9.16030 0.00000 2.77693 0.030692 -0.000000 0.000751 3.74337 2.74638 6.23448 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-0.005058 20.65102 6.25695 2.50202 -0.013868 -0.002955 -0.018863 18.50370 6.25695 6.91501 0.013868 -0.002955 0.018863 8.49357 1.80216 6.97961 0.013868 0.002955 0.018863 10.64089 1.80216 2.56662 -0.013868 0.002955 -0.018863 20.62366 1.61782 6.22943 0.003563 -0.003031 0.000514 18.53106 1.61782 3.18759 -0.003563 -0.003031 -0.000514 8.52093 6.44129 3.25220 -0.003563 0.003031 -0.000514 10.61353 6.44129 6.29404 0.003563 0.003031 0.000514 19.08172 1.38157 6.46955 0.018488 0.007461 -0.001019 20.07300 1.38157 2.94748 -0.018488 0.007461 0.001019 10.06287 6.67754 3.01208 -0.018488 -0.007461 0.001019 9.07159 6.67754 6.53415 0.018488 -0.007461 -0.001019 3.82302 2.01220 3.15080 -0.021712 0.006497 0.003140 15.31144 2.01220 6.39543 0.021712 0.006497 -0.003140 25.32157 6.04691 6.33083 0.021712 -0.006497 -0.003140 13.83315 6.04691 3.08619 -0.021712 -0.006497 0.003140 22.85852 3.17982 2.64406 0.014697 -0.020815 0.015247 16.29620 3.17982 6.77296 -0.014697 -0.020815 -0.015247 6.28607 4.87929 6.83757 -0.014697 0.020815 -0.015247 12.84839 4.87929 2.70866 0.014697 0.020815 0.015247 13.09930 0.00000 7.83288 0.033914 -0.000000 -0.018853 6.03516 0.00000 1.71335 -0.033914 -0.000000 0.018853 12.17434 0.00000 9.13857 0.014363 -0.000000 -0.010195 6.96012 0.00000 0.40766 -0.014363 -0.000000 0.010195 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9224535825 eV energy without entropy= -688.9224535825 energy(sigma->0) = -688.92245358 d Force = 0.1517054E-02[ 0.107E-02, 0.196E-02] d Energy = 0.1504145E-02 0.129E-04 d Force = 0.1824659E+01[ 0.183E+01, 0.182E+01] d Ewald = 0.1622327E+01 0.202E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001504 1 .order -0.001493 -0.001928 -0.001059 (g-gl).g = 0.539E-02 g.g = 0.584E-02 gl.gl = 0.520E-02 g(Force) = 0.577E-02 g(Stress)= 0.700E-04 ortho = 0.277E-04 gamma = 1.03733 trial = 0.32842 opt step = 0.72907 (harmonic = 0.72907) maximal distance =0.01315081 next E = -688.923089 (d E = -0.00214) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2164676E-02 (-0.1692699E+00) number of electron 560.0000005 magnetization augmentation part 35.1744158 magnetization free energy = -0.676803768617E+03 energy without entropy= -0.676803768617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3492018E-02 (-0.3915937E-02) number of electron 560.0000005 magnetization augmentation part 35.1745904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8727 0.8727 free energy = -0.676807260636E+03 energy without entropy= -0.676807260636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1768481E-03 (-0.6495714E-04) number of electron 560.0000005 magnetization augmentation part 35.1735881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 1.0389 1.7741 free energy = -0.676807083787E+03 energy without entropy= -0.676807083787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2456868E-04 (-0.5956238E-04) number of electron 560.0000005 magnetization augmentation part 35.1731137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.1942 0.9615 0.9615 free energy = -0.676807059219E+03 energy without entropy= -0.676807059219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6429989E-05 (-0.1000062E-04) number of electron 560.0000005 magnetization augmentation part 35.1732884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.4271 1.0541 1.0541 0.8027 free energy = -0.676807065649E+03 energy without entropy= -0.676807065649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1368848E-05 (-0.1810929E-05) number of electron 560.0000005 magnetization augmentation part 35.1732884 magnetization free energy = -0.676807067018E+03 energy without entropy= -0.676807067018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6928 2 -35.6928 3 -35.3324 4 -35.3324 5 -35.2481 6 -35.2481 7 -35.2481 8 -35.2481 9 -39.2307 10 -40.1876 11 -39.1593 12 -39.1593 13 -39.0932 14 -39.0932 15 -39.0932 16 -39.0932 17 -95.0984 18 -95.0984 19 -95.0984 20 -95.0984 21 -94.9749 22 -94.9749 23 -94.9749 24 -94.9749 25 -94.1057 26 -94.1057 27 -94.2227 28 -94.2227 29 -93.3697 30 -93.3697 31 -93.3697 32 -93.3697 33 -74.5128 34 -74.5128 35 -74.5128 36 -74.5128 37 -74.5286 38 -74.5286 39 -74.5286 40 -74.5286 41 -74.6130 42 -74.6130 43 -74.6130 44 -74.6130 45 -74.7554 46 -74.7554 47 -74.7554 48 -74.7554 49 -74.7102 50 -74.7103 51 -74.7102 52 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0.017266 -0.003381 8.56605 6.71924 0.05988 -0.024322 -0.017266 -0.003381 10.56727 6.71924 9.48755 0.024322 -0.017266 0.003381 21.53767 3.07614 1.44842 0.005528 -0.004798 0.022444 17.61397 3.07614 7.97131 -0.005528 -0.004798 -0.022444 7.60481 4.98397 8.03516 -0.005528 0.004798 -0.022444 11.52851 4.98397 1.51227 0.005528 0.004798 0.022444 22.97118 5.32968 4.97615 0.008963 -0.001335 -0.010383 16.18046 5.32968 4.44358 -0.008963 -0.001335 0.010383 6.17130 2.73043 4.50743 -0.008963 0.001335 0.010383 12.96202 2.73043 5.04000 0.008963 0.001335 -0.010383 3.42999 2.68334 0.11462 -0.016843 -0.004917 0.009991 15.70333 2.68334 9.43282 0.016843 -0.004917 -0.009991 25.71248 5.37677 9.36896 0.016843 0.004917 -0.009991 13.43915 5.37677 0.05076 -0.016843 0.004917 0.009991 1.10881 0.00000 3.07854 -0.029350 -0.000000 -0.024132 18.02451 0.00000 6.46889 0.029350 -0.000000 0.024132 9.97098 0.00000 6.76963 -0.037542 -0.000000 0.040017 9.16234 0.00000 2.77781 0.037542 -0.000000 -0.040017 3.74406 2.74884 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6.83585 -0.001498 0.016309 -0.008494 12.84660 4.88195 2.71158 0.001498 0.016309 0.008494 13.09757 0.00000 7.83058 0.015706 -0.000000 -0.013645 6.03575 0.00000 1.71685 -0.015706 -0.000000 0.013645 12.17306 0.00000 9.13683 0.013204 -0.000000 -0.012370 6.96026 0.00000 0.41060 -0.013204 -0.000000 0.012370 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9231022175 eV energy without entropy= -688.9231022175 energy(sigma->0) = -688.92310222 d Force = 0.6293038E-03[-0.503E-04, 0.131E-02] d Energy = 0.6486350E-03-0.193E-04 d Force = 0.2238525E+01[ 0.225E+01, 0.223E+01] d Ewald = 0.1992626E+01 0.246E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7862142E-03 (-0.1315630E+00) number of electron 560.0000012 magnetization augmentation part 35.1747582 magnetization free energy = -0.676806279435E+03 energy without entropy= -0.676806279435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2750180E-02 (-0.3039120E-02) number of electron 560.0000012 magnetization augmentation part 35.1736996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 0.9227 free energy = -0.676809029614E+03 energy without entropy= -0.676809029614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1610696E-03 (-0.4609107E-04) number of electron 560.0000012 magnetization augmentation part 35.1732494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 1.0179 2.0746 free energy = -0.676808868545E+03 energy without entropy= -0.676808868545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1665845E-04 (-0.5013782E-04) number of electron 560.0000012 magnetization augmentation part 35.1730958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.2366 0.9666 0.9666 free energy = -0.676808851886E+03 energy without entropy= -0.676808851886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1630171E-05 (-0.8516247E-05) number of electron 560.0000012 magnetization augmentation part 35.1730958 magnetization free energy = -0.676808853517E+03 energy without entropy= -0.676808853517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6945 2 -35.6945 3 -35.3318 4 -35.3318 5 -35.2494 6 -35.2494 7 -35.2494 8 -35.2494 9 -39.2373 10 -40.1877 11 -39.1567 12 -39.1567 13 -39.0903 14 -39.0903 15 -39.0903 16 -39.0903 17 -95.0958 18 -95.0958 19 -95.0958 20 -95.0958 21 -94.9745 22 -94.9745 23 -94.9745 24 -94.9745 25 -94.1120 26 -94.1120 27 -94.2236 28 -94.2236 29 -93.3708 30 -93.3708 31 -93.3708 32 -93.3708 33 -74.5170 34 -74.5170 35 -74.5170 36 -74.5170 37 -74.5189 38 -74.5189 39 -74.5189 40 -74.5189 41 -74.6096 42 -74.6096 43 -74.6096 44 -74.6096 45 -74.7586 46 -74.7586 47 -74.7586 48 -74.7586 49 -74.7122 50 -74.7122 51 -74.7122 52 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XC(G=0): -8.4230 alpha+bet : -7.5512 Fermi energy: -0.3694009440 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4095 2.00000 2 -28.4095 2.00000 3 -28.0636 2.00000 4 -28.0636 2.00000 5 -27.9726 2.00000 6 -27.9726 2.00000 7 -27.9670 2.00000 8 -27.9669 2.00000 9 -23.4825 2.00000 10 -23.4749 2.00000 11 -23.4217 2.00000 12 -23.4198 2.00000 13 -23.3728 2.00000 14 -23.3625 2.00000 15 -23.3203 2.00000 16 -23.3125 2.00000 17 -20.3452 2.00000 18 -20.3312 2.00000 19 -20.0378 2.00000 20 -20.0204 2.00000 21 -20.0114 2.00000 22 -20.0099 2.00000 23 -19.9286 2.00000 24 -19.9255 2.00000 25 -19.8398 2.00000 26 -19.8349 2.00000 27 -19.7948 2.00000 28 -19.7879 2.00000 29 -19.7257 2.00000 30 -19.7131 2.00000 31 -19.6998 2.00000 32 -19.6991 2.00000 33 -19.6553 2.00000 34 -19.6525 2.00000 35 -19.6004 2.00000 36 -19.5897 2.00000 37 -19.4520 2.00000 38 -19.4377 2.00000 39 -19.3244 2.00000 40 -19.3073 2.00000 41 -19.2994 2.00000 42 -19.2683 2.00000 43 -19.2637 2.00000 44 -19.2562 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-0.004020 8.56493 6.72046 0.06106 -0.019586 -0.010905 -0.004020 10.56736 6.72046 9.48830 0.019586 -0.010905 0.004020 21.53500 3.07577 1.45076 0.010842 -0.015629 -0.001194 17.61363 3.07577 7.97266 -0.010842 -0.015629 0.001194 7.60546 4.98506 8.03563 -0.010842 0.015629 0.001194 11.52683 4.98506 1.51373 0.010842 0.015629 -0.001194 22.96974 5.32947 4.97765 0.005641 0.004785 -0.008828 16.17888 5.32947 4.44577 -0.005641 0.004785 0.008828 6.17071 2.73135 4.50874 -0.005641 -0.004785 0.008828 12.96157 2.73135 5.04062 0.005641 -0.004785 -0.008828 3.42953 2.68307 0.11562 -0.005774 -0.008018 0.010072 15.70276 2.68307 9.43374 0.005774 -0.008018 -0.010072 25.71093 5.37776 9.37077 0.005774 0.008018 -0.010072 13.43770 5.37776 0.05265 -0.005774 0.008018 0.010072 1.10845 0.00000 3.08300 0.013673 -0.000000 -0.002947 18.02384 0.00000 6.46636 -0.013673 -0.000000 0.002947 9.96748 0.00000 6.77123 0.042062 -0.000000 0.003724 9.16481 0.00000 2.77812 -0.042062 -0.000000 -0.003724 3.74453 2.75075 6.24011 0.015569 -0.008266 0.000275 15.38775 2.75075 3.30925 -0.015569 -0.008266 -0.000275 25.39592 5.31008 3.24628 -0.015569 0.008266 -0.000275 13.75270 5.31008 6.17714 0.015569 0.008266 0.000275 20.52284 5.81264 1.62983 -0.010248 -0.006729 -0.015278 18.62578 5.81264 7.79360 0.010248 -0.006729 0.015278 8.61761 2.24819 7.85656 0.010248 0.006729 0.015278 10.51467 2.24819 1.69279 -0.010248 0.006729 -0.015278 19.78353 2.07984 6.42401 0.017896 0.006339 -0.010542 19.36509 2.07984 2.99942 -0.017896 0.006339 0.010542 9.35692 5.98099 3.06238 -0.017896 -0.006339 0.010542 9.77536 5.98099 6.48697 0.017896 -0.006339 -0.010542 3.66866 2.97874 3.28049 0.022909 0.004579 0.015008 15.46362 2.97874 6.26886 -0.022909 0.004579 -0.015008 25.47179 5.08209 6.20590 -0.022909 -0.004579 -0.015008 13.67683 5.08209 3.21752 0.022909 -0.004579 0.015008 12.16200 0.00000 8.15419 0.030464 -0.000000 -0.011884 6.97028 0.00000 1.39516 -0.030464 -0.000000 0.011884 1.95812 0.00000 2.58160 -0.006098 -0.000000 0.017639 17.17417 0.00000 6.96775 0.006098 -0.000000 -0.017639 1.42147 0.00000 4.02956 -0.000261 -0.000000 -0.004544 17.71082 0.00000 5.51979 0.000261 -0.000000 0.004544 10.86288 0.00000 7.22339 -0.004380 -0.000000 -0.011881 8.26940 0.00000 2.32596 0.004380 -0.000000 0.011881 9.34398 0.00000 7.51670 -0.014313 -0.000000 0.024670 9.78831 0.00000 2.03266 0.014313 -0.000000 -0.024670 4.36702 2.42932 6.96472 -0.013064 0.010362 0.004506 14.76527 2.42932 2.58463 0.013064 0.010362 -0.004506 24.77344 5.63151 2.52167 0.013064 -0.010362 -0.004506 14.37518 5.63151 6.90176 -0.013064 -0.010362 0.004506 3.15475 1.99203 6.02952 -0.019222 0.012984 -0.008520 15.97754 1.99203 3.51984 0.019222 0.012984 0.008520 25.98570 6.06880 3.45687 0.019222 -0.012984 0.008520 13.16292 6.06880 5.96655 -0.019222 -0.012984 -0.008520 21.44100 5.78788 1.26085 0.006738 0.001392 -0.009402 17.70762 5.78788 8.16257 -0.006738 0.001392 0.009402 7.69945 2.27295 8.22554 -0.006738 -0.001392 0.009402 11.43283 2.27295 1.32382 0.006738 -0.001392 -0.009402 20.64055 6.25763 2.50118 -0.009825 0.009772 0.007485 18.50807 6.25763 6.92224 0.009825 0.009772 -0.007485 8.49990 1.80320 6.98521 0.009825 -0.009772 -0.007485 10.63238 1.80320 2.56415 -0.009825 -0.009772 0.007485 20.62463 1.61378 6.24638 -0.003927 0.009781 -0.000656 18.52399 1.61378 3.17705 0.003927 0.009781 0.000656 8.51582 6.44704 3.24001 0.003927 -0.009781 0.000656 10.61646 6.44704 6.30934 -0.003927 -0.009781 -0.000656 19.08123 1.38224 6.46939 -0.015553 -0.015318 -0.002607 20.06739 1.38224 2.95404 0.015553 -0.015318 0.002607 10.05923 6.67859 3.01700 0.015553 0.015318 0.002607 9.07306 6.67859 6.53235 -0.015553 0.015318 -0.002607 3.82192 2.01119 3.15537 -0.017565 -0.004750 0.002679 15.31036 2.01119 6.39399 0.017565 -0.004750 -0.002679 25.31853 6.04964 6.33102 0.017565 0.004750 -0.002679 13.83009 6.04964 3.09240 -0.017565 0.004750 0.002679 22.85312 3.17631 2.65176 -0.026975 -0.001969 -0.005917 16.29550 3.17631 6.77166 0.026975 -0.001969 0.005917 6.28733 4.88452 6.83463 0.026975 0.001969 0.005917 12.84495 4.88452 2.71473 -0.026975 0.001969 -0.005917 13.09637 0.00000 7.82894 0.005524 -0.000000 -0.010589 6.03592 0.00000 1.72042 -0.005524 -0.000000 0.010589 12.17225 0.00000 9.13575 0.012082 -0.000000 -0.019278 6.96003 0.00000 0.41361 -0.012082 -0.000000 0.019278 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9242511359 eV energy without entropy= -688.9242511359 energy(sigma->0) = -688.92425114 d Force = 0.1100397E-02[ 0.386E-03, 0.181E-02] d Energy = 0.1148918E-02-0.485E-04 d Force = 0.5958925E+00[ 0.598E+00, 0.593E+00] d Ewald = 0.2803255E+00 0.316E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001149 1 .order -0.001124 -0.001846 -0.000403 (g-gl).g = 0.503E-02 g.g = 0.461E-02 gl.gl = 0.584E-02 g(Force) = 0.455E-02 g(Stress)= 0.585E-04 ortho =-0.105E-03 gamma = 0.86135 trial = 0.40855 opt step = 0.52284 (harmonic = 0.52284) maximal distance =0.00812180 next E = -688.924283 (d E = -0.00118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3011550E-04 (-0.1029925E-01) number of electron 560.0000013 magnetization augmentation part 35.1734737 magnetization free energy = -0.676808882002E+03 energy without entropy= -0.676808882002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2224393E-03 (-0.2445215E-03) number of electron 560.0000013 magnetization augmentation part 35.1731854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 0.9508 free energy = -0.676809104441E+03 energy without entropy= -0.676809104441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1051569E-04 (-0.3652496E-05) number of electron 560.0000013 magnetization augmentation part 35.1730868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5667 1.0075 2.1259 free energy = -0.676809093926E+03 energy without entropy= -0.676809093926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5358015E-06 (-0.3798556E-05) number of electron 560.0000013 magnetization augmentation part 35.1730868 magnetization free energy = -0.676809094461E+03 energy without entropy= -0.676809094461E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6952 2 -35.6952 3 -35.3318 4 -35.3318 5 -35.2501 6 -35.2501 7 -35.2501 8 -35.2501 9 -39.2394 10 -40.1877 11 -39.1558 12 -39.1558 13 -39.0891 14 -39.0891 15 -39.0891 16 -39.0891 17 -95.0948 18 -95.0948 19 -95.0948 20 -95.0948 21 -94.9744 22 -94.9744 23 -94.9744 24 -94.9744 25 -94.1136 26 -94.1136 27 -94.2238 28 -94.2238 29 -93.3712 30 -93.3712 31 -93.3712 32 -93.3712 33 -74.5182 34 -74.5182 35 -74.5182 36 -74.5182 37 -74.5162 38 -74.5162 39 -74.5162 40 -74.5162 41 -74.6085 42 -74.6085 43 -74.6085 44 -74.6085 45 -74.7592 46 -74.7592 47 -74.7592 48 -74.7592 49 -74.7124 50 -74.7124 51 -74.7124 52 -74.7124 53 -74.5978 54 -74.5978 55 -74.5978 56 -74.5978 57 -74.6542 58 -74.6542 59 -74.6542 60 -74.6542 61 -74.2774 62 -74.2774 63 -74.2774 64 -74.2774 65 -75.6104 66 -75.6104 67 -74.9952 68 -74.9952 69 -75.3141 70 -75.3141 71 -75.3141 72 -75.3141 73 -74.8873 74 -74.8873 75 -74.8873 76 -74.8873 77 -75.0082 78 -75.0082 79 -75.0082 80 -75.0082 81 -75.1667 82 -75.1667 83 -75.1667 84 -75.1667 85 -75.1529 86 -75.1529 87 -39.1215 88 -39.1215 89 -38.8693 90 -38.8693 91 -38.0525 92 -38.0525 93 -39.1089 94 -39.1089 95 -38.3706 96 -38.3706 97 -38.3706 98 -38.3706 99 -39.0125 100 -39.0125 101 -39.0125 102 -39.0125 103 -38.2817 104 -38.2817 105 -38.2817 106 -38.2817 107 -38.5969 108 -38.5969 109 -38.5969 110 -38.5969 111 -38.8286 112 -38.8285 113 -38.8286 114 -38.8285 115 -38.4173 116 -38.4174 117 -38.4173 118 -38.4174 119 -38.7483 120 -38.7483 121 -38.7483 122 -38.7483 123 -38.3918 124 -38.3918 125 -38.3918 126 -38.3918 127 -38.7294 128 -38.7294 129 -38.7854 130 -38.7854 E-fermi : -0.3695 XC(G=0): -8.4229 alpha+bet : -7.5511 Fermi energy: -0.3694805528 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4101 2.00000 2 -28.4101 2.00000 3 -28.0637 2.00000 4 -28.0636 2.00000 5 -27.9732 2.00000 6 -27.9732 2.00000 7 -27.9676 2.00000 8 -27.9676 2.00000 9 -23.4814 2.00000 10 -23.4738 2.00000 11 -23.4205 2.00000 12 -23.4187 2.00000 13 -23.3734 2.00000 14 -23.3631 2.00000 15 -23.3209 2.00000 16 -23.3131 2.00000 17 -20.3421 2.00000 18 -20.3281 2.00000 19 -20.0398 2.00000 20 -20.0225 2.00000 21 -20.0116 2.00000 22 -20.0101 2.00000 23 -19.9286 2.00000 24 -19.9256 2.00000 25 -19.8400 2.00000 26 -19.8352 2.00000 27 -19.7950 2.00000 28 -19.7882 2.00000 29 -19.7259 2.00000 30 -19.7135 2.00000 31 -19.6994 2.00000 32 -19.6987 2.00000 33 -19.6550 2.00000 34 -19.6521 2.00000 35 -19.5995 2.00000 36 -19.5890 2.00000 37 -19.4532 2.00000 38 -19.4395 2.00000 39 -19.3247 2.00000 40 -19.3061 2.00000 41 -19.2997 2.00000 42 -19.2653 2.00000 43 -19.2616 2.00000 44 -19.2552 2.00000 45 -19.2453 2.00000 46 -19.2427 2.00000 47 -19.2389 2.00000 48 -19.2013 2.00000 49 -19.1957 2.00000 50 -19.1678 2.00000 51 -19.1625 2.00000 52 -19.1606 2.00000 53 -19.1526 2.00000 54 -19.1156 2.00000 55 -19.1051 2.00000 56 -19.1037 2.00000 57 -19.0992 2.00000 58 -19.0989 2.00000 59 -19.0609 2.00000 60 -19.0405 2.00000 61 -19.0083 2.00000 62 -18.9897 2.00000 63 -13.8251 2.00000 64 -13.8213 2.00000 65 -13.7518 2.00000 66 -13.7518 2.00000 67 -13.1049 2.00000 68 -13.1019 2.00000 69 -12.9783 2.00000 70 -12.9755 2.00000 71 -11.9369 2.00000 72 -11.9363 2.00000 73 -11.8948 2.00000 74 -11.8932 2.00000 75 -11.8795 2.00000 76 -11.8792 2.00000 77 -11.6168 2.00000 78 -11.6153 2.00000 79 -11.5588 2.00000 80 -11.5552 2.00000 81 -11.5533 2.00000 82 -11.5515 2.00000 83 -11.5349 2.00000 84 -11.5312 2.00000 85 -11.5083 2.00000 86 -11.5059 2.00000 87 -11.4759 2.00000 88 -11.4756 2.00000 89 -11.4542 2.00000 90 -11.4533 2.00000 91 -11.4497 2.00000 92 -11.4458 2.00000 93 -11.4301 2.00000 94 -11.4283 2.00000 95 -9.6525 2.00000 96 -9.4593 2.00000 97 -9.4274 2.00000 98 -9.3838 2.00000 99 -9.2460 2.00000 100 -9.1137 2.00000 101 -9.0183 2.00000 102 -8.9265 2.00000 103 -8.0214 2.00000 104 -8.0034 2.00000 105 -7.9451 2.00000 106 -7.9086 2.00000 107 -7.8940 2.00000 108 -7.8901 2.00000 109 -7.8679 2.00000 110 -7.7998 2.00000 111 -7.7860 2.00000 112 -7.7510 2.00000 113 -7.7409 2.00000 114 -7.7404 2.00000 115 -7.7127 2.00000 116 -7.6599 2.00000 117 -7.6460 2.00000 118 -7.6252 2.00000 119 -7.5844 2.00000 120 -7.5757 2.00000 121 -7.4234 2.00000 122 -7.4027 2.00000 123 -7.3371 2.00000 124 -7.1972 2.00000 125 -7.1869 2.00000 126 -7.1388 2.00000 127 -7.1330 2.00000 128 -7.0668 2.00000 129 -7.0081 2.00000 130 -6.9701 2.00000 131 -6.7993 2.00000 132 -6.7941 2.00000 133 -6.7908 2.00000 134 -6.7311 2.00000 135 -6.7111 2.00000 136 -6.6759 2.00000 137 -6.6055 2.00000 138 -6.5432 2.00000 139 -6.5421 2.00000 140 -6.4631 2.00000 141 -6.4276 2.00000 142 -6.3897 2.00000 143 -6.3022 2.00000 144 -6.2948 2.00000 145 -6.2029 2.00000 146 -6.1554 2.00000 147 -6.0242 2.00000 148 -5.9732 2.00000 149 -5.5741 2.00000 150 -5.5222 2.00000 151 -5.5174 2.00000 152 -5.4755 2.00000 153 -5.4513 2.00000 154 -5.4463 2.00000 155 -5.1814 2.00000 156 -5.1199 2.00000 157 -5.1120 2.00000 158 -4.8950 2.00000 159 -4.8794 2.00000 160 -4.8683 2.00000 161 -4.6802 2.00000 162 -4.6749 2.00000 163 -4.4656 2.00000 164 -4.4649 2.00000 165 -4.3441 2.00000 166 -4.3205 2.00000 167 -4.2834 2.00000 168 -4.2695 2.00000 169 -3.9374 2.00000 170 -3.8379 2.00000 171 -3.7487 2.00000 172 -3.7207 2.00000 173 -3.6977 2.00000 174 -3.6510 2.00000 175 -3.6078 2.00000 176 -3.6000 2.00000 177 -3.5990 2.00000 178 -3.5763 2.00000 179 -3.5635 2.00000 180 -3.5566 2.00000 181 -3.5439 2.00000 182 -3.4901 2.00000 183 -3.4102 2.00000 184 -3.3904 2.00000 185 -3.3498 2.00000 186 -3.3378 2.00000 187 -3.2920 2.00000 188 -3.2881 2.00000 189 -3.2551 2.00000 190 -3.2152 2.00000 191 -3.1924 2.00000 192 -3.1564 2.00000 193 -3.1480 2.00000 194 -3.1235 2.00000 195 -3.1187 2.00000 196 -3.0801 2.00000 197 -3.0635 2.00000 198 -3.0040 2.00000 199 -2.9791 2.00000 200 -2.9706 2.00000 201 -2.9350 2.00000 202 -2.8574 2.00000 203 -2.8086 2.00000 204 -2.7984 2.00000 205 -2.7942 2.00000 206 -2.7432 2.00000 207 -2.7256 2.00000 208 -2.6966 2.00000 209 -2.6650 2.00000 210 -2.6065 2.00000 211 -2.5273 2.00000 212 -2.5145 2.00000 213 -2.5067 2.00000 214 -2.4644 2.00000 215 -2.4425 2.00000 216 -2.4211 2.00000 217 -2.3581 2.00000 218 -2.2931 2.00000 219 -2.1603 2.00000 220 -2.1550 2.00000 221 -2.1223 2.00000 222 -2.0779 2.00000 223 -2.0612 2.00000 224 -2.0496 2.00000 225 -2.0368 2.00000 226 -1.9989 2.00000 227 -1.9843 2.00000 228 -1.9774 2.00000 229 -1.9737 2.00000 230 -1.9568 2.00000 231 -1.9437 2.00000 232 -1.9264 2.00000 233 -1.9009 2.00000 234 -1.8845 2.00000 235 -1.8304 2.00000 236 -1.8072 2.00000 237 -1.7790 2.00000 238 -1.7789 2.00000 239 -1.6423 2.00000 240 -1.5917 2.00000 241 -1.5657 2.00000 242 -1.5266 2.00000 243 -1.5005 2.00000 244 -1.4582 2.00000 245 -1.4525 2.00000 246 -1.4428 2.00000 247 -1.3538 2.00000 248 -1.3312 2.00000 249 -1.3117 2.00000 250 -1.2987 2.00000 251 -1.2815 2.00000 252 -1.2434 2.00000 253 -1.2267 2.00000 254 -1.2171 2.00000 255 -1.2103 2.00000 256 -1.1747 2.00000 257 -1.1406 2.00000 258 -1.1273 2.00000 259 -1.1240 2.00000 260 -1.0985 2.00000 261 -1.0745 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9243141552 eV energy without entropy= -688.9243141552 energy(sigma->0) = -688.92431416 d Force = 0.3537088E-04[-0.373E-04, 0.108E-03] d Energy = 0.6301925E-04-0.276E-04 d Force = 0.1676338E+00[ 0.168E+00, 0.167E+00] d Ewald = 0.7943903E-01 0.882E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2779446E-03 (-0.1058676E+00) number of electron 560.0000021 magnetization augmentation part 35.1753700 magnetization free energy = -0.676808815981E+03 energy without entropy= -0.676808815981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2181210E-02 (-0.2454380E-02) number of electron 560.0000021 magnetization augmentation part 35.1730720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 0.8751 free energy = -0.676810997191E+03 energy without entropy= -0.676810997191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1239660E-03 (-0.3969131E-04) number of electron 560.0000021 magnetization augmentation part 35.1731262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 1.0554 1.9161 free energy = -0.676810873225E+03 energy without entropy= -0.676810873225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2030407E-04 (-0.4045595E-04) number of electron 560.0000021 magnetization augmentation part 35.1735598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 2.1813 0.9644 0.9644 free energy = -0.676810852921E+03 energy without entropy= -0.676810852921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2010216E-05 (-0.6886702E-05) number of electron 560.0000021 magnetization augmentation part 35.1735598 magnetization free energy = -0.676810854931E+03 energy without entropy= -0.676810854931E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9254683039 eV energy without entropy= -688.9254683039 energy(sigma->0) = -688.92546830 d Force = 0.1085700E-02[ 0.628E-03, 0.154E-02] d Energy = 0.1154149E-02-0.684E-04 d Force =-0.5443374E+00[-0.542E+00,-0.547E+00] d Ewald =-0.9385436E+00 0.394E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001154 1 .order -0.001091 -0.001559 -0.000623 (g-gl).g = 0.380E-02 g.g = 0.386E-02 gl.gl = 0.461E-02 g(Force) = 0.385E-02 g(Stress)= 0.132E-04 ortho =-0.300E-03 gamma = 0.82437 trial = 0.43140 opt step = 0.61380 (harmonic = 0.71865) maximal distance =0.00784133 next E = -688.925605 (d E = -0.00129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5402758E-04 (-0.1889528E-01) number of electron 560.0000024 magnetization augmentation part 35.1743466 magnetization free energy = -0.676810906948E+03 energy without entropy= -0.676810906948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4003927E-03 (-0.4460469E-03) number of electron 560.0000024 magnetization augmentation part 35.1733579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 0.8933 free energy = -0.676811307341E+03 energy without entropy= -0.676811307341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1956426E-04 (-0.6836239E-05) number of electron 560.0000024 magnetization augmentation part 35.1734208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 1.0478 1.9592 free energy = -0.676811287777E+03 energy without entropy= -0.676811287777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1729779E-05 (-0.6891124E-05) number of electron 560.0000024 magnetization augmentation part 35.1734208 magnetization free energy = -0.676811286047E+03 energy without entropy= -0.676811286047E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6931 2 -35.6931 3 -35.3303 4 -35.3303 5 -35.2531 6 -35.2531 7 -35.2531 8 -35.2531 9 -39.2351 10 -40.1904 11 -39.1513 12 -39.1513 13 -39.0903 14 -39.0903 15 -39.0903 16 -39.0903 17 -95.0886 18 -95.0886 19 -95.0886 20 -95.0886 21 -94.9767 22 -94.9767 23 -94.9767 24 -94.9767 25 -94.1171 26 -94.1171 27 -94.2243 28 -94.2243 29 -93.3709 30 -93.3709 31 -93.3709 32 -93.3709 33 -74.5236 34 -74.5236 35 -74.5236 36 -74.5236 37 -74.5142 38 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22.84871 3.17358 2.65817 0.002065 0.005302 0.014128 16.29652 3.17358 6.77188 -0.002065 0.005302 -0.014128 6.28961 4.88837 6.83325 -0.002065 -0.005302 -0.014128 12.84180 4.88837 2.71954 0.002065 -0.005302 0.014128 13.09514 0.00000 7.82652 0.021478 0.000000 -0.013074 6.03627 0.00000 1.72628 -0.021478 0.000000 0.013074 12.17189 0.00000 9.13384 0.014403 0.000000 -0.017490 6.95952 0.00000 0.41896 -0.014403 0.000000 0.017490 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9256437719 eV energy without entropy= -688.9256437719 energy(sigma->0) = -688.92564377 d Force = 0.1398533E-03[ 0.143E-04, 0.265E-03] d Energy = 0.1754681E-03-0.356E-04 d Force =-0.2284946E+00[-0.228E+00,-0.229E+00] d Ewald =-0.3951112E+00 0.167E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1021920E-02 (-0.5387834E-01) number of electron 560.0000028 magnetization augmentation part 35.1783703 magnetization free energy = -0.676812309697E+03 energy without entropy= -0.676812309697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1115504E-02 (-0.1281071E-02) number of electron 560.0000028 magnetization augmentation part 35.1753561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 0.9529 free energy = -0.676813425201E+03 energy without entropy= -0.676813425201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7017283E-04 (-0.2213942E-04) number of electron 560.0000028 magnetization augmentation part 35.1742796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 1.0457 1.9490 free energy = -0.676813355028E+03 energy without entropy= -0.676813355028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8711235E-05 (-0.1791475E-04) number of electron 560.0000028 magnetization augmentation part 35.1746056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 2.1645 1.0053 1.0053 free energy = -0.676813346317E+03 energy without entropy= -0.676813346317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1094209E-05 (-0.2908056E-05) number of electron 560.0000028 magnetization augmentation part 35.1746056 magnetization free energy = -0.676813347411E+03 energy without entropy= -0.676813347411E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6931 2 -35.6931 3 -35.3287 4 -35.3287 5 -35.2538 6 -35.2538 7 -35.2538 8 -35.2538 9 -39.2385 10 -40.1941 11 -39.1533 12 -39.1533 13 -39.0908 14 -39.0908 15 -39.0908 16 -39.0908 17 -95.0883 18 -95.0883 19 -95.0883 20 -95.0883 21 -94.9788 22 -94.9788 23 -94.9788 24 -94.9788 25 -94.1166 26 -94.1166 27 -94.2236 28 -94.2236 29 -93.3697 30 -93.3697 31 -93.3697 32 -93.3697 33 -74.5226 34 -74.5226 35 -74.5226 36 -74.5226 37 -74.5132 38 -74.5132 39 -74.5132 40 -74.5132 41 -74.6008 42 -74.6008 43 -74.6008 44 -74.6008 45 -74.7444 46 -74.7444 47 -74.7444 48 -74.7444 49 -74.7141 50 -74.7141 51 -74.7141 52 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----------------------------------------------------------------------------------------------- 0.236E-10 -.144E-09 0.488E-10 0.533E-14 -.490E-12 0.426E-13 -.196E-13 0.107E-13 -.711E-14 -.148E-10 0.248E-10 -.210E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42163 0.00000 3.99783 -0.007788 -0.000000 -0.009307 5.71029 0.00000 5.55633 0.007788 -0.000000 0.009307 3.00382 0.00000 9.03774 -0.003011 -0.000000 0.016110 16.12811 0.00000 0.51642 0.003011 -0.000000 -0.016110 23.11811 4.94550 8.04754 -0.001959 -0.004505 0.003861 16.02756 4.94550 1.38505 0.001959 -0.004505 -0.003861 6.02069 3.11698 1.44584 0.001959 0.004505 -0.003861 13.11124 3.11698 8.10832 -0.001959 0.004505 0.003861 9.56596 0.00000 4.77708 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.56253 4.03124 4.80747 0.000000 -0.000000 0.000000 14.56940 4.03124 4.74669 0.000000 -0.000000 0.000000 19.80894 3.94753 2.28762 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-0.012791 12.84113 4.88977 2.72166 0.000630 -0.006581 0.012791 13.09574 0.00000 7.82533 0.019137 -0.000000 -0.010526 6.03619 0.00000 1.72882 -0.019137 -0.000000 0.010526 12.17264 0.00000 9.13273 0.015303 -0.000000 -0.001357 6.95928 0.00000 0.42142 -0.015303 -0.000000 0.001357 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9266282434 eV energy without entropy= -688.9266282434 energy(sigma->0) = -688.92662824 d Force = 0.8497782E-03[ 0.434E-03, 0.127E-02] d Energy = 0.9844714E-03-0.135E-03 d Force = 0.6929038E+00[ 0.694E+00, 0.692E+00] d Ewald = 0.5790365E-01 0.635E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000984 1 .order -0.000862 -0.001269 -0.000456 (g-gl).g = 0.235E-02 g.g = 0.268E-02 gl.gl = 0.386E-02 g(Force) = 0.266E-02 g(Stress)= 0.252E-04 ortho = 0.469E-04 gamma = 0.60873 trial = 0.46788 opt step = 0.59055 (harmonic = 0.73020) maximal distance =0.00438871 next E = -688.926690 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2972707E-03 (-0.3693484E-02) number of electron 560.0000029 magnetization augmentation part 35.1760039 magnetization free energy = -0.676813643588E+03 energy without entropy= -0.676813643588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7939810E-04 (-0.8979697E-04) number of electron 560.0000029 magnetization augmentation part 35.1752659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 0.9851 free energy = -0.676813722986E+03 energy without entropy= -0.676813722986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.4179026E-05 (-0.1413321E-05) number of electron 560.0000029 magnetization augmentation part 35.1752659 magnetization free energy = -0.676813718807E+03 energy without entropy= -0.676813718807E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6933 2 -35.6933 3 -35.3286 4 -35.3286 5 -35.2542 6 -35.2542 7 -35.2542 8 -35.2542 9 -39.2395 10 -40.1949 11 -39.1538 12 -39.1538 13 -39.0910 14 -39.0910 15 -39.0910 16 -39.0910 17 -95.0884 18 -95.0884 19 -95.0884 20 -95.0884 21 -94.9793 22 -94.9793 23 -94.9793 24 -94.9793 25 -94.1170 26 -94.1170 27 -94.2239 28 -94.2239 29 -93.3698 30 -93.3698 31 -93.3698 32 -93.3698 33 -74.5223 34 -74.5223 35 -74.5223 36 -74.5223 37 -74.5132 38 -74.5132 39 -74.5132 40 -74.5132 41 -74.5998 42 -74.5998 43 -74.5998 44 -74.5998 45 -74.7443 46 -74.7443 47 -74.7443 48 -74.7443 49 -74.7143 50 -74.7143 51 -74.7143 52 -74.7143 53 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----------------------------------------------------------------------------------------------- -.401E-10 -.741E-11 -.133E-09 -.725E-12 0.704E-12 0.469E-12 0.902E-15 0.302E-13 0.355E-14 0.177E-10 -.349E-10 0.326E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42168 0.00000 3.99805 -0.007673 0.000000 -0.009567 5.71038 0.00000 5.55646 0.007673 0.000000 0.009567 3.00410 0.00000 9.03820 -0.002871 0.000000 0.015814 16.12796 0.00000 0.51631 0.002871 0.000000 -0.015814 23.11834 4.94554 8.04786 -0.002166 -0.004257 0.004212 16.02745 4.94554 1.38540 0.002166 -0.004257 -0.004212 6.02058 3.11709 1.44602 0.002166 0.004257 -0.004212 13.11148 3.11709 8.10849 -0.002166 0.004257 0.004212 9.56603 0.00000 4.77726 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.56260 4.03131 4.80757 -0.000000 0.000000 -0.000000 14.56946 4.03131 4.74694 -0.000000 0.000000 -0.000000 19.80875 3.94751 2.28780 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4.89014 2.72222 0.000193 -0.006995 0.012215 13.09590 0.00000 7.82502 0.018249 0.000000 -0.009637 6.03616 0.00000 1.72949 -0.018249 0.000000 0.009637 12.17284 0.00000 9.13244 0.015499 0.000000 0.003162 6.95922 0.00000 0.42207 -0.015499 0.000000 -0.003162 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9267175307 eV energy without entropy= -688.9267175307 energy(sigma->0) = -688.92671753 d Force = 0.8160418E-04[ 0.495E-04, 0.114E-03] d Energy = 0.8928734E-04-0.768E-05 d Force = 0.1819000E+00[ 0.182E+00, 0.182E+00] d Ewald = 0.1544515E-01 0.166E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2750981E-03 (-0.1464341E-01) number of electron 560.0000032 magnetization augmentation part 35.1775672 magnetization free energy = -0.676813998084E+03 energy without entropy= -0.676813998084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2934338E-03 (-0.3391869E-03) number of electron 560.0000032 magnetization augmentation part 35.1760943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 0.9697 free energy = -0.676814291518E+03 energy without entropy= -0.676814291518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1817659E-04 (-0.6128927E-05) number of electron 560.0000032 magnetization augmentation part 35.1755469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 1.0471 1.9639 free energy = -0.676814273341E+03 energy without entropy= -0.676814273341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2177228E-05 (-0.4666932E-05) number of electron 560.0000032 magnetization augmentation part 35.1755469 magnetization free energy = -0.676814271164E+03 energy without entropy= -0.676814271164E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6933 2 -35.6933 3 -35.3272 4 -35.3272 5 -35.2543 6 -35.2543 7 -35.2543 8 -35.2543 9 -39.2420 10 -40.1971 11 -39.1551 12 -39.1551 13 -39.0912 14 -39.0912 15 -39.0912 16 -39.0912 17 -95.0882 18 -95.0882 19 -95.0882 20 -95.0882 21 -94.9802 22 -94.9802 23 -94.9802 24 -94.9802 25 -94.1163 26 -94.1163 27 -94.2230 28 -94.2230 29 -93.3689 30 -93.3688 31 -93.3689 32 -93.3688 33 -74.5224 34 -74.5224 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13.82621 6.05291 3.10162 -0.000202 0.048190 0.000920 22.84746 3.17203 2.66302 -0.000562 0.007660 0.011456 16.29857 3.17203 6.77157 0.000562 0.007660 -0.011456 6.29172 4.89087 6.83189 0.000562 -0.007660 -0.011456 12.84061 4.89087 2.72333 -0.000562 -0.007660 0.011456 13.09621 0.00000 7.82440 0.017347 -0.000000 -0.008352 6.03612 0.00000 1.73082 -0.017347 -0.000000 0.008352 12.17323 0.00000 9.13186 0.016084 -0.000000 0.011706 6.95910 0.00000 0.42336 -0.016084 -0.000000 -0.011706 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9267059797 eV energy without entropy= -688.9267059797 energy(sigma->0) = -688.92670598 d Force =-0.5854244E-04[-0.216E-03, 0.991E-04] d Energy =-0.1155099E-04-0.470E-04 d Force = 0.3641060E+00[ 0.364E+00, 0.364E+00] d Ewald = 0.3124381E-01 0.333E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4298757E-03 (-0.5840034E-02) number of electron 560.0000030 magnetization augmentation part 35.1742445 magnetization free energy = -0.676813843465E+03 energy without entropy= -0.676813843465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1189818E-03 (-0.1372423E-03) number of electron 560.0000030 magnetization augmentation part 35.1752641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 0.9176 free energy = -0.676813962447E+03 energy without entropy= -0.676813962447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.9057505E-05 (-0.2252754E-05) number of electron 560.0000030 magnetization augmentation part 35.1752641 magnetization free energy = -0.676813953390E+03 energy without entropy= -0.676813953390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6929 2 -35.6929 3 -35.3270 4 -35.3270 5 -35.2539 6 -35.2539 7 -35.2539 8 -35.2539 9 -39.2412 10 -40.1964 11 -39.1546 12 -39.1546 13 -39.0909 14 -39.0909 15 -39.0909 16 -39.0909 17 -95.0883 18 -95.0883 19 -95.0883 20 -95.0883 21 -94.9796 22 -94.9796 23 -94.9796 24 -94.9796 25 -94.1163 26 -94.1163 27 -94.2230 28 -94.2230 29 -93.3690 30 -93.3690 31 -93.3690 32 -93.3690 33 -74.5224 34 -74.5224 35 -74.5224 36 -74.5224 37 -74.5128 38 -74.5128 39 -74.5128 40 -74.5128 41 -74.5991 42 -74.5991 43 -74.5991 44 -74.5991 45 -74.7448 46 -74.7448 47 -74.7448 48 -74.7448 49 -74.7145 50 -74.7145 51 -74.7145 52 -74.7145 53 -74.6098 54 -74.6098 55 -74.6098 56 -74.6098 57 -74.6562 58 -74.6562 59 -74.6562 60 -74.6562 61 -74.2805 62 -74.2805 63 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-.412E-12 0.603E-12 -.199E-12 0.382E-13 0.249E-13 0.000E+00 -.412E-10 -.561E-10 0.608E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42172 0.00000 3.99822 -0.007792 0.000000 -0.009475 5.71044 0.00000 5.55655 0.007792 0.000000 0.009475 3.00431 0.00000 9.03855 -0.002268 0.000000 0.016422 16.12785 0.00000 0.51623 0.002268 0.000000 -0.016422 23.11851 4.94556 8.04810 -0.002200 -0.004095 0.004536 16.02736 4.94556 1.38565 0.002200 -0.004095 -0.004536 6.02050 3.11716 1.44616 0.002200 0.004095 -0.004536 13.11165 3.11716 8.10861 -0.002200 0.004095 0.004536 9.56608 0.00000 4.77739 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.56265 4.03136 4.80764 0.000000 0.000000 0.000000 14.56951 4.03136 4.74713 0.000000 0.000000 0.000000 19.80862 3.94748 2.28792 -0.005060 0.013907 0.010894 19.33726 3.94748 7.14583 0.005060 0.013907 -0.010894 9.33040 4.11524 7.20634 0.005060 -0.013907 -0.010894 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-0.025150 8.58829 4.35912 0.70922 -0.012574 0.009972 -0.025150 10.54387 4.35912 8.84555 0.012574 0.009972 0.025150 21.06669 4.20078 3.95070 -0.003530 -0.009291 -0.011685 18.07919 4.20078 5.48305 0.003530 -0.009291 0.011685 8.07233 3.86194 5.54356 0.003530 0.009291 0.011685 11.05983 3.86194 4.01122 -0.003530 0.009291 -0.011685 20.92019 5.01256 6.23659 0.017360 -0.013947 0.000327 18.22569 5.01256 3.19716 -0.017360 -0.013947 -0.000327 8.21883 3.05017 3.25767 -0.017360 0.013947 -0.000327 10.91333 3.05017 6.29710 0.017360 0.013947 0.000327 21.03280 6.60273 4.36651 -0.006633 0.006856 -0.007885 18.11307 6.60273 5.06724 0.006633 0.006856 0.007885 8.10622 1.46000 5.12776 0.006633 -0.006856 0.007885 11.02594 1.46000 4.42702 -0.006633 -0.006856 -0.007885 20.57697 1.33984 9.43057 -0.000732 -0.005017 0.005545 18.56891 1.33984 0.00317 0.000732 -0.005017 -0.005545 8.56205 6.72288 0.06369 0.000732 0.005017 -0.005545 10.57011 6.72288 9.49109 -0.000732 0.005017 0.005545 21.53189 3.07369 1.45656 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6.18630 -0.021201 0.008309 -0.027486 20.51742 5.81037 1.63161 0.003461 -0.004939 -0.014103 18.62846 5.81037 7.80214 -0.003461 -0.004939 0.014103 8.62160 2.25235 7.86265 -0.003461 0.004939 0.014103 10.51056 2.25235 1.69212 0.003461 0.004939 -0.014103 19.78529 2.07920 6.42907 0.028855 -0.004899 -0.008937 19.36059 2.07920 3.00468 -0.028855 -0.004899 0.008937 9.35373 5.98353 3.06519 -0.028855 0.004899 0.008937 9.77843 5.98353 6.48958 0.028855 0.004899 -0.008937 3.66679 2.97684 3.28664 -0.022841 0.025930 -0.010271 15.46536 2.97684 6.26813 0.022841 0.025930 0.010271 25.47222 5.08588 6.20762 0.022841 -0.025930 0.010271 13.67365 5.08588 3.22613 -0.022841 -0.025930 -0.010271 12.16241 0.00000 8.15125 0.013961 0.000000 -0.027544 6.96975 0.00000 1.40353 -0.013961 0.000000 0.027544 1.95918 0.00000 2.59392 0.008233 0.000000 0.006309 17.17298 0.00000 6.96085 -0.008233 0.000000 -0.006309 1.42161 0.00000 4.04038 0.006527 0.000000 0.031786 17.71055 0.00000 5.51440 -0.006527 0.000000 -0.031786 10.85909 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10.62296 1.80384 2.56233 -0.006556 -0.002926 0.003036 20.62823 1.61009 6.26659 -0.016355 0.016609 -0.002172 18.51765 1.61009 3.16716 0.016355 0.016609 0.002172 8.51079 6.45264 3.22767 0.016355 -0.016609 0.002172 10.62137 6.45264 6.32711 -0.016355 -0.016609 -0.002172 19.08195 1.38236 6.47056 -0.017172 -0.013544 -0.008042 20.06393 1.38236 2.96319 0.017172 -0.013544 0.008042 10.05707 6.68036 3.02370 0.017172 0.013544 0.008042 9.07509 6.68036 6.53107 -0.017172 0.013544 -0.008042 3.81958 2.00999 3.16139 -0.002383 -0.036278 0.002979 15.31258 2.00999 6.39339 0.002383 -0.036278 -0.002979 25.31943 6.05274 6.33287 0.002383 0.036278 -0.002979 13.82644 6.05274 3.10088 -0.002383 0.036278 0.002979 22.84769 3.17232 2.66212 -0.000209 0.006985 0.012283 16.29819 3.17232 6.77163 0.000209 0.006985 -0.012283 6.29133 4.89041 6.83214 0.000209 -0.006985 -0.012283 12.84083 4.89041 2.72263 -0.000209 -0.006985 0.012283 13.09601 0.00000 7.82479 0.018234 0.000000 -0.009553 6.03614 0.00000 1.72998 -0.018234 0.000000 0.009553 12.17298 0.00000 9.13223 0.015856 0.000000 0.006116 6.95917 0.00000 0.42255 -0.015856 0.000000 -0.006116 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9267435321 eV energy without entropy= -688.9267435321 energy(sigma->0) = -688.92674353 d Force = 0.6535330E-04[-0.551E-05, 0.136E-03] d Energy = 0.3755237E-04 0.278E-04 d Force =-0.2294936E+00[-0.229E+00,-0.230E+00] d Ewald =-0.1973825E-01-0.210E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1399885E-02 (-0.3467846E-01) number of electron 560.0000034 magnetization augmentation part 35.1794843 magnetization free energy = -0.676815362333E+03 energy without entropy= -0.676815362333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7001074E-03 (-0.8230420E-03) number of electron 560.0000034 magnetization augmentation part 35.1758297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8819 0.8819 free energy = -0.676816062440E+03 energy without entropy= -0.676816062440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4985512E-04 (-0.1320372E-04) number of electron 560.0000034 magnetization augmentation part 35.1746789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 1.0519 1.8920 free energy = -0.676816012585E+03 energy without entropy= -0.676816012585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1094919E-04 (-0.1287471E-04) number of electron 560.0000034 magnetization augmentation part 35.1749823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.1667 0.9985 0.9985 free energy = -0.676816001636E+03 energy without entropy= -0.676816001636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.2903107E-07 (-0.2141567E-05) number of electron 560.0000034 magnetization augmentation part 35.1749823 magnetization free energy = -0.676816001607E+03 energy without entropy= -0.676816001607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6933 2 -35.6933 3 -35.3267 4 -35.3267 5 -35.2561 6 -35.2561 7 -35.2561 8 -35.2561 9 -39.2446 10 -40.1970 11 -39.1553 12 -39.1553 13 -39.0925 14 -39.0925 15 -39.0925 16 -39.0925 17 -95.0895 18 -95.0895 19 -95.0895 20 -95.0895 21 -94.9802 22 -94.9802 23 -94.9802 24 -94.9802 25 -94.1183 26 -94.1183 27 -94.2208 28 -94.2208 29 -93.3699 30 -93.3699 31 -93.3699 32 -93.3699 33 -74.5265 34 -74.5265 35 -74.5265 36 -74.5265 37 -74.5113 38 -74.5113 39 -74.5113 40 -74.5113 41 -74.6016 42 -74.6016 43 -74.6016 44 -74.6016 45 -74.7466 46 -74.7466 47 -74.7466 48 -74.7466 49 -74.7129 50 -74.7129 51 -74.7129 52 -74.7129 53 -74.6062 54 -74.6062 55 -74.6062 56 -74.6062 57 -74.6564 58 -74.6563 59 -74.6564 60 -74.6563 61 -74.2830 62 -74.2830 63 -74.2830 64 -74.2830 65 -75.6110 66 -75.6110 67 -75.0064 68 -75.0064 69 -75.3188 70 -75.3188 71 -75.3188 72 -75.3188 73 -74.8913 74 -74.8913 75 -74.8913 76 -74.8913 77 -75.0084 78 -75.0084 79 -75.0084 80 -75.0084 81 -75.1729 82 -75.1729 83 -75.1729 84 -75.1729 85 -75.1584 86 -75.1584 87 -39.1288 88 -39.1288 89 -38.8874 90 -38.8874 91 -38.0673 92 -38.0673 93 -39.1122 94 -39.1122 95 -38.3813 96 -38.3813 97 -38.3813 98 -38.3813 99 -39.0158 100 -39.0158 101 -39.0158 102 -39.0158 103 -38.2788 104 -38.2788 105 -38.2788 106 -38.2788 107 -38.6016 108 -38.6017 109 -38.6016 110 -38.6017 111 -38.8271 112 -38.8271 113 -38.8271 114 -38.8271 115 -38.4168 116 -38.4169 117 -38.4168 118 -38.4169 119 -38.7621 120 -38.7621 121 -38.7621 122 -38.7621 123 -38.3941 124 -38.3941 125 -38.3941 126 -38.3941 127 -38.7378 128 -38.7378 129 -38.7968 130 -38.7968 E-fermi : -0.3695 XC(G=0): -8.4216 alpha+bet : -7.5490 Fermi energy: -0.3694884899 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4081 2.00000 2 -28.4081 2.00000 3 -28.0591 2.00000 4 -28.0590 2.00000 5 -27.9791 2.00000 6 -27.9791 2.00000 7 -27.9735 2.00000 8 -27.9735 2.00000 9 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1.60971 3.16546 0.009491 0.009058 0.005004 8.51000 6.45367 3.22548 0.009491 -0.009058 0.005004 10.62251 6.45367 6.33058 -0.009491 -0.009058 -0.005004 19.08228 1.38239 6.47077 -0.014617 -0.014120 -0.008674 20.06381 1.38239 2.96526 0.014617 -0.014120 0.008674 10.05702 6.68099 3.02528 0.014617 0.014120 0.008674 9.07549 6.68099 6.53078 -0.014617 0.014120 -0.008674 3.81902 2.00953 3.16280 -0.004334 -0.028381 0.002114 15.31348 2.00953 6.39326 0.004334 -0.028381 -0.002114 25.32027 6.05385 6.33324 0.004334 0.028381 -0.002114 13.82581 6.05385 3.10278 -0.004334 0.028381 0.002114 22.84704 3.17182 2.66455 -0.018215 0.011094 0.000039 16.29904 3.17182 6.77147 0.018215 0.011094 -0.000039 6.29226 4.89156 6.83149 0.018215 -0.011094 -0.000039 12.84025 4.89156 2.72457 -0.018215 -0.011094 0.000039 13.09671 0.00000 7.82388 0.017962 0.000000 -0.009007 6.03580 0.00000 1.73218 -0.017962 0.000000 0.009007 12.17377 0.00000 9.13161 0.015219 0.000000 -0.001810 6.95873 0.00000 0.42445 -0.015219 0.000000 0.001810 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9274773731 eV energy without entropy= -688.9274773731 energy(sigma->0) = -688.92747737 d Force = 0.7076104E-03[ 0.522E-03, 0.893E-03] d Energy = 0.7338410E-03-0.262E-04 d Force = 0.1124959E+01[ 0.113E+01, 0.112E+01] d Ewald = 0.2913008E+00 0.834E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000734 1 .order -0.000733 -0.000923 -0.000543 (g-gl).g = 0.345E-02 g.g = 0.309E-02 gl.gl = 0.268E-02 g(Force) = 0.305E-02 g(Stress)= 0.371E-04 ortho = 0.881E-04 gamma = 1.28714 trial = 0.28837 opt step = 0.69962 (harmonic = 0.69962) maximal distance =0.00661887 next E = -688.927864 (d E = -0.00112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1011633E-02 (-0.7002247E-01) number of electron 560.0000038 magnetization augmentation part 35.1807526 magnetization free energy = -0.676817013269E+03 energy without entropy= -0.676817013269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1385248E-02 (-0.1636741E-02) number of electron 560.0000038 magnetization augmentation part 35.1757004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 0.9046 free energy = -0.676818398517E+03 energy without entropy= -0.676818398517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9372984E-04 (-0.2701267E-04) number of electron 560.0000038 magnetization augmentation part 35.1740767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 1.0470 1.9254 free energy = -0.676818304787E+03 energy without entropy= -0.676818304787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1550867E-04 (-0.2511085E-04) number of electron 560.0000038 magnetization augmentation part 35.1745432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 2.2061 1.0027 1.0027 free energy = -0.676818289278E+03 energy without entropy= -0.676818289278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5483016E-06 (-0.4319139E-05) number of electron 560.0000038 magnetization augmentation part 35.1745432 magnetization free energy = -0.676818289826E+03 energy without entropy= -0.676818289826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6936 2 -35.6936 3 -35.3253 4 -35.3253 5 -35.2592 6 -35.2592 7 -35.2592 8 -35.2592 9 -39.2504 10 -40.1982 11 -39.1564 12 -39.1564 13 -39.0946 14 -39.0946 15 -39.0946 16 -39.0946 17 -95.0912 18 -95.0912 19 -95.0912 20 -95.0912 21 -94.9810 22 -94.9810 23 -94.9810 24 -94.9810 25 -94.1208 26 -94.1208 27 -94.2170 28 -94.2170 29 -93.3709 30 -93.3709 31 -93.3709 32 -93.3709 33 -74.5324 34 -74.5324 35 -74.5324 36 -74.5324 37 -74.5091 38 -74.5091 39 -74.5091 40 -74.5091 41 -74.6053 42 -74.6053 43 -74.6053 44 -74.6053 45 -74.7495 46 -74.7495 47 -74.7495 48 -74.7495 49 -74.7105 50 -74.7105 51 -74.7105 52 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XC(G=0): -8.4210 alpha+bet : -7.5478 Fermi energy: -0.3709414153 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4084 2.00000 2 -28.4084 2.00000 3 -28.0578 2.00000 4 -28.0577 2.00000 5 -27.9823 2.00000 6 -27.9822 2.00000 7 -27.9766 2.00000 8 -27.9766 2.00000 9 -23.4756 2.00000 10 -23.4680 2.00000 11 -23.4144 2.00000 12 -23.4127 2.00000 13 -23.3770 2.00000 14 -23.3668 2.00000 15 -23.3249 2.00000 16 -23.3171 2.00000 17 -20.3488 2.00000 18 -20.3348 2.00000 19 -20.0506 2.00000 20 -20.0340 2.00000 21 -20.0182 2.00000 22 -20.0163 2.00000 23 -19.9337 2.00000 24 -19.9307 2.00000 25 -19.8497 2.00000 26 -19.8449 2.00000 27 -19.8027 2.00000 28 -19.7969 2.00000 29 -19.7315 2.00000 30 -19.7201 2.00000 31 -19.7000 2.00000 32 -19.6976 2.00000 33 -19.6579 2.00000 34 -19.6522 2.00000 35 -19.6003 2.00000 36 -19.5908 2.00000 37 -19.4594 2.00000 38 -19.4467 2.00000 39 -19.3205 2.00000 40 -19.2997 2.00000 41 -19.2964 2.00000 42 -19.2600 2.00000 43 -19.2544 2.00000 44 -19.2531 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6.9053 0.00000 296 6.9167 0.00000 297 7.0190 0.00000 298 7.0978 0.00000 299 7.1414 0.00000 300 7.2335 0.00000 301 7.3077 0.00000 302 7.3536 0.00000 303 7.3675 0.00000 304 7.4194 0.00000 305 7.4378 0.00000 306 7.4605 0.00000 307 7.4745 0.00000 308 7.5526 0.00000 309 7.5658 0.00000 310 7.6190 0.00000 311 7.6292 0.00000 312 7.7041 0.00000 313 7.8127 0.00000 314 7.8235 0.00000 315 7.8270 0.00000 316 7.8457 0.00000 317 7.9031 0.00000 318 7.9305 0.00000 319 7.9323 0.00000 320 7.9442 0.00000 321 7.9878 0.00000 322 7.9973 0.00000 323 8.0598 0.00000 324 8.0663 0.00000 325 8.1150 0.00000 326 8.1519 0.00000 327 8.1535 0.00000 328 8.1783 0.00000 329 8.2164 0.00000 330 8.2888 0.00000 331 8.2950 0.00000 332 8.3082 0.00000 333 8.3639 0.00000 334 8.4222 0.00000 335 8.4291 0.00000 336 8.4545 0.00000 337 8.4748 0.00000 338 8.5171 0.00000 339 8.5219 0.00000 340 8.5513 0.00000 341 8.5533 0.00000 342 8.5728 0.00000 343 8.6095 0.00000 344 8.6271 0.00000 345 8.6464 0.00000 346 8.7117 0.00000 347 8.7232 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1272148E-02 (-0.4873620E-01) number of electron 560.0000041 magnetization augmentation part 35.1760743 magnetization free energy = -0.676819561426E+03 energy without entropy= -0.676819561426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1021054E-02 (-0.1171481E-02) number of electron 560.0000041 magnetization augmentation part 35.1724192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8889 0.8889 free energy = -0.676820582480E+03 energy without entropy= -0.676820582480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5924867E-04 (-0.2114417E-04) number of electron 560.0000041 magnetization augmentation part 35.1720129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 1.0653 1.7218 free energy = -0.676820523232E+03 energy without entropy= -0.676820523232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6207665E-05 (-0.1763729E-04) number of electron 560.0000041 magnetization augmentation part 35.1724118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.0951 1.0024 1.0024 free energy = -0.676820517024E+03 energy without entropy= -0.676820517024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.9556243E-07 (-0.2636844E-05) number of electron 560.0000041 magnetization augmentation part 35.1724118 magnetization free energy = -0.676820516928E+03 energy without entropy= -0.676820516928E+03 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-.243E-12 0.786E-13 -.256E-12 0.799E-14 -.888E-14 0.178E-13 -.822E-11 0.492E-12 -.341E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42123 0.00000 4.00022 -0.006971 0.000000 -0.010756 5.71165 0.00000 5.55882 0.006971 0.000000 0.010756 3.00715 0.00000 9.04500 -0.000286 0.000000 0.013309 16.12573 0.00000 0.51404 0.000286 0.000000 -0.013309 23.12000 4.94628 8.05228 -0.000915 -0.001085 0.006444 16.02562 4.94628 1.38914 0.000915 -0.001085 -0.006444 6.01925 3.11892 1.44795 0.000915 0.001085 -0.006444 13.11363 3.11892 8.11109 -0.000915 0.001085 0.006444 9.56644 0.00000 4.77952 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.56325 4.03260 4.80892 -0.000000 0.000000 -0.000000 14.56962 4.03260 4.75012 0.000000 0.000000 -0.000000 19.80573 3.94832 2.29076 0.009279 -0.005588 0.015668 19.33989 3.94832 7.15066 -0.009279 -0.005588 -0.015668 9.33352 4.11688 7.20947 -0.009279 0.005588 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-0.014003 -0.000000 0.006945 12.17569 0.00000 9.12950 0.014054 0.000000 -0.016893 6.95719 0.00000 0.42954 -0.014054 -0.000000 0.016893 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9287923616 eV energy without entropy= -688.9287923616 energy(sigma->0) = -688.92879236 d Force = 0.8962175E-03[ 0.591E-03, 0.120E-02] d Energy = 0.9004082E-03-0.419E-05 d Force = 0.8204513E+00[ 0.822E+00, 0.819E+00] d Ewald = 0.4834334E-02 0.816E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000900 1 .order -0.000894 -0.001210 -0.000578 (g-gl).g = 0.314E-02 g.g = 0.350E-02 gl.gl = 0.309E-02 g(Force) = 0.347E-02 g(Stress)= 0.343E-04 ortho = 0.107E-03 gamma = 1.01642 trial = 0.33534 opt step = 0.64159 (harmonic = 0.64159) maximal distance =0.00590408 next E = -688.929050 (d E = -0.00116) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6775757E-03 (-0.4060978E-01) number of electron 560.0000044 magnetization augmentation part 35.1736796 magnetization free energy = -0.676821194600E+03 energy without entropy= -0.676821194600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8494817E-03 (-0.9735800E-03) number of electron 560.0000044 magnetization augmentation part 35.1703059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 0.8904 free energy = -0.676822044081E+03 energy without entropy= -0.676822044081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4929853E-04 (-0.1738753E-04) number of electron 560.0000044 magnetization augmentation part 35.1699206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 1.0617 1.7403 free energy = -0.676821994783E+03 energy without entropy= -0.676821994783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5155074E-05 (-0.1476138E-04) number of electron 560.0000044 magnetization augmentation part 35.1702838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.1085 1.0017 1.0017 free energy = -0.676821989628E+03 energy without entropy= -0.676821989628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.2236775E-06 (-0.2211100E-05) number of electron 560.0000044 magnetization augmentation part 35.1702838 magnetization free energy = -0.676821989404E+03 energy without entropy= -0.676821989404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6909 2 -35.6909 3 -35.3245 4 -35.3245 5 -35.2606 6 -35.2606 7 -35.2606 8 -35.2606 9 -39.2471 10 -40.2067 11 -39.1551 12 -39.1551 13 -39.0989 14 -39.0989 15 -39.0989 16 -39.0989 17 -95.0907 18 -95.0907 19 -95.0907 20 -95.0907 21 -94.9815 22 -94.9815 23 -94.9815 24 -94.9815 25 -94.1274 26 -94.1274 27 -94.2177 28 -94.2177 29 -93.3725 30 -93.3725 31 -93.3725 32 -93.3725 33 -74.5309 34 -74.5309 35 -74.5309 36 -74.5309 37 -74.5178 38 -74.5178 39 -74.5178 40 -74.5178 41 -74.6062 42 -74.6062 43 -74.6062 44 -74.6062 45 -74.7401 46 -74.7401 47 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-.119E+00 -.169E-20 0.813E+01 0.742E-04 0.245E-07 -.245E-04 ----------------------------------------------------------------------------------------------- -.523E-10 -.235E-09 0.170E-09 -.171E-12 -.706E-13 0.568E-13 -.799E-14 0.133E-13 0.249E-13 -.633E-11 0.184E-10 -.170E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42081 0.00000 4.00058 -0.007805 0.000000 -0.010753 5.71196 0.00000 5.55950 0.007805 0.000000 0.010753 3.00789 0.00000 9.04693 0.001131 0.000000 0.012497 16.12488 0.00000 0.51316 -0.001131 0.000000 -0.012497 23.12006 4.94652 8.05336 -0.000885 -0.000271 0.006951 16.02486 4.94652 1.39003 0.000885 -0.000271 -0.006951 6.01878 3.11949 1.44838 0.000885 0.000271 -0.006951 13.11398 3.11949 8.11171 -0.000885 0.000271 0.006951 9.56638 0.00000 4.78004 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.56334 4.03301 4.80922 -0.000000 0.000000 -0.000000 14.56942 4.03301 4.75087 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4.89543 6.82923 -0.007052 -0.004676 -0.008824 12.83611 4.89543 2.73085 0.007052 -0.004676 0.008824 13.09910 0.00000 7.81971 0.010345 0.000000 -0.005357 6.03367 0.00000 1.74038 -0.010345 0.000000 0.005357 12.17642 0.00000 9.12836 0.013703 0.000000 -0.020396 6.95635 0.00000 0.43173 -0.013703 0.000000 0.020396 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9290533006 eV energy without entropy= -688.9290533006 energy(sigma->0) = -688.92905330 d Force = 0.2830913E-03[ 0.265E-04, 0.540E-03] d Energy = 0.2609389E-03 0.222E-04 d Force = 0.7525494E+00[ 0.754E+00, 0.751E+00] d Ewald = 0.7791374E-02 0.745E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8328729E-03 (-0.7281889E-01) number of electron 560.0000046 magnetization augmentation part 35.1697957 magnetization free energy = -0.676821156755E+03 energy without entropy= -0.676821156755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1474626E-02 (-0.1723972E-02) number of electron 560.0000046 magnetization augmentation part 35.1721084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 0.9331 free energy = -0.676822631381E+03 energy without entropy= -0.676822631381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9978731E-04 (-0.3372855E-04) number of electron 560.0000046 magnetization augmentation part 35.1728948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 1.0192 1.9122 free energy = -0.676822531593E+03 energy without entropy= -0.676822531593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1299712E-04 (-0.2801492E-04) number of electron 560.0000046 magnetization augmentation part 35.1729879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.1900 0.9741 0.9741 free energy = -0.676822518596E+03 energy without entropy= -0.676822518596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6515547E-06 (-0.4385883E-05) number of electron 560.0000046 magnetization augmentation part 35.1729879 magnetization free energy = -0.676822519248E+03 energy without entropy= -0.676822519248E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6903 2 -35.6903 3 -35.3226 4 -35.3226 5 -35.2594 6 -35.2594 7 -35.2594 8 -35.2594 9 -39.2514 10 -40.2076 11 -39.1554 12 -39.1554 13 -39.0965 14 -39.0965 15 -39.0965 16 -39.0965 17 -95.0896 18 -95.0896 19 -95.0896 20 -95.0896 21 -94.9793 22 -94.9793 23 -94.9793 24 -94.9793 25 -94.1292 26 -94.1292 27 -94.2176 28 -94.2176 29 -93.3713 30 -93.3713 31 -93.3713 32 -93.3713 33 -74.5250 34 -74.5250 35 -74.5250 36 -74.5250 37 -74.5129 38 -74.5129 39 -74.5129 40 -74.5129 41 -74.6042 42 -74.6042 43 -74.6042 44 -74.6042 45 -74.7439 46 -74.7439 47 -74.7439 48 -74.7439 49 -74.7139 50 -74.7139 51 -74.7139 52 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----------------------------------------------------------------------------------------------- -.129E-09 -.204E-09 -.357E-11 0.874E-12 -.203E-12 0.298E-12 0.355E-14 0.355E-14 0.355E-14 0.217E-10 0.789E-11 0.303E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41873 0.00000 4.00001 -0.006396 -0.000000 -0.011416 5.71174 0.00000 5.55986 0.006396 -0.000000 0.011416 3.00821 0.00000 9.04863 0.002828 -0.000000 0.010908 16.12226 0.00000 0.51124 -0.002828 -0.000000 -0.010908 23.11762 4.94668 8.05330 -0.001252 0.000777 0.007895 16.02239 4.94668 1.39029 0.001252 0.000777 -0.007895 6.01761 3.12011 1.44843 0.001252 -0.000777 -0.007895 13.11285 3.12011 8.11144 -0.001252 -0.000777 0.007895 9.56523 0.00000 4.77993 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.56285 4.03339 4.80900 0.000000 -0.000000 -0.000000 14.56762 4.03339 4.75087 0.000000 -0.000000 -0.000000 19.80155 3.94865 2.29211 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0.000138 -0.014570 12.83301 4.89650 2.73238 0.019921 0.000138 0.014570 13.09858 0.00000 7.81682 0.013066 -0.000000 -0.004972 6.03189 0.00000 1.74305 -0.013066 -0.000000 0.004972 12.17608 0.00000 9.12539 0.014114 -0.000000 -0.000006 6.95439 0.00000 0.43448 -0.014114 -0.000000 0.000006 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9298607048 eV energy without entropy= -688.9298607048 energy(sigma->0) = -688.92986070 d Force = 0.7450675E-03[ 0.369E-03, 0.112E-02] d Energy = 0.8074042E-03-0.623E-04 d Force =-0.2868751E+00[-0.284E+00,-0.290E+00] d Ewald = 0.1129716E+00-0.400E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000807 1 .order -0.000827 -0.001216 -0.000438 (g-gl).g = 0.327E-02 g.g = 0.308E-02 gl.gl = 0.350E-02 g(Force) = 0.275E-02 g(Stress)= 0.335E-03 ortho =-0.158E-04 gamma = 0.93564 trial = 0.39659 opt step = 0.62003 (harmonic = 0.62003) maximal distance =0.00500132 next E = -688.930004 (d E = -0.00095) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4849612E-03 (-0.2312546E-01) number of electron 560.0000048 magnetization augmentation part 35.1723305 magnetization free energy = -0.676822033635E+03 energy without entropy= -0.676822033635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4760019E-03 (-0.5525484E-03) number of electron 560.0000048 magnetization augmentation part 35.1735316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 0.9424 free energy = -0.676822509637E+03 energy without entropy= -0.676822509637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3066834E-04 (-0.1055412E-04) number of electron 560.0000048 magnetization augmentation part 35.1739446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 1.0112 1.9544 free energy = -0.676822478969E+03 energy without entropy= -0.676822478969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2619970E-05 (-0.9012230E-05) number of electron 560.0000048 magnetization augmentation part 35.1739446 magnetization free energy = -0.676822476349E+03 energy without entropy= -0.676822476349E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6901 2 -35.6901 3 -35.3213 4 -35.3213 5 -35.2584 6 -35.2584 7 -35.2584 8 -35.2584 9 -39.2545 10 -40.2078 11 -39.1559 12 -39.1559 13 -39.0951 14 -39.0951 15 -39.0951 16 -39.0951 17 -95.0890 18 -95.0890 19 -95.0890 20 -95.0890 21 -94.9778 22 -94.9778 23 -94.9778 24 -94.9778 25 -94.1301 26 -94.1301 27 -94.2174 28 -94.2174 29 -93.3706 30 -93.3706 31 -93.3706 32 -93.3706 33 -74.5232 34 -74.5232 35 -74.5232 36 -74.5232 37 -74.5101 38 -74.5101 39 -74.5101 40 -74.5101 41 -74.6030 42 -74.6030 43 -74.6030 44 -74.6030 45 -74.7461 46 -74.7461 47 -74.7461 48 -74.7461 49 -74.7130 50 -74.7130 51 -74.7130 52 -74.7130 53 -74.6023 54 -74.6023 55 -74.6023 56 -74.6023 57 -74.6561 58 -74.6561 59 -74.6561 60 -74.6561 61 -74.2851 62 -74.2851 63 -74.2851 64 -74.2851 65 -75.6064 66 -75.6064 67 -75.0174 68 -75.0174 69 -75.3192 70 -75.3192 71 -75.3192 72 -75.3192 73 -74.8960 74 -74.8960 75 -74.8960 76 -74.8960 77 -75.0019 78 -75.0019 79 -75.0019 80 -75.0019 81 -75.1691 82 -75.1691 83 -75.1691 84 -75.1691 85 -75.1675 86 -75.1675 87 -39.1116 88 -39.1116 89 -38.8718 90 -38.8718 91 -38.0707 92 -38.0707 93 -39.1241 94 -39.1241 95 -38.3746 96 -38.3746 97 -38.3746 98 -38.3746 99 -39.0160 100 -39.0160 101 -39.0160 102 -39.0160 103 -38.2759 104 -38.2760 105 -38.2759 106 -38.2760 107 -38.6100 108 -38.6100 109 -38.6100 110 -38.6100 111 -38.8155 112 -38.8155 113 -38.8155 114 -38.8155 115 -38.4038 116 -38.4039 117 -38.4038 118 -38.4039 119 -38.7538 120 -38.7538 121 -38.7538 122 -38.7538 123 -38.3784 124 -38.3783 125 -38.3784 126 -38.3783 127 -38.7422 128 -38.7422 129 -38.8113 130 -38.8113 E-fermi : -0.3711 XC(G=0): -8.4210 alpha+bet : -7.5476 Fermi energy: -0.3710560865 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4047 2.00000 2 -28.4046 2.00000 3 -28.0541 2.00000 4 -28.0540 2.00000 5 -27.9814 2.00000 6 -27.9814 2.00000 7 -27.9758 2.00000 8 -27.9757 2.00000 9 -23.4803 2.00000 10 -23.4728 2.00000 11 -23.4190 2.00000 12 -23.4173 2.00000 13 -23.3823 2.00000 14 -23.3720 2.00000 15 -23.3306 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1.38216 6.46802 0.002876 0.000306 -0.010115 20.05812 1.38216 2.97569 -0.002876 0.000306 0.010115 10.05408 6.68506 3.03371 -0.002876 -0.000306 0.010115 9.07509 6.68506 6.52604 0.002876 -0.000306 -0.010115 3.81386 2.00642 3.17007 -0.009258 0.000003 -0.001316 15.31531 2.00642 6.38968 0.009258 0.000003 0.001316 25.31934 6.06079 6.33166 0.009258 -0.000003 0.001316 13.81790 6.06079 3.11206 -0.009258 -0.000003 -0.001316 22.83530 3.17012 2.67522 0.027101 -0.002722 0.017605 16.30194 3.17012 6.76850 -0.027101 -0.002722 -0.017605 6.29791 4.89710 6.82651 -0.027101 0.002722 -0.017605 12.83126 4.89710 2.73323 0.027101 0.002722 0.017605 13.09829 0.00000 7.81519 0.014575 0.000000 -0.004662 6.03088 0.00000 1.74455 -0.014575 0.000000 0.004662 12.17589 0.00000 9.12372 0.014354 0.000000 0.011774 6.95328 0.00000 0.43603 -0.014354 0.000000 -0.011774 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9299750029 eV energy without entropy= -688.9299750029 energy(sigma->0) = -688.92997500 d Force = 0.3954183E-04[-0.129E-03, 0.208E-03] d Energy = 0.1142981E-03-0.748E-04 d Force =-0.1588613E+00[-0.158E+00,-0.160E+00] d Ewald = 0.6643730E-01-0.225E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2091319E-02 (-0.7813186E-01) number of electron 560.0000049 magnetization augmentation part 35.1710039 magnetization free energy = -0.676820387649E+03 energy without entropy= -0.676820387649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1461539E-02 (-0.1874074E-02) number of electron 560.0000049 magnetization augmentation part 35.1776026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 0.8954 free energy = -0.676821849188E+03 energy without entropy= -0.676821849188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1151000E-03 (-0.3769662E-04) number of electron 560.0000049 magnetization augmentation part 35.1778905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 1.0490 1.6795 free energy = -0.676821734088E+03 energy without entropy= -0.676821734088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2059009E-04 (-0.2874421E-04) number of electron 560.0000049 magnetization augmentation part 35.1770723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.1146 0.9566 0.9566 free energy = -0.676821713498E+03 energy without entropy= -0.676821713498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3549416E-05 (-0.4297554E-05) number of electron 560.0000049 magnetization augmentation part 35.1770723 magnetization free energy = -0.676821717047E+03 energy without entropy= -0.676821717047E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6868 2 -35.6868 3 -35.3174 4 -35.3174 5 -35.2562 6 -35.2562 7 -35.2562 8 -35.2562 9 -39.2540 10 -40.2057 11 -39.1530 12 -39.1530 13 -39.0940 14 -39.0940 15 -39.0940 16 -39.0940 17 -95.0895 18 -95.0895 19 -95.0895 20 -95.0895 21 -94.9772 22 -94.9772 23 -94.9772 24 -94.9772 25 -94.1297 26 -94.1297 27 -94.2119 28 -94.2119 29 -93.3684 30 -93.3684 31 -93.3684 32 -93.3684 33 -74.5212 34 -74.5212 35 -74.5212 36 -74.5212 37 -74.5137 38 -74.5137 39 -74.5137 40 -74.5137 41 -74.6061 42 -74.6061 43 -74.6061 44 -74.6061 45 -74.7469 46 -74.7469 47 -74.7469 48 -74.7469 49 -74.7128 50 -74.7129 51 -74.7128 52 -74.7129 53 -74.5998 54 -74.5998 55 -74.5998 56 -74.5998 57 -74.6484 58 -74.6484 59 -74.6484 60 -74.6484 61 -74.2845 62 -74.2845 63 -74.2845 64 -74.2845 65 -75.6049 66 -75.6049 67 -75.0199 68 -75.0199 69 -75.3193 70 -75.3193 71 -75.3193 72 -75.3193 73 -74.8969 74 -74.8969 75 -74.8969 76 -74.8969 77 -75.0038 78 -75.0038 79 -75.0038 80 -75.0038 81 -75.1676 82 -75.1676 83 -75.1676 84 -75.1676 85 -75.1685 86 -75.1685 87 -39.1172 88 -39.1172 89 -38.8813 90 -38.8813 91 -38.0699 92 -38.0699 93 -39.1321 94 -39.1321 95 -38.3760 96 -38.3760 97 -38.3760 98 -38.3760 99 -39.0216 100 -39.0216 101 -39.0216 102 -39.0216 103 -38.2782 104 -38.2783 105 -38.2782 106 -38.2783 107 -38.6150 108 -38.6150 109 -38.6150 110 -38.6150 111 -38.8249 112 -38.8249 113 -38.8249 114 -38.8249 115 -38.4064 116 -38.4065 117 -38.4064 118 -38.4065 119 -38.7537 120 -38.7537 121 -38.7537 122 -38.7537 123 -38.3891 124 -38.3890 125 -38.3891 126 -38.3890 127 -38.7432 128 -38.7432 129 -38.8101 130 -38.8101 E-fermi : -0.3708 XC(G=0): -8.4218 alpha+bet : -7.5491 Fermi energy: -0.3707879759 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4013 2.00000 2 -28.4013 2.00000 3 -28.0503 2.00000 4 -28.0502 2.00000 5 -27.9792 2.00000 6 -27.9792 2.00000 7 -27.9735 2.00000 8 -27.9735 2.00000 9 -23.4805 2.00000 10 -23.4730 2.00000 11 -23.4188 2.00000 12 -23.4171 2.00000 13 -23.3793 2.00000 14 -23.3690 2.00000 15 -23.3277 2.00000 16 -23.3199 2.00000 17 -20.3408 2.00000 18 -20.3265 2.00000 19 -20.0577 2.00000 20 -20.0418 2.00000 21 -20.0152 2.00000 22 -20.0129 2.00000 23 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5.35351 9.41984 0.004874 -0.007537 -0.003824 4.20038 0.00000 2.63219 -0.008274 0.000000 0.011526 14.92527 0.00000 6.92626 0.008274 0.000000 -0.011526 2.19863 0.00000 5.99376 0.001550 0.000000 -0.002076 16.92702 0.00000 3.56470 -0.001550 0.000000 0.002076 23.51758 6.27877 1.16137 0.002447 -0.004170 -0.008488 15.61256 6.27877 8.28086 -0.002447 -0.004170 0.008488 5.61031 1.78922 8.33897 -0.002447 0.004170 0.008488 13.51534 1.78922 1.21948 0.002447 0.004170 -0.008488 20.54802 3.70251 8.79149 -0.006308 0.011094 -0.018652 18.58212 3.70251 0.65075 0.006308 0.011094 0.018652 8.57988 4.36548 0.70886 0.006308 -0.011094 0.018652 10.54577 4.36548 8.84960 -0.006308 -0.011094 -0.018652 21.05418 4.20247 3.95508 -0.013719 0.004753 -0.006500 18.07596 4.20247 5.48716 0.013719 0.004753 0.006500 8.07371 3.86552 5.54527 0.013719 -0.004753 0.006500 11.05194 3.86552 4.01319 -0.013719 -0.004753 -0.006500 20.91743 5.01034 6.24336 -0.012687 -0.003652 0.001324 18.21271 5.01034 3.19888 0.012687 -0.003652 -0.001324 8.21047 3.05765 3.25699 0.012687 0.003652 -0.001324 10.91518 3.05765 6.30147 -0.012687 0.003652 0.001324 21.01924 6.60424 4.37366 -0.013830 0.012730 -0.001217 18.11090 6.60424 5.06857 0.013830 0.012730 0.001217 8.10866 1.46375 5.12668 0.013830 -0.012730 0.001217 11.01700 1.46375 4.43177 -0.013830 -0.012730 -0.001217 20.57340 1.33867 9.43469 0.004819 -0.000139 0.004637 18.55674 1.33867 0.00755 -0.004819 -0.000139 -0.004637 8.55449 6.72931 0.06566 -0.004819 0.000139 -0.004637 10.57116 6.72931 9.49280 0.004819 0.000139 0.004637 21.52154 3.07142 1.46271 -0.001139 0.000675 0.013984 17.60860 3.07142 7.97952 0.001139 0.000675 -0.013984 7.60635 4.99657 8.03763 0.001139 -0.000675 -0.013984 11.51930 4.99657 1.52082 -0.001139 -0.000675 0.013984 22.95814 5.33357 4.98054 0.015441 -0.000270 -0.007481 16.17200 5.33357 4.46170 -0.015441 -0.000270 0.007481 6.16976 2.73442 4.51981 -0.015441 0.000270 0.007481 12.95590 2.73442 5.03864 0.015441 0.000270 -0.007481 3.43239 2.68345 0.12319 0.009499 -0.009329 0.004916 15.69326 2.68345 9.43526 -0.009499 -0.009329 -0.004916 25.69551 5.38454 9.37715 -0.009499 0.009329 -0.004916 13.43463 5.38454 0.06509 0.009499 0.009329 0.004916 1.10998 0.00000 3.11182 -0.011847 0.000000 -0.012857 18.01567 0.00000 6.44663 0.011847 0.000000 0.012857 9.95520 0.00000 6.78299 0.010212 0.000000 -0.026217 9.17045 0.00000 2.77546 -0.010212 0.000000 0.026217 3.75087 2.76141 6.25192 -0.015616 0.016314 -0.005263 15.37479 2.76141 3.30653 0.015616 0.016314 0.005263 25.37703 5.30658 3.24843 0.015616 -0.016314 0.005263 13.75311 5.30658 6.19381 -0.015616 -0.016314 -0.005263 20.50259 5.80843 1.62990 -0.007121 -0.003552 -0.008218 18.62755 5.80843 7.81234 0.007121 -0.003552 0.008218 8.62531 2.25956 7.87045 0.007121 0.003552 0.008218 10.50034 2.25956 1.68801 -0.007121 0.003552 -0.008218 19.78154 2.07801 6.43168 0.003191 0.009243 0.003017 19.34860 2.07801 3.01056 -0.003191 0.009243 -0.003017 9.34636 5.98998 3.06867 -0.003191 -0.009243 -0.003017 9.77930 5.98998 6.48979 0.003191 -0.009243 0.003017 3.66010 2.97397 3.29269 0.010321 0.004524 0.016998 15.46556 2.97397 6.26576 -0.010321 0.004524 -0.016998 25.46780 5.09402 6.20765 -0.010321 -0.004524 -0.016998 13.66234 5.09402 3.23458 0.010321 -0.004524 0.016998 12.16390 0.00000 8.13910 0.001887 0.000000 -0.006958 6.96175 0.00000 1.41935 -0.001887 0.000000 0.006958 1.96160 0.00000 2.61390 0.001362 0.000000 0.001922 17.16405 0.00000 6.94455 -0.001362 0.000000 -0.001922 1.41955 0.00000 4.05834 0.002664 0.000000 0.026860 17.70611 0.00000 5.50011 -0.002664 0.000000 -0.026860 10.85510 0.00000 7.22616 0.001537 0.000000 0.008563 8.27055 0.00000 2.33230 -0.001537 0.000000 -0.008563 9.33557 0.00000 7.53210 0.010424 0.000000 0.013028 9.79008 0.00000 2.02635 -0.010424 0.000000 -0.013028 4.36843 2.43547 6.97839 0.001560 -0.005494 -0.007689 14.75722 2.43547 2.58007 -0.001560 -0.005494 0.007689 24.75947 5.63252 2.52196 -0.001560 0.005494 0.007689 14.37067 5.63252 6.92028 0.001560 0.005494 -0.007689 3.14823 2.01248 6.04432 0.001559 -0.004162 0.002047 15.97742 2.01248 3.51413 -0.001559 -0.004162 -0.002047 25.97967 6.05551 3.45602 -0.001559 0.004162 -0.002047 13.15047 6.05551 5.98621 0.001559 0.004162 0.002047 21.42487 5.78986 1.26954 -0.002972 0.001324 0.002266 17.70527 5.78986 8.17270 0.002972 0.001324 -0.002266 7.70302 2.27813 8.23081 0.002972 -0.001324 -0.002266 11.42263 2.27813 1.32764 -0.002972 -0.001324 0.002266 20.60531 6.26253 2.49793 -0.000257 0.004543 0.004860 18.52483 6.26253 6.94431 0.000257 0.004543 -0.004860 8.52259 1.80546 7.00242 0.000257 -0.004543 -0.004860 10.60306 1.80546 2.55604 -0.000257 -0.004543 0.004860 20.62693 1.60682 6.29153 -0.006082 -0.000374 -0.010626 18.50321 1.60682 3.15071 0.006082 -0.000374 0.010626 8.50096 6.46117 3.20882 0.006082 0.000374 0.010626 10.62469 6.46117 6.34964 -0.006082 0.000374 -0.010626 19.07611 1.38222 6.46523 -0.002773 -0.002081 -0.008988 20.05403 1.38222 2.97701 0.002773 -0.002081 0.008988 10.05179 6.68577 3.03512 0.002773 0.002081 0.008988 9.07387 6.68577 6.52334 -0.002773 0.002081 -0.008988 3.81171 2.00583 3.17117 -0.010037 -0.002791 -0.004219 15.31394 2.00583 6.38728 0.010037 -0.002791 0.004219 25.31619 6.06216 6.32917 0.010037 0.002791 0.004219 13.81395 6.06216 3.11306 -0.010037 0.002791 -0.004219 22.83029 3.16977 2.67648 -0.007488 0.003274 -0.005235 16.29985 3.16977 6.76576 0.007488 0.003274 0.005235 6.29760 4.89822 6.82387 0.007488 -0.003274 0.005235 12.82805 4.89822 2.73458 -0.007488 -0.003274 -0.005235 13.09719 0.00000 7.81143 0.020804 0.000000 -0.007781 6.02846 0.00000 1.74703 -0.020804 0.000000 0.007781 12.17498 0.00000 9.12018 0.013596 0.000000 0.003180 6.95067 0.00000 0.43827 -0.013596 0.000000 -0.003180 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9306921699 eV energy without entropy= -688.9306921699 energy(sigma->0) = -688.93069217 d Force = 0.6139680E-03[ 0.251E-03, 0.977E-03] d Energy = 0.7171670E-03-0.103E-03 d Force = 0.1245686E+01[ 0.125E+01, 0.124E+01] d Ewald = 0.2242818E+01-0.997E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000717 1 .order -0.000660 -0.001072 -0.000248 (g-gl).g = 0.274E-02 g.g = 0.282E-02 gl.gl = 0.308E-02 g(Force) = 0.273E-02 g(Stress)= 0.971E-04 ortho =-0.444E-03 gamma = 0.89020 trial = 0.44128 opt step = 0.52985 (harmonic = 0.57420) maximal distance =0.00404235 next E = -688.930718 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.3243610E-03 (-0.3137527E-02) number of electron 560.0000049 magnetization augmentation part 35.1762562 magnetization free energy = -0.676821389137E+03 energy without entropy= -0.676821389137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6219141E-04 (-0.7733608E-04) number of electron 560.0000049 magnetization augmentation part 35.1775385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9299 0.9299 free energy = -0.676821451328E+03 energy without entropy= -0.676821451328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3936919E-05 (-0.1356118E-05) number of electron 560.0000049 magnetization augmentation part 35.1775385 magnetization free energy = -0.676821447391E+03 energy without entropy= -0.676821447391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6855 2 -35.6855 3 -35.3160 4 -35.3160 5 -35.2552 6 -35.2552 7 -35.2552 8 -35.2552 9 -39.2542 10 -40.2053 11 -39.1524 12 -39.1524 13 -39.0940 14 -39.0940 15 -39.0940 16 -39.0940 17 -95.0891 18 -95.0891 19 -95.0891 20 -95.0891 21 -94.9764 22 -94.9764 23 -94.9764 24 -94.9764 25 -94.1295 26 -94.1295 27 -94.2109 28 -94.2109 29 -93.3676 30 -93.3676 31 -93.3676 32 -93.3676 33 -74.5206 34 -74.5206 35 -74.5206 36 -74.5206 37 -74.5144 38 -74.5144 39 -74.5144 40 -74.5144 41 -74.6066 42 -74.6066 43 -74.6066 44 -74.6066 45 -74.7469 46 -74.7469 47 -74.7469 48 -74.7469 49 -74.7129 50 -74.7129 51 -74.7129 52 -74.7129 53 -74.5993 54 -74.5993 55 -74.5993 56 -74.5993 57 -74.6466 58 -74.6466 59 -74.6466 60 -74.6466 61 -74.2842 62 -74.2842 63 -74.2842 64 -74.2842 65 -75.6039 66 -75.6039 67 -75.0203 68 -75.0203 69 -75.3195 70 -75.3195 71 -75.3195 72 -75.3195 73 -74.8976 74 -74.8976 75 -74.8976 76 -74.8976 77 -75.0042 78 -75.0042 79 -75.0042 80 -75.0042 81 -75.1671 82 -75.1671 83 -75.1671 84 -75.1671 85 -75.1686 86 -75.1686 87 -39.1180 88 -39.1180 89 -38.8845 90 -38.8845 91 -38.0698 92 -38.0698 93 -39.1344 94 -39.1344 95 -38.3763 96 -38.3763 97 -38.3763 98 -38.3763 99 -39.0223 100 -39.0223 101 -39.0223 102 -39.0223 103 -38.2790 104 -38.2790 105 -38.2790 106 -38.2790 107 -38.6157 108 -38.6157 109 -38.6157 110 -38.6157 111 -38.8273 112 -38.8273 113 -38.8273 114 -38.8273 115 -38.4068 116 -38.4069 117 -38.4068 118 -38.4069 119 -38.7535 120 -38.7535 121 -38.7535 122 -38.7535 123 -38.3916 124 -38.3916 125 -38.3916 126 -38.3916 127 -38.7444 128 -38.7444 129 -38.8087 130 -38.8087 E-fermi : -0.3705 XC(G=0): -8.4220 alpha+bet : -7.5494 Fermi energy: -0.3705090518 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4002 2.00000 2 -28.4002 2.00000 3 -28.0491 2.00000 4 -28.0490 2.00000 5 -27.9784 2.00000 6 -27.9783 2.00000 7 -27.9727 2.00000 8 -27.9726 2.00000 9 -23.4803 2.00000 10 -23.4729 2.00000 11 -23.4186 2.00000 12 -23.4169 2.00000 13 -23.3784 2.00000 14 -23.3681 2.00000 15 -23.3268 2.00000 16 -23.3190 2.00000 17 -20.3417 2.00000 18 -20.3274 2.00000 19 -20.0584 2.00000 20 -20.0424 2.00000 21 -20.0158 2.00000 22 -20.0134 2.00000 23 -19.9336 2.00000 24 -19.9307 2.00000 25 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-0.010559 -0.006222 25.69438 5.38463 9.37680 -0.007332 0.010559 -0.006222 13.43433 5.38463 0.06513 0.007332 0.010559 0.006222 1.11006 0.00000 3.11239 -0.021778 0.000000 -0.015528 18.01488 0.00000 6.44580 0.021778 0.000000 0.015528 9.95464 0.00000 6.78292 0.013500 0.000000 -0.027493 9.17030 0.00000 2.77527 -0.013500 0.000000 0.027493 3.75076 2.76166 6.25189 -0.013942 0.019459 -0.004246 15.37418 2.76166 3.30630 0.013942 0.019459 0.004246 25.37607 5.30649 3.24817 0.013942 -0.019459 0.004246 13.75265 5.30649 6.19377 -0.013942 -0.019459 -0.004246 20.50165 5.80836 1.62960 -0.008951 -0.004546 -0.008854 18.62707 5.80836 7.81233 0.008951 -0.004546 0.008854 8.62518 2.25978 7.87046 0.008951 0.004546 0.008854 10.49976 2.25978 1.68773 -0.008951 0.004546 -0.008854 19.78096 2.07797 6.43145 -0.001018 0.012540 0.003741 19.34775 2.07797 3.01049 0.001018 0.012540 -0.003741 9.34587 5.99018 3.06861 0.001018 -0.012540 -0.003741 9.77908 5.99018 6.48958 -0.001018 -0.012540 0.003741 3.65967 2.97385 3.29274 0.018308 0.004574 0.022528 15.46527 2.97385 6.26545 -0.018308 0.004574 -0.022528 25.46716 5.09429 6.20732 -0.018308 -0.004574 -0.022528 13.66156 5.09429 3.23462 0.018308 -0.004574 0.022528 12.16371 0.00000 8.13835 0.001114 0.000000 -0.005701 6.96124 0.00000 1.41984 -0.001114 0.000000 0.005701 1.96155 0.00000 2.61452 0.006909 0.000000 -0.000704 17.16339 0.00000 6.94368 -0.006909 0.000000 0.000704 1.41933 0.00000 4.05880 0.005892 0.000000 0.033285 17.70562 0.00000 5.49939 -0.005892 0.000000 -0.033285 10.85466 0.00000 7.22596 0.001579 0.000000 0.007672 8.27029 0.00000 2.33223 -0.001579 0.000000 -0.007672 9.33527 0.00000 7.53214 0.007332 0.000000 0.015532 9.78967 0.00000 2.02606 -0.007332 0.000000 -0.015532 4.36818 2.43560 6.97837 0.002773 -0.005516 -0.007148 14.75676 2.43560 2.57982 -0.002773 -0.005516 0.007148 24.75865 5.63255 2.52170 -0.002773 0.005516 0.007148 14.37007 5.63255 6.92024 0.002773 0.005516 -0.007148 3.14795 2.01297 6.04447 -0.000945 -0.007481 0.000727 15.97700 2.01297 3.51373 0.000945 -0.007481 -0.000727 25.97888 6.05518 3.45560 0.000945 0.007481 -0.000727 13.14983 6.05518 5.98634 -0.000945 0.007481 0.000727 21.42396 5.78994 1.26946 -0.001130 0.001057 0.001329 17.70475 5.78994 8.17248 0.001130 0.001057 -0.001329 7.70287 2.27820 8.23060 0.001130 -0.001057 -0.001329 11.42208 2.27820 1.32759 -0.001130 -0.001057 0.001329 20.60405 6.26262 2.49751 -0.000144 0.005599 0.006557 18.52467 6.26262 6.94443 0.000144 0.005599 -0.006557 8.52278 1.80552 7.00255 0.000144 -0.005599 -0.006557 10.60216 1.80552 2.55564 -0.000144 -0.005599 0.006557 20.62628 1.60675 6.29196 0.000029 -0.003512 -0.011751 18.50244 1.60675 3.14998 -0.000029 -0.003512 0.011751 8.50055 6.46140 3.20811 -0.000029 0.003512 0.011751 10.62439 6.46140 6.35008 0.000029 0.003512 -0.011751 19.07550 1.38223 6.46467 -0.004087 -0.002820 -0.008679 20.05321 1.38223 2.97727 0.004087 -0.002820 0.008679 10.05133 6.68592 3.03540 0.004087 0.002820 0.008679 9.07362 6.68592 6.52279 -0.004087 0.002820 -0.008679 3.81128 2.00571 3.17139 -0.010117 -0.003569 -0.004930 15.31367 2.00571 6.38680 0.010117 -0.003569 0.004930 25.31555 6.06244 6.32867 0.010117 0.003569 0.004930 13.81316 6.06244 3.11327 -0.010117 0.003569 -0.004930 22.82929 3.16970 2.67673 -0.014373 0.004494 -0.009917 16.29943 3.16970 6.76521 0.014373 0.004494 0.009917 6.29754 4.89845 6.82334 0.014373 -0.004494 0.009917 12.82740 4.89845 2.73486 -0.014373 -0.004494 -0.009917 13.09698 0.00000 7.81067 0.021775 0.000000 -0.008256 6.02797 0.00000 1.74752 -0.021775 0.000000 0.008256 12.17479 0.00000 9.11947 0.013406 0.000000 0.002140 6.95015 0.00000 0.43872 -0.013406 0.000000 -0.002140 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9307189310 eV energy without entropy= -688.9307189310 energy(sigma->0) = -688.93071893 d Force = 0.3271202E-04[ 0.150E-04, 0.505E-04] d Energy = 0.2676102E-04 0.595E-05 d Force = 0.2505319E+00[ 0.251E+00, 0.250E+00] d Ewald = 0.4507121E+00-0.200E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5530257E-03 (-0.2966548E-01) number of electron 560.0000050 magnetization augmentation part 35.1708653 magnetization free energy = -0.676820898303E+03 energy without entropy= -0.676820898303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5280142E-03 (-0.7038512E-03) number of electron 560.0000050 magnetization augmentation part 35.1743104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 0.8879 free energy = -0.676821426317E+03 energy without entropy= -0.676821426317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4514631E-04 (-0.1218936E-04) number of electron 560.0000050 magnetization augmentation part 35.1738934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 1.0522 1.9614 free energy = -0.676821381170E+03 energy without entropy= -0.676821381170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5482645E-05 (-0.1196185E-04) number of electron 560.0000050 magnetization augmentation part 35.1726664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 2.3109 0.9904 0.9904 free energy = -0.676821375688E+03 energy without entropy= -0.676821375688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1979111E-05 (-0.1900254E-05) number of electron 560.0000050 magnetization augmentation part 35.1726664 magnetization free energy = -0.676821377667E+03 energy without entropy= -0.676821377667E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6840 2 -35.6840 3 -35.3144 4 -35.3144 5 -35.2540 6 -35.2540 7 -35.2540 8 -35.2540 9 -39.2473 10 -40.2065 11 -39.1500 12 -39.1500 13 -39.0919 14 -39.0919 15 -39.0919 16 -39.0919 17 -95.0897 18 -95.0897 19 -95.0897 20 -95.0897 21 -94.9788 22 -94.9788 23 -94.9788 24 -94.9788 25 -94.1309 26 -94.1309 27 -94.2111 28 -94.2111 29 -93.3674 30 -93.3674 31 -93.3674 32 -93.3674 33 -74.5209 34 -74.5209 35 -74.5209 36 -74.5209 37 -74.5156 38 -74.5156 39 -74.5156 40 -74.5156 41 -74.6048 42 -74.6048 43 -74.6048 44 -74.6048 45 -74.7419 46 -74.7419 47 -74.7419 48 -74.7419 49 -74.7142 50 -74.7142 51 -74.7142 52 -74.7142 53 -74.6026 54 -74.6026 55 -74.6026 56 -74.6026 57 -74.6494 58 -74.6494 59 -74.6494 60 -74.6494 61 -74.2842 62 -74.2842 63 -74.2842 64 -74.2842 65 -75.6034 66 -75.6034 67 -75.0186 68 -75.0186 69 -75.3189 70 -75.3190 71 -75.3189 72 -75.3190 73 -74.8951 74 -74.8951 75 -74.8951 76 -74.8951 77 -75.0054 78 -75.0054 79 -75.0054 80 -75.0054 81 -75.1657 82 -75.1657 83 -75.1657 84 -75.1657 85 -75.1682 86 -75.1682 87 -39.1168 88 -39.1168 89 -38.8758 90 -38.8758 91 -38.0660 92 -38.0660 93 -39.1263 94 -39.1263 95 -38.3732 96 -38.3732 97 -38.3732 98 -38.3732 99 -39.0226 100 -39.0226 101 -39.0226 102 -39.0226 103 -38.2778 104 -38.2778 105 -38.2778 106 -38.2778 107 -38.6112 108 -38.6112 109 -38.6112 110 -38.6112 111 -38.8297 112 -38.8297 113 -38.8297 114 -38.8297 115 -38.4054 116 -38.4055 117 -38.4054 118 -38.4055 119 -38.7513 120 -38.7513 121 -38.7513 122 -38.7513 123 -38.3866 124 -38.3865 125 -38.3866 126 -38.3865 127 -38.7384 128 -38.7384 129 -38.8065 130 -38.8065 E-fermi : -0.3726 XC(G=0): -8.4225 alpha+bet : -7.5499 Fermi energy: -0.3725892812 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3985 2.00000 2 -28.3985 2.00000 3 -28.0476 2.00000 4 -28.0475 2.00000 5 -27.9771 2.00000 6 -27.9771 2.00000 7 -27.9714 2.00000 8 -27.9713 2.00000 9 -23.4760 2.00000 10 -23.4686 2.00000 11 -23.4142 2.00000 12 -23.4126 2.00000 13 -23.3750 2.00000 14 -23.3648 2.00000 15 -23.3235 2.00000 16 -23.3156 2.00000 17 -20.3386 2.00000 18 -20.3243 2.00000 19 -20.0551 2.00000 20 -20.0390 2.00000 21 -20.0145 2.00000 22 -20.0123 2.00000 23 -19.9329 2.00000 24 -19.9300 2.00000 25 -19.8383 2.00000 26 -19.8332 2.00000 27 -19.7951 2.00000 28 -19.7882 2.00000 29 -19.7314 2.00000 30 -19.7210 2.00000 31 -19.6970 2.00000 32 -19.6955 2.00000 33 -19.6562 2.00000 34 -19.6500 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2.00000 135 -6.7139 2.00000 136 -6.6766 2.00000 137 -6.6039 2.00000 138 -6.5419 2.00000 139 -6.5388 2.00000 140 -6.4613 2.00000 141 -6.4258 2.00000 142 -6.3880 2.00000 143 -6.3020 2.00000 144 -6.2943 2.00000 145 -6.2062 2.00000 146 -6.1590 2.00000 147 -6.0302 2.00000 148 -5.9787 2.00000 149 -5.5743 2.00000 150 -5.5189 2.00000 151 -5.5185 2.00000 152 -5.4761 2.00000 153 -5.4548 2.00000 154 -5.4490 2.00000 155 -5.1856 2.00000 156 -5.1181 2.00000 157 -5.1156 2.00000 158 -4.8939 2.00000 159 -4.8706 2.00000 160 -4.8611 2.00000 161 -4.6790 2.00000 162 -4.6725 2.00000 163 -4.4657 2.00000 164 -4.4617 2.00000 165 -4.3384 2.00000 166 -4.3193 2.00000 167 -4.2846 2.00000 168 -4.2647 2.00000 169 -3.9395 2.00000 170 -3.8462 2.00000 171 -3.7489 2.00000 172 -3.7192 2.00000 173 -3.6998 2.00000 174 -3.6578 2.00000 175 -3.6056 2.00000 176 -3.5985 2.00000 177 -3.5957 2.00000 178 -3.5804 2.00000 179 -3.5661 2.00000 180 -3.5564 2.00000 181 -3.5409 2.00000 182 -3.4876 2.00000 183 -3.4081 2.00000 184 -3.3879 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2.00000 235 -1.8466 2.00000 236 -1.8214 2.00000 237 -1.7832 2.00000 238 -1.7818 2.00000 239 -1.6425 2.00000 240 -1.5984 2.00000 241 -1.5634 2.00000 242 -1.5302 2.00000 243 -1.5185 2.00000 244 -1.4669 2.00000 245 -1.4535 2.00000 246 -1.4437 2.00000 247 -1.3523 2.00000 248 -1.3284 2.00000 249 -1.3124 2.00000 250 -1.2986 2.00000 251 -1.2842 2.00000 252 -1.2407 2.00000 253 -1.2258 2.00000 254 -1.2113 2.00000 255 -1.2036 2.00000 256 -1.1753 2.00000 257 -1.1398 2.00000 258 -1.1276 2.00000 259 -1.1230 2.00000 260 -1.0968 2.00000 261 -1.0705 2.00000 262 -1.0473 2.00000 263 -1.0469 2.00000 264 -1.0383 2.00000 265 -1.0176 2.00000 266 -0.9864 2.00000 267 -0.9723 2.00000 268 -0.9497 2.00000 269 -0.9425 2.00000 270 -0.9398 2.00000 271 -0.9302 2.00000 272 -0.9160 2.00000 273 -0.8951 2.00000 274 -0.8729 2.00000 275 -0.8343 2.00000 276 -0.8175 2.00000 277 -0.8052 2.00000 278 -0.7699 2.00000 279 -0.6259 2.00000 280 -0.6097 2.00000 281 4.2608 0.00000 282 5.3716 0.00000 283 5.4707 0.00000 284 5.9054 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0.000117 -0.001416 17.70375 5.79034 8.17156 -0.001054 0.000117 0.001416 7.70259 2.27842 8.22984 -0.001054 -0.000117 0.001416 11.42082 2.27842 1.32734 0.001054 -0.000117 -0.001416 20.60108 6.26316 2.49627 -0.002738 0.000736 -0.001044 18.52465 6.26316 6.94435 0.002738 0.000736 0.001044 8.52349 1.80561 7.00263 0.002738 -0.000736 0.001044 10.59992 1.80561 2.55455 -0.002738 -0.000736 -0.001044 20.62495 1.60650 6.29261 0.008210 -0.005044 -0.012656 18.50078 1.60650 3.14801 -0.008210 -0.005044 0.012656 8.49962 6.46226 3.20629 -0.008210 0.005044 0.012656 10.62379 6.46226 6.35089 0.008210 0.005044 -0.012656 19.07419 1.38223 6.46265 -0.000393 0.004270 -0.007762 20.05154 1.38223 2.97797 0.000393 0.004270 0.007762 10.05038 6.68653 3.03625 0.000393 -0.004270 0.007762 9.07303 6.68653 6.52093 -0.000393 -0.004270 -0.007762 3.80993 2.00535 3.17183 -0.008582 0.001511 -0.003268 15.31348 2.00535 6.38535 0.008582 0.001511 0.003268 25.31464 6.06342 6.32707 0.008582 -0.001511 0.003268 13.81109 6.06342 3.11355 -0.008582 -0.001511 -0.003268 22.82678 3.16967 2.67695 -0.001931 0.003007 -0.003082 16.29895 3.16967 6.76367 0.001931 0.003007 0.003082 6.29779 4.89909 6.82194 0.001931 -0.003007 0.003082 12.82562 4.89909 2.73523 -0.001931 -0.003007 -0.003082 13.09713 0.00000 7.80817 0.007163 0.000000 -0.005039 6.02628 0.00000 1.74900 -0.007163 0.000000 0.005039 12.17483 0.00000 9.11732 0.012194 0.000000 -0.009983 6.94859 0.00000 0.43985 -0.012194 0.000000 0.009983 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9312543401 eV energy without entropy= -688.9312543400 energy(sigma->0) = -688.93125434 d Force = 0.5361510E-03[ 0.269E-03, 0.804E-03] d Energy = 0.5354091E-03 0.742E-06 d Force = 0.3263985E+01[ 0.326E+01, 0.326E+01] d Ewald = 0.3570378E+01-0.306E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000535 1 .order -0.000546 -0.000809 -0.000282 (g-gl).g = 0.151E-02 g.g = 0.168E-02 gl.gl = 0.282E-02 g(Force) = 0.166E-02 g(Stress)= 0.206E-04 ortho = 0.153E-03 gamma = 0.53642 trial = 0.45900 opt step = 0.70506 (harmonic = 0.70506) maximal distance =0.00349531 next E = -688.931341 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3891269E-03 (-0.8580370E-02) number of electron 560.0000050 magnetization augmentation part 35.1695871 magnetization free energy = -0.676820986561E+03 energy without entropy= -0.676820986561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1593492E-03 (-0.2088463E-03) number of electron 560.0000050 magnetization augmentation part 35.1714534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 0.8846 free energy = -0.676821145910E+03 energy without entropy= -0.676821145910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1298302E-04 (-0.3431388E-05) number of electron 560.0000050 magnetization augmentation part 35.1712283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 1.0440 1.9766 free energy = -0.676821132927E+03 energy without entropy= -0.676821132927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.1099368E-05 (-0.3541597E-05) number of electron 560.0000050 magnetization augmentation part 35.1712283 magnetization free energy = -0.676821131828E+03 energy without entropy= -0.676821131828E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6830 2 -35.6830 3 -35.3138 4 -35.3138 5 -35.2531 6 -35.2531 7 -35.2531 8 -35.2531 9 -39.2431 10 -40.2072 11 -39.1487 12 -39.1487 13 -39.0906 14 -39.0906 15 -39.0906 16 -39.0906 17 -95.0895 18 -95.0895 19 -95.0895 20 -95.0895 21 -94.9800 22 -94.9800 23 -94.9800 24 -94.9800 25 -94.1318 26 -94.1318 27 -94.2115 28 -94.2115 29 -93.3672 30 -93.3672 31 -93.3672 32 -93.3672 33 -74.5213 34 -74.5213 35 -74.5213 36 -74.5213 37 -74.5156 38 -74.5156 39 -74.5156 40 -74.5156 41 -74.6037 42 -74.6037 43 -74.6037 44 -74.6037 45 -74.7392 46 -74.7392 47 -74.7392 48 -74.7392 49 -74.7148 50 -74.7148 51 -74.7148 52 -74.7148 53 -74.6038 54 -74.6038 55 -74.6038 56 -74.6038 57 -74.6503 58 -74.6503 59 -74.6503 60 -74.6503 61 -74.2839 62 -74.2839 63 -74.2839 64 -74.2839 65 -75.6035 66 -75.6035 67 -75.0174 68 -75.0174 69 -75.3186 70 -75.3186 71 -75.3186 72 -75.3186 73 -74.8932 74 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0.00000 310 7.6217 0.00000 311 7.6274 0.00000 312 7.7062 0.00000 313 7.8181 0.00000 314 7.8191 0.00000 315 7.8274 0.00000 316 7.8472 0.00000 317 7.9034 0.00000 318 7.9333 0.00000 319 7.9336 0.00000 320 7.9462 0.00000 321 7.9816 0.00000 322 7.9981 0.00000 323 8.0624 0.00000 324 8.0691 0.00000 325 8.1106 0.00000 326 8.1510 0.00000 327 8.1514 0.00000 328 8.1833 0.00000 329 8.2222 0.00000 330 8.2967 0.00000 331 8.3046 0.00000 332 8.3156 0.00000 333 8.3730 0.00000 334 8.4233 0.00000 335 8.4314 0.00000 336 8.4572 0.00000 337 8.4761 0.00000 338 8.5272 0.00000 339 8.5300 0.00000 340 8.5523 0.00000 341 8.5628 0.00000 342 8.5824 0.00000 343 8.6168 0.00000 344 8.6283 0.00000 345 8.6452 0.00000 346 8.7168 0.00000 347 8.7254 0.00000 348 8.7904 0.00000 349 8.7905 0.00000 350 8.8090 0.00000 351 8.8977 0.00000 352 8.9552 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3976 2.00000 2 -28.3976 2.00000 3 -28.0469 2.00000 4 -28.0469 2.00000 5 -27.9763 2.00000 6 -27.9763 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.702 0.058 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.058 -2.099 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -16.833 0.000 0.000 -16.584 0.000 0.000 -0.000 -0.000 0.000 -16.836 -0.000 0.000 -16.587 -0.000 -0.002 -0.003 0.000 -0.000 -16.838 0.000 -0.000 -16.588 -0.000 -0.000 -16.584 0.000 0.000 -16.331 0.000 0.000 -0.000 -0.000 0.000 -16.587 -0.000 0.000 -16.334 -0.000 -0.002 -0.003 0.000 -0.000 -16.588 0.000 -0.000 -16.335 0.000 0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 -0.000 0.000 -0.000 -0.003 0.000 -0.000 -0.002 0.000 -0.002 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.002 -0.049 0.000 0.002 0.049 0.000 0.000 0.000 0.000 0.001 -0.007 0.199 0.000 0.021 0.115 0.000 -0.020 -0.085 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.253 0.000 0.000 -1.220 0.000 0.000 0.040 0.001 0.000 0.000 0.000 -0.002 0.021 0.000 3.118 -0.038 0.000 -1.117 0.035 0.000 0.000 0.023 -0.013 -0.008 -0.049 0.115 0.000 -0.038 3.074 0.000 0.035 -1.086 0.000 0.000 -0.038 -0.021 0.020 0.000 0.000 -1.220 0.000 0.000 1.198 0.000 0.000 -0.031 -0.001 0.000 0.000 0.000 0.002 -0.020 0.000 -1.117 0.035 0.000 1.126 -0.032 0.000 0.000 -0.019 0.015 0.008 0.049 -0.085 0.000 0.035 -1.086 0.000 -0.032 1.108 0.000 0.000 0.031 0.019 -0.014 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.000 0.001 0.000 0.023 -0.038 0.000 -0.019 0.031 0.000 0.000 0.006 0.002 -0.001 0.000 -0.001 0.000 -0.013 -0.021 0.000 0.015 0.019 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.008 0.020 0.000 0.008 -0.014 0.000 0.000 -0.001 -0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -12.11020 E6 (eV) : -5.6960 E8 (eV) : -6.4142 % E8 : 52.96 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1106.59873 1106.59873 1106.59873 Ewald -4998.57822 -7979.84073 -7587.56795 0.00000 -0.00000 476.05933 Hartree 5966.01353 3999.71481 4364.42339 -0.00003 0.00003 327.32474 E(xc) -2506.53893 -2511.93410 -2510.90920 0.00015 0.00002 1.47183 Local -9130.69351 -4420.84440 -5121.87051 0.00127 -0.00000 -774.43219 n-local -685.75920 -694.83382 -691.09505 0.00216 0.00008 -2.10338 augment 153.60168 168.29216 164.60941 -0.00074 0.00033 -1.01687 Kinetic 10104.59032 10342.21264 10284.32352 0.06874 0.00387 -27.09658 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.32340 -9.62870 -8.99446 0.00000 -0.00000 -0.28948 ------------------------------------------------------------------------------------- Total -0.08901 -0.26342 -0.48212 0.00000 0.00000 -0.08260 in kB -0.09140 -0.27047 -0.49503 0.00000 0.00000 -0.08481 external pressure = -0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1560.40 direct lattice vectors reciprocal lattice vectors 20.001543026 0.000000000 -0.116715877 0.050022666 -0.061964799 0.004545242 10.000771513 8.069097479 -0.058357939 0.000000000 0.123929597 0.000000000 -0.878955716 0.000000000 9.673348885 0.000603559 0.000000000 0.103431657 length of vectors 20.001883562 12.850259555 9.713199359 0.079765673 0.123929597 0.103433418 FORCES acting on ions electron-ion 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6.94775 0.00000 0.44046 -0.011443 -0.000000 0.015989 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9313330897 eV energy without entropy= -688.9313330897 energy(sigma->0) = -688.93133309 d Force = 0.5491616E-04[-0.342E-04, 0.144E-03] d Energy = 0.7874969E-04-0.238E-04 d Force = 0.1749451E+01[ 0.175E+01, 0.175E+01] d Ewald = 0.1913747E+01-0.164E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1434126E-02 (-0.2861824E-01) number of electron 560.0000050 magnetization augmentation part 35.1658163 magnetization free energy = -0.676819698801E+03 energy without entropy= -0.676819698801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4460798E-03 (-0.6776716E-03) number of electron 560.0000050 magnetization augmentation part 35.1716796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 0.9976 free energy = -0.676820144881E+03 energy without entropy= -0.676820144881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4762616E-04 (-0.1397796E-04) number of electron 560.0000050 magnetization augmentation part 35.1727461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 1.0596 1.8191 free energy = -0.676820097255E+03 energy without entropy= -0.676820097255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7066294E-05 (-0.7825726E-05) number of electron 560.0000050 magnetization augmentation part 35.1727461 magnetization free energy = -0.676820090189E+03 energy without entropy= -0.676820090189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6820 2 -35.6820 3 -35.3122 4 -35.3122 5 -35.2519 6 -35.2519 7 -35.2519 8 -35.2519 9 -39.2430 10 -40.2073 11 -39.1447 12 -39.1447 13 -39.0867 14 -39.0867 15 -39.0867 16 -39.0867 17 -95.0872 18 -95.0872 19 -95.0872 20 -95.0872 21 -94.9789 22 -94.9789 23 -94.9789 24 -94.9789 25 -94.1327 26 -94.1327 27 -94.2123 28 -94.2123 29 -93.3666 30 -93.3666 31 -93.3666 32 -93.3666 33 -74.5215 34 -74.5215 35 -74.5215 36 -74.5215 37 -74.5104 38 -74.5104 39 -74.5104 40 -74.5104 41 -74.6011 42 -74.6011 43 -74.6011 44 -74.6011 45 -74.7398 46 -74.7398 47 -74.7398 48 -74.7398 49 -74.7128 50 -74.7128 51 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12.82290 4.89980 2.73545 0.012037 -0.002485 0.004887 13.09708 0.00000 7.80378 -0.002768 0.000000 -0.002063 6.02374 0.00000 1.75103 0.002768 0.000000 0.002063 12.17482 0.00000 9.11313 0.011576 0.000000 -0.000462 6.94600 0.00000 0.44168 -0.011576 0.000000 0.000462 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9318213809 eV energy without entropy= -688.9318213809 energy(sigma->0) = -688.93182138 d Force = 0.3748626E-03[ 0.179E-03, 0.571E-03] d Energy = 0.4882911E-03-0.113E-03 d Force = 0.3621006E+00[ 0.363E+00, 0.362E+00] d Ewald = 0.1519307E+01-0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000488 1 .order -0.000433 -0.000640 -0.000226 (g-gl).g = 0.185E-02 g.g = 0.176E-02 gl.gl = 0.168E-02 g(Force) = 0.164E-02 g(Stress)= 0.120E-03 ortho =-0.842E-04 gamma = 1.10144 trial = 0.38457 opt step = 0.48811 (harmonic = 0.59389) maximal distance =0.00261730 next E = -688.931853 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3758358E-03 (-0.2091930E-02) number of electron 560.0000050 magnetization augmentation part 35.1705624 magnetization free energy = -0.676819721419E+03 energy without entropy= -0.676819721419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3251606E-04 (-0.4982294E-04) number of electron 560.0000050 magnetization augmentation part 35.1720250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 1.0384 free energy = -0.676819753935E+03 energy without entropy= -0.676819753935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2909837E-05 (-0.9643708E-06) number of electron 560.0000050 magnetization augmentation part 35.1720250 magnetization free energy = -0.676819751025E+03 energy without entropy= -0.676819751025E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6815 2 -35.6815 3 -35.3115 4 -35.3115 5 -35.2512 6 -35.2512 7 -35.2512 8 -35.2512 9 -39.2433 10 -40.2074 11 -39.1436 12 -39.1436 13 -39.0857 14 -39.0857 15 -39.0857 16 -39.0857 17 -95.0862 18 -95.0862 19 -95.0862 20 -95.0862 21 -94.9782 22 -94.9782 23 -94.9782 24 -94.9782 25 -94.1325 26 -94.1325 27 -94.2117 28 -94.2117 29 -93.3660 30 -93.3660 31 -93.3660 32 -93.3660 33 -74.5212 34 -74.5212 35 -74.5212 36 -74.5212 37 -74.5088 38 -74.5088 39 -74.5088 40 -74.5088 41 -74.5998 42 -74.5998 43 -74.5998 44 -74.5998 45 -74.7397 46 -74.7397 47 -74.7397 48 -74.7397 49 -74.7115 50 -74.7115 51 -74.7115 52 -74.7115 53 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-0.013796 -0.002549 -0.006028 12.82243 4.89990 2.73546 0.013796 -0.002549 0.006028 13.09704 0.00000 7.80296 -0.003454 -0.000000 -0.001752 6.02330 0.00000 1.75137 0.003454 -0.000000 0.001752 12.17481 0.00000 9.11231 0.011754 -0.000000 0.003921 6.94552 0.00000 0.44202 -0.011754 -0.000000 -0.003921 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9318943485 eV energy without entropy= -688.9318943485 energy(sigma->0) = -688.93189435 d Force = 0.4928816E-04[ 0.503E-04, 0.482E-04] d Energy = 0.7296768E-04-0.237E-04 d Force = 0.9769327E-01[ 0.977E-01, 0.977E-01] d Ewald = 0.4092616E+00-0.312E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8770514E-03 (-0.8206484E-02) number of electron 560.0000050 magnetization augmentation part 35.1693540 magnetization free energy = -0.676818876884E+03 energy without entropy= -0.676818876884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1224618E-03 (-0.1896660E-03) number of electron 560.0000050 magnetization augmentation part 35.1722910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 1.0154 free energy = -0.676818999346E+03 energy without entropy= -0.676818999346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1302118E-04 (-0.4008242E-05) number of electron 560.0000050 magnetization augmentation part 35.1728224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 1.0596 1.8521 free energy = -0.676818986324E+03 energy without entropy= -0.676818986324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.8558927E-06 (-0.2187497E-05) number of electron 560.0000050 magnetization augmentation part 35.1728224 magnetization free energy = -0.676818985468E+03 energy without entropy= -0.676818985468E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6816 2 -35.6816 3 -35.3109 4 -35.3109 5 -35.2508 6 -35.2508 7 -35.2508 8 -35.2508 9 -39.2440 10 -40.2076 11 -39.1412 12 -39.1412 13 -39.0833 14 -39.0833 15 -39.0833 16 -39.0833 17 -95.0854 18 -95.0854 19 -95.0854 20 -95.0854 21 -94.9780 22 -94.9780 23 -94.9780 24 -94.9780 25 -94.1331 26 -94.1331 27 -94.2124 28 -94.2124 29 -93.3661 30 -93.3661 31 -93.3661 32 -93.3661 33 -74.5216 34 -74.5216 35 -74.5216 36 -74.5216 37 -74.5059 38 -74.5059 39 -74.5059 40 -74.5059 41 -74.5986 42 -74.5986 43 -74.5986 44 -74.5986 45 -74.7404 46 -74.7404 47 -74.7404 48 -74.7404 49 -74.7104 50 -74.7104 51 -74.7104 52 -74.7104 53 -74.6017 54 -74.6017 55 -74.6017 56 -74.6017 57 -74.6479 58 -74.6478 59 -74.6479 60 -74.6478 61 -74.2853 62 -74.2853 63 -74.2853 64 -74.2853 65 -75.5970 66 -75.5970 67 -75.0216 68 -75.0216 69 -75.3178 70 -75.3178 71 -75.3178 72 -75.3178 73 -74.8900 74 -74.8900 75 -74.8900 76 -74.8900 77 -75.0046 78 -75.0046 79 -75.0046 80 -75.0046 81 -75.1608 82 -75.1608 83 -75.1608 84 -75.1608 85 -75.1683 86 -75.1683 87 -39.1004 88 -39.1004 89 -38.8636 90 -38.8636 91 -38.0681 92 -38.0681 93 -39.1388 94 -39.1388 95 -38.3732 96 -38.3732 97 -38.3732 98 -38.3732 99 -39.0189 100 -39.0189 101 -39.0189 102 -39.0189 103 -38.2698 104 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0.000118 15.31285 2.00455 6.38112 0.002523 0.004370 -0.000118 25.31218 6.06503 6.32231 0.002523 -0.004370 -0.000118 13.80587 6.06503 3.11341 -0.002523 -0.004370 0.000118 22.82082 3.16949 2.67665 0.017711 0.002603 0.008476 16.29724 3.16949 6.75906 -0.017711 0.002603 -0.008476 6.29790 4.90010 6.81788 -0.017711 -0.002603 -0.008476 12.82148 4.90010 2.73547 0.017711 -0.002603 0.008476 13.09697 0.00000 7.80131 -0.004261 0.000000 -0.001296 6.02242 0.00000 1.75203 0.004261 0.000000 0.001296 12.17480 0.00000 9.11067 0.011941 0.000000 0.012175 6.94458 0.00000 0.44268 -0.011941 0.000000 -0.012175 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9319534001 eV energy without entropy= -688.9319534001 energy(sigma->0) = -688.93195340 d Force = 0.3654459E-04[-0.276E-04, 0.101E-03] d Energy = 0.5905157E-04-0.225E-04 d Force = 0.1955702E+00[ 0.196E+00, 0.195E+00] d Ewald = 0.8187804E+00-0.623E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2010901E-02 (-0.3701269E-01) number of electron 560.0000048 magnetization augmentation part 35.1704584 magnetization free energy = -0.676816975423E+03 energy without entropy= -0.676816975423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6437105E-03 (-0.8650601E-03) number of electron 560.0000048 magnetization augmentation part 35.1764808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 1.0443 free energy = -0.676817619133E+03 energy without entropy= -0.676817619133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6470749E-04 (-0.1810947E-04) number of electron 560.0000048 magnetization augmentation part 35.1783172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 1.0416 2.0435 free energy = -0.676817554426E+03 energy without entropy= -0.676817554426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8231000E-05 (-0.1072769E-04) number of electron 560.0000048 magnetization augmentation part 35.1775945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2528 1.0779 1.0779 free energy = -0.676817546195E+03 energy without entropy= -0.676817546195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.3040099E-05 (-0.1544426E-05) number of electron 560.0000048 magnetization augmentation part 35.1775945 magnetization free energy = -0.676817549235E+03 energy without entropy= -0.676817549235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6793 2 -35.6793 3 -35.3086 4 -35.3086 5 -35.2488 6 -35.2488 7 -35.2488 8 -35.2488 9 -39.2422 10 -40.2098 11 -39.1382 12 -39.1382 13 -39.0822 14 -39.0822 15 -39.0822 16 -39.0822 17 -95.0825 18 -95.0825 19 -95.0825 20 -95.0825 21 -94.9762 22 -94.9762 23 -94.9762 24 -94.9762 25 -94.1317 26 -94.1317 27 -94.2094 28 -94.2094 29 -93.3646 30 -93.3646 31 -93.3646 32 -93.3646 33 -74.5224 34 -74.5224 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117 -38.4058 118 -38.4058 119 -38.7467 120 -38.7468 121 -38.7467 122 -38.7468 123 -38.3809 124 -38.3808 125 -38.3809 126 -38.3808 127 -38.7396 128 -38.7396 129 -38.8111 130 -38.8111 E-fermi : -0.3646 XC(G=0): -8.4250 alpha+bet : -7.5544 Fermi energy: -0.3646442556 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3939 2.00000 2 -28.3939 2.00000 3 -28.0420 2.00000 4 -28.0419 2.00000 5 -27.9721 2.00000 6 -27.9720 2.00000 7 -27.9663 2.00000 8 -27.9662 2.00000 9 -23.4735 2.00000 10 -23.4661 2.00000 11 -23.4112 2.00000 12 -23.4096 2.00000 13 -23.3773 2.00000 14 -23.3672 2.00000 15 -23.3260 2.00000 16 -23.3182 2.00000 17 -20.3314 2.00000 18 -20.3167 2.00000 19 -20.0608 2.00000 20 -20.0447 2.00000 21 -20.0149 2.00000 22 -20.0125 2.00000 23 -19.9344 2.00000 24 -19.9315 2.00000 25 -19.8344 2.00000 26 -19.8292 2.00000 27 -19.7930 2.00000 28 -19.7858 2.00000 29 -19.7295 2.00000 30 -19.7200 2.00000 31 -19.6965 2.00000 32 -19.6943 2.00000 33 -19.6520 2.00000 34 -19.6488 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23.50705 6.28108 1.15716 0.001282 -0.003816 -0.006013 15.60717 6.28108 8.27558 -0.001282 -0.003816 0.006013 5.60873 1.78877 8.33475 -0.001282 0.003816 0.006013 13.50860 1.78877 1.21633 0.001282 0.003816 -0.006013 20.54124 3.70291 8.78397 -0.002794 0.001315 0.000024 18.57299 3.70291 0.64878 0.002794 0.001315 -0.000024 8.57454 4.36694 0.70795 0.002794 -0.001315 -0.000024 10.54279 4.36694 8.84313 -0.002794 -0.001315 0.000024 21.04250 4.20442 3.94956 0.004317 -0.006212 -0.011215 18.07172 4.20442 5.48319 -0.004317 -0.006212 0.011215 8.07328 3.86543 5.54236 -0.004317 0.006212 0.011215 11.04406 3.86543 4.00872 0.004317 0.006212 -0.011215 20.91011 5.00855 6.23761 0.004474 0.005011 0.007855 18.20411 5.00855 3.19514 -0.004474 0.005011 -0.007855 8.20567 3.06130 3.25430 -0.004474 -0.005011 -0.007855 10.91167 3.06130 6.29678 0.004474 -0.005011 0.007855 21.00791 6.60500 4.37025 0.006936 0.014427 -0.003139 18.10631 6.60500 5.06249 -0.006936 0.014427 0.003139 8.10787 1.46485 5.12166 -0.006936 -0.014427 0.003139 11.00947 1.46485 4.42942 0.006936 -0.014427 -0.003139 20.56667 1.33878 9.42827 -0.015538 -0.006777 -0.000899 18.54756 1.33878 0.00447 0.015538 -0.006777 0.000899 8.54911 6.73107 0.06364 0.015538 0.006777 0.000899 10.56822 6.73107 9.48744 -0.015538 0.006777 -0.000899 21.51307 3.07090 1.46144 0.002426 0.007352 -0.002189 17.60116 3.07090 7.97130 -0.002426 0.007352 0.002189 7.60271 4.99895 8.03047 -0.002426 -0.007352 0.002189 11.51462 4.99895 1.52061 0.002426 -0.007352 -0.002189 22.94976 5.33514 4.97116 -0.011001 0.001959 -0.003361 16.16447 5.33514 4.46158 0.011001 0.001959 0.003361 6.16602 2.73471 4.52075 0.011001 -0.001959 0.003361 12.95131 2.73471 5.03033 -0.011001 -0.001959 -0.003361 3.43286 2.68290 0.12511 0.008024 0.005067 0.007291 15.68447 2.68290 9.42597 -0.008024 0.005067 -0.007291 25.68292 5.38695 9.36680 -0.008024 -0.005067 -0.007291 13.43131 5.38695 0.06594 0.008024 -0.005067 0.007291 1.10847 0.00000 3.11796 0.000099 -0.000000 0.002568 18.00887 0.00000 6.43312 -0.000099 -0.000000 -0.002568 9.95005 0.00000 6.77861 0.007023 -0.000000 -0.001892 9.16728 0.00000 2.77247 -0.007023 -0.000000 0.001892 3.74729 2.76635 6.25017 -0.015637 -0.000754 0.009727 15.37004 2.76635 3.30091 0.015637 -0.000754 -0.009727 25.36849 5.30350 3.24174 0.015637 0.000754 -0.009727 13.74574 5.30350 6.19100 -0.015637 0.000754 0.009727 20.49104 5.80746 1.62374 0.000092 0.000687 -0.004547 18.62318 5.80746 7.80901 -0.000092 0.000687 0.004547 8.62474 2.26240 7.86817 -0.000092 -0.000687 0.004547 10.49259 2.26240 1.68291 0.000092 -0.000687 -0.004547 19.77462 2.07817 6.42588 0.000090 -0.008287 -0.002795 19.33961 2.07817 3.00687 -0.000090 -0.008287 0.002795 9.34116 5.99168 3.06603 -0.000090 0.008287 0.002795 9.77617 5.99168 6.48504 0.000090 0.008287 -0.002795 3.65594 2.97282 3.29436 -0.004373 -0.002687 0.001909 15.46139 2.97282 6.25672 0.004373 -0.002687 -0.001909 25.45984 5.09703 6.19755 0.004373 0.002687 -0.001909 13.65439 5.09703 3.23519 -0.004373 0.002687 0.001909 12.16336 0.00000 8.12638 0.000281 -0.000000 -0.000641 6.95397 0.00000 1.42470 -0.000281 -0.000000 0.000641 1.96134 0.00000 2.62107 -0.014908 -0.000000 0.012614 17.15599 0.00000 6.93001 0.014908 -0.000000 -0.012614 1.41678 0.00000 4.06556 0.001092 -0.000000 0.003031 17.70055 0.00000 5.48552 -0.001092 -0.000000 -0.003031 10.85002 0.00000 7.22114 0.028593 -0.000000 -0.004835 8.26731 0.00000 2.32994 -0.028593 -0.000000 0.004835 9.33370 0.00000 7.53027 -0.010403 -0.000000 0.010082 9.78363 0.00000 2.02081 0.010403 -0.000000 -0.010082 4.36533 2.43682 6.97437 0.009782 0.005701 -0.001439 14.75200 2.43682 2.57670 -0.009782 0.005701 0.001439 24.75045 5.63303 2.51754 -0.009782 -0.005701 0.001439 14.36378 5.63303 6.91521 0.009782 -0.005701 -0.001439 3.14415 2.01759 6.04405 -0.004842 -0.003346 -0.008923 15.97318 2.01759 3.50703 0.004842 -0.003346 0.008923 25.97163 6.05226 3.44786 0.004842 0.003346 0.008923 13.14259 6.05226 5.98488 -0.004842 0.003346 -0.008923 21.41461 5.79094 1.26647 -0.004985 -0.001183 -0.002951 17.69961 5.79094 8.16627 0.004985 -0.001183 0.002951 7.70117 2.27891 8.22544 0.004985 0.001183 0.002951 11.41617 2.27891 1.32564 -0.004985 0.001183 -0.002951 20.59036 6.26409 2.49071 -0.005425 0.001920 0.006735 18.52386 6.26409 6.94204 0.005425 0.001920 -0.006735 8.52542 1.80576 7.00120 0.005425 -0.001920 -0.006735 10.59192 1.80576 2.54987 -0.005425 -0.001920 0.006735 20.61995 1.60550 6.29161 0.006171 0.000107 -0.011660 18.49427 1.60550 3.14114 -0.006171 0.000107 0.011660 8.49582 6.46435 3.20031 -0.006171 -0.000107 0.011660 10.62151 6.46435 6.35077 0.006171 -0.000107 -0.011660 19.06876 1.38246 6.45360 -0.008568 0.000203 -0.004406 20.04547 1.38246 2.97915 0.008568 0.000203 0.004406 10.04702 6.68739 3.03831 0.008568 -0.000203 0.004406 9.07031 6.68739 6.51276 -0.008568 -0.000203 -0.004406 3.80489 2.00428 3.17222 -0.000460 0.001283 0.000110 15.31244 2.00428 6.37886 0.000460 0.001283 -0.000110 25.31089 6.06557 6.31969 0.000460 -0.001283 -0.000110 13.80334 6.06557 3.11305 -0.000460 -0.001283 0.000110 22.81833 3.16943 2.67631 0.000184 0.007486 -0.002681 16.29590 3.16943 6.75643 -0.000184 0.007486 0.002681 6.29745 4.90042 6.81560 -0.000184 -0.007486 0.002681 12.81988 4.90042 2.73548 0.000184 -0.007486 -0.002681 13.09660 0.00000 7.79782 0.013722 -0.000000 -0.006907 6.02073 0.00000 1.75326 -0.013722 -0.000000 0.006907 12.17486 0.00000 9.10742 0.012835 -0.000000 0.005960 6.94248 0.00000 0.44366 -0.012835 -0.000000 -0.005960 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9324153348 eV energy without entropy= -688.9324153348 energy(sigma->0) = -688.93241533 d Force = 0.4643246E-03[ 0.276E-03, 0.652E-03] d Energy = 0.4619347E-03 0.239E-05 d Force =-0.1424521E+01[-0.142E+01,-0.142E+01] d Ewald =-0.3125206E-01-0.139E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000462 1 .order -0.000438 -0.000681 -0.000195 (g-gl).g = 0.180E-02 g.g = 0.180E-02 gl.gl = 0.176E-02 g(Force) = 0.179E-02 g(Stress)= 0.984E-05 ortho =-0.709E-04 gamma = 1.02370 trial = 0.39376 opt step = 0.55212 (harmonic = 0.55212) maximal distance =0.00304017 next E = -688.932431 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8161687E-03 (-0.5995472E-02) number of electron 560.0000048 magnetization augmentation part 35.1764576 magnetization free energy = -0.676816730026E+03 energy without entropy= -0.676816730026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1072404E-03 (-0.1412546E-03) number of electron 560.0000048 magnetization augmentation part 35.1787759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 1.0496 free energy = -0.676816837267E+03 energy without entropy= -0.676816837267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1006481E-04 (-0.2856124E-05) number of electron 560.0000048 magnetization augmentation part 35.1794708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 1.0291 2.0887 free energy = -0.676816827202E+03 energy without entropy= -0.676816827202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6791888E-06 (-0.1660092E-05) number of electron 560.0000048 magnetization augmentation part 35.1794708 magnetization free energy = -0.676816826523E+03 energy without entropy= -0.676816826523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6780 2 -35.6780 3 -35.3073 4 -35.3073 5 -35.2477 6 -35.2477 7 -35.2477 8 -35.2477 9 -39.2415 10 -40.2109 11 -39.1369 12 -39.1369 13 -39.0820 14 -39.0820 15 -39.0820 16 -39.0820 17 -95.0814 18 -95.0814 19 -95.0814 20 -95.0814 21 -94.9755 22 -94.9755 23 -94.9755 24 -94.9755 25 -94.1312 26 -94.1312 27 -94.2084 28 -94.2084 29 -93.3640 30 -93.3640 31 -93.3640 32 -93.3640 33 -74.5230 34 -74.5230 35 -74.5230 36 -74.5230 37 -74.5074 38 -74.5074 39 -74.5074 40 -74.5074 41 -74.5951 42 -74.5951 43 -74.5951 44 -74.5951 45 -74.7359 46 -74.7359 47 -74.7359 48 -74.7359 49 -74.7088 50 -74.7088 51 -74.7088 52 -74.7088 53 -74.6005 54 -74.6005 55 -74.6005 56 -74.6005 57 -74.6423 58 -74.6423 59 -74.6423 60 -74.6423 61 -74.2811 62 -74.2811 63 -74.2811 64 -74.2811 65 -75.5973 66 -75.5973 67 -75.0238 68 -75.0238 69 -75.3173 70 -75.3173 71 -75.3173 72 -75.3173 73 -74.8894 74 -74.8894 75 -74.8894 76 -74.8894 77 -75.0062 78 -75.0062 79 -75.0062 80 -75.0062 81 -75.1596 82 -75.1596 83 -75.1596 84 -75.1596 85 -75.1677 86 -75.1677 87 -39.1045 88 -39.1045 89 -38.8714 90 -38.8714 91 -38.0750 92 -38.0750 93 -39.1383 94 -39.1383 95 -38.3765 96 -38.3765 97 -38.3765 98 -38.3765 99 -39.0218 100 -39.0218 101 -39.0218 102 -39.0218 103 -38.2716 104 -38.2716 105 -38.2716 106 -38.2716 107 -38.6106 108 -38.6106 109 -38.6106 110 -38.6106 111 -38.8318 112 -38.8318 113 -38.8318 114 -38.8318 115 -38.4055 116 -38.4055 117 -38.4055 118 -38.4055 119 -38.7465 120 -38.7465 121 -38.7465 122 -38.7465 123 -38.3830 124 -38.3829 125 -38.3830 126 -38.3829 127 -38.7416 128 -38.7416 129 -38.8102 130 -38.8102 E-fermi : -0.3626 XC(G=0): -8.4253 alpha+bet : -7.5550 Fermi energy: -0.3626404659 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3927 2.00000 2 -28.3927 2.00000 3 -28.0408 2.00000 4 -28.0407 2.00000 5 -27.9710 2.00000 6 -27.9710 2.00000 7 -27.9652 2.00000 8 -27.9652 2.00000 9 -23.4745 2.00000 10 -23.4670 2.00000 11 -23.4122 2.00000 12 -23.4105 2.00000 13 -23.3786 2.00000 14 -23.3684 2.00000 15 -23.3273 2.00000 16 -23.3195 2.00000 17 -20.3331 2.00000 18 -20.3184 2.00000 19 -20.0615 2.00000 20 -20.0454 2.00000 21 -20.0155 2.00000 22 -20.0131 2.00000 23 -19.9350 2.00000 24 -19.9321 2.00000 25 -19.8352 2.00000 26 -19.8300 2.00000 27 -19.7937 2.00000 28 -19.7865 2.00000 29 -19.7297 2.00000 30 -19.7201 2.00000 31 -19.6977 2.00000 32 -19.6948 2.00000 33 -19.6521 2.00000 34 -19.6495 2.00000 35 -19.5983 2.00000 36 -19.5895 2.00000 37 -19.4637 2.00000 38 -19.4520 2.00000 39 -19.3186 2.00000 40 -19.2993 2.00000 41 -19.2962 2.00000 42 -19.2611 2.00000 43 -19.2547 2.00000 44 -19.2485 2.00000 45 -19.2382 2.00000 46 -19.2355 2.00000 47 -19.2333 2.00000 48 -19.2009 2.00000 49 -19.1911 2.00000 50 -19.1660 2.00000 51 -19.1560 2.00000 52 -19.1539 2.00000 53 -19.1484 2.00000 54 -19.1117 2.00000 55 -19.1112 2.00000 56 -19.1071 2.00000 57 -19.1048 2.00000 58 -19.0859 2.00000 59 -19.0656 2.00000 60 -19.0430 2.00000 61 -19.0137 2.00000 62 -18.9928 2.00000 63 -13.8102 2.00000 64 -13.8057 2.00000 65 -13.7771 2.00000 66 -13.7764 2.00000 67 -13.0980 2.00000 68 -13.0952 2.00000 69 -12.9683 2.00000 70 -12.9658 2.00000 71 -11.9184 2.00000 72 -11.9179 2.00000 73 -11.8761 2.00000 74 -11.8744 2.00000 75 -11.8629 2.00000 76 -11.8625 2.00000 77 -11.5952 2.00000 78 -11.5931 2.00000 79 -11.5463 2.00000 80 -11.5440 2.00000 81 -11.5350 2.00000 82 -11.5329 2.00000 83 -11.5249 2.00000 84 -11.5244 2.00000 85 -11.5039 2.00000 86 -11.5038 2.00000 87 -11.4727 2.00000 88 -11.4724 2.00000 89 -11.4518 2.00000 90 -11.4512 2.00000 91 -11.4475 2.00000 92 -11.4426 2.00000 93 -11.4278 2.00000 94 -11.4256 2.00000 95 -9.6462 2.00000 96 -9.4521 2.00000 97 -9.4173 2.00000 98 -9.3735 2.00000 99 -9.2381 2.00000 100 -9.1049 2.00000 101 -9.0115 2.00000 102 -8.9200 2.00000 103 -8.0159 2.00000 104 -7.9941 2.00000 105 -7.9427 2.00000 106 -7.9255 2.00000 107 -7.9056 2.00000 108 -7.8911 2.00000 109 -7.8681 2.00000 110 -7.8208 2.00000 111 -7.7782 2.00000 112 -7.7607 2.00000 113 -7.7520 2.00000 114 -7.7326 2.00000 115 -7.7176 2.00000 116 -7.6520 2.00000 117 -7.6388 2.00000 118 -7.6224 2.00000 119 -7.5741 2.00000 120 -7.5720 2.00000 121 -7.4216 2.00000 122 -7.3991 2.00000 123 -7.3369 2.00000 124 -7.1950 2.00000 125 -7.1856 2.00000 126 -7.1429 2.00000 127 -7.1314 2.00000 128 -7.0689 2.00000 129 -7.0051 2.00000 130 -6.9652 2.00000 131 -6.7974 2.00000 132 -6.7924 2.00000 133 -6.7791 2.00000 134 -6.7299 2.00000 135 -6.7106 2.00000 136 -6.6738 2.00000 137 -6.5993 2.00000 138 -6.5382 2.00000 139 -6.5340 2.00000 140 -6.4562 2.00000 141 -6.4227 2.00000 142 -6.3852 2.00000 143 -6.2980 2.00000 144 -6.2906 2.00000 145 -6.2043 2.00000 146 -6.1580 2.00000 147 -6.0288 2.00000 148 -5.9772 2.00000 149 -5.5759 2.00000 150 -5.5191 2.00000 151 -5.5184 2.00000 152 -5.4800 2.00000 153 -5.4567 2.00000 154 -5.4513 2.00000 155 -5.1858 2.00000 156 -5.1209 2.00000 157 -5.1159 2.00000 158 -4.8955 2.00000 159 -4.8742 2.00000 160 -4.8637 2.00000 161 -4.6788 2.00000 162 -4.6740 2.00000 163 -4.4606 2.00000 164 -4.4577 2.00000 165 -4.3384 2.00000 166 -4.3139 2.00000 167 -4.2788 2.00000 168 -4.2648 2.00000 169 -3.9384 2.00000 170 -3.8463 2.00000 171 -3.7472 2.00000 172 -3.7174 2.00000 173 -3.6971 2.00000 174 -3.6571 2.00000 175 -3.6037 2.00000 176 -3.5970 2.00000 177 -3.5930 2.00000 178 -3.5797 2.00000 179 -3.5648 2.00000 180 -3.5543 2.00000 181 -3.5384 2.00000 182 -3.4851 2.00000 183 -3.4045 2.00000 184 -3.3845 2.00000 185 -3.3420 2.00000 186 -3.3294 2.00000 187 -3.2888 2.00000 188 -3.2780 2.00000 189 -3.2437 2.00000 190 -3.2113 2.00000 191 -3.1908 2.00000 192 -3.1567 2.00000 193 -3.1469 2.00000 194 -3.1172 2.00000 195 -3.1165 2.00000 196 -3.0841 2.00000 197 -3.0592 2.00000 198 -3.0040 2.00000 199 -2.9761 2.00000 200 -2.9719 2.00000 201 -2.9277 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0.009082 12.17488 0.00000 9.10612 0.013136 0.000000 0.003717 6.94163 0.00000 0.44405 -0.013136 0.000000 -0.003717 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9324570297 eV energy without entropy= -688.9324570297 energy(sigma->0) = -688.93245703 d Force = 0.7237837E-04[ 0.336E-04, 0.111E-03] d Energy = 0.4169491E-04 0.307E-04 d Force =-0.5730567E+00[-0.573E+00,-0.573E+00] d Ewald =-0.1268483E-01-0.560E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4133470E-03 (-0.3242903E-01) number of electron 560.0000046 magnetization augmentation part 35.1794492 magnetization free energy = -0.676817240549E+03 energy without entropy= -0.676817240549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6551083E-03 (-0.7458852E-03) number of electron 560.0000046 magnetization augmentation part 35.1785225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 0.9032 free energy = -0.676817895657E+03 energy without entropy= -0.676817895657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3748194E-04 (-0.1272463E-04) number of electron 560.0000046 magnetization augmentation part 35.1779705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 1.0520 1.8799 free energy = -0.676817858175E+03 energy without entropy= -0.676817858175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.8528172E-05 (-0.9455631E-05) number of electron 560.0000046 magnetization augmentation part 35.1779705 magnetization free energy = -0.676817849647E+03 energy without entropy= -0.676817849647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6776 2 -35.6776 3 -35.3077 4 -35.3077 5 -35.2475 6 -35.2475 7 -35.2475 8 -35.2475 9 -39.2396 10 -40.2126 11 -39.1387 12 -39.1387 13 -39.0818 14 -39.0818 15 -39.0818 16 -39.0818 17 -95.0811 18 -95.0811 19 -95.0811 20 -95.0811 21 -94.9765 22 -94.9765 23 -94.9765 24 -94.9765 25 -94.1321 26 -94.1321 27 -94.2078 28 -94.2078 29 -93.3642 30 -93.3642 31 -93.3642 32 -93.3642 33 -74.5229 34 -74.5229 35 -74.5229 36 -74.5229 37 -74.5062 38 -74.5062 39 -74.5062 40 -74.5062 41 -74.5945 42 -74.5945 43 -74.5945 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0.009813 0.008962 6.29756 4.90101 6.81338 0.009027 -0.009813 0.008962 12.81865 4.90101 2.73571 -0.009027 -0.009813 -0.008962 13.09765 0.00000 7.79380 0.010368 -0.000000 -0.005777 6.01855 0.00000 1.75529 -0.010368 0.000000 0.005777 12.17624 0.00000 9.10410 0.011973 0.000000 -0.003506 6.93996 0.00000 0.44500 -0.011973 0.000000 0.003506 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9329844515 eV energy without entropy= -688.9329844515 energy(sigma->0) = -688.93298445 d Force = 0.4482820E-03[ 0.308E-03, 0.588E-03] d Energy = 0.5274217E-03-0.791E-04 d Force = 0.1381564E+01[ 0.138E+01, 0.138E+01] d Ewald = 0.1064238E+01 0.317E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000527 1 .order -0.000451 -0.000594 -0.000307 (g-gl).g = 0.154E-02 g.g = 0.148E-02 gl.gl = 0.180E-02 g(Force) = 0.120E-02 g(Stress)= 0.281E-03 ortho =-0.100E-03 gamma = 0.85679 trial = 0.42543 opt step = 0.56970 (harmonic = 0.87993) maximal distance =0.00296037 next E = -688.933039 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2176533E-03 (-0.3757522E-02) number of electron 560.0000046 magnetization augmentation part 35.1779840 magnetization free energy = -0.676818075829E+03 energy without entropy= -0.676818075829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7522960E-04 (-0.8762223E-04) number of electron 560.0000046 magnetization augmentation part 35.1777076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.676818151058E+03 energy without entropy= -0.676818151058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.3959685E-05 (-0.1515711E-05) number of electron 560.0000046 magnetization augmentation part 35.1777076 magnetization free energy = -0.676818147098E+03 energy without entropy= -0.676818147098E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6776 2 -35.6776 3 -35.3080 4 -35.3080 5 -35.2477 6 -35.2477 7 -35.2477 8 -35.2477 9 -39.2388 10 -40.2130 11 -39.1393 12 -39.1393 13 -39.0816 14 -39.0816 15 -39.0816 16 -39.0816 17 -95.0810 18 -95.0810 19 -95.0810 20 -95.0810 21 -94.9766 22 -94.9766 23 -94.9766 24 -94.9766 25 -94.1328 26 -94.1328 27 -94.2081 28 -94.2081 29 -93.3644 30 -93.3644 31 -93.3644 32 -93.3644 33 -74.5215 34 -74.5215 35 -74.5215 36 -74.5215 37 -74.5065 38 -74.5065 39 -74.5065 40 -74.5065 41 -74.5937 42 -74.5937 43 -74.5937 44 -74.5937 45 -74.7318 46 -74.7318 47 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0.009820 0.009821 0.009539 6.29766 4.90116 6.81294 0.009820 -0.009821 0.009539 12.81845 4.90116 2.73579 -0.009820 -0.009821 -0.009539 13.09806 0.00000 7.79291 0.006547 -0.000000 -0.004492 6.01805 0.00000 1.75581 -0.006547 -0.000000 0.004492 12.17671 0.00000 9.10341 0.011577 -0.000000 -0.005651 6.93940 0.00000 0.44532 -0.011577 -0.000000 0.005651 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9331137902 eV energy without entropy= -688.9331137902 energy(sigma->0) = -688.93311379 d Force = 0.1102423E-03[ 0.116E-03, 0.104E-03] d Energy = 0.1293387E-03-0.191E-04 d Force = 0.4687315E+00[ 0.469E+00, 0.469E+00] d Ewald = 0.3611170E+00 0.108E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2483546E-03 (-0.1476312E-01) number of electron 560.0000045 magnetization augmentation part 35.1776323 magnetization free energy = -0.676818399413E+03 energy without entropy= -0.676818399413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2877775E-03 (-0.3317042E-03) number of electron 560.0000045 magnetization augmentation part 35.1771185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 0.9222 free energy = -0.676818687190E+03 energy without entropy= -0.676818687190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1611333E-04 (-0.5875411E-05) number of electron 560.0000045 magnetization augmentation part 35.1768089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 1.0536 1.8946 free energy = -0.676818671077E+03 energy without entropy= -0.676818671077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3314752E-05 (-0.4200738E-05) number of electron 560.0000045 magnetization augmentation part 35.1768089 magnetization free energy = -0.676818667762E+03 energy without entropy= -0.676818667762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6775 2 -35.6775 3 -35.3086 4 -35.3086 5 -35.2476 6 -35.2476 7 -35.2476 8 -35.2476 9 -39.2370 10 -40.2143 11 -39.1410 12 -39.1410 13 -39.0812 14 -39.0812 15 -39.0812 16 -39.0812 17 -95.0806 18 -95.0806 19 -95.0806 20 -95.0806 21 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in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1107.23845 1107.23845 1107.23845 Ewald -4995.27956 -7983.42268 -7592.13616 -0.00000 0.00000 482.27446 Hartree 5966.90585 3995.54080 4364.95030 -0.00003 0.00003 330.00611 E(xc) -2506.66382 -2512.06001 -2511.07727 0.00015 0.00002 1.47472 Local -9134.65885 -4413.23536 -5119.66647 0.00126 -0.00000 -782.41377 n-local -685.82779 -695.00145 -691.27757 0.00218 0.00031 -2.08239 augment 153.59002 168.30665 164.73934 -0.00089 0.00041 -1.08282 Kinetic 10104.37677 10342.40982 10286.56486 0.06875 0.00384 -27.84217 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.33807 -9.63797 -9.01799 0.00000 -0.00000 -0.29053 ------------------------------------------------------------------------------------- Total 0.34301 0.13824 0.31749 0.00000 0.00000 0.04363 in kB 0.35240 0.14202 0.32618 0.00000 0.00000 0.04482 external pressure = 0.27 kB Pullay 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0.002706 -0.004212 -0.000019 15.31405 2.00396 6.37515 -0.002706 -0.004212 0.000019 25.31206 6.06767 6.31537 -0.002706 0.004212 0.000019 13.79985 6.06767 3.11308 0.002706 0.004212 -0.000019 22.81605 3.17015 2.67618 -0.011640 0.010087 -0.010786 16.29585 3.17015 6.75228 0.011640 0.010087 0.010786 6.29785 4.90148 6.81205 0.011640 -0.010087 0.010786 12.81805 4.90148 2.73595 -0.011640 -0.010087 -0.010786 13.09887 0.00000 7.79114 -0.000425 -0.000000 -0.002376 6.01703 0.00000 1.75686 0.000425 -0.000000 0.002376 12.17763 0.00000 9.10204 0.010929 -0.000000 -0.010876 6.93826 0.00000 0.44596 -0.010929 -0.000000 0.010876 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9332982386 eV energy without entropy= -688.9332982386 energy(sigma->0) = -688.93329824 d Force = 0.1612171E-03[ 0.904E-04, 0.232E-03] d Energy = 0.1844484E-03-0.232E-04 d Force = 0.9377223E+00[ 0.938E+00, 0.938E+00] d Ewald = 0.7225322E+00 0.215E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1925935E-02 (-0.3793741E-01) number of electron 560.0000043 magnetization augmentation part 35.1797115 magnetization free energy = -0.676820597012E+03 energy without entropy= -0.676820597012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7172277E-03 (-0.9267859E-03) number of electron 560.0000043 magnetization augmentation part 35.1740004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9958 0.9958 free energy = -0.676821314240E+03 energy without entropy= -0.676821314240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5950390E-04 (-0.2041305E-04) number of electron 560.0000043 magnetization augmentation part 35.1722380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 1.0647 1.8651 free energy = -0.676821254736E+03 energy without entropy= -0.676821254736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1405264E-04 (-0.1099901E-04) number of electron 560.0000043 magnetization augmentation part 35.1726766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 2.2281 1.0246 1.0246 free energy = -0.676821240683E+03 energy without entropy= -0.676821240683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.6981500E-06 (-0.1890793E-05) number of electron 560.0000043 magnetization augmentation part 35.1726766 magnetization free energy = -0.676821239985E+03 energy without entropy= -0.676821239985E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6784 2 -35.6784 3 -35.3104 4 -35.3104 5 -35.2482 6 -35.2482 7 -35.2482 8 -35.2482 9 -39.2460 10 -40.2133 11 -39.1384 12 -39.1384 13 -39.0835 14 -39.0835 15 -39.0835 16 -39.0835 17 -95.0827 18 -95.0827 19 -95.0827 20 -95.0827 21 -94.9790 22 -94.9790 23 -94.9790 24 -94.9790 25 -94.1357 26 -94.1357 27 -94.2090 28 -94.2090 29 -93.3662 30 -93.3661 31 -93.3662 32 -93.3661 33 -74.5259 34 -74.5259 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0.00000 6.42389 -0.013613 0.000000 -0.005803 9.95026 0.00000 6.77824 0.040009 0.000000 -0.017688 9.16667 0.00000 2.76945 -0.040009 0.000000 0.017688 3.74388 2.77024 6.25159 -0.007810 -0.007317 0.005644 15.37304 2.77024 3.29610 0.007810 -0.007317 -0.005644 25.37166 5.30240 3.23619 0.007810 0.007317 -0.005644 13.74250 5.30240 6.19167 -0.007810 0.007317 0.005644 20.48868 5.80841 1.62006 0.005323 -0.003003 -0.009872 18.62548 5.80841 7.80781 -0.005323 -0.003003 0.009872 8.62687 2.26423 7.86772 -0.005323 0.003003 0.009872 10.49006 2.26423 1.67997 0.005323 0.003003 -0.009872 19.77520 2.07754 6.42268 0.019700 -0.001129 -0.004255 19.33896 2.07754 3.00518 -0.019700 -0.001129 0.004255 9.34035 5.99510 3.06509 -0.019700 0.001129 0.004255 9.77658 5.99510 6.48260 0.019700 0.001129 -0.004255 3.65357 2.97247 3.29639 -0.014491 0.002278 -0.007696 15.46336 2.97247 6.25130 0.014491 0.002278 0.007696 25.46197 5.10018 6.19139 0.014491 -0.002278 0.007696 13.65219 5.10018 3.23648 -0.014491 -0.002278 -0.007696 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0.002626 -0.002695 0.001556 22.81666 3.17084 2.67627 0.011550 0.003341 0.002481 16.29750 3.17084 6.75160 -0.011550 0.003341 -0.002481 6.29888 4.90180 6.81151 -0.011550 -0.003341 -0.002481 12.81805 4.90180 2.73618 0.011550 -0.003341 0.002481 13.10093 0.00000 7.78913 -0.005542 0.000000 0.001122 6.01600 0.00000 1.75856 0.005542 0.000000 -0.001122 12.18010 0.00000 9.10046 0.011111 0.000000 0.006654 6.93683 0.00000 0.44723 -0.011111 0.000000 -0.006654 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9338020597 eV energy without entropy= -688.9338020597 energy(sigma->0) = -688.93380206 d Force = 0.4525229E-03[-0.365E-04, 0.942E-03] d Energy = 0.5038211E-03-0.513E-04 d Force = 0.2203716E+01[ 0.220E+01, 0.220E+01] d Ewald = 0.9110186E+00 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000504 1 .order -0.000457 -0.000977 0.000064 (g-gl).g = 0.119E-02 g.g = 0.168E-02 gl.gl = 0.148E-02 g(Force) = 0.159E-02 g(Stress)= 0.896E-04 ortho = 0.289E-03 gamma = 0.80487 trial = 0.51199 opt step = 0.48699 (harmonic = 0.48053) maximal distance =0.00213670 next E = -688.933804 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1027170E-03 (-0.8970470E-04) number of electron 560.0000043 magnetization augmentation part 35.1729267 magnetization free energy = -0.676821137966E+03 energy without entropy= -0.676821137966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.6054834E-06 (-0.1943322E-05) number of electron 560.0000043 magnetization augmentation part 35.1729267 magnetization free energy = -0.676821138571E+03 energy without entropy= -0.676821138571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6784 2 -35.6784 3 -35.3103 4 -35.3103 5 -35.2481 6 -35.2481 7 -35.2481 8 -35.2481 9 -39.2463 10 -40.2131 11 -39.1382 12 -39.1382 13 -39.0835 14 -39.0835 15 -39.0835 16 -39.0835 17 -95.0827 18 -95.0827 19 -95.0827 20 -95.0827 21 -94.9789 22 -94.9789 23 -94.9789 24 -94.9789 25 -94.1355 26 -94.1355 27 -94.2088 28 -94.2088 29 -93.3662 30 -93.3662 31 -93.3662 32 -93.3662 33 -74.5255 34 -74.5255 35 -74.5255 36 -74.5255 37 -74.5080 38 -74.5080 39 -74.5080 40 -74.5080 41 -74.5952 42 -74.5952 43 -74.5952 44 -74.5952 45 -74.7373 46 -74.7373 47 -74.7373 48 -74.7373 49 -74.7102 50 -74.7102 51 -74.7102 52 -74.7102 53 -74.6005 54 -74.6005 55 -74.6005 56 -74.6005 57 -74.6408 58 -74.6408 59 -74.6408 60 -74.6408 61 -74.2868 62 -74.2868 63 -74.2868 64 -74.2868 65 -75.5942 66 -75.5942 67 -75.0257 68 -75.0257 69 -75.3172 70 -75.3172 71 -75.3172 72 -75.3172 73 -74.8916 74 -74.8916 75 -74.8916 76 -74.8916 77 -75.0030 78 -75.0030 79 -75.0030 80 -75.0030 81 -75.1577 82 -75.1577 83 -75.1577 84 -75.1577 85 -75.1741 86 -75.1741 87 -39.0987 88 -39.0987 89 -38.8653 90 -38.8653 91 -38.0666 92 -38.0666 93 -39.1452 94 -39.1452 95 -38.3754 96 -38.3754 97 -38.3754 98 -38.3754 99 -39.0174 100 -39.0174 101 -39.0174 102 -39.0174 103 -38.2710 104 -38.2710 105 -38.2710 106 -38.2710 107 -38.6140 108 -38.6140 109 -38.6140 110 -38.6140 111 -38.8219 112 -38.8219 113 -38.8219 114 -38.8219 115 -38.4030 116 -38.4031 117 -38.4030 118 -38.4031 119 -38.7449 120 -38.7449 121 -38.7449 122 -38.7449 123 -38.3758 124 -38.3757 125 -38.3758 126 -38.3757 127 -38.7384 128 -38.7384 129 -38.8174 130 -38.8174 E-fermi : -0.3697 XC(G=0): -8.4246 alpha+bet : -7.5532 Fermi energy: -0.3697101089 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3931 2.00000 2 -28.3931 2.00000 3 -28.0438 2.00000 4 -28.0438 2.00000 5 -27.9717 2.00000 6 -27.9716 2.00000 7 -27.9658 2.00000 8 -27.9658 2.00000 9 -23.4695 2.00000 10 -23.4620 2.00000 11 -23.4070 2.00000 12 -23.4054 2.00000 13 -23.3758 2.00000 14 -23.3657 2.00000 15 -23.3246 2.00000 16 -23.3169 2.00000 17 -20.3290 2.00000 18 -20.3140 2.00000 19 -20.0616 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0.007902 3.01050 0.00000 9.05628 0.000949 0.000000 -0.001359 16.10638 0.00000 0.49142 -0.000949 0.000000 0.001359 23.10400 4.94988 8.04528 -0.000076 0.001845 -0.003294 16.01005 4.94988 1.38261 0.000076 0.001845 0.003294 6.01146 3.12271 1.44252 0.000076 -0.001845 0.003294 13.10541 3.12271 8.10519 -0.000076 -0.001845 -0.003294 9.55844 0.00000 4.77385 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.55915 4.03630 4.80381 0.000000 0.000000 -0.000000 14.55773 4.03630 4.74390 0.000000 0.000000 -0.000000 19.78782 3.94582 2.28643 -0.005536 0.006900 -0.002085 19.32623 3.94582 7.14146 0.005536 0.006900 0.002085 9.32764 4.12677 7.20137 0.005536 -0.006900 0.002085 9.78923 4.12677 2.34634 -0.005536 -0.006900 -0.002085 21.45868 5.26384 4.87969 0.018949 -0.007883 0.002078 17.65538 5.26384 4.54820 -0.018949 -0.007883 -0.002078 7.65679 2.80875 4.60811 -0.018949 0.007883 -0.002078 11.46009 2.80875 4.93960 0.018949 0.007883 0.002078 17.15420 2.71534 9.34970 0.004103 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0.006188 -0.007988 0.004548 20.91147 5.00908 6.23502 0.005085 0.006448 -0.004322 18.20258 5.00908 3.19288 -0.005085 0.006448 0.004322 8.20399 3.06351 3.25278 -0.005085 -0.006448 0.004322 10.91289 3.06351 6.29492 0.005085 -0.006448 -0.004322 21.00727 6.60748 4.36859 0.000869 0.009139 -0.004512 18.10678 6.60748 5.05930 -0.000869 0.009139 0.004512 8.10819 1.46511 5.11921 -0.000869 -0.009139 0.004512 11.00869 1.46511 4.42849 0.000869 -0.009139 -0.004512 20.56608 1.33907 9.42571 0.001396 0.008222 -0.000495 18.54797 1.33907 0.00218 -0.001396 0.008222 0.000495 8.54938 6.73352 0.06209 -0.001396 -0.008222 0.000495 10.56750 6.73352 9.48562 0.001396 -0.008222 -0.000495 21.51370 3.07189 1.46022 -0.000015 0.006098 -0.005954 17.60035 3.07189 7.96768 0.000015 0.006098 0.005954 7.60177 5.00071 8.02758 0.000015 -0.006098 0.005954 11.51511 5.00071 1.52012 -0.000015 -0.006098 -0.005954 22.94957 5.33729 4.96522 -0.016034 -0.001435 -0.000446 16.16448 5.33729 4.46267 0.016034 -0.001435 0.000446 6.16589 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19.33891 2.07755 3.00519 -0.018210 -0.000869 0.004162 9.34032 5.99504 3.06509 -0.018210 0.000869 0.004162 9.77656 5.99504 6.48261 0.018210 0.000869 -0.004162 3.65358 2.97246 3.29634 -0.013425 0.002207 -0.006468 15.46330 2.97246 6.25136 0.013425 0.002207 0.006468 25.46188 5.10013 6.19146 0.013425 -0.002207 0.006468 13.65217 5.10013 3.23644 -0.013425 -0.002207 -0.006468 12.16758 0.00000 8.11948 0.019105 0.000000 -0.009126 6.94930 0.00000 1.42823 -0.019105 0.000000 0.009126 1.96042 0.00000 2.62757 -0.021020 0.000000 0.012067 17.15646 0.00000 6.92014 0.021020 0.000000 -0.012067 1.41534 0.00000 4.07141 -0.001739 0.000000 0.000728 17.70153 0.00000 5.47630 0.001739 0.000000 -0.000728 10.85251 0.00000 7.21798 -0.003437 -0.000000 -0.008116 8.26437 0.00000 2.32972 0.003437 0.000000 0.008116 9.33498 0.00000 7.53039 -0.010724 0.000000 0.023674 9.78190 0.00000 2.01732 0.010724 0.000000 -0.023674 4.36545 2.43897 6.97214 -0.002752 0.004448 -0.001148 14.75143 2.43897 2.57556 0.002752 0.004448 0.001148 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-0.007515 -0.002953 20.04608 1.38303 2.98181 0.001445 -0.007515 0.002953 10.04749 6.68956 3.04171 0.001445 0.007515 0.002953 9.06938 6.68956 6.50599 -0.001445 0.007515 -0.002953 3.80108 2.00382 3.17335 0.002564 0.002346 0.001534 15.31580 2.00382 6.37435 -0.002564 0.002346 -0.001534 25.31439 6.06877 6.31445 -0.002564 -0.002346 -0.001534 13.79967 6.06877 3.11345 0.002564 -0.002346 0.001534 22.81663 3.17081 2.67626 0.010373 0.003645 0.001868 16.29742 3.17081 6.75163 -0.010373 0.003645 -0.001868 6.29883 4.90178 6.81154 -0.010373 -0.003645 -0.001868 12.81805 4.90178 2.73617 0.010373 -0.003645 0.001868 13.10083 0.00000 7.78923 -0.005119 0.000000 0.000862 6.01605 0.00000 1.75848 0.005119 0.000000 -0.000862 12.17998 0.00000 9.10054 0.011247 0.000000 0.006017 6.93690 0.00000 0.44716 -0.011247 -0.000000 -0.006017 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9338016430 eV energy without entropy= -688.9338016430 energy(sigma->0) = -688.93380164 d Force = 0.2103181E-06[-0.136E-05, 0.178E-05] d Energy =-0.4166648E-06 0.627E-06 d Force =-0.1075678E+00[-0.108E+00,-0.108E+00] d Ewald =-0.4445380E-01-0.631E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1310827E-02 (-0.3432010E-01) number of electron 560.0000042 magnetization augmentation part 35.1778538 magnetization free energy = -0.676822448793E+03 energy without entropy= -0.676822448793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6420550E-03 (-0.8079412E-03) number of electron 560.0000042 magnetization augmentation part 35.1733144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8657 0.8657 free energy = -0.676823090848E+03 energy without entropy= -0.676823090848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4210451E-04 (-0.1554320E-04) number of electron 560.0000042 magnetization augmentation part 35.1724125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 1.0521 1.6704 free energy = -0.676823048744E+03 energy without entropy= -0.676823048744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1231507E-04 (-0.1047459E-04) number of electron 560.0000042 magnetization augmentation part 35.1728787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.0852 0.9523 0.9523 free energy = -0.676823036429E+03 energy without entropy= -0.676823036429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1259978E-06 (-0.1765879E-05) number of electron 560.0000042 magnetization augmentation part 35.1728787 magnetization free energy = -0.676823036303E+03 energy without entropy= -0.676823036303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6789 2 -35.6789 3 -35.3121 4 -35.3121 5 -35.2487 6 -35.2487 7 -35.2487 8 -35.2487 9 -39.2499 10 -40.2146 11 -39.1397 12 -39.1397 13 -39.0858 14 -39.0858 15 -39.0858 16 -39.0858 17 -95.0837 18 -95.0837 19 -95.0837 20 -95.0837 21 -94.9794 22 -94.9794 23 -94.9794 24 -94.9794 25 -94.1365 26 -94.1365 27 -94.2079 28 -94.2079 29 -93.3668 30 -93.3668 31 -93.3668 32 -93.3668 33 -74.5248 34 -74.5248 35 -74.5248 36 -74.5248 37 -74.5102 38 -74.5102 39 -74.5102 40 -74.5102 41 -74.5961 42 -74.5961 43 -74.5961 44 -74.5961 45 -74.7387 46 -74.7387 47 -74.7387 48 -74.7387 49 -74.7125 50 -74.7125 51 -74.7125 52 -74.7125 53 -74.6006 54 -74.6006 55 -74.6006 56 -74.6006 57 -74.6405 58 -74.6405 59 -74.6405 60 -74.6405 61 -74.2878 62 -74.2878 63 -74.2878 64 -74.2878 65 -75.5939 66 -75.5939 67 -75.0290 68 -75.0290 69 -75.3173 70 -75.3173 71 -75.3173 72 -75.3173 73 -74.8943 74 -74.8943 75 -74.8943 76 -74.8943 77 -75.0018 78 -75.0018 79 -75.0018 80 -75.0018 81 -75.1573 82 -75.1573 83 -75.1573 84 -75.1573 85 -75.1766 86 -75.1766 87 -39.0947 88 -39.0947 89 -38.8619 90 -38.8619 91 -38.0735 92 -38.0735 93 -39.1465 94 -39.1465 95 -38.3761 96 -38.3761 97 -38.3761 98 -38.3761 99 -39.0169 100 -39.0169 101 -39.0169 102 -39.0169 103 -38.2739 104 -38.2739 105 -38.2739 106 -38.2739 107 -38.6187 108 -38.6187 109 -38.6187 110 -38.6187 111 -38.8235 112 -38.8236 113 -38.8235 114 -38.8236 115 -38.3994 116 -38.3995 117 -38.3994 118 -38.3995 119 -38.7427 120 -38.7427 121 -38.7427 122 -38.7427 123 -38.3744 124 -38.3743 125 -38.3744 126 -38.3743 127 -38.7459 128 -38.7459 129 -38.8200 130 -38.8200 E-fermi : -0.3720 XC(G=0): -8.4241 alpha+bet : -7.5522 Fermi energy: -0.3720130387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3937 2.00000 2 -28.3937 2.00000 3 -28.0456 2.00000 4 -28.0455 2.00000 5 -27.9722 2.00000 6 -27.9722 2.00000 7 -27.9664 2.00000 8 -27.9663 2.00000 9 -23.4694 2.00000 10 -23.4619 2.00000 11 -23.4070 2.00000 12 -23.4053 2.00000 13 -23.3767 2.00000 14 -23.3665 2.00000 15 -23.3255 2.00000 16 -23.3178 2.00000 17 -20.3270 2.00000 18 -20.3120 2.00000 19 -20.0647 2.00000 20 -20.0491 2.00000 21 -20.0109 2.00000 22 -20.0084 2.00000 23 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3.25270 -0.002025 -0.007587 0.013366 10.91352 3.06392 6.29518 0.002025 -0.007587 -0.013366 21.00739 6.60846 4.36866 -0.002829 0.003204 -0.003206 18.10673 6.60846 5.05932 0.002829 0.003204 0.003206 8.10812 1.46495 5.11927 0.002829 -0.003204 0.003206 11.00878 1.46495 4.42861 -0.002829 -0.003204 -0.003206 20.56586 1.33916 9.42602 0.005681 0.007548 0.003498 18.54827 1.33916 0.00196 -0.005681 0.007548 -0.003498 8.54965 6.73425 0.06191 -0.005681 -0.007548 -0.003498 10.56724 6.73425 9.48597 0.005681 -0.007548 0.003498 21.51378 3.07253 1.46035 -0.000251 0.000085 -0.008369 17.60035 3.07253 7.96762 0.000251 0.000085 0.008369 7.60173 5.00088 8.02758 0.000251 -0.000085 0.008369 11.51516 5.00088 1.52031 -0.000251 -0.000085 -0.008369 22.94944 5.33784 4.96445 -0.011042 -0.000784 0.000161 16.16469 5.33784 4.46353 0.011042 -0.000784 -0.000161 6.16607 2.73557 4.52348 0.011042 0.000784 -0.000161 12.95083 2.73557 5.02440 -0.011042 0.000784 0.000161 3.43431 2.68359 0.12810 -0.008112 -0.006825 -0.001219 15.68258 2.68359 9.41978 0.008112 -0.006825 0.001219 25.68120 5.38982 9.35983 0.008112 0.006825 0.001219 13.43293 5.38982 0.06815 -0.008112 0.006825 -0.001219 1.10606 0.00000 3.12575 0.027283 0.000000 0.008956 18.01083 0.00000 6.42213 -0.027283 -0.000000 -0.008956 9.95102 0.00000 6.77911 0.015416 -0.000000 -0.027139 9.16587 0.00000 2.76878 -0.015416 0.000000 0.027139 3.74292 2.77117 6.25271 -0.002768 -0.002933 0.001759 15.37397 2.77117 3.29518 0.002768 -0.002933 -0.001759 25.37259 5.30224 3.23522 0.002768 0.002933 -0.001759 13.74154 5.30224 6.19275 -0.002768 0.002933 0.001759 20.48806 5.80881 1.61967 -0.000613 -0.005864 -0.012945 18.62607 5.80881 7.80831 0.000613 -0.005864 0.012945 8.62746 2.26460 7.86826 0.000613 0.005864 0.012945 10.48944 2.26460 1.67962 -0.000613 0.005864 -0.012945 19.77553 2.07737 6.42258 0.002571 0.005110 -0.001211 19.33860 2.07737 3.00540 -0.002571 0.005110 0.001211 9.33998 5.99604 3.06535 -0.002571 -0.005110 0.001211 9.77692 5.99604 6.48253 0.002571 -0.005110 -0.001211 3.65290 2.97251 3.29718 -0.013486 -0.000868 -0.008808 15.46399 2.97251 6.25070 0.013486 -0.000868 0.008808 25.46261 5.10091 6.19075 0.013486 0.000868 0.008808 13.65152 5.10091 3.23723 -0.013486 0.000868 -0.008808 12.16940 0.00000 8.11858 -0.000156 0.000000 -0.003101 6.94749 0.00000 1.42931 0.000156 0.000000 0.003101 1.96002 0.00000 2.62964 -0.031922 0.000000 0.016750 17.15688 0.00000 6.91824 0.031922 -0.000000 -0.016750 1.41511 0.00000 4.07355 -0.005866 0.000000 -0.006164 17.70179 0.00000 5.47434 0.005866 -0.000000 0.006164 10.85346 0.00000 7.21755 0.004935 0.000000 0.002891 8.26343 0.00000 2.33033 -0.004935 0.000000 -0.002891 9.33551 0.00000 7.53128 -0.000477 0.000000 0.019886 9.78138 0.00000 2.01660 0.000477 0.000000 -0.019886 4.36561 2.43974 6.97220 -0.006932 0.002136 -0.000602 14.75128 2.43974 2.57569 0.006932 0.002136 0.000602 24.74990 5.63367 2.51573 0.006932 -0.002136 0.000602 14.36423 5.63367 6.91224 -0.006932 -0.002136 -0.000602 3.14116 2.02161 6.04393 0.009784 0.005044 0.001416 15.97574 2.02161 3.50395 -0.009784 0.005044 -0.001416 25.97435 6.05180 3.44400 -0.009784 -0.005044 -0.001416 13.13978 6.05180 5.98398 0.009784 -0.005044 0.001416 21.41232 5.79312 1.26391 -0.008054 0.001842 0.002716 17.70181 5.79312 8.16407 0.008054 0.001842 -0.002716 7.70319 2.28029 8.22402 0.008054 -0.001842 -0.002716 11.41371 2.28029 1.32386 -0.008054 -0.001842 0.002716 20.58358 6.26686 2.48602 0.000879 0.004928 0.009479 18.53055 6.26686 6.94195 -0.000879 0.004928 -0.009479 8.53193 1.80655 7.00191 -0.000879 -0.004928 -0.009479 10.58497 1.80655 2.54597 0.000879 -0.004928 0.009479 20.62163 1.60477 6.29105 -0.010437 -0.001086 -0.008141 18.49250 1.60477 3.13692 0.010437 -0.001086 0.008141 8.49389 6.46864 3.19688 0.010437 0.001086 0.008141 10.62301 6.46864 6.35100 -0.010437 0.001086 -0.008141 19.06785 1.38305 6.44481 0.005372 -0.003529 -0.002800 20.04628 1.38305 2.98316 -0.005372 -0.003529 0.002800 10.04766 6.69036 3.04311 -0.005372 0.003529 0.002800 9.06923 6.69036 6.50477 0.005372 0.003529 -0.002800 3.80024 2.00371 3.17399 0.001057 0.008591 0.001989 15.31665 2.00371 6.37389 -0.001057 0.008591 -0.001989 25.31527 6.06970 6.31394 -0.001057 -0.008591 -0.001989 13.79886 6.06970 3.11404 0.001057 -0.008591 0.001989 22.81625 3.17147 2.67665 0.014009 0.000886 0.003749 16.29788 3.17147 6.75132 -0.014009 0.000886 -0.003749 6.29926 4.90194 6.81128 -0.014009 -0.000886 -0.003749 12.81763 4.90194 2.73661 0.014009 -0.000886 0.003749 13.10196 0.00000 7.78779 0.012801 0.000000 -0.002995 6.01493 0.00000 1.76010 -0.012801 0.000000 0.002995 12.18188 0.00000 9.09964 0.012018 -0.000000 0.005211 6.93502 0.00000 0.44824 -0.012018 0.000000 -0.005211 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9341790405 eV energy without entropy= -688.9341790405 energy(sigma->0) = -688.93417904 d Force = 0.3771289E-03[ 0.234E-03, 0.520E-03] d Energy = 0.3773975E-03-0.269E-06 d Force = 0.4686439E+00[ 0.469E+00, 0.468E+00] d Ewald =-0.5700523E+00 0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000377 1 .order -0.000368 -0.000517 -0.000220 (g-gl).g = 0.171E-02 g.g = 0.115E-02 gl.gl = 0.168E-02 g(Force) = 0.109E-02 g(Stress)= 0.515E-04 ortho =-0.325E-05 gamma = 1.01773 trial = 0.45217 opt step = 0.78618 (harmonic = 0.78618) maximal distance =0.00353815 next E = -688.934251 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8917949E-03 (-0.1871320E-01) number of electron 560.0000041 magnetization augmentation part 35.1762939 magnetization free energy = -0.676823928224E+03 energy without entropy= -0.676823928224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3532775E-03 (-0.4426842E-03) number of electron 560.0000041 magnetization augmentation part 35.1729713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 0.8779 free energy = -0.676824281501E+03 energy without entropy= -0.676824281501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2245968E-04 (-0.8361947E-05) number of electron 560.0000041 magnetization augmentation part 35.1723702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 1.0365 1.7355 free energy = -0.676824259041E+03 energy without entropy= -0.676824259041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6020571E-05 (-0.5891894E-05) number of electron 560.0000041 magnetization augmentation part 35.1723702 magnetization free energy = -0.676824253021E+03 energy without entropy= -0.676824253021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6793 2 -35.6793 3 -35.3135 4 -35.3135 5 -35.2491 6 -35.2491 7 -35.2491 8 -35.2491 9 -39.2528 10 -40.2156 11 -39.1409 12 -39.1409 13 -39.0875 14 -39.0876 15 -39.0875 16 -39.0876 17 -95.0846 18 -95.0846 19 -95.0846 20 -95.0846 21 -94.9798 22 -94.9798 23 -94.9798 24 -94.9798 25 -94.1372 26 -94.1372 27 -94.2074 28 -94.2074 29 -93.3673 30 -93.3673 31 -93.3673 32 -93.3673 33 -74.5252 34 -74.5252 35 -74.5252 36 -74.5252 37 -74.5116 38 -74.5116 39 -74.5116 40 -74.5116 41 -74.5969 42 -74.5969 43 -74.5969 44 -74.5969 45 -74.7395 46 -74.7395 47 -74.7395 48 -74.7395 49 -74.7139 50 -74.7139 51 -74.7139 52 -74.7139 53 -74.6003 54 -74.6003 55 -74.6003 56 -74.6003 57 -74.6406 58 -74.6406 59 -74.6406 60 -74.6406 61 -74.2884 62 -74.2884 63 -74.2884 64 -74.2884 65 -75.5938 66 -75.5938 67 -75.0315 68 -75.0315 69 -75.3173 70 -75.3173 71 -75.3173 72 -75.3173 73 -74.8959 74 -74.8959 75 -74.8959 76 -74.8959 77 -75.0009 78 -75.0009 79 -75.0009 80 -75.0009 81 -75.1570 82 -75.1570 83 -75.1570 84 -75.1570 85 -75.1784 86 -75.1784 87 -39.0916 88 -39.0916 89 -38.8596 90 -38.8596 91 -38.0788 92 -38.0788 93 -39.1473 94 -39.1473 95 -38.3765 96 -38.3765 97 -38.3765 98 -38.3765 99 -39.0166 100 -39.0166 101 -39.0166 102 -39.0166 103 -38.2761 104 -38.2761 105 -38.2761 106 -38.2761 107 -38.6221 108 -38.6221 109 -38.6221 110 -38.6221 111 -38.8248 112 -38.8248 113 -38.8248 114 -38.8248 115 -38.3966 116 -38.3967 117 -38.3966 118 -38.3967 119 -38.7410 120 -38.7411 121 -38.7410 122 -38.7411 123 -38.3733 124 -38.3732 125 -38.3733 126 -38.3732 127 -38.7517 128 -38.7517 129 -38.8217 130 -38.8217 E-fermi : -0.3737 XC(G=0): -8.4236 alpha+bet : -7.5515 Fermi energy: -0.3737014959 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3941 2.00000 2 -28.3941 2.00000 3 -28.0469 2.00000 4 -28.0468 2.00000 5 -27.9726 2.00000 6 -27.9726 2.00000 7 -27.9668 2.00000 8 -27.9667 2.00000 9 -23.4693 2.00000 10 -23.4619 2.00000 11 -23.4069 2.00000 12 -23.4053 2.00000 13 -23.3773 2.00000 14 -23.3672 2.00000 15 -23.3262 2.00000 16 -23.3184 2.00000 17 -20.3257 2.00000 18 -20.3106 2.00000 19 -20.0670 2.00000 20 -20.0515 2.00000 21 -20.0103 2.00000 22 -20.0077 2.00000 23 -19.9304 2.00000 24 -19.9275 2.00000 25 -19.8291 2.00000 26 -19.8235 2.00000 27 -19.7882 2.00000 28 -19.7808 2.00000 29 -19.7352 2.00000 30 -19.7268 2.00000 31 -19.6933 2.00000 32 -19.6896 2.00000 33 -19.6558 2.00000 34 -19.6454 2.00000 35 -19.5888 2.00000 36 -19.5803 2.00000 37 -19.4682 2.00000 38 -19.4565 2.00000 39 -19.3189 2.00000 40 -19.2981 2.00000 41 -19.2968 2.00000 42 -19.2596 2.00000 43 -19.2537 2.00000 44 -19.2475 2.00000 45 -19.2364 2.00000 46 -19.2336 2.00000 47 -19.2314 2.00000 48 -19.2009 2.00000 49 -19.1907 2.00000 50 -19.1643 2.00000 51 -19.1533 2.00000 52 -19.1513 2.00000 53 -19.1449 2.00000 54 -19.1088 2.00000 55 -19.1084 2.00000 56 -19.1052 2.00000 57 -19.1018 2.00000 58 -19.0839 2.00000 59 -19.0701 2.00000 60 -19.0489 2.00000 61 -19.0190 2.00000 62 -18.9990 2.00000 63 -13.8102 2.00000 64 -13.8053 2.00000 65 -13.7837 2.00000 66 -13.7825 2.00000 67 -13.1006 2.00000 68 -13.0978 2.00000 69 -12.9714 2.00000 70 -12.9689 2.00000 71 -11.9199 2.00000 72 -11.9194 2.00000 73 -11.8774 2.00000 74 -11.8757 2.00000 75 -11.8643 2.00000 76 -11.8639 2.00000 77 -11.6012 2.00000 78 -11.5992 2.00000 79 -11.5495 2.00000 80 -11.5479 2.00000 81 -11.5400 2.00000 82 -11.5383 2.00000 83 -11.5289 2.00000 84 -11.5287 2.00000 85 -11.5059 2.00000 86 -11.5054 2.00000 87 -11.4743 2.00000 88 -11.4739 2.00000 89 -11.4534 2.00000 90 -11.4529 2.00000 91 -11.4486 2.00000 92 -11.4438 2.00000 93 -11.4291 2.00000 94 -11.4269 2.00000 95 -9.6515 2.00000 96 -9.4560 2.00000 97 -9.4219 2.00000 98 -9.3778 2.00000 99 -9.2433 2.00000 100 -9.1098 2.00000 101 -9.0162 2.00000 102 -8.9240 2.00000 103 -8.0117 2.00000 104 -7.9890 2.00000 105 -7.9431 2.00000 106 -7.9395 2.00000 107 -7.9159 2.00000 108 -7.8923 2.00000 109 -7.8665 2.00000 110 -7.8303 2.00000 111 -7.7768 2.00000 112 -7.7643 2.00000 113 -7.7596 2.00000 114 -7.7302 2.00000 115 -7.7178 2.00000 116 -7.6511 2.00000 117 -7.6381 2.00000 118 -7.6185 2.00000 119 -7.5699 2.00000 120 -7.5683 2.00000 121 -7.4235 2.00000 122 -7.4085 2.00000 123 -7.3476 2.00000 124 -7.2016 2.00000 125 -7.1962 2.00000 126 -7.1450 2.00000 127 -7.1328 2.00000 128 -7.0749 2.00000 129 -7.0078 2.00000 130 -6.9686 2.00000 131 -6.7986 2.00000 132 -6.7936 2.00000 133 -6.7821 2.00000 134 -6.7322 2.00000 135 -6.7131 2.00000 136 -6.6759 2.00000 137 -6.6007 2.00000 138 -6.5390 2.00000 139 -6.5336 2.00000 140 -6.4587 2.00000 141 -6.4235 2.00000 142 -6.3865 2.00000 143 -6.2995 2.00000 144 -6.2922 2.00000 145 -6.2073 2.00000 146 -6.1611 2.00000 147 -6.0330 2.00000 148 -5.9816 2.00000 149 -5.5696 2.00000 150 -5.5157 2.00000 151 -5.5126 2.00000 152 -5.4764 2.00000 153 -5.4556 2.00000 154 -5.4463 2.00000 155 -5.1787 2.00000 156 -5.1150 2.00000 157 -5.1055 2.00000 158 -4.8936 2.00000 159 -4.8667 2.00000 160 -4.8571 2.00000 161 -4.6756 2.00000 162 -4.6695 2.00000 163 -4.4595 2.00000 164 -4.4561 2.00000 165 -4.3345 2.00000 166 -4.3126 2.00000 167 -4.2779 2.00000 168 -4.2604 2.00000 169 -3.9414 2.00000 170 -3.8497 2.00000 171 -3.7478 2.00000 172 -3.7174 2.00000 173 -3.6981 2.00000 174 -3.6572 2.00000 175 -3.6019 2.00000 176 -3.5976 2.00000 177 -3.5929 2.00000 178 -3.5793 2.00000 179 -3.5641 2.00000 180 -3.5528 2.00000 181 -3.5378 2.00000 182 -3.4867 2.00000 183 -3.4050 2.00000 184 -3.3841 2.00000 185 -3.3413 2.00000 186 -3.3300 2.00000 187 -3.2896 2.00000 188 -3.2765 2.00000 189 -3.2428 2.00000 190 -3.2113 2.00000 191 -3.1920 2.00000 192 -3.1580 2.00000 193 -3.1466 2.00000 194 -3.1181 2.00000 195 -3.1179 2.00000 196 -3.0861 2.00000 197 -3.0598 2.00000 198 -3.0052 2.00000 199 -2.9764 2.00000 200 -2.9742 2.00000 201 -2.9256 2.00000 202 -2.8579 2.00000 203 -2.8117 2.00000 204 -2.7990 2.00000 205 -2.7939 2.00000 206 -2.7391 2.00000 207 -2.7265 2.00000 208 -2.6993 2.00000 209 -2.6714 2.00000 210 -2.6141 2.00000 211 -2.5305 2.00000 212 -2.5106 2.00000 213 -2.5029 2.00000 214 -2.4611 2.00000 215 -2.4364 2.00000 216 -2.4150 2.00000 217 -2.3703 2.00000 218 -2.3046 2.00000 219 -2.1698 2.00000 220 -2.1653 2.00000 221 -2.1261 2.00000 222 -2.0749 2.00000 223 -2.0593 2.00000 224 -2.0459 2.00000 225 -2.0326 2.00000 226 -1.9879 2.00000 227 -1.9778 2.00000 228 -1.9640 2.00000 229 -1.9601 2.00000 230 -1.9484 2.00000 231 -1.9393 2.00000 232 -1.9192 2.00000 233 -1.8997 2.00000 234 -1.8815 2.00000 235 -1.8518 2.00000 236 -1.8245 2.00000 237 -1.7841 2.00000 238 -1.7817 2.00000 239 -1.6395 2.00000 240 -1.5953 2.00000 241 -1.5595 2.00000 242 -1.5275 2.00000 243 -1.5255 2.00000 244 -1.4709 2.00000 245 -1.4533 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-0.016694 0.001113 -0.005055 12.81733 4.90205 2.73693 0.016694 0.001113 0.005055 13.10280 0.00000 7.78672 0.026030 -0.000000 -0.005900 6.01411 0.00000 1.76129 -0.026030 -0.000000 0.005900 12.18328 0.00000 9.09897 0.012620 -0.000000 0.005039 6.93362 0.00000 0.44904 -0.012620 -0.000000 -0.005039 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9342720756 eV energy without entropy= -688.9342720756 energy(sigma->0) = -688.93427208 d Force = 0.7015461E-04[-0.328E-04, 0.173E-03] d Energy = 0.9303513E-04-0.229E-04 d Force = 0.3469179E+00[ 0.347E+00, 0.347E+00] d Ewald =-0.4202202E+00 0.767E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1642940E-03 (-0.3922126E-01) number of electron 560.0000039 magnetization augmentation part 35.1768709 magnetization free energy = -0.676824423335E+03 energy without entropy= -0.676824423335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8335230E-03 (-0.9928842E-03) number of electron 560.0000039 magnetization augmentation part 35.1752542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 0.9540 free energy = -0.676825256858E+03 energy without entropy= -0.676825256858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5902680E-04 (-0.2081405E-04) number of electron 560.0000039 magnetization augmentation part 35.1755137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 1.1056 1.7612 free energy = -0.676825197831E+03 energy without entropy= -0.676825197831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1353900E-04 (-0.1196954E-04) number of electron 560.0000039 magnetization augmentation part 35.1759704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 2.2634 1.0063 1.0063 free energy = -0.676825184292E+03 energy without entropy= -0.676825184292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1862863E-06 (-0.2181279E-05) number of electron 560.0000039 magnetization augmentation part 35.1759704 magnetization free energy = -0.676825184479E+03 energy without entropy= -0.676825184479E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6790 2 -35.6790 3 -35.3138 4 -35.3138 5 -35.2494 6 -35.2494 7 -35.2494 8 -35.2494 9 -39.2482 10 -40.2170 11 -39.1467 12 -39.1467 13 -39.0886 14 -39.0886 15 -39.0886 16 -39.0886 17 -95.0833 18 -95.0833 19 -95.0833 20 -95.0833 21 -94.9787 22 -94.9787 23 -94.9787 24 -94.9787 25 -94.1374 26 -94.1374 27 -94.2065 28 -94.2065 29 -93.3674 30 -93.3674 31 -93.3674 32 -93.3674 33 -74.5184 34 -74.5184 35 -74.5184 36 -74.5184 37 -74.5091 38 -74.5091 39 -74.5091 40 -74.5091 41 -74.5972 42 -74.5972 43 -74.5972 44 -74.5972 45 -74.7329 46 -74.7329 47 -74.7329 48 -74.7329 49 -74.7150 50 -74.7151 51 -74.7150 52 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-0.005297 -0.010281 18.53244 6.26782 6.94308 -0.001569 -0.005297 0.010281 8.53430 1.80672 7.00293 -0.001569 0.005297 0.010281 10.58178 1.80672 2.54549 0.001569 0.005297 -0.010281 20.62089 1.60430 6.29155 -0.003276 -0.003359 -0.007733 18.49146 1.60430 3.13716 0.003276 -0.003359 0.007733 8.49332 6.47024 3.19702 0.003276 0.003359 0.007733 10.62275 6.47024 6.35140 -0.003276 0.003359 -0.007733 19.06699 1.38300 6.44271 0.009338 0.001336 -0.001891 20.04536 1.38300 2.98600 -0.009338 0.001336 0.001891 10.04722 6.69154 3.04586 -0.009338 -0.001336 0.001891 9.06885 6.69154 6.50256 0.009338 -0.001336 -0.001891 3.79858 2.00375 3.17522 -0.000565 0.002001 -0.000393 15.31750 2.00375 6.37320 0.000565 0.002001 0.000393 25.31564 6.07079 6.31334 0.000565 -0.002001 0.000393 13.79672 6.07079 3.11537 -0.000565 -0.002001 -0.000393 22.81481 3.17251 2.67787 -0.006042 0.001994 -0.007557 16.29755 3.17251 6.75085 0.006042 0.001994 0.007557 6.29941 4.90204 6.81070 0.006042 -0.001994 0.007557 12.81667 4.90204 2.73772 -0.006042 -0.001994 -0.007557 13.10411 0.00000 7.78516 0.009503 0.000000 -0.001203 6.01197 0.00000 1.76326 -0.009503 0.000000 0.001203 12.18516 0.00000 9.09823 0.010356 0.000000 0.001875 6.93092 0.00000 0.45019 -0.010356 0.000000 -0.001875 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9346469872 eV energy without entropy= -688.9346469872 energy(sigma->0) = -688.93464699 d Force = 0.3435641E-03[-0.143E-03, 0.831E-03] d Energy = 0.3749115E-03-0.313E-04 d Force =-0.1508114E+01[-0.151E+01,-0.151E+01] d Ewald =-0.1888038E+01 0.380E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000375 1 .order -0.000334 -0.000831 0.000164 (g-gl).g = 0.107E-02 g.g = 0.175E-02 gl.gl = 0.115E-02 g(Force) = 0.169E-02 g(Stress)= 0.558E-04 ortho =-0.157E-03 gamma = 0.93331 trial = 0.51897 opt step = 0.44856 (harmonic = 0.43337) maximal distance =0.00229748 next E = -688.934658 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.7596355E-04 (-0.7204278E-03) number of electron 560.0000040 magnetization augmentation part 35.1753374 magnetization free energy = -0.676825108329E+03 energy without entropy= -0.676825108329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1350540E-04 (-0.1738251E-04) number of electron 560.0000040 magnetization augmentation part 35.1755518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 0.8982 free energy = -0.676825121834E+03 energy without entropy= -0.676825121834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1562876E-05 (-0.3533926E-06) number of electron 560.0000040 magnetization augmentation part 35.1755518 magnetization free energy = -0.676825120271E+03 energy without entropy= -0.676825120271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6790 2 -35.6790 3 -35.3137 4 -35.3137 5 -35.2493 6 -35.2493 7 -35.2493 8 -35.2493 9 -39.2483 10 -40.2166 11 -39.1465 12 -39.1465 13 -39.0883 14 -39.0884 15 -39.0883 16 -39.0884 17 -95.0835 18 -95.0835 19 -95.0835 20 -95.0835 21 -94.9787 22 -94.9787 23 -94.9787 24 -94.9787 25 -94.1376 26 -94.1376 27 -94.2069 28 -94.2069 29 -93.3674 30 -93.3674 31 -93.3674 32 -93.3674 33 -74.5192 34 -74.5192 35 -74.5192 36 -74.5192 37 -74.5095 38 -74.5095 39 -74.5095 40 -74.5095 41 -74.5970 42 -74.5970 43 -74.5970 44 -74.5970 45 -74.7340 46 -74.7340 47 -74.7340 48 -74.7340 49 -74.7147 50 -74.7147 51 -74.7147 52 -74.7147 53 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alpha+bet : -7.5513 Fermi energy: -0.3733773626 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3937 2.00000 2 -28.3937 2.00000 3 -28.0470 2.00000 4 -28.0470 2.00000 5 -27.9728 2.00000 6 -27.9727 2.00000 7 -27.9669 2.00000 8 -27.9669 2.00000 9 -23.4714 2.00000 10 -23.4639 2.00000 11 -23.4092 2.00000 12 -23.4076 2.00000 13 -23.3790 2.00000 14 -23.3688 2.00000 15 -23.3279 2.00000 16 -23.3201 2.00000 17 -20.3345 2.00000 18 -20.3195 2.00000 19 -20.0632 2.00000 20 -20.0477 2.00000 21 -20.0145 2.00000 22 -20.0120 2.00000 23 -19.9344 2.00000 24 -19.9315 2.00000 25 -19.8347 2.00000 26 -19.8292 2.00000 27 -19.7930 2.00000 28 -19.7862 2.00000 29 -19.7339 2.00000 30 -19.7254 2.00000 31 -19.6932 2.00000 32 -19.6897 2.00000 33 -19.6549 2.00000 34 -19.6450 2.00000 35 -19.5904 2.00000 36 -19.5818 2.00000 37 -19.4650 2.00000 38 -19.4526 2.00000 39 -19.3174 2.00000 40 -19.2983 2.00000 41 -19.2956 2.00000 42 -19.2599 2.00000 43 -19.2529 2.00000 44 -19.2478 2.00000 45 -19.2356 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6.9359 0.00000 297 7.0238 0.00000 298 7.0991 0.00000 299 7.1517 0.00000 300 7.2402 0.00000 301 7.3163 0.00000 302 7.3590 0.00000 303 7.3788 0.00000 304 7.4303 0.00000 305 7.4322 0.00000 306 7.4668 0.00000 307 7.4802 0.00000 308 7.5602 0.00000 309 7.5816 0.00000 310 7.6232 0.00000 311 7.6316 0.00000 312 7.7098 0.00000 313 7.8198 0.00000 314 7.8224 0.00000 315 7.8323 0.00000 316 7.8453 0.00000 317 7.9020 0.00000 318 7.9356 0.00000 319 7.9402 0.00000 320 7.9524 0.00000 321 7.9809 0.00000 322 8.0013 0.00000 323 8.0609 0.00000 324 8.0711 0.00000 325 8.1087 0.00000 326 8.1461 0.00000 327 8.1516 0.00000 328 8.1893 0.00000 329 8.2264 0.00000 330 8.3025 0.00000 331 8.3127 0.00000 332 8.3239 0.00000 333 8.3839 0.00000 334 8.4278 0.00000 335 8.4350 0.00000 336 8.4649 0.00000 337 8.4814 0.00000 338 8.5294 0.00000 339 8.5355 0.00000 340 8.5579 0.00000 341 8.5694 0.00000 342 8.5924 0.00000 343 8.6245 0.00000 344 8.6337 0.00000 345 8.6483 0.00000 346 8.7231 0.00000 347 8.7279 0.00000 348 8.7907 0.00000 349 8.7971 0.00000 350 8.8147 0.00000 351 8.9057 0.00000 352 8.9542 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3937 2.00000 2 -28.3937 2.00000 3 -28.0470 2.00000 4 -28.0470 2.00000 5 -27.9728 2.00000 6 -27.9728 2.00000 7 -27.9669 2.00000 8 -27.9669 2.00000 9 -23.4705 2.00000 10 -23.4648 2.00000 11 -23.4100 2.00000 12 -23.4068 2.00000 13 -23.3792 2.00000 14 -23.3685 2.00000 15 -23.3275 2.00000 16 -23.3205 2.00000 17 -20.3344 2.00000 18 -20.3196 2.00000 19 -20.0628 2.00000 20 -20.0477 2.00000 21 -20.0136 2.00000 22 -20.0134 2.00000 23 -19.9328 2.00000 24 -19.9327 2.00000 25 -19.8340 2.00000 26 -19.8331 2.00000 27 -19.7905 2.00000 28 -19.7861 2.00000 29 -19.7334 2.00000 30 -19.7251 2.00000 31 -19.6868 2.00000 32 -19.6834 2.00000 33 -19.6622 2.00000 34 -19.6588 2.00000 35 -19.5867 2.00000 36 -19.5761 2.00000 37 -19.4643 2.00000 38 -19.4540 2.00000 39 -19.3155 2.00000 40 -19.3088 2.00000 41 -19.2910 2.00000 42 -19.2580 2.00000 43 -19.2557 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0.005910 12.81676 4.90204 2.73761 -0.003232 -0.001610 -0.005910 13.10393 0.00000 7.78538 0.011772 -0.000000 -0.001874 6.01226 0.00000 1.76299 -0.011772 -0.000000 0.001874 12.18490 0.00000 9.09833 0.010873 -0.000000 0.002359 6.93129 0.00000 0.45003 -0.010873 -0.000000 -0.002359 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9346583970 eV energy without entropy= -688.9346583970 energy(sigma->0) = -688.93465840 d Force = 0.1014994E-04[ 0.832E-06, 0.195E-04] d Energy = 0.1140984E-04-0.126E-05 d Force = 0.2048182E+00[ 0.205E+00, 0.205E+00] d Ewald = 0.2563701E+00-0.516E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1060269E-03 (-0.2504671E-01) number of electron 560.0000038 magnetization augmentation part 35.1761154 magnetization free energy = -0.676825227861E+03 energy without entropy= -0.676825227861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5266724E-03 (-0.5968911E-03) number of electron 560.0000038 magnetization augmentation part 35.1761698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 0.8996 free energy = -0.676825754534E+03 energy without entropy= -0.676825754534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3065294E-04 (-0.1088023E-04) number of electron 560.0000038 magnetization augmentation part 35.1763474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 1.0525 1.8264 free energy = -0.676825723881E+03 energy without entropy= -0.676825723881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 4) 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0.001109 25.31607 6.07066 6.31347 -0.000727 0.005137 0.001109 13.79610 6.07066 3.11604 0.000727 0.005137 -0.001109 22.81453 3.17272 2.67851 -0.006251 0.001692 -0.007221 16.29764 3.17272 6.75100 0.006251 0.001692 0.007221 6.29959 4.90176 6.81067 0.006251 -0.001692 0.007221 12.81649 4.90176 2.73818 -0.006251 -0.001692 -0.007221 13.10553 0.00000 7.78431 -0.008346 0.000000 0.003026 6.01055 0.00000 1.76454 0.008346 0.000000 -0.003026 12.18689 0.00000 9.09795 0.007486 0.000000 -0.002107 6.92919 0.00000 0.45089 -0.007486 0.000000 0.002107 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9350728442 eV energy without entropy= -688.9350728442 energy(sigma->0) = -688.93507284 d Force = 0.3662440E-03[ 0.131E-03, 0.601E-03] d Energy = 0.4144472E-03-0.482E-04 d Force =-0.8872918E+00[-0.887E+00,-0.887E+00] d Ewald =-0.8624459E+00-0.248E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000414 1 .order -0.000369 -0.000602 -0.000135 (g-gl).g = 0.132E-02 g.g = 0.123E-02 gl.gl = 0.175E-02 g(Force) = 0.120E-02 g(Stress)= 0.304E-04 ortho =-0.515E-04 gamma = 0.75337 trial = 0.50489 opt step = 0.59164 (harmonic = 0.65164) maximal distance =0.00259665 next E = -688.935085 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.4277968E-04 (-0.7480520E-03) number of electron 560.0000038 magnetization augmentation part 35.1764552 magnetization free energy = -0.676825766660E+03 energy without entropy= -0.676825766660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1529049E-04 (-0.1856754E-04) number of electron 560.0000038 magnetization augmentation part 35.1764508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 1.0097 free energy = -0.676825781951E+03 energy without entropy= -0.676825781951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.5109687E-06 (-0.3514870E-06) number of electron 560.0000038 magnetization augmentation part 35.1764508 magnetization free energy = -0.676825781440E+03 energy without entropy= -0.676825781440E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6787 2 -35.6787 3 -35.3131 4 -35.3131 5 -35.2498 6 -35.2498 7 -35.2498 8 -35.2498 9 -39.2514 10 -40.2137 11 -39.1437 12 -39.1437 13 -39.0891 14 -39.0891 15 -39.0891 16 -39.0891 17 -95.0826 18 -95.0826 19 -95.0826 20 -95.0826 21 -94.9785 22 -94.9785 23 -94.9785 24 -94.9785 25 -94.1373 26 -94.1373 27 -94.2067 28 -94.2067 29 -93.3683 30 -93.3683 31 -93.3683 32 -93.3683 33 -74.5235 34 -74.5235 35 -74.5235 36 -74.5235 37 -74.5077 38 -74.5077 39 -74.5077 40 -74.5077 41 -74.5967 42 -74.5967 43 -74.5967 44 -74.5967 45 -74.7362 46 -74.7362 47 -74.7362 48 -74.7362 49 -74.7110 50 -74.7110 51 -74.7110 52 -74.7110 53 -74.6042 54 -74.6042 55 -74.6042 56 -74.6042 57 -74.6425 58 -74.6425 59 -74.6425 60 -74.6425 61 -74.2850 62 -74.2850 63 -74.2850 64 -74.2850 65 -75.5956 66 -75.5956 67 -75.0299 68 -75.0299 69 -75.3204 70 -75.3204 71 -75.3204 72 -75.3204 73 -74.8975 74 -74.8975 75 -74.8975 76 -74.8975 77 -75.0010 78 -75.0010 79 -75.0010 80 -75.0010 81 -75.1591 82 -75.1591 83 -75.1591 84 -75.1591 85 -75.1810 86 -75.1810 87 -39.1112 88 -39.1112 89 -38.8749 90 -38.8749 91 -38.0671 92 -38.0671 93 -39.1428 94 -39.1428 95 -38.3820 96 -38.3820 97 -38.3820 98 -38.3820 99 -39.0201 100 -39.0201 101 -39.0201 102 -39.0201 103 -38.2763 104 -38.2764 105 -38.2763 106 -38.2764 107 -38.6159 108 -38.6159 109 -38.6159 110 -38.6159 111 -38.8199 112 -38.8199 113 -38.8199 114 -38.8199 115 -38.3997 116 -38.3998 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8.10707 -0.000356 0.000941 -0.005640 9.55803 0.00000 4.77446 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.55902 4.03724 4.80428 0.000000 0.000000 -0.000000 14.55704 4.03724 4.74465 0.000000 0.000000 -0.000000 19.78526 3.94646 2.28624 -0.007599 -0.000876 0.004555 19.32683 3.94646 7.14343 0.007599 -0.000876 -0.004555 9.32881 4.12802 7.20306 0.007599 0.000876 -0.004555 9.78725 4.12802 2.34587 -0.007599 0.000876 0.004555 21.45794 5.26561 4.87983 0.009155 0.001561 -0.007090 17.65415 5.26561 4.54983 -0.009155 0.001561 0.007090 7.65613 2.80887 4.60947 -0.009155 -0.001561 0.007090 11.45992 2.80887 4.93946 0.009155 -0.001561 -0.007090 17.15338 2.71507 9.34919 -0.006228 -0.008196 0.007387 21.95872 2.71507 0.08047 0.006228 -0.008196 -0.007387 11.96070 5.35941 0.14010 0.006228 0.008196 -0.007387 7.15536 5.35941 9.40883 -0.006228 0.008196 0.007387 4.18472 0.00000 2.64481 0.002954 0.000000 0.009061 14.93134 0.00000 6.90412 -0.002954 0.000000 -0.009061 2.20500 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0.001241 25.31614 6.07065 6.31348 -0.000877 0.006679 0.001241 13.79596 6.07065 3.11618 0.000877 0.006679 -0.001241 22.81446 3.17277 2.67865 -0.006851 0.001716 -0.007282 16.29764 3.17277 6.75102 0.006851 0.001716 0.007282 6.29962 4.90171 6.81065 0.006851 -0.001716 0.007282 12.81644 4.90171 2.73828 -0.006851 -0.001716 -0.007282 13.10580 0.00000 7.78413 -0.011754 0.000000 0.003842 6.01026 0.00000 1.76480 0.011754 0.000000 -0.003842 12.18723 0.00000 9.09789 0.007131 0.000000 -0.002758 6.92883 0.00000 0.45104 -0.007131 0.000000 0.002758 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9351059213 eV energy without entropy= -688.9351059213 energy(sigma->0) = -688.93510592 d Force = 0.2497073E-04[ 0.274E-04, 0.225E-04] d Energy = 0.3307715E-04-0.811E-05 d Force =-0.1524468E+00[-0.152E+00,-0.152E+00] d Ewald =-0.1481702E+00-0.428E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3869075E-04 (-0.2920650E-02) number of electron 560.0000037 magnetization augmentation part 35.1767101 magnetization free energy = -0.676825820642E+03 energy without entropy= -0.676825820642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5904813E-04 (-0.6789170E-04) number of electron 560.0000037 magnetization augmentation part 35.1767000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9278 0.9278 free energy = -0.676825879690E+03 energy without entropy= -0.676825879690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3066423E-05 (-0.1305522E-05) number of electron 560.0000037 magnetization augmentation part 35.1767000 magnetization free energy = -0.676825876623E+03 energy without entropy= -0.676825876623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6786 2 -35.6786 3 -35.3129 4 -35.3129 5 -35.2499 6 -35.2499 7 -35.2499 8 -35.2499 9 -39.2523 10 -40.2129 11 -39.1430 12 -39.1430 13 -39.0893 14 -39.0893 15 -39.0893 16 -39.0893 17 -95.0824 18 -95.0824 19 -95.0824 20 -95.0824 21 -94.9784 22 -94.9784 23 -94.9784 24 -94.9784 25 -94.1371 26 -94.1371 27 -94.2066 28 -94.2066 29 -93.3685 30 -93.3685 31 -93.3685 32 -93.3685 33 -74.5248 34 -74.5248 35 -74.5248 36 -74.5248 37 -74.5071 38 -74.5071 39 -74.5071 40 -74.5071 41 -74.5965 42 -74.5965 43 -74.5965 44 -74.5965 45 -74.7370 46 -74.7370 47 -74.7370 48 -74.7370 49 -74.7098 50 -74.7098 51 -74.7098 52 -74.7098 53 -74.6042 54 -74.6042 55 -74.6042 56 -74.6042 57 -74.6417 58 -74.6417 59 -74.6417 60 -74.6417 61 -74.2846 62 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18.56906 3.70197 0.64756 0.007527 0.013906 0.012040 8.57109 4.37251 0.70712 0.007527 -0.013906 0.012040 10.54493 4.37251 8.84197 -0.007527 -0.013906 -0.012040 21.03952 4.20924 3.94587 -0.007196 -0.005268 -0.008023 18.07243 4.20924 5.48410 0.007196 -0.005268 0.008023 8.07446 3.86524 5.54366 0.007196 0.005268 0.008023 11.04156 3.86524 4.00543 -0.007196 0.005268 -0.008023 20.91259 5.01046 6.23556 -0.008125 0.002918 0.011753 18.19935 5.01046 3.19441 0.008125 0.002918 -0.011753 8.20139 3.06402 3.25397 0.008125 -0.002918 -0.011753 10.91463 3.06402 6.29512 -0.008125 -0.002918 0.011753 21.00617 6.60963 4.36978 -0.002263 0.011959 -0.004794 18.10577 6.60963 5.06020 0.002263 0.011959 0.004794 8.10781 1.46485 5.11976 0.002263 -0.011959 0.004794 11.00821 1.46485 4.42934 -0.002263 -0.011959 -0.004794 20.56482 1.33943 9.42836 -0.000403 -0.003236 0.009347 18.54713 1.33943 0.00161 0.000403 -0.003236 -0.009347 8.54917 6.73505 0.06117 0.000403 0.003236 -0.009347 10.56685 6.73505 9.48792 -0.000403 0.003236 0.009347 21.51212 3.07355 1.46162 -0.010922 0.004489 0.006135 17.59982 3.07355 7.96835 0.010922 0.004489 -0.006135 7.60186 5.00093 8.02791 0.010922 -0.004489 -0.006135 11.51416 5.00093 1.52118 -0.010922 -0.004489 0.006135 22.94847 5.33855 4.96350 0.008880 0.005522 0.002298 16.16348 5.33855 4.46648 -0.008880 0.005522 -0.002298 6.16552 2.73593 4.52604 -0.008880 -0.005522 -0.002298 12.95050 2.73593 5.02306 0.008880 -0.005522 0.002298 3.43404 2.68275 0.13005 0.001497 -0.002959 0.002072 15.68198 2.68275 9.41904 -0.001497 -0.002959 -0.002072 25.67994 5.39173 9.35948 -0.001497 0.002959 -0.002072 13.43200 5.39173 0.07049 0.001497 0.002959 0.002072 1.10515 0.00000 3.13279 -0.043751 -0.000000 -0.006706 18.01087 0.00000 6.41630 0.043751 -0.000000 0.006706 9.95205 0.00000 6.78032 0.042307 -0.000000 0.001525 9.16397 0.00000 2.76877 -0.042307 -0.000000 -0.001525 3.74058 2.77398 6.25567 0.004852 0.003379 -0.007907 15.37544 2.77398 3.29343 -0.004852 0.003379 0.007907 25.37340 5.30050 3.23387 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-0.000000 0.005545 6.00967 0.00000 1.76533 0.018627 -0.000000 -0.005545 12.18791 0.00000 9.09776 0.006001 -0.000000 -0.004195 6.92811 0.00000 0.45134 -0.006001 -0.000000 0.004195 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9351384215 eV energy without entropy= -688.9351384215 energy(sigma->0) = -688.93513842 d Force = 0.3126918E-04[ 0.771E-05, 0.548E-04] d Energy = 0.3250016E-04-0.123E-05 d Force =-0.3048807E+00[-0.305E+00,-0.305E+00] d Ewald =-0.2963224E+00-0.856E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3884864E-03 (-0.1656333E-01) number of electron 560.0000036 magnetization augmentation part 35.1764349 magnetization free energy = -0.676826268176E+03 energy without entropy= -0.676826268176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3386731E-03 (-0.3863700E-03) number of electron 560.0000036 magnetization augmentation part 35.1762679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 0.9210 free energy = -0.676826606849E+03 energy without entropy= -0.676826606849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2141250E-04 (-0.6961218E-05) number of electron 560.0000036 magnetization augmentation part 35.1758346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.0574 1.8513 free energy = -0.676826585437E+03 energy without entropy= -0.676826585437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2992238E-05 (-0.5419556E-05) number of electron 560.0000036 magnetization augmentation part 35.1758346 magnetization free energy = -0.676826582444E+03 energy without entropy= -0.676826582444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6783 2 -35.6783 3 -35.3135 4 -35.3135 5 -35.2503 6 -35.2503 7 -35.2503 8 -35.2503 9 -39.2544 10 -40.2127 11 -39.1407 12 -39.1407 13 -39.0888 14 -39.0888 15 -39.0888 16 -39.0888 17 -95.0824 18 -95.0824 19 -95.0824 20 -95.0824 21 -94.9791 22 -94.9791 23 -94.9791 24 -94.9791 25 -94.1374 26 -94.1374 27 -94.2065 28 -94.2065 29 -93.3691 30 -93.3691 31 -93.3691 32 -93.3691 33 -74.5254 34 -74.5254 35 -74.5254 36 -74.5254 37 -74.5069 38 -74.5069 39 -74.5069 40 -74.5069 41 -74.5957 42 -74.5957 43 -74.5957 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6.78079 0.027714 -0.000000 0.000030 9.16315 0.00000 2.76903 -0.027714 -0.000000 -0.000030 3.74033 2.77470 6.25628 0.004922 -0.004833 -0.005863 15.37545 2.77470 3.29354 -0.004922 -0.004833 0.005863 25.37318 5.29986 3.23420 -0.004922 0.004833 0.005863 13.73805 5.29986 6.19694 0.004922 0.004833 -0.005863 20.48310 5.80884 1.61948 0.007655 0.003070 -0.002389 18.62813 5.80884 7.81166 -0.007655 0.003070 0.002389 8.63040 2.26572 7.87100 -0.007655 -0.003070 0.002389 10.48538 2.26572 1.67882 0.007655 -0.003070 -0.002389 19.77460 2.07739 6.42360 0.006472 -0.000073 -0.002841 19.33662 2.07739 3.00754 -0.006472 -0.000073 0.002841 9.33890 5.99718 3.06688 -0.006472 0.000073 0.002841 9.77688 5.99718 6.48294 0.006472 0.000073 -0.002841 3.65039 2.97241 3.30005 0.004909 0.009246 -0.001076 15.46539 2.97241 6.24977 -0.004909 0.009246 0.001076 25.46311 5.10215 6.19043 -0.004909 -0.009246 0.001076 13.64811 5.10215 3.24071 0.004909 -0.009246 -0.001076 12.17475 0.00000 8.11628 0.018637 -0.000000 0.008090 6.94103 0.00000 1.43354 -0.018637 -0.000000 -0.008090 1.95690 0.00000 2.63758 -0.002704 -0.000000 0.000104 17.15888 0.00000 6.91224 0.002704 -0.000000 -0.000104 1.41398 0.00000 4.08116 0.005758 -0.000000 0.025636 17.70180 0.00000 5.46866 -0.005758 -0.000000 -0.025636 10.85661 0.00000 7.21769 -0.015842 -0.000000 -0.011055 8.25917 0.00000 2.33213 0.015842 -0.000000 0.011055 9.33939 0.00000 7.53530 0.005318 -0.000000 0.004356 9.77639 0.00000 2.01452 -0.005318 -0.000000 -0.004356 4.36503 2.44175 6.97295 -0.006381 0.001669 0.006438 14.75075 2.44175 2.57687 0.006381 0.001669 -0.006438 24.74848 5.63281 2.51753 0.006381 -0.001669 -0.006438 14.36275 5.63281 6.91361 -0.006381 -0.001669 0.006438 3.14067 2.02408 6.04540 0.006908 0.003746 0.003145 15.97511 2.02408 3.50442 -0.006908 0.003746 -0.003145 25.97283 6.05048 3.44508 -0.006908 -0.003746 -0.003145 13.13839 6.05048 5.98606 0.006908 -0.003746 0.003145 21.40796 5.79401 1.26490 -0.011780 0.001373 0.004162 17.70327 5.79401 8.16624 0.011780 0.001373 -0.004162 7.70554 2.28055 8.22558 0.011780 -0.001373 -0.004162 11.41024 2.28055 1.32424 -0.011780 -0.001373 0.004162 20.57689 6.26775 2.48584 0.000687 -0.000277 -0.001328 18.53434 6.26775 6.94530 -0.000687 -0.000277 0.001328 8.53661 1.80682 7.00464 -0.000687 0.000277 0.001328 10.57917 1.80682 2.54518 0.000687 0.000277 -0.001328 20.62005 1.60354 6.29231 -0.002189 0.005500 -0.005863 18.49117 1.60354 3.13883 0.002189 0.005500 0.005863 8.49345 6.47102 3.19817 0.002189 -0.005500 0.005863 10.62233 6.47102 6.35165 -0.002189 -0.005500 -0.005863 19.06713 1.38277 6.44153 -0.004670 0.000271 0.000046 20.04410 1.38277 2.98961 0.004670 0.000271 -0.000046 10.04638 6.69179 3.04895 0.004670 -0.000271 -0.000046 9.06940 6.69179 6.50087 -0.004670 -0.000271 0.000046 3.79721 2.00381 3.17654 0.001024 -0.001155 0.000522 15.31857 2.00381 6.37328 -0.001024 -0.001155 -0.000522 25.31630 6.07076 6.31394 -0.001024 0.001155 -0.000522 13.79493 6.07076 3.11720 0.001024 0.001155 0.000522 22.81363 3.17314 2.67961 -0.000775 0.000823 -0.002637 16.29760 3.17314 6.75153 0.000775 0.000823 0.002637 6.29988 4.90142 6.81087 0.000775 -0.000823 0.002637 12.81590 4.90142 2.73895 -0.000775 -0.000823 -0.002637 13.10719 0.00000 7.78332 -0.006319 -0.000000 0.001555 6.00859 0.00000 1.76650 0.006319 -0.000000 -0.001555 12.18940 0.00000 9.09772 0.005964 -0.000000 -0.010387 6.92638 0.00000 0.45210 -0.005964 -0.000000 0.010387 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9355535518 eV energy without entropy= -688.9355535518 energy(sigma->0) = -688.93555355 d Force = 0.3756859E-03[ 0.233E-03, 0.518E-03] d Energy = 0.4151304E-03-0.394E-04 d Force = 0.4624510E+00[ 0.462E+00, 0.463E+00] d Ewald = 0.2850431E+00 0.177E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000415 1 .order -0.000386 -0.000531 -0.000241 (g-gl).g = 0.161E-02 g.g = 0.176E-02 gl.gl = 0.123E-02 g(Force) = 0.173E-02 g(Stress)= 0.293E-04 ortho = 0.573E-04 gamma = 1.31209 trial = 0.28921 opt step = 0.52977 (harmonic = 0.52977) maximal distance =0.00311883 next E = -688.935625 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1841691E-03 (-0.1158144E-01) number of electron 560.0000035 magnetization augmentation part 35.1753941 magnetization free energy = -0.676826769606E+03 energy without entropy= -0.676826769606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2433996E-03 (-0.2773176E-03) number of electron 560.0000035 magnetization augmentation part 35.1753367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 free energy = -0.676827013005E+03 energy without entropy= -0.676827013005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1521513E-04 (-0.4859753E-05) number of electron 560.0000035 magnetization augmentation part 35.1749881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 1.0452 1.8626 free energy = -0.676826997790E+03 energy without entropy= -0.676826997790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1684828E-05 (-0.3891284E-05) number of electron 560.0000035 magnetization augmentation part 35.1749881 magnetization free energy = -0.676826996105E+03 energy without entropy= -0.676826996105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6780 2 -35.6780 3 -35.3142 4 -35.3142 5 -35.2507 6 -35.2507 7 -35.2507 8 -35.2507 9 -39.2560 10 -40.2129 11 -39.1389 12 -39.1389 13 -39.0881 14 -39.0881 15 -39.0881 16 -39.0881 17 -95.0822 18 -95.0822 19 -95.0822 20 -95.0822 21 -94.9797 22 -94.9797 23 -94.9797 24 -94.9797 25 -94.1377 26 -94.1377 27 -94.2065 28 -94.2065 29 -93.3695 30 -93.3695 31 -93.3695 32 -93.3695 33 -74.5259 34 -74.5259 35 -74.5259 36 -74.5259 37 -74.5061 38 -74.5061 39 -74.5061 40 -74.5061 41 -74.5941 42 -74.5941 43 -74.5941 44 -74.5941 45 -74.7377 46 -74.7377 47 -74.7377 48 -74.7377 49 -74.7113 50 -74.7113 51 -74.7113 52 -74.7113 53 -74.6013 54 -74.6013 55 -74.6013 56 -74.6013 57 -74.6419 58 -74.6419 59 -74.6419 60 -74.6419 61 -74.2883 62 -74.2883 63 -74.2883 64 -74.2883 65 -75.5936 66 -75.5936 67 -75.0354 68 -75.0354 69 -75.3206 70 -75.3206 71 -75.3206 72 -75.3206 73 -74.8988 74 -74.8988 75 -74.8988 76 -74.8988 77 -74.9999 78 -74.9999 79 -74.9999 80 -74.9999 81 -75.1565 82 -75.1565 83 -75.1565 84 -75.1565 85 -75.1832 86 -75.1832 87 -39.0968 88 -39.0968 89 -38.8664 90 -38.8664 91 -38.0771 92 -38.0771 93 -39.1478 94 -39.1478 95 -38.3834 96 -38.3834 97 -38.3834 98 -38.3834 99 -39.0188 100 -39.0188 101 -39.0188 102 -39.0188 103 -38.2769 104 -38.2769 105 -38.2769 106 -38.2769 107 -38.6230 108 -38.6229 109 -38.6230 110 -38.6229 111 -38.8245 112 -38.8245 113 -38.8245 114 -38.8245 115 -38.3949 116 -38.3949 117 -38.3949 118 -38.3949 119 -38.7411 120 -38.7412 121 -38.7411 122 -38.7412 123 -38.3773 124 -38.3772 125 -38.3773 126 -38.3772 127 -38.7468 128 -38.7468 129 -38.8215 130 -38.8215 E-fermi : -0.3713 XC(G=0): -8.4232 alpha+bet : -7.5511 Fermi energy: -0.3712545641 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3929 2.00000 2 -28.3929 2.00000 3 -28.0476 2.00000 4 -28.0475 2.00000 5 -27.9742 2.00000 6 -27.9741 2.00000 7 -27.9683 2.00000 8 -27.9683 2.00000 9 -23.4711 2.00000 10 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0.015131 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9357254246 eV energy without entropy= -688.9357254246 energy(sigma->0) = -688.93572542 d Force = 0.1188126E-03[ 0.436E-04, 0.194E-03] d Energy = 0.1718728E-03-0.531E-04 d Force = 0.3843679E+00[ 0.384E+00, 0.385E+00] d Ewald = 0.2367951E+00 0.148E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.6886826E-04 (-0.1081278E-02) number of electron 560.0000034 magnetization augmentation part 35.1747844 magnetization free energy = -0.676827066658E+03 energy without entropy= -0.676827066658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2273659E-04 (-0.2636897E-04) number of electron 560.0000034 magnetization augmentation part 35.1748002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 0.9646 free energy = -0.676827089395E+03 energy without entropy= -0.676827089395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1367596E-05 (-0.4272973E-06) number of electron 560.0000034 magnetization augmentation part 35.1748002 magnetization free energy = -0.676827088027E+03 energy without entropy= -0.676827088027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6780 2 -35.6780 3 -35.3145 4 -35.3145 5 -35.2509 6 -35.2509 7 -35.2509 8 -35.2509 9 -39.2564 10 -40.2130 11 -39.1384 12 -39.1384 13 -39.0879 14 -39.0879 15 -39.0879 16 -39.0879 17 -95.0820 18 -95.0820 19 -95.0820 20 -95.0820 21 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3.17711 0.000769 0.007968 0.002887 15.31886 2.00375 6.37349 -0.000769 0.007968 -0.002887 25.31632 6.07091 6.31439 -0.000769 -0.007968 -0.002887 13.79412 6.07091 3.11801 0.000769 -0.007968 0.002887 22.81289 3.17344 2.68036 0.006839 -0.000066 0.003006 16.29756 3.17344 6.75205 -0.006839 -0.000066 -0.003006 6.30010 4.90121 6.81115 -0.006839 0.000066 -0.003006 12.81542 4.90121 2.73946 0.006839 0.000066 0.003006 13.10810 0.00000 7.78283 0.006948 0.000000 -0.002481 6.00741 0.00000 1.76777 -0.006948 -0.000000 0.002481 12.19103 0.00000 9.09768 0.006104 0.000000 -0.016196 6.92449 0.00000 0.45293 -0.006104 0.000000 0.016196 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9357437718 eV energy without entropy= -688.9357437718 energy(sigma->0) = -688.93574377 d Force = 0.1316442E-04[ 0.131E-04, 0.133E-04] d Energy = 0.1834721E-04-0.518E-05 d Force = 0.1169706E+00[ 0.117E+00, 0.117E+00] d Ewald = 0.7203752E-01 0.449E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9286019E-04 (-0.8478188E-02) number of electron 560.0000034 magnetization augmentation part 35.1746224 magnetization free energy = -0.676827182255E+03 energy without entropy= -0.676827182255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1810705E-03 (-0.2123145E-03) number of electron 560.0000034 magnetization augmentation part 35.1751730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 1.0253 free energy = -0.676827363326E+03 energy without entropy= -0.676827363326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1369782E-04 (-0.4215828E-05) number of electron 560.0000034 magnetization augmentation part 35.1749625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 1.0822 1.8936 free energy = -0.676827349628E+03 energy without entropy= -0.676827349628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2347413E-05 (-0.2462820E-05) number of electron 560.0000034 magnetization augmentation part 35.1749625 magnetization free energy = -0.676827347281E+03 energy without entropy= -0.676827347281E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6765 2 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0.983E+01 0.220E+02 -.483E+02 -.115E+02 -.259E+02 0.650E+01 0.171E+01 0.389E+01 -.641E-04 0.133E-03 0.226E-03 -.592E+02 0.296E-05 0.164E+02 0.663E+02 -.114E-11 -.192E+02 -.708E+01 0.000E+00 0.278E+01 0.449E-03 -.157E-07 -.261E-03 0.592E+02 -.296E-05 -.164E+02 -.663E+02 0.803E-12 0.192E+02 0.708E+01 0.000E+00 -.278E+01 -.449E-03 0.157E-07 0.261E-03 0.102E+02 -.761E-08 -.805E+02 -.103E+02 -.120E-11 0.886E+02 0.924E-01 0.000E+00 -.815E+01 -.738E-05 -.223E-07 0.404E-03 -.102E+02 0.761E-08 0.805E+02 0.103E+02 0.119E-11 -.886E+02 -.924E-01 0.000E+00 0.815E+01 0.738E-05 0.223E-07 -.404E-03 ----------------------------------------------------------------------------------------------- -.725E-10 -.221E-09 -.245E-09 -.270E-12 -.730E-12 -.128E-12 0.977E-14 -.133E-13 0.711E-14 -.220E-11 -.395E-11 0.364E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39852 0.00000 3.97673 0.000976 0.000000 -0.004129 5.71646 0.00000 5.57439 -0.000976 0.000000 0.004129 3.01440 0.00000 9.06468 -0.005177 0.000000 -0.003856 16.10058 0.00000 0.48644 0.005177 0.000000 0.003856 23.10201 4.95215 8.04962 -0.000389 -0.001251 -0.005389 16.00713 4.95215 1.38372 0.000389 -0.001251 0.005389 6.01005 3.12266 1.44261 0.000389 0.001251 0.005389 13.10494 3.12266 8.10851 -0.000389 0.001251 -0.005389 9.55749 0.00000 4.77556 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.55895 4.03740 4.80500 -0.000000 0.000000 0.000000 14.55603 4.03740 4.74612 -0.000000 0.000000 0.000000 19.78175 3.94635 2.28778 -0.000310 0.000609 0.010133 19.32739 3.94635 7.14556 0.000310 0.000609 -0.010133 9.33031 4.12846 7.20445 0.000310 -0.000609 -0.010133 9.78468 4.12846 2.34667 -0.000310 -0.000609 0.010133 21.45726 5.26632 4.88115 -0.013969 0.006028 -0.005809 17.65188 5.26632 4.55219 0.013969 0.006028 0.005809 7.65480 2.80848 4.61108 0.013969 -0.006028 0.005809 11.46019 2.80848 4.94004 -0.013969 -0.006028 -0.005809 17.15258 2.71494 9.35064 -0.003384 -0.001799 0.001989 21.95656 2.71494 0.08270 0.003384 -0.001799 -0.001989 11.95948 5.35987 0.14159 0.003384 0.001799 -0.001989 7.15551 5.35987 9.40953 -0.003384 0.001799 0.001989 4.18193 0.00000 2.65031 0.002261 0.000000 0.005914 14.93305 0.00000 6.90080 -0.002261 0.000000 -0.005914 2.20592 0.00000 6.00781 -0.000094 0.000000 0.004192 16.90907 0.00000 3.54331 0.000094 0.000000 -0.004192 23.50163 6.28348 1.15434 -0.001208 -0.001272 0.005287 15.60751 6.28348 8.27901 0.001208 -0.001272 -0.005287 5.61044 1.79132 8.33790 0.001208 0.001272 -0.005287 13.50455 1.79132 1.21322 -0.001208 0.001272 0.005287 20.54205 3.70165 8.78382 0.007290 -0.003433 0.010139 18.56709 3.70165 0.64953 -0.007290 -0.003433 -0.010139 8.57002 4.37315 0.70841 -0.007290 0.003433 -0.010139 10.54497 4.37315 8.84271 0.007290 0.003433 0.010139 21.03726 4.21033 3.94709 0.005159 -0.002906 -0.000999 18.07188 4.21033 5.48626 -0.005159 -0.002906 0.000999 8.07480 3.86447 5.54515 -0.005159 0.002906 0.000999 11.04018 3.86447 4.00597 0.005159 0.002906 -0.000999 20.91169 5.01127 6.23711 0.004376 0.002632 0.002899 18.19745 5.01127 3.19624 -0.004376 0.002632 -0.002899 8.20038 3.06353 3.25512 -0.004376 -0.002632 -0.002899 10.91461 3.06353 6.29599 0.004376 -0.002632 0.002899 21.00456 6.61044 4.37130 0.011007 0.000262 -0.001442 18.10458 6.61044 5.06205 -0.011007 0.000262 0.001442 8.10750 1.46436 5.12093 -0.011007 -0.000262 0.001442 11.00748 1.46436 4.43019 0.011007 -0.000262 -0.001442 20.56371 1.33921 9.43191 -0.005371 -0.006576 0.003231 18.54543 1.33921 0.00143 0.005371 -0.006576 -0.003231 8.54835 6.73559 0.06032 0.005371 0.006576 -0.003231 10.56663 6.73559 9.49080 -0.005371 0.006576 0.003231 21.50943 3.07415 1.46351 -0.003215 0.004263 -0.007965 17.59971 3.07415 7.96984 0.003215 0.004263 0.007965 7.60263 5.00065 8.02873 0.003215 -0.004263 0.007965 11.51235 5.00065 1.52239 -0.003215 -0.004263 -0.007965 22.94793 5.33915 4.96442 -0.006824 0.006823 0.000597 16.16121 5.33915 4.46892 0.006824 0.006823 -0.000597 6.16413 2.73565 4.52781 0.006824 -0.006823 -0.000597 12.95086 2.73565 5.02331 -0.006824 -0.006823 0.000597 3.43389 2.68163 0.13150 -0.002689 0.005996 0.000012 15.68110 2.68163 9.41962 0.002689 0.005996 -0.000012 25.67818 5.39318 9.36074 0.002689 -0.005996 -0.000012 13.43096 5.39318 0.07261 -0.002689 -0.005996 0.000012 1.10311 0.00000 3.13736 0.008629 0.000000 0.016241 18.01188 0.00000 6.41376 -0.008629 0.000000 -0.016241 9.95375 0.00000 6.78159 -0.010438 0.000000 0.000437 9.16123 0.00000 2.76953 0.010438 0.000000 -0.000437 3.73988 2.77585 6.25729 0.007612 -0.003964 -0.001962 15.37511 2.77585 3.29383 -0.007612 -0.003964 0.001962 25.37219 5.29895 3.23494 -0.007612 0.003964 0.001962 13.73695 5.29895 6.19840 0.007612 0.003964 -0.001962 20.48085 5.80890 1.62002 -0.008554 0.002550 0.001848 18.62829 5.80890 7.81333 0.008554 0.002550 -0.001848 8.63121 2.26590 7.87221 0.008554 -0.002550 -0.001848 10.48377 2.26590 1.67891 -0.008554 -0.002550 0.001848 19.77387 2.07754 6.42446 -0.003274 -0.002625 -0.002486 19.33527 2.07754 3.00889 0.003274 -0.002625 0.002486 9.33820 5.99727 3.06777 0.003274 0.002625 0.002486 9.77679 5.99727 6.48334 -0.003274 0.002625 -0.002486 3.64986 2.97280 3.30117 -0.000995 -0.002056 -0.008961 15.46513 2.97280 6.24995 0.000995 -0.002056 0.008961 25.46220 5.10201 6.19106 0.000995 0.002056 0.008961 13.64694 5.10201 3.24229 -0.000995 0.002056 -0.008961 12.17696 0.00000 8.11628 -0.002550 0.000000 -0.001231 6.93803 0.00000 1.43484 0.002550 0.000000 0.001231 1.95584 0.00000 2.64008 -0.013255 0.000000 0.006365 17.15915 0.00000 6.91104 0.013255 0.000000 -0.006365 1.41384 0.00000 4.08466 -0.005145 0.000000 -0.006225 17.70114 0.00000 5.46645 0.005145 0.000000 0.006225 10.85683 0.00000 7.21790 0.018906 0.000000 -0.002311 8.25816 0.00000 2.33321 -0.018906 0.000000 0.002311 9.34122 0.00000 7.53694 0.006517 0.000000 -0.005343 9.77377 0.00000 2.01417 -0.006517 0.000000 0.005343 4.36442 2.44236 6.97375 -0.002617 0.004545 0.007936 14.75056 2.44236 2.57737 0.002617 0.004545 -0.007936 24.74764 5.63244 2.51848 0.002617 -0.004545 -0.007936 14.36150 5.63244 6.91486 -0.002617 -0.004545 0.007936 3.14096 2.02491 6.04625 -0.000165 -0.000400 -0.000307 15.97402 2.02491 3.50487 0.000165 -0.000400 0.000307 25.97110 6.04989 3.44599 0.000165 0.000400 0.000307 13.13804 6.04989 5.98736 -0.000165 0.000400 -0.000307 21.40547 5.79430 1.26595 0.003175 0.000122 -0.002835 17.70367 5.79430 8.16739 -0.003175 0.000122 0.002835 7.70659 2.28050 8.22628 -0.003175 -0.000122 0.002835 11.40839 2.28050 1.32484 0.003175 -0.000122 -0.002835 20.57420 6.26788 2.48626 0.000821 0.001848 0.003324 18.53494 6.26788 6.94709 -0.000821 0.001848 -0.003324 8.53787 1.80692 7.00598 -0.000821 -0.001848 -0.003324 10.57712 1.80692 2.54514 0.000821 -0.001848 0.003324 20.61878 1.60327 6.29298 0.010544 0.003387 -0.006606 18.49036 1.60327 3.14036 -0.010544 0.003387 0.006606 8.49328 6.47153 3.19925 -0.010544 -0.003387 0.006606 10.62170 6.47153 6.35187 0.010544 -0.003387 -0.006606 19.06640 1.38267 6.44111 -0.005612 0.004882 0.000723 20.04274 1.38267 2.99224 0.005612 0.004882 -0.000723 10.04567 6.69213 3.05112 0.005612 -0.004882 -0.000723 9.06932 6.69213 6.49999 -0.005612 -0.004882 0.000723 3.79625 2.00387 3.17752 0.000852 0.008234 0.003065 15.31874 2.00387 6.37360 -0.000852 0.008234 -0.003065 25.31581 6.07094 6.31471 -0.000852 -0.008234 -0.003065 13.79333 6.07094 3.11864 0.000852 -0.008234 0.003065 22.81204 3.17367 2.68100 0.003951 0.001157 0.001742 16.29710 3.17367 6.75235 -0.003951 0.001157 -0.001742 6.30002 4.90114 6.81123 -0.003951 -0.001157 -0.001742 12.81496 4.90114 2.73989 0.003951 -0.001157 0.001742 13.10858 0.00000 7.78246 0.012089 0.000000 -0.002862 6.00641 0.00000 1.76866 -0.012089 0.000000 0.002862 12.19198 0.00000 9.09734 0.006951 0.000000 0.005135 6.92301 0.00000 0.45378 -0.006951 0.000000 -0.005135 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9360016136 eV energy without entropy= -688.9360016136 energy(sigma->0) = -688.93600161 d Force = 0.2436855E-03[ 0.104E-03, 0.383E-03] d Energy = 0.2578418E-03-0.142E-04 d Force = 0.4432157E+00[ 0.443E+00, 0.444E+00] d Ewald = 0.4272978E+00 0.159E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000258 1 .order -0.000247 -0.000392 -0.000103 (g-gl).g = 0.103E-02 g.g = 0.100E-02 gl.gl = 0.176E-02 g(Force) = 0.985E-03 g(Stress)= 0.171E-04 ortho = 0.192E-03 gamma = 0.58268 trial = 0.35197 opt step = 0.47657 (harmonic = 0.47657) maximal distance =0.00190542 next E = -688.936009 (d E = -0.00027) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.0 % volume of typ 2: 5.4 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.6 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.029 6.007 0.206 8.242 2 2.029 6.007 0.206 8.242 3 2.051 6.053 0.268 8.372 4 2.051 6.053 0.268 8.372 5 2.032 6.021 0.225 8.278 6 2.033 6.021 0.225 8.278 7 2.032 6.021 0.225 8.278 8 2.033 6.021 0.225 8.278 9 0.250 0.387 0.261 0.898 10 0.255 0.380 0.253 0.889 11 0.259 0.398 0.263 0.920 12 0.259 0.398 0.263 0.920 13 0.248 0.376 0.248 0.872 14 0.248 0.376 0.248 0.872 15 0.248 0.376 0.248 0.872 16 0.248 0.376 0.248 0.872 17 1.047 1.900 0.824 3.771 18 1.047 1.900 0.824 3.771 19 1.047 1.900 0.824 3.771 20 1.047 1.900 0.824 3.771 21 1.048 1.902 0.826 3.776 22 1.048 1.902 0.826 3.776 23 1.048 1.902 0.826 3.776 24 1.048 1.902 0.826 3.776 25 1.318 2.859 0.003 4.180 26 1.318 2.859 0.003 4.180 27 1.318 2.852 0.003 4.173 28 1.318 2.852 0.003 4.173 29 1.317 2.857 0.003 4.177 30 1.317 2.857 0.003 4.177 31 1.317 2.857 0.003 4.177 32 1.317 2.857 0.003 4.177 33 1.259 2.929 0.015 4.203 34 1.259 2.929 0.015 4.203 35 1.259 2.929 0.015 4.203 36 1.259 2.929 0.015 4.203 37 1.263 2.926 0.016 4.205 38 1.263 2.926 0.016 4.205 39 1.263 2.926 0.016 4.205 40 1.263 2.926 0.016 4.205 41 1.260 2.921 0.015 4.197 42 1.260 2.921 0.015 4.197 43 1.260 2.921 0.015 4.197 44 1.260 2.921 0.015 4.197 45 1.257 2.922 0.013 4.192 46 1.257 2.922 0.013 4.192 47 1.257 2.922 0.013 4.192 48 1.257 2.922 0.013 4.192 49 1.253 2.937 0.013 4.203 50 1.253 2.937 0.013 4.203 51 1.253 2.937 0.013 4.203 52 1.253 2.937 0.013 4.203 53 1.260 2.923 0.015 4.197 54 1.260 2.923 0.014 4.197 55 1.260 2.923 0.015 4.197 56 1.260 2.923 0.014 4.197 57 1.258 2.923 0.014 4.196 58 1.258 2.923 0.014 4.196 59 1.258 2.923 0.014 4.196 60 1.258 2.923 0.014 4.196 61 1.269 2.898 0.017 4.184 62 1.269 2.898 0.017 4.184 63 1.269 2.898 0.017 4.184 64 1.269 2.898 0.017 4.184 65 1.241 2.955 0.013 4.210 66 1.241 2.955 0.013 4.210 67 1.231 2.995 0.012 4.238 68 1.231 2.995 0.012 4.238 69 1.237 2.973 0.012 4.222 70 1.237 2.973 0.012 4.222 71 1.237 2.973 0.012 4.222 72 1.237 2.973 0.012 4.222 73 1.243 2.964 0.014 4.220 74 1.243 2.964 0.014 4.220 75 1.243 2.964 0.014 4.220 76 1.243 2.964 0.014 4.220 77 1.232 2.988 0.012 4.232 78 1.232 2.988 0.012 4.232 79 1.232 2.988 0.012 4.232 80 1.232 2.988 0.012 4.232 81 1.232 2.988 0.012 4.232 82 1.232 2.988 0.012 4.231 83 1.232 2.988 0.012 4.232 84 1.232 2.988 0.012 4.231 85 1.238 2.965 0.013 4.216 86 1.238 2.965 0.013 4.216 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.146 0.006 0.000 0.152 90 0.146 0.006 0.000 0.152 91 0.140 0.006 0.000 0.146 92 0.140 0.006 0.000 0.146 93 0.155 0.006 0.000 0.162 94 0.155 0.006 0.000 0.162 95 0.142 0.006 0.000 0.148 96 0.142 0.006 0.000 0.148 97 0.142 0.006 0.000 0.148 98 0.142 0.006 0.000 0.148 99 0.150 0.006 0.000 0.157 100 0.150 0.006 0.000 0.157 101 0.150 0.006 0.000 0.157 102 0.150 0.006 0.000 0.157 103 0.148 0.006 0.000 0.154 104 0.148 0.006 0.000 0.154 105 0.148 0.006 0.000 0.154 106 0.148 0.006 0.000 0.154 107 0.151 0.006 0.000 0.158 108 0.151 0.006 0.000 0.158 109 0.151 0.006 0.000 0.158 110 0.151 0.006 0.000 0.158 111 0.152 0.006 0.000 0.158 112 0.152 0.006 0.000 0.158 113 0.152 0.006 0.000 0.158 114 0.152 0.006 0.000 0.158 115 0.146 0.006 0.000 0.152 116 0.146 0.006 0.000 0.152 117 0.146 0.006 0.000 0.152 118 0.146 0.006 0.000 0.152 119 0.149 0.006 0.000 0.155 120 0.149 0.006 0.000 0.155 121 0.149 0.006 0.000 0.155 122 0.149 0.006 0.000 0.155 123 0.144 0.006 0.000 0.150 124 0.144 0.006 0.000 0.150 125 0.144 0.006 0.000 0.150 126 0.144 0.006 0.000 0.150 127 0.148 0.006 0.000 0.155 128 0.148 0.006 0.000 0.155 129 0.150 0.006 0.000 0.156 130 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 111.24 248.59 11.27 371.09 total amount of memory used by VASP MPI-rank0 368559. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 223268. kBytes fftplans : 12241. kBytes grid : 60466. kBytes one-center: 1054. kBytes wavefun : 41530. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 357846.969 User time (sec): 357620.720 System time (sec): 226.245 Elapsed time (sec): 358731.758 Maximum memory used (kb): 841828. Average memory used (kb): N/A Minor page faults: 3519074 Major page faults: 0 Voluntary context switches: 31396