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 2023.02.12 12:46:08 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_600_D2 PREC = Accurate ENCUT = 600 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 = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 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= 0.0006 (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= 0.0009 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0013 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0168 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0004 (will be added to EATOM!!) POSCAR: kainite_222_600_D2 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 = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 42936 dimension x,y,z NGX = 160 NGY = 108 NGZ = 80 dimension x,y,z NGXF= 320 NGYF= 216 NGZF= 160 support grid NGXF= 320 NGYF= 216 NGZF= 160 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 13.52, 14.10, 14.01 a.u. NGXF,Y,Z is equivalent to a cutoff of 27.04, 28.19, 28.02 a.u. SYSTEM = kainite_222_600_D2 POSCAR = kainite_222_600_D2 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 = 600.0 eV 44.10 Ry 6.64 a.u. 39.29 25.44 18.96*2*pi/ulx,y,z ENINI = 600.0 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 : 600.00 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: 50293 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 50200 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 50192 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 50288 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 50258 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 50230 maximum and minimum number of plane-waves per node : 50293 50192 maximum number of plane-waves: 50293 maximum index in each direction: IXMAX= 39 IYMAX= 25 IZMAX= 18 IXMIN= -39 IYMIN= -25 IZMIN= -19 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 160 NGY is ok and might be reduce to 108 NGZ is ok and might be reduce to 80 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 481894. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 292970. kBytes fftplans : 17395. kBytes grid : 86307. kBytes one-center: 1054. kBytes wavefun : 54168. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 79 NGY = 51 NGZ = 37 (NGX =320 NGY =216 NGZ =160) gives a total of 149073 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 1367 (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 : 4224 total energy-change (2. order) : 0.4466425E+04 (-0.3070461E+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 = 1785.90888258 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02232480 eigenvalues EBANDS = -672.47954151 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4466.42491425 eV energy without entropy = 4466.44723905 energy(sigma->0) = 4466.43607665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4820321E+04 (-0.4707687E+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 = 1785.90888258 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5492.82247800 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.89569744 eV energy without entropy = -353.89569744 energy(sigma->0) = -353.89569744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3892733E+03 (-0.3876854E+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 = 1785.90888258 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5882.09579703 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -743.16901647 eV energy without entropy = -743.16901647 energy(sigma->0) = -743.16901647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.7972638E+01 (-0.7951858E+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 = 1785.90888258 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5890.06843465 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.14165409 eV energy without entropy = -751.14165409 energy(sigma->0) = -751.14165409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5103764E+00 (-0.5102237E+00) number of electron 559.9999988 magnetization augmentation part 42.6892157 magnetization Broyden mixing: rms(total) = 0.13262E+02 rms(broyden)= 0.13262E+02 rms(prec ) = 0.13766E+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 = 1785.90888258 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5890.57881103 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.65203048 eV energy without entropy = -751.65203048 energy(sigma->0) = -751.65203048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7782670E+02 (-0.3254821E+02) number of electron 559.9999989 magnetization augmentation part 35.3918188 magnetization Broyden mixing: rms(total) = 0.76876E+01 rms(broyden)= 0.76874E+01 rms(prec ) = 0.77324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 1.7233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13882.55362062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.13949725 PAW double counting = 41948.62685745 -41589.08312732 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5000.56509933 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.82533414 eV energy without entropy = -673.82533414 energy(sigma->0) = -673.82533414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8230645E-01 (-0.2151825E+01) number of electron 559.9999989 magnetization augmentation part 35.0194189 magnetization Broyden mixing: rms(total) = 0.12417E+01 rms(broyden)= 0.12417E+01 rms(prec ) = 0.12958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 1.1392 1.6693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14054.09327445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.53562407 PAW double counting = 61849.13513614 -61491.90290450 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4839.19238029 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.90764059 eV energy without entropy = -673.90764059 energy(sigma->0) = -673.90764059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1645508E+00 (-0.1242309E+00) number of electron 559.9999989 magnetization augmentation part 35.2746109 magnetization Broyden mixing: rms(total) = 0.40236E+00 rms(broyden)= 0.40236E+00 rms(prec ) = 0.44772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 1.0713 2.0558 1.5040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.26502236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.43447406 PAW double counting = 64889.23989484 -64532.82000885 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4826.94258593 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.74308980 eV energy without entropy = -673.74308980 energy(sigma->0) = -673.74308980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2644029E-02 (-0.2401557E-01) number of electron 559.9999989 magnetization augmentation part 35.2252418 magnetization Broyden mixing: rms(total) = 0.10529E+00 rms(broyden)= 0.10529E+00 rms(prec ) = 0.12867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 2.3938 1.6411 1.0947 1.0947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.14838722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.42939276 PAW double counting = 66435.81113133 -66080.51352789 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4785.92921320 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.74044578 eV energy without entropy = -673.74044578 energy(sigma->0) = -673.74044578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7697192E-02 (-0.5859867E-02) number of electron 559.9999989 magnetization augmentation part 35.1992558 magnetization Broyden mixing: rms(total) = 0.53664E-01 rms(broyden)= 0.53662E-01 rms(prec ) = 0.64318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 2.3235 1.9948 1.1986 1.1986 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.74157762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.17885178 PAW double counting = 66757.16880710 -66401.97488423 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4774.98949844 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.74814297 eV energy without entropy = -673.74814297 energy(sigma->0) = -673.74814297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2644517E-02 (-0.1184001E-02) number of electron 559.9999989 magnetization augmentation part 35.2087376 magnetization Broyden mixing: rms(total) = 0.25619E-01 rms(broyden)= 0.25618E-01 rms(prec ) = 0.33780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 2.5766 2.2092 1.4331 1.0449 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14122.83612453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.24312777 PAW double counting = 66695.40716274 -66340.08970874 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.08540317 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.75078748 eV energy without entropy = -673.75078748 energy(sigma->0) = -673.75078748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2807537E-03 (-0.4168866E-03) number of electron 559.9999989 magnetization augmentation part 35.2061874 magnetization Broyden mixing: rms(total) = 0.83161E-02 rms(broyden)= 0.83147E-02 rms(prec ) = 0.13427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 2.7667 2.4708 1.5574 1.1353 0.9952 1.0309 1.0309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.16482767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.39514572 PAW double counting = 66682.29202848 -66326.93579477 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4769.94777845 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.75106824 eV energy without entropy = -673.75106824 energy(sigma->0) = -673.75106824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2546112E-04 (-0.1509582E-03) number of electron 559.9999989 magnetization augmentation part 35.2086465 magnetization Broyden mixing: rms(total) = 0.57299E-02 rms(broyden)= 0.57294E-02 rms(prec ) = 0.73573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6231 3.1395 2.3486 1.9314 1.2383 1.2383 0.9799 1.0543 1.0543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.04034647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.40460136 PAW double counting = 66666.08353761 -66310.69460343 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4769.11444120 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.75109370 eV energy without entropy = -673.75109370 energy(sigma->0) = -673.75109370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1756234E-04 (-0.5526553E-04) number of electron 559.9999989 magnetization augmentation part 35.2079619 magnetization Broyden mixing: rms(total) = 0.33480E-02 rms(broyden)= 0.33476E-02 rms(prec ) = 0.39471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 3.4029 2.4191 1.9149 1.4669 1.1272 1.1272 0.9420 1.0466 1.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.62983336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.42073027 PAW double counting = 66675.07830886 -66319.70180759 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.52866788 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.75111126 eV energy without entropy = -673.75111126 energy(sigma->0) = -673.75111126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.5090515E-05 (-0.8690159E-05) number of electron 559.9999989 magnetization augmentation part 35.2079619 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.66469839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.41686590 PAW double counting = 66669.32907352 -66313.95634515 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.48616050 atomic energy EATOM = 35773.73584466 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.75110617 eV energy without entropy = -673.75110617 energy(sigma->0) = -673.75110617 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2619 2 -35.2619 3 -34.9185 4 -34.9185 5 -34.8526 6 -34.8526 7 -34.8526 8 -34.8526 9 -39.3476 10 -39.2607 11 -38.7640 12 -38.7640 13 -38.6767 14 -38.6767 15 -38.6767 16 -38.6767 17 -94.7949 18 -94.7949 19 -94.7949 20 -94.7949 21 -94.5487 22 -94.5487 23 -94.5487 24 -94.5487 25 -93.8963 26 -93.8963 27 -93.6493 28 -93.6493 29 -93.2022 30 -93.2022 31 -93.2022 32 -93.2022 33 -74.0435 34 -74.0435 35 -74.0435 36 -74.0435 37 -74.1980 38 -74.1980 39 -74.1980 40 -74.1980 41 -74.3530 42 -74.3530 43 -74.3530 44 -74.3530 45 -74.4989 46 -74.4989 47 -74.4989 48 -74.4989 49 -74.3227 50 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9.28875 -0.651397 0.120701 -0.077518 13.22657 5.39521 0.16824 0.651397 0.120701 0.077518 0.61141 0.00000 2.07231 -0.482333 -0.000000 -0.016162 18.25536 0.00000 7.38468 0.482333 -0.000000 0.016162 9.66794 0.00000 6.80894 -0.188548 -0.000000 1.322115 9.19884 0.00000 2.64805 0.188548 -0.000000 -1.322115 3.65556 2.81428 6.16539 -0.447947 -0.803488 0.105008 15.21122 2.81428 3.29160 0.447947 -0.803488 -0.105008 25.04832 5.27692 3.29160 0.447947 0.803488 -0.105008 13.49266 5.27692 6.16539 -0.447947 0.803488 0.105008 20.06325 5.80090 1.38611 -0.641689 0.006446 0.377509 18.47772 5.80090 8.07088 0.641689 0.006446 -0.377509 8.64062 2.29030 8.07088 0.641689 -0.006446 -0.377509 10.22615 2.29030 1.38611 -0.641689 -0.006446 0.377509 19.53980 2.19255 6.13220 0.097367 -0.908148 0.651277 19.00118 2.19255 3.32480 -0.097367 -0.908148 -0.651277 9.16408 5.89865 3.32480 -0.097367 0.908148 -0.651277 9.70270 5.89865 6.13220 0.097367 0.908148 0.651277 3.59236 3.00976 3.23930 -0.214476 0.023850 -0.231627 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0.466015 0.275986 25.62918 6.07002 3.46126 -0.070671 -0.466015 0.275986 12.91180 6.07002 5.99573 0.070671 -0.466015 -0.275986 21.05246 5.90658 1.32398 -0.293232 0.433994 0.291492 17.48851 5.90658 8.13301 0.293232 0.433994 -0.291492 7.65141 2.18462 8.13301 0.293232 -0.433994 -0.291492 11.21536 2.18462 1.32398 -0.293232 -0.433994 0.291492 19.59303 6.53607 1.87248 1.021725 -1.075308 -0.094014 18.94795 6.53607 7.58451 -1.021725 -1.075308 0.094014 9.11085 1.55513 7.58451 -1.021725 1.075308 0.094014 9.75593 1.55513 1.87248 1.021725 1.075308 -0.094014 20.41952 1.72828 6.15650 -0.340626 0.403852 -0.108982 18.12146 1.72828 3.30049 0.340626 0.403852 0.108982 8.28436 6.36292 3.30049 0.340626 -0.403852 0.108982 10.58242 6.36292 6.15650 -0.340626 -0.403852 -0.108982 18.94778 1.51953 6.57261 0.296533 1.278566 -0.113695 19.59320 1.51953 2.88438 -0.296533 1.278566 0.113695 9.75610 6.57167 2.88438 -0.296533 -1.278566 0.113695 9.11068 6.57167 6.57261 0.296533 -1.278566 -0.113695 3.68262 2.02927 3.09244 -0.193787 0.375832 -0.005123 15.18416 2.02927 6.36456 0.193787 0.375832 0.005123 25.02126 6.06193 6.36456 0.193787 -0.375832 0.005123 13.51972 6.06193 3.09244 -0.193787 -0.375832 -0.005123 22.44384 3.31739 2.77090 0.316084 -0.427344 0.164626 16.09713 3.31739 6.68609 -0.316084 -0.427344 -0.164626 6.26003 4.77381 6.68609 -0.316084 0.427344 -0.164626 12.60674 4.77381 2.77090 0.316084 0.427344 0.164626 12.96977 0.00000 7.57505 -0.190471 -0.000000 0.638495 5.89701 0.00000 1.88194 0.190471 -0.000000 -0.638495 12.00368 0.00000 8.95861 0.616973 -0.000000 -0.717755 6.86309 0.00000 0.49838 -0.616973 -0.000000 0.717755 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -685.8946226360 eV energy without entropy= -685.8946226360 energy(sigma->0) = -685.89462264 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1774717E+01 (-0.4784434E+02) number of electron 559.9999994 magnetization augmentation part 35.5943363 magnetization free energy = -0.671976394457E+03 energy without entropy= -0.671976394457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6125046E+00 (-0.1516651E+01) number of electron 559.9999994 magnetization augmentation part 35.3963993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 1.0249 free energy = -0.672588899032E+03 energy without entropy= -0.672588899032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2775191E+00 (-0.1217737E+00) number of electron 559.9999994 magnetization augmentation part 35.1371859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 1.1409 1.8378 free energy = -0.672311379940E+03 energy without entropy= -0.672311379940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.6314266E-01 (-0.2450083E-01) number of electron 559.9999994 magnetization augmentation part 35.1891212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 2.5069 0.9999 0.9999 free energy = -0.672248237284E+03 energy without entropy= -0.672248237284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.4318154E-02 (-0.5550544E-02) number of electron 559.9999994 magnetization augmentation part 35.2041406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.5116 1.1574 1.1574 0.8644 free energy = -0.672243919130E+03 energy without entropy= -0.672243919130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7984769E-03 (-0.1594947E-02) number of electron 559.9999994 magnetization augmentation part 35.2040949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 2.5486 1.2861 1.2861 0.9256 0.9256 free energy = -0.672243120653E+03 energy without entropy= -0.672243120653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6438500E-03 (-0.2184145E-03) number of electron 559.9999994 magnetization augmentation part 35.2081437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.0955 2.0955 1.1427 0.9736 1.0155 1.0155 free energy = -0.672242476803E+03 energy without entropy= -0.672242476803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1421422E-03 (-0.5671213E-04) number of electron 559.9999994 magnetization augmentation part 35.2093914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 2.5666 1.7796 1.5348 0.9390 0.9390 1.0318 1.0318 free energy = -0.672242334661E+03 energy without entropy= -0.672242334661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4872823E-04 (-0.1557558E-04) number of electron 559.9999994 magnetization augmentation part 35.2095963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 2.2353 2.2353 2.0538 1.0224 1.0224 1.1584 0.9075 0.9075 free energy = -0.672242285932E+03 energy without entropy= -0.672242285932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1918343E-05 (-0.6096634E-05) number of electron 559.9999994 magnetization augmentation part 35.2095963 magnetization free energy = -0.672242284014E+03 energy without entropy= -0.672242284014E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1932 2 -35.1932 3 -34.8519 4 -34.8519 5 -35.0008 6 -35.0008 7 -35.0008 8 -35.0008 9 -38.9877 10 -38.8429 11 -39.0035 12 -39.0035 13 -38.9428 14 -38.9428 15 -38.9428 16 -38.9428 17 -95.0853 18 -95.0853 19 -95.0853 20 -95.0853 21 -94.7705 22 -94.7705 23 -94.7705 24 -94.7705 25 -93.8004 26 -93.8004 27 -93.3950 28 -93.3950 29 -93.3075 30 -93.3076 31 -93.3075 32 -93.3076 33 -74.6094 34 -74.6094 35 -74.6094 36 -74.6094 37 -74.9190 38 -74.9190 39 -74.9190 40 -74.9190 41 -74.5045 42 -74.5045 43 -74.5045 44 -74.5045 45 -74.2662 46 -74.2662 47 -74.2662 48 -74.2662 49 -74.0605 50 -74.0605 51 -74.0605 52 -74.0605 53 -74.3794 54 -74.3794 55 -74.3794 56 -74.3794 57 -74.5687 58 -74.5687 59 -74.5687 60 -74.5687 61 -74.0334 62 -74.0334 63 -74.0334 64 -74.0334 65 -76.1978 66 -76.1978 67 -75.8178 68 -75.8178 69 -75.1824 70 -75.1824 71 -75.1824 72 -75.1824 73 -74.7836 74 -74.7836 75 -74.7836 76 -74.7836 77 -75.1906 78 -75.1906 79 -75.1906 80 -75.1906 81 -75.1766 82 -75.1766 83 -75.1766 84 -75.1766 85 -75.3018 86 -75.3018 87 -39.3223 88 -39.3223 89 -41.0496 90 -41.0496 91 -38.4105 92 -38.4105 93 -41.5197 94 -41.5197 95 -38.2523 96 -38.2522 97 -38.2523 98 -38.2522 99 -39.3529 100 -39.3530 101 -39.3529 102 -39.3530 103 -37.9054 104 -37.9054 105 -37.9054 106 -37.9054 107 -39.7660 108 -39.7659 109 -39.7660 110 -39.7659 111 -39.2199 112 -39.2199 113 -39.2199 114 -39.2199 115 -40.2170 116 -40.2171 117 -40.2170 118 -40.2171 119 -38.7211 120 -38.7211 121 -38.7211 122 -38.7211 123 -38.8180 124 -38.8179 125 -38.8180 126 -38.8179 127 -38.6534 128 -38.6534 129 -39.1152 130 -39.1152 E-fermi : -0.1330 XC(G=0): -8.5612 alpha+bet : -7.7503 Fermi energy: -0.1330151367 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9169 2.00000 2 -27.9169 2.00000 3 -27.7353 2.00000 4 -27.7351 2.00000 5 -27.7278 2.00000 6 -27.7277 2.00000 7 -27.5930 2.00000 8 -27.5930 2.00000 9 -23.2071 2.00000 10 -23.1984 2.00000 11 -23.1390 2.00000 12 -23.1374 2.00000 13 -22.8662 2.00000 14 -22.8601 2.00000 15 -22.8034 2.00000 16 -22.7982 2.00000 17 -21.2027 2.00000 18 -21.1863 2.00000 19 -21.0768 2.00000 20 -21.0638 2.00000 21 -20.4428 2.00000 22 -20.3821 2.00000 23 -20.2956 2.00000 24 -20.2411 2.00000 25 -20.0664 2.00000 26 -20.0638 2.00000 27 -19.9739 2.00000 28 -19.9714 2.00000 29 -19.9402 2.00000 30 -19.9358 2.00000 31 -19.8888 2.00000 32 -19.8868 2.00000 33 -19.8726 2.00000 34 -19.8721 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3.706488 0.000000 -4.279239 9.22447 -0.00000 2.61979 -3.706488 0.000000 4.279239 3.65492 2.78933 6.20376 1.628716 1.712217 0.721699 15.25740 2.78933 3.34159 -1.628716 1.712217 -0.721699 25.10442 5.34212 3.36919 -1.628716 -1.712217 -0.721699 13.50194 5.34212 6.23137 1.628716 -1.712217 0.721699 20.05643 5.83007 1.46580 2.393054 -3.057039 -1.829125 18.54993 5.83007 8.13476 -2.393054 -3.057039 1.829125 8.70291 2.30138 8.10716 -2.393054 3.057039 1.829125 10.20941 2.30138 1.43819 2.393054 3.057039 -1.829125 19.58149 2.15943 6.24154 1.143122 3.772419 -1.637487 19.02487 2.15943 3.35902 -1.143122 3.772419 1.637487 9.17785 5.97202 3.33141 -1.143122 -3.772419 1.637487 9.73447 5.97202 6.21394 1.143122 -3.772419 -1.637487 3.59469 3.02589 3.25027 0.976341 0.164684 0.639468 15.31764 3.02589 6.29508 -0.976341 0.164684 -0.639468 25.16465 5.10556 6.32269 -0.976341 -0.164684 -0.639468 13.44170 5.10556 3.27787 0.976341 -0.164684 0.639468 12.05797 -0.00000 8.02369 0.210197 0.000000 -1.032920 6.85435 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-0.187034 7.69606 2.17445 8.17087 0.943670 -0.099422 -0.187034 11.21626 2.17445 1.37448 -0.943670 -0.099422 0.187034 19.66735 6.51645 1.93006 -1.232545 2.400806 2.122185 18.93900 6.51645 7.67050 1.232545 2.400806 -2.122185 9.09199 1.61500 7.64289 1.232545 -2.400806 -2.122185 9.82034 1.61500 1.90246 -1.232545 -2.400806 2.122185 20.44091 1.75646 6.23154 1.331784 -0.779567 0.014898 18.16544 1.75646 3.36903 -1.331784 -0.779567 -0.014898 8.31843 6.37499 3.34142 -1.331784 0.779567 -0.014898 10.59390 6.37499 6.20393 1.331784 0.779567 0.014898 18.99962 1.58907 6.64493 -2.440879 -2.181325 2.018190 19.60673 1.58907 2.95563 2.440879 -2.181325 -2.018190 9.75972 6.54237 2.92803 2.440879 2.181325 -2.018190 9.15261 6.54237 6.61732 -2.440879 2.181325 2.018190 3.68565 2.05759 3.11408 -0.091336 -0.223618 -0.067618 15.22668 2.05759 6.43127 0.091336 -0.223618 0.067618 25.07369 6.07386 6.45888 0.091336 0.223618 0.067618 13.53266 6.07386 3.14168 -0.091336 0.223618 -0.067618 22.48952 3.31318 2.85227 -0.867554 0.064703 -0.565605 16.11683 3.31318 6.74829 0.867554 0.064703 0.565605 6.26982 4.81827 6.72068 0.867554 -0.064703 0.565605 12.64251 4.81827 2.82467 -0.867554 -0.064703 -0.565605 12.99498 -0.00000 7.67071 -0.278354 0.000000 0.245222 5.91734 -0.00000 1.87464 0.278354 0.000000 -0.245222 12.07062 -0.00000 8.99117 0.160368 0.000000 0.610569 6.84171 -0.00000 0.55418 -0.160368 0.000000 -0.610569 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.2883981079 eV energy without entropy= -684.2883981079 energy(sigma->0) = -684.28839811 d Force =-0.1899426E+01[-0.718E+01, 0.338E+01] d Energy =-0.1606225E+01-0.293E+00 d Force = 0.1505548E+03[ 0.123E+03, 0.178E+03] d Ewald = 0.7771797E+02 0.728E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.606225 1 .order 1.788832 -3.518962 7.096626 (g-gl).g = 0.352E+01 g.g = 0.352E+01 gl.gl = 0.000E+00 g(Force) = 0.337E+01 g(Stress)= 0.150E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35513 (harmonic = 0.33149) maximal distance =0.02281267 next E = -686.527639 (d E = -0.63302) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2152139E+01 (-0.1995346E+02) number of electron 559.9999979 magnetization augmentation part 35.0025830 magnetization free energy = -0.674394425143E+03 energy without entropy= -0.674394425143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1416882E+00 (-0.6401265E+00) number of electron 559.9999979 magnetization augmentation part 35.1713283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 1.3480 free energy = -0.674536113377E+03 energy without entropy= -0.674536113377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1022149E+00 (-0.5419744E-01) number of electron 559.9999979 magnetization augmentation part 35.2759031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 1.0295 1.9560 free energy = -0.674433898500E+03 energy without entropy= -0.674433898500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1504947E-01 (-0.1116001E-01) number of electron 559.9999979 magnetization augmentation part 35.2176748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.0776 1.0492 1.0492 free energy = -0.674418849026E+03 energy without entropy= -0.674418849026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9060017E-03 (-0.1038639E-02) number of electron 559.9999979 magnetization augmentation part 35.2125888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 2.1815 0.8854 1.2737 1.2737 free energy = -0.674417943024E+03 energy without entropy= -0.674417943024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3639722E-03 (-0.2034498E-03) number of electron 559.9999979 magnetization augmentation part 35.2048566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 1.9100 1.9100 0.9719 0.9719 1.1089 free energy = -0.674417579052E+03 energy without entropy= -0.674417579052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1352302E-03 (-0.4029958E-04) number of electron 559.9999979 magnetization augmentation part 35.2028547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 2.2277 2.2277 1.1494 1.1494 0.9362 0.9362 free energy = -0.674417443822E+03 energy without entropy= -0.674417443822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4630093E-04 (-0.1752745E-04) number of electron 559.9999979 magnetization augmentation part 35.2023367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 2.4480 1.8485 1.7904 1.0380 1.0380 1.1006 0.9008 free energy = -0.674417397521E+03 energy without entropy= -0.674417397521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1041731E-04 (-0.7083202E-05) number of electron 559.9999979 magnetization augmentation part 35.2022429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.8834 1.9836 1.6737 1.3096 1.0455 1.0455 0.8577 0.8577 free energy = -0.674417387103E+03 energy without entropy= -0.674417387103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.3613750E-06 (-0.1458518E-05) number of electron 559.9999979 magnetization augmentation part 35.2022429 magnetization free energy = -0.674417387465E+03 energy without entropy= -0.674417387465E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2354 2 -35.2354 3 -34.8907 4 -34.8907 5 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.5258006027 eV energy without entropy= -686.5258006027 energy(sigma->0) = -686.52580060 d Force = 0.2343679E+01[ 0.800E-01, 0.461E+01] d Energy = 0.2237402E+01 0.106E+00 d Force =-0.9020437E+02[-0.102E+03,-0.788E+02] d Ewald =-0.4354491E+02-0.467E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6025139E+00 (-0.1157387E+02) number of electron 559.9999967 magnetization augmentation part 35.3846240 magnetization free energy = -0.675019900965E+03 energy without entropy= -0.675019900965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2377962E-02 (-0.3038352E+00) number of electron 559.9999967 magnetization augmentation part 35.1097462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 1.1833 free energy = -0.675017523004E+03 energy without entropy= -0.675017523004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7051033E-01 (-0.2362565E-01) number of electron 559.9999967 magnetization augmentation part 34.9898167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 1.1351 1.9528 free energy = -0.674947012678E+03 energy without entropy= -0.674947012678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1006963E-01 (-0.5584306E-02) number of electron 559.9999967 magnetization augmentation part 35.0704995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 2.5180 1.0525 1.0525 free energy = -0.674936943051E+03 energy without entropy= -0.674936943051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2073764E-03 (-0.7959781E-03) number of electron 559.9999967 magnetization augmentation part 35.0703506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 2.3577 1.2185 1.2185 0.9314 free energy = -0.674936735675E+03 energy without entropy= -0.674936735675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1723756E-03 (-0.1907854E-03) number of electron 559.9999967 magnetization augmentation part 35.0713298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 2.3267 1.4175 1.4175 0.9200 0.9200 free energy = -0.674936563299E+03 energy without entropy= -0.674936563299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4903183E-04 (-0.3049769E-04) number of electron 559.9999967 magnetization augmentation part 35.0728334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 2.2782 1.8483 1.3851 0.9482 1.0342 1.0342 free energy = -0.674936514267E+03 energy without entropy= -0.674936514267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.2058495E-04 (-0.7761514E-05) number of electron 559.9999967 magnetization augmentation part 35.0739898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 2.5692 1.7403 1.7403 0.9672 0.9672 1.0337 1.0337 free energy = -0.674936493683E+03 energy without entropy= -0.674936493683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.5918744E-05 (-0.2062988E-05) number of electron 559.9999967 magnetization augmentation part 35.0739898 magnetization free energy = -0.674936487764E+03 energy without entropy= -0.674936487764E+03 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20.44449 1.75416 6.24530 0.421235 -0.240182 0.002549 18.14340 1.75416 3.37927 -0.421235 -0.240182 -0.002549 8.30169 6.39400 3.34922 -0.421235 0.240182 -0.002549 10.60279 6.39400 6.21525 0.421235 0.240182 0.002549 18.96894 1.58369 6.68203 -0.048995 0.341551 0.307899 19.61895 1.58369 2.94254 0.048995 0.341551 -0.307899 9.77725 6.56446 2.91249 0.048995 -0.341551 -0.307899 9.12723 6.56446 6.65198 -0.048995 -0.341551 0.307899 3.68051 2.06349 3.11855 -0.011748 -0.089404 0.010184 15.22397 2.06349 6.44591 0.011748 -0.089404 -0.010184 25.06567 6.08466 6.47596 0.011748 0.089404 -0.010184 13.52222 6.08466 3.14860 -0.011748 0.089404 0.010184 22.47064 3.31497 2.85645 -0.212291 -0.050460 -0.112461 16.11725 3.31497 6.76812 0.212291 -0.050460 0.112461 6.27554 4.83319 6.73807 0.212291 0.050460 0.112461 12.62894 4.83319 2.82640 -0.212291 0.050460 -0.112461 12.98337 -0.00000 7.69773 0.162146 0.000000 -0.075819 5.92111 -0.00000 1.86674 -0.162146 0.000000 0.075819 12.07628 -0.00000 9.00655 0.028072 0.000000 -0.059209 6.82820 -0.00000 0.55792 -0.028072 0.000000 0.059209 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9358294395 eV energy without entropy= -686.9358294395 energy(sigma->0) = -686.93582944 d Force = 0.3841307E+00[-0.334E+00, 0.110E+01] d Energy = 0.4100288E+00-0.259E-01 d Force = 0.3453575E+02[ 0.331E+02, 0.360E+02] d Ewald =-0.3727716E+02 0.718E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.410029 1 .order -0.415273 -1.202406 0.371860 (g-gl).g = 0.141E+01 g.g = 0.139E+01 gl.gl = 0.352E+01 g(Force) = 0.131E+01 g(Stress)= 0.770E-01 ortho =-0.217E-01 gamma = 0.40093 trial = 0.87103 opt step = 0.66210 (harmonic = 0.66528) maximal distance =0.03786003 next E = -686.980498 (d E = -0.45470) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2445732E-01 (-0.6653213E+00) number of electron 559.9999966 magnetization augmentation part 35.0353655 magnetization free energy = -0.674960950998E+03 energy without entropy= -0.674960950998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1487421E-02 (-0.1740339E-01) number of electron 559.9999966 magnetization augmentation part 35.1018164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 1.3099 free energy = -0.674959463577E+03 energy without entropy= -0.674959463577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3834282E-02 (-0.1357182E-02) number of electron 559.9999966 magnetization augmentation part 35.1279224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 1.0666 1.9648 free energy = -0.674955629295E+03 energy without entropy= -0.674955629295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4166644E-03 (-0.3175337E-03) number of electron 559.9999966 magnetization augmentation part 35.1077547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 2.4156 1.0555 1.0555 free energy = -0.674955212631E+03 energy without entropy= -0.674955212631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2643370E-04 (-0.3925365E-04) number of electron 559.9999966 magnetization augmentation part 35.1072046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 2.2942 1.2041 1.2041 0.9481 free energy = -0.674955239064E+03 energy without entropy= -0.674955239064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6177834E-05 (-0.7246507E-05) number of electron 559.9999966 magnetization augmentation part 35.1072046 magnetization free energy = -0.674955245242E+03 energy without entropy= -0.674955245242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.8331 2.00000 266 -0.8041 2.00000 267 -0.7771 2.00000 268 -0.7559 2.00000 269 -0.7415 2.00000 270 -0.7262 2.00000 271 -0.7155 2.00000 272 -0.6690 2.00000 273 -0.6547 2.00000 274 -0.6421 2.00000 275 -0.5794 2.00000 276 -0.5564 2.00000 277 -0.5188 2.00000 278 -0.5014 2.00000 279 -0.4713 2.00000 280 -0.4648 2.00000 281 4.1821 0.00000 282 4.8259 0.00000 283 5.5127 0.00000 284 5.8285 0.00000 285 5.8366 0.00000 286 6.0220 0.00000 287 6.3474 0.00000 288 6.3804 0.00000 289 6.4099 0.00000 290 6.4656 0.00000 291 6.8418 0.00000 292 6.8792 0.00000 293 7.0040 0.00000 294 7.0170 0.00000 295 7.0660 0.00000 296 7.1962 0.00000 297 7.2989 0.00000 298 7.3182 0.00000 299 7.3412 0.00000 300 7.4168 0.00000 301 7.4927 0.00000 302 7.5426 0.00000 303 7.5677 0.00000 304 7.5704 0.00000 305 7.6181 0.00000 306 7.6719 0.00000 307 7.7321 0.00000 308 7.7455 0.00000 309 7.7632 0.00000 310 7.7783 0.00000 311 7.8534 0.00000 312 7.8924 0.00000 313 7.9113 0.00000 314 7.9130 0.00000 315 8.0033 0.00000 316 8.0210 0.00000 317 8.0674 0.00000 318 8.0822 0.00000 319 8.1045 0.00000 320 8.1056 0.00000 321 8.1293 0.00000 322 8.1314 0.00000 323 8.1451 0.00000 324 8.2565 0.00000 325 8.2579 0.00000 326 8.2914 0.00000 327 8.3137 0.00000 328 8.3177 0.00000 329 8.3420 0.00000 330 8.3531 0.00000 331 8.3970 0.00000 332 8.4628 0.00000 333 8.5214 0.00000 334 8.5566 0.00000 335 8.5691 0.00000 336 8.5790 0.00000 337 8.6976 0.00000 338 8.6977 0.00000 339 8.7097 0.00000 340 8.7379 0.00000 341 8.7671 0.00000 342 8.8131 0.00000 343 8.8288 0.00000 344 8.8532 0.00000 345 8.9283 0.00000 346 8.9536 0.00000 347 8.9747 0.00000 348 8.9858 0.00000 349 9.0008 0.00000 350 9.0660 0.00000 351 9.0745 0.00000 352 9.0816 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0324 2.00000 2 -28.0324 2.00000 3 -27.6961 2.00000 4 -27.6961 2.00000 5 -27.6752 2.00000 6 -27.6752 2.00000 7 -27.6681 2.00000 8 -27.6681 2.00000 9 -23.2640 2.00000 10 -23.2536 2.00000 11 -23.2009 2.00000 12 -23.1945 2.00000 13 -22.9496 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9806033032 eV energy without entropy= -686.9806033032 energy(sigma->0) = -686.98060330 d Force = 0.3957065E-01[-0.857E-03, 0.800E-01] d Energy = 0.4477386E-01-0.520E-02 d Force =-0.7985190E+01[-0.806E+01,-0.791E+01] d Ewald = 0.9172826E+01-0.172E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3435292E+00 (-0.8975717E+01) number of electron 559.9999943 magnetization augmentation part 35.2673095 magnetization free energy = -0.675298768300E+03 energy without entropy= -0.675298768300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5827604E-01 (-0.2288969E+00) number of electron 559.9999943 magnetization augmentation part 35.1025171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 1.0426 free energy = -0.675357044338E+03 energy without entropy= -0.675357044338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3967753E-01 (-0.9887783E-02) number of electron 559.9999943 magnetization augmentation part 35.0839169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 1.0720 1.8005 free energy = -0.675317366812E+03 energy without entropy= -0.675317366812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.7279118E-02 (-0.4229483E-02) number of electron 559.9999943 magnetization augmentation part 35.1185171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.1733 1.0174 1.0174 free energy = -0.675310087695E+03 energy without entropy= -0.675310087695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.3740037E-03 (-0.6661347E-03) number of electron 559.9999943 magnetization augmentation part 35.1163730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 2.5728 1.1453 1.1453 0.8515 free energy = -0.675309713691E+03 energy without entropy= -0.675309713691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5824883E-04 (-0.1143883E-03) number of electron 559.9999943 magnetization augmentation part 35.1157474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 2.6053 1.4860 0.9549 1.0706 1.0706 free energy = -0.675309655442E+03 energy without entropy= -0.675309655442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8148254E-04 (-0.2276171E-04) number of electron 559.9999943 magnetization augmentation part 35.1185321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 2.3834 1.9763 1.0394 1.0394 0.9645 1.0284 free energy = -0.675309573959E+03 energy without entropy= -0.675309573959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6785514E-05 (-0.5396617E-05) number of electron 559.9999943 magnetization augmentation part 35.1185321 magnetization free energy = -0.675309567174E+03 energy without entropy= -0.675309567174E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2950 2 -35.2950 3 -34.9829 4 -34.9829 5 -34.9895 6 -34.9895 7 -34.9895 8 -34.9895 9 -39.3151 10 -39.2881 11 -39.0070 12 -39.0070 13 -38.8711 14 -38.8711 15 -38.8711 16 -38.8711 17 -94.9409 18 -94.9409 19 -94.9409 20 -94.9409 21 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329 8.3945 0.00000 330 8.4147 0.00000 331 8.4953 0.00000 332 8.5100 0.00000 333 8.6104 0.00000 334 8.6365 0.00000 335 8.6468 0.00000 336 8.6471 0.00000 337 8.7258 0.00000 338 8.7766 0.00000 339 8.7944 0.00000 340 8.8144 0.00000 341 8.8474 0.00000 342 8.8507 0.00000 343 8.9041 0.00000 344 8.9398 0.00000 345 8.9413 0.00000 346 8.9872 0.00000 347 9.0216 0.00000 348 9.0253 0.00000 349 9.0394 0.00000 350 9.0936 0.00000 351 9.1300 0.00000 352 9.1524 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0165 2.00000 2 -28.0165 2.00000 3 -27.7236 2.00000 4 -27.7236 2.00000 5 -27.7196 2.00000 6 -27.7196 2.00000 7 -27.7145 2.00000 8 -27.7145 2.00000 9 -23.3702 2.00000 10 -23.3626 2.00000 11 -23.3087 2.00000 12 -23.3040 2.00000 13 -23.0829 2.00000 14 -23.0742 2.00000 15 -23.0226 2.00000 16 -23.0178 2.00000 17 -21.3545 2.00000 18 -21.3432 2.00000 19 -20.7918 2.00000 20 -20.7778 2.00000 21 -20.0340 2.00000 22 -20.0320 2.00000 23 -19.8912 2.00000 24 -19.8903 2.00000 25 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-0.077865 -0.015856 -0.072703 25.07880 6.09521 6.50813 -0.077865 0.015856 -0.072703 13.52109 6.09521 3.16527 0.077865 0.015856 0.072703 22.46968 3.31321 2.88176 0.126870 -0.053011 0.067512 16.13021 3.31321 6.79164 -0.126870 -0.053011 -0.067512 6.28855 4.85457 6.74898 -0.126870 0.053011 -0.067512 12.62802 4.85457 2.83910 0.126870 0.053011 0.067512 12.99062 -0.00000 7.72753 0.166179 0.000000 -0.326106 5.92595 -0.00000 1.86054 -0.166179 0.000000 0.326106 12.10230 -0.00000 9.00968 -0.199082 0.000000 0.143750 6.81427 -0.00000 0.57840 0.199082 0.000000 -0.143750 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.2701308706 eV energy without entropy= -687.2701308706 energy(sigma->0) = -687.27013087 d Force = 0.2810833E+00[-0.155E+00, 0.717E+00] d Energy = 0.2895276E+00-0.844E-02 d Force =-0.1069106E+03[-0.108E+03,-0.106E+03] d Ewald =-0.1413779E+03 0.345E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.289528 1 .order -0.286722 -0.725702 0.152259 (g-gl).g = 0.120E+01 g.g = 0.118E+01 gl.gl = 0.139E+01 g(Force) = 0.116E+01 g(Stress)= 0.219E-01 ortho =-0.239E-02 gamma = 0.86101 trial = 0.61418 opt step = 0.50933 (harmonic = 0.50767) maximal distance =0.03321061 next E = -687.283113 (d E = -0.30251) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1717924E-02 (-0.2621868E+00) number of electron 559.9999943 magnetization augmentation part 35.0920581 magnetization free energy = -0.675311291884E+03 energy without entropy= -0.675311291884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1651103E-02 (-0.6883500E-02) number of electron 559.9999943 magnetization augmentation part 35.1220864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8728 0.8728 free energy = -0.675312942987E+03 energy without entropy= -0.675312942987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1035616E-02 (-0.2217551E-03) number of electron 559.9999943 magnetization augmentation part 35.1230033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 1.0849 1.9008 free energy = -0.675311907371E+03 energy without entropy= -0.675311907371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3071274E-03 (-0.1673838E-03) number of electron 559.9999943 magnetization augmentation part 35.1150379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 2.2621 0.9750 0.9750 free energy = -0.675311600244E+03 energy without entropy= -0.675311600244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3674970E-05 (-0.2911905E-04) number of electron 559.9999943 magnetization augmentation part 35.1164232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 2.6772 1.0531 1.0531 0.7997 free energy = -0.675311603919E+03 energy without entropy= -0.675311603919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5881178E-05 (-0.5182519E-05) number of electron 559.9999943 magnetization augmentation part 35.1164232 magnetization free energy = -0.675311609800E+03 energy without entropy= -0.675311609800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2952 2 -35.2952 3 -34.9794 4 -34.9794 5 -34.9819 6 -34.9819 7 -34.9819 8 -34.9819 9 -39.3290 10 -39.2860 11 -38.9956 12 -38.9956 13 -38.8513 14 -38.8513 15 -38.8513 16 -38.8513 17 -94.9485 18 -94.9485 19 -94.9485 20 -94.9485 21 -94.6851 22 -94.6851 23 -94.6851 24 -94.6851 25 -93.8367 26 -93.8367 27 -93.6362 28 -93.6362 29 -93.2695 30 -93.2695 31 -93.2695 32 -93.2695 33 -74.2502 34 -74.2502 35 -74.2502 36 -74.2502 37 -74.4789 38 -74.4789 39 -74.4789 40 -74.4789 41 -74.4753 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0.816E+01 0.226E-03 0.509E-08 0.585E-03 ----------------------------------------------------------------------------------------------- -.880E-10 -.161E-09 -.985E-10 0.232E-12 0.525E-12 0.426E-13 0.525E-14 -.622E-14 0.178E-13 -.216E-11 0.689E-11 -.633E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30067 -0.00000 4.04015 0.095460 0.000000 0.025633 5.61295 -0.00000 5.54078 -0.095460 0.000000 -0.025633 3.08074 -0.00000 8.94071 0.027373 0.000000 -0.020505 15.83288 -0.00000 0.64022 -0.027373 0.000000 0.020505 22.86448 5.00320 8.13676 0.001587 -0.002676 -0.064490 15.73239 5.00320 1.52352 -0.001587 -0.002676 0.064490 5.89077 3.15948 1.48384 -0.001587 0.002676 0.064490 13.02285 3.15948 8.09709 0.001587 0.002676 -0.064490 9.45681 -0.00000 4.79047 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.53600 4.08134 4.77063 -0.000000 0.000000 0.000000 14.37762 4.08134 4.81030 -0.000000 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-0.038645 6.28583 4.84914 6.74549 -0.075026 0.061972 -0.038645 12.62779 4.84914 2.83544 0.075026 0.061972 0.038645 12.98919 -0.00000 7.71882 0.149258 0.000000 -0.258557 5.92443 -0.00000 1.86212 -0.149258 0.000000 0.258557 12.09586 -0.00000 9.00765 -0.141950 0.000000 0.102401 6.81777 -0.00000 0.57328 0.141950 0.000000 -0.102401 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.2832793028 eV energy without entropy= -687.2832793028 energy(sigma->0) = -687.28327930 d Force = 0.1364002E-01[ 0.767E-03, 0.265E-01] d Energy = 0.1314843E-01 0.492E-03 d Force = 0.1836647E+02[ 0.183E+02, 0.184E+02] d Ewald = 0.2424898E+02-0.588E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1048475E+00 (-0.2157012E+01) number of electron 559.9999935 magnetization augmentation part 35.2492588 magnetization free energy = -0.675416451435E+03 energy without entropy= -0.675416451435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2766841E-01 (-0.6617001E-01) number of electron 559.9999935 magnetization augmentation part 35.1966226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1812 1.1812 free energy = -0.675444119846E+03 energy without entropy= -0.675444119846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1149018E-01 (-0.2764664E-02) number of electron 559.9999935 magnetization augmentation part 35.2014164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 1.0409 2.0125 free energy = -0.675432629668E+03 energy without entropy= -0.675432629668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1638729E-02 (-0.1126476E-02) number of electron 559.9999935 magnetization augmentation part 35.2133506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5262 2.4369 1.0709 1.0709 free energy = -0.675430990939E+03 energy without entropy= -0.675430990939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1632371E-03 (-0.1981804E-03) number of electron 559.9999935 magnetization augmentation part 35.2074853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 2.4274 1.1850 1.1850 0.8577 free energy = -0.675430827702E+03 energy without entropy= -0.675430827702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4218519E-04 (-0.2927150E-04) number of electron 559.9999935 magnetization augmentation part 35.2070191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 2.6325 1.7117 0.9952 1.0059 1.0059 free energy = -0.675430785517E+03 energy without entropy= -0.675430785517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3336388E-04 (-0.1253425E-04) number of electron 559.9999935 magnetization augmentation part 35.2070386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 2.3182 2.0455 1.0253 1.0253 0.9817 0.9817 free energy = -0.675430752153E+03 energy without entropy= -0.675430752153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3375564E-05 (-0.1813958E-05) number of electron 559.9999935 magnetization augmentation part 35.2070386 magnetization free energy = -0.675430748777E+03 energy without entropy= -0.675430748777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3563 2 -35.3563 3 -35.0079 4 -35.0079 5 -35.0155 6 -35.0155 7 -35.0155 8 -35.0155 9 -39.4506 10 -39.3193 11 -39.0656 12 -39.0656 13 -38.8294 14 -38.8294 15 -38.8294 16 -38.8294 17 -94.9270 18 -94.9270 19 -94.9270 20 -94.9270 21 -94.6433 22 -94.6432 23 -94.6433 24 -94.6432 25 -93.8641 26 -93.8641 27 -93.6080 28 -93.6080 29 -93.3041 30 -93.3041 31 -93.3041 32 -93.3041 33 -74.2109 34 -74.2109 35 -74.2109 36 -74.2109 37 -74.3575 38 -74.3575 39 -74.3575 40 -74.3575 41 -74.4157 42 -74.4157 43 -74.4157 44 -74.4157 45 -74.5838 46 -74.5838 47 -74.5838 48 -74.5838 49 -74.3077 50 -74.3077 51 -74.3077 52 -74.3077 53 -74.3152 54 -74.3152 55 -74.3152 56 -74.3152 57 -74.5353 58 -74.5353 59 -74.5353 60 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-.888E-14 -.198E-11 -.832E-12 -.273E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29740 -0.00000 4.04663 0.103284 0.000000 0.019897 5.60566 -0.00000 5.54295 -0.103284 0.000000 -0.019897 3.08423 -0.00000 8.94233 0.004726 0.000000 -0.028745 15.81884 -0.00000 0.64725 -0.004726 0.000000 0.028745 22.85093 5.01116 8.14285 -0.016190 -0.010945 -0.047127 15.72059 5.01116 1.53367 0.016190 -0.010945 0.047127 5.88636 3.16413 1.49020 0.016190 0.010945 0.047127 13.01671 3.16413 8.09938 -0.016190 0.010945 -0.047127 9.45153 -0.00000 4.79479 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.53442 4.08765 4.77305 -0.000000 0.000000 -0.000000 14.36865 4.08765 4.81653 -0.000000 0.000000 -0.000000 19.47886 4.06168 2.44011 -0.040877 -0.043770 0.021739 19.09266 4.06168 7.23641 0.040877 -0.043770 -0.021739 9.25843 4.11361 7.19294 0.040877 0.043770 -0.021739 9.64464 4.11361 2.39664 -0.040877 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1.64376 1.97248 -0.179679 0.161527 0.395991 20.44154 1.76066 6.27128 -0.011925 -0.036664 0.030737 18.12998 1.76066 3.40524 0.011925 -0.036664 -0.030737 8.29575 6.41463 3.36177 0.011925 0.036664 -0.030737 10.60731 6.41463 6.22781 -0.011925 0.036664 0.030737 18.95851 1.62760 6.73237 -0.018401 0.194860 0.312168 19.61301 1.62760 2.94415 0.018401 0.194860 -0.312168 9.77879 6.54769 2.90068 0.018401 -0.194860 -0.312168 9.12428 6.54769 6.68890 -0.018401 -0.194860 0.312168 3.67756 2.07491 3.12452 0.054522 0.081868 0.078569 15.22550 2.07491 6.46506 -0.054522 0.081868 -0.078569 25.05973 6.10038 6.50853 -0.054522 -0.081868 -0.078569 13.51179 6.10038 3.16799 0.054522 -0.081868 0.078569 22.45458 3.31264 2.88426 -0.219102 0.056008 -0.113377 16.11694 3.31264 6.79226 0.219102 0.056008 0.113377 6.28271 4.86265 6.74879 0.219102 -0.056008 0.113377 12.62036 4.86265 2.84079 -0.219102 -0.056008 -0.113377 12.98499 -0.00000 7.72394 0.123631 0.000000 -0.271370 5.91808 -0.00000 1.86564 -0.123631 0.000000 0.271370 12.09266 -0.00000 9.01127 -0.161190 0.000000 0.170848 6.81041 -0.00000 0.57831 0.161190 0.000000 -0.170848 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3925847850 eV energy without entropy= -687.3925847850 energy(sigma->0) = -687.39258478 d Force = 0.1020268E+00[-0.202E-01, 0.224E+00] d Energy = 0.1093055E+00-0.728E-02 d Force =-0.7311456E+02[-0.739E+02,-0.723E+02] d Ewald =-0.8203463E+02 0.892E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.109305 1 .order -0.108716 -0.229211 0.011778 (g-gl).g = 0.369E+00 g.g = 0.386E+00 gl.gl = 0.118E+01 g(Force) = 0.380E+00 g(Stress)= 0.634E-02 ortho =-0.425E-04 gamma = 0.31175 trial = 0.59321 opt step = 0.56462 (harmonic = 0.56422) maximal distance =0.02150935 next E = -687.392869 (d E = -0.10959) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2421321E-03 (-0.5036663E-02) number of electron 559.9999935 magnetization augmentation part 35.2012410 magnetization free energy = -0.675430510021E+03 energy without entropy= -0.675430510021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6662702E-04 (-0.1598133E-03) number of electron 559.9999935 magnetization augmentation part 35.2037485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 1.0834 free energy = -0.675430576648E+03 energy without entropy= -0.675430576648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2412027E-04 (-0.5756352E-05) number of electron 559.9999935 magnetization augmentation part 35.2033468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5554 1.0552 2.0556 free energy = -0.675430552528E+03 energy without entropy= -0.675430552528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1620378E-05 (-0.2994576E-05) number of electron 559.9999935 magnetization augmentation part 35.2033468 magnetization free energy = -0.675430550907E+03 energy without entropy= -0.675430550907E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3562 2 -35.3562 3 -35.0070 4 -35.0070 5 -35.0151 6 -35.0151 7 -35.0151 8 -35.0151 9 -39.4463 10 -39.3151 11 -39.0638 12 -39.0638 13 -38.8284 14 -38.8284 15 -38.8284 16 -38.8284 17 -94.9284 18 -94.9284 19 -94.9284 20 -94.9284 21 -94.6441 22 -94.6441 23 -94.6441 24 -94.6441 25 -93.8638 26 -93.8638 27 -93.6089 28 -93.6089 29 -93.3036 30 -93.3036 31 -93.3036 32 -93.3036 33 -74.2106 34 -74.2106 35 -74.2106 36 -74.2106 37 -74.3626 38 -74.3626 39 -74.3626 40 -74.3626 41 -74.4183 42 -74.4183 43 -74.4183 44 -74.4183 45 -74.5798 46 -74.5798 47 -74.5798 48 -74.5798 49 -74.3068 50 -74.3068 51 -74.3068 52 -74.3068 53 -74.3169 54 -74.3169 55 -74.3169 56 -74.3169 57 -74.5330 58 -74.5330 59 -74.5330 60 -74.5330 61 -74.0005 62 -74.0005 63 -74.0005 64 -74.0005 65 -76.5076 66 -76.5076 67 -75.9518 68 -75.9518 69 -75.1622 70 -75.1622 71 -75.1622 72 -75.1622 73 -74.8300 74 -74.8300 75 -74.8300 76 -74.8300 77 -75.1314 78 -75.1314 79 -75.1314 80 -75.1314 81 -75.1820 82 -75.1820 83 -75.1820 84 -75.1820 85 -75.4903 86 -75.4903 87 -39.7419 88 -39.7419 89 -40.6437 90 -40.6437 91 -38.5869 92 -38.5869 93 -40.4324 94 -40.4324 95 -38.2883 96 -38.2883 97 -38.2883 98 -38.2883 99 -38.8426 100 -38.8426 101 -38.8426 102 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6.46480 -0.054384 0.077327 -0.077682 25.06049 6.10001 6.50809 -0.054384 -0.077327 -0.077682 13.51225 6.10001 3.16765 0.054384 -0.077327 0.077682 22.45530 3.31269 2.88382 -0.205355 0.050191 -0.106209 16.11745 3.31269 6.79192 0.205355 0.050191 0.106209 6.28286 4.86200 6.74863 0.205355 -0.050191 0.106209 12.62071 4.86200 2.84053 -0.205355 -0.050191 -0.106209 12.98519 -0.00000 7.72369 0.125158 0.000000 -0.270774 5.91838 -0.00000 1.86547 -0.125158 0.000000 0.270774 12.09281 -0.00000 9.01110 -0.160354 0.000000 0.167416 6.81076 -0.00000 0.57806 0.160354 0.000000 -0.167416 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3928785017 eV energy without entropy= -687.3928785017 energy(sigma->0) = -687.39287850 d Force = 0.6879906E-03[ 0.400E-03, 0.976E-03] d Energy = 0.2937167E-03 0.394E-03 d Force = 0.3558891E+01[ 0.356E+01, 0.356E+01] d Ewald = 0.3990948E+01-0.432E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1344317E+00 (-0.7635642E+00) number of electron 559.9999931 magnetization augmentation part 35.2663525 magnetization free energy = -0.675564984237E+03 energy without entropy= -0.675564984237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1038694E-02 (-0.1938218E-01) number of electron 559.9999931 magnetization augmentation part 35.2026713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 1.0832 free energy = -0.675566022932E+03 energy without entropy= -0.675566022932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2915173E-02 (-0.7978149E-03) number of electron 559.9999931 magnetization augmentation part 35.1905413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 1.0690 1.5506 free energy = -0.675563107758E+03 energy without entropy= -0.675563107758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4998529E-03 (-0.2409248E-03) number of electron 559.9999931 magnetization augmentation part 35.2024916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 1.9776 1.0484 1.0484 free energy = -0.675562607906E+03 energy without entropy= -0.675562607906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3828487E-04 (-0.3381150E-04) number of electron 559.9999931 magnetization augmentation part 35.2025128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 2.1683 0.9800 1.1714 1.1714 free energy = -0.675562569621E+03 energy without entropy= -0.675562569621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1229312E-04 (-0.5695693E-05) number of electron 559.9999931 magnetization augmentation part 35.2039726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.3734 0.9820 0.9820 1.2795 1.2795 free energy = -0.675562557328E+03 energy without entropy= -0.675562557328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8961855E-05 (-0.8552606E-06) number of electron 559.9999931 magnetization augmentation part 35.2039726 magnetization free energy = -0.675562548366E+03 energy without entropy= -0.675562548366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3675 2 -35.3675 3 -35.0256 4 -35.0256 5 -35.0255 6 -35.0255 7 -35.0255 8 -35.0255 9 -39.4428 10 -39.3693 11 -39.0813 12 -39.0813 13 -38.8592 14 -38.8592 15 -38.8592 16 -38.8592 17 -94.9361 18 -94.9361 19 -94.9361 20 -94.9361 21 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-.259E+01 -.897E-03 0.118E-07 0.147E-03 0.380E+01 0.151E-06 -.805E+02 -.372E+01 -.106E-11 0.888E+02 -.202E+00 0.000E+00 -.819E+01 0.760E-03 -.121E-07 0.414E-04 -.380E+01 -.151E-06 0.805E+02 0.372E+01 0.106E-11 -.888E+02 0.202E+00 0.000E+00 0.819E+01 -.760E-03 0.121E-07 -.414E-04 ----------------------------------------------------------------------------------------------- -.124E-09 -.154E-09 -.372E-09 -.527E-12 -.243E-12 -.142E-13 0.860E-15 -.355E-14 0.000E+00 0.168E-13 0.504E-11 0.764E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30230 -0.00000 4.04902 0.083973 0.000000 0.022869 5.60252 -0.00000 5.54374 -0.083973 0.000000 -0.022869 3.08632 -0.00000 8.94342 0.006935 0.000000 -0.026560 15.81850 -0.00000 0.64934 -0.006935 0.000000 0.026560 22.85286 5.01885 8.14355 -0.020779 -0.011677 -0.032110 15.72148 5.01885 1.53767 0.020779 -0.011677 0.032110 5.88672 3.16903 1.49344 0.020779 0.011677 0.032110 13.01810 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0.122022 0.007034 12.93019 6.13318 6.05261 0.032135 0.122022 -0.007034 21.02184 6.01298 1.45664 0.110640 -0.167268 -0.023840 17.55250 6.01298 8.22458 -0.110640 -0.167268 0.023840 7.71774 2.17490 8.18035 -0.110640 0.167268 0.023840 11.18708 2.17490 1.41241 0.110640 0.167268 -0.023840 19.66333 6.53200 2.03106 -0.127636 -0.180708 0.346266 18.91101 6.53200 7.65016 0.127636 -0.180708 -0.346266 9.07625 1.65588 7.60593 0.127636 0.180708 -0.346266 9.82857 1.65588 1.98683 -0.127636 0.180708 0.346266 20.44006 1.76470 6.27429 0.083689 -0.075403 0.029883 18.13428 1.76470 3.40693 -0.083689 -0.075403 -0.029883 8.29952 6.42318 3.36270 -0.083689 0.075403 -0.029883 10.60530 6.42318 6.23006 0.083689 0.075403 0.029883 18.96082 1.64396 6.74451 -0.046625 0.130012 0.319240 19.61352 1.64396 2.93671 0.046625 0.130012 -0.319240 9.77876 6.54393 2.89248 0.046625 -0.130012 -0.319240 9.12606 6.54393 6.70028 -0.046625 -0.130012 0.319240 3.67839 2.07991 3.12710 0.055910 0.042910 0.069115 15.22643 2.07991 6.46567 -0.055910 0.042910 -0.069115 25.06119 6.10797 6.50989 -0.055910 -0.042910 -0.069115 13.51315 6.10797 3.17132 0.055910 -0.042910 0.069115 22.45390 3.31541 2.88518 -0.162707 0.039216 -0.085701 16.12045 3.31541 6.79604 0.162707 0.039216 0.085701 6.28569 4.87247 6.75181 0.162707 -0.039216 0.085701 12.61913 4.87247 2.84095 -0.162707 -0.039216 -0.085701 12.98916 -0.00000 7.72241 0.086850 0.000000 -0.224356 5.91566 -0.00000 1.87036 -0.086850 0.000000 0.224356 12.09317 -0.00000 9.01481 -0.124044 0.000000 0.128930 6.81165 -0.00000 0.57795 0.124044 0.000000 -0.128930 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5055414506 eV energy without entropy= -687.5055414506 energy(sigma->0) = -687.50554145 d Force = 0.1001003E+00[ 0.885E-01, 0.112E+00] d Energy = 0.1126629E+00-0.126E-01 d Force =-0.1568125E+02[-0.157E+02,-0.156E+02] d Ewald =-0.2960234E+02 0.139E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.112663 1 .order -0.112578 -0.124527 -0.100630 (g-gl).g = 0.472E+00 g.g = 0.473E+00 gl.gl = 0.386E+00 g(Force) = 0.441E+00 g(Stress)= 0.320E-01 ortho =-0.895E-04 gamma = 1.22164 trial = 0.26343 opt step = 1.05373 (harmonic = 1.37275) maximal distance =0.05967110 next E = -687.717333 (d E = -0.32445) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2729578E+00 (-0.6875968E+01) number of electron 559.9999957 magnetization augmentation part 35.3972332 magnetization free energy = -0.675835515150E+03 energy without entropy= -0.675835515150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1441328E-01 (-0.1721049E+00) number of electron 559.9999957 magnetization augmentation part 35.2077426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 1.0910 free energy = -0.675849928433E+03 energy without entropy= -0.675849928433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2690499E-01 (-0.7525981E-02) number of electron 559.9999957 magnetization augmentation part 35.1657333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 1.0694 1.5170 free energy = -0.675823023443E+03 energy without entropy= -0.675823023443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4249828E-02 (-0.2018188E-02) number of electron 559.9999957 magnetization augmentation part 35.1985593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 1.9838 1.0565 1.0565 free energy = -0.675818773616E+03 energy without entropy= -0.675818773616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2343965E-03 (-0.3135087E-03) number of electron 559.9999957 magnetization augmentation part 35.2031483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.1590 0.9790 1.1620 1.1620 free energy = -0.675818539219E+03 energy without entropy= -0.675818539219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.4339924E-04 (-0.4486377E-04) number of electron 559.9999957 magnetization augmentation part 35.2051726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.4279 0.9795 0.9795 1.3099 1.3099 free energy = -0.675818495820E+03 energy without entropy= -0.675818495820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.3818059E-04 (-0.8987261E-05) number of electron 559.9999957 magnetization augmentation part 35.2068318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.2293 2.1295 1.3713 1.0297 1.0371 1.0371 free energy = -0.675818457639E+03 energy without entropy= -0.675818457639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1684346E-04 (-0.3479383E-05) number of electron 559.9999957 magnetization augmentation part 35.2075317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.4101 2.1453 1.6886 1.0919 0.9137 1.0154 1.0154 free energy = -0.675818440796E+03 energy without entropy= -0.675818440796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4774331E-05 (-0.9102368E-06) number of electron 559.9999957 magnetization augmentation part 35.2075317 magnetization free energy = -0.675818436022E+03 energy without entropy= -0.675818436022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4016 2 -35.4016 3 -35.0832 4 -35.0832 5 -35.0567 6 -35.0567 7 -35.0567 8 -35.0567 9 -39.4305 10 -39.5368 11 -39.1329 12 -39.1329 13 -38.9527 14 -38.9527 15 -38.9527 16 -38.9527 17 -94.9596 18 -94.9596 19 -94.9596 20 -94.9596 21 -94.7076 22 -94.7076 23 -94.7076 24 -94.7076 25 -93.8885 26 -93.8885 27 -93.6653 28 -93.6653 29 -93.3077 30 -93.3077 31 -93.3077 32 -93.3077 33 -74.2292 34 -74.2292 35 -74.2292 36 -74.2292 37 -74.4317 38 -74.4317 39 -74.4317 40 -74.4317 41 -74.5066 42 -74.5066 43 -74.5066 44 -74.5066 45 -74.5493 46 -74.5493 47 -74.5493 48 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----------------------------------------------------------------------------------------------- -.197E-09 -.195E-09 -.799E-10 -.266E-12 0.563E-12 -.142E-12 -.133E-13 -.711E-14 0.711E-14 0.390E-11 -.665E-12 -.671E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31652 0.00000 4.05714 0.029432 -0.000000 0.029799 5.59202 0.00000 5.54643 -0.029432 -0.000000 -0.029799 3.09308 0.00000 8.94693 0.010784 -0.000000 -0.021371 15.81547 0.00000 0.65664 -0.010784 -0.000000 0.021371 22.85670 5.04309 8.14652 -0.037647 -0.014755 0.013429 15.72245 5.04309 1.55113 0.037647 -0.014755 -0.013429 5.88715 3.18438 1.50409 0.037647 0.014755 -0.013429 13.02140 3.18438 8.09947 -0.037647 0.014755 0.013429 9.45427 0.00000 4.80178 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.53662 4.11374 4.77826 0.000000 -0.000000 -0.000000 14.37192 4.11374 4.82530 0.000000 -0.000000 -0.000000 19.47585 4.08056 2.44906 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0.024309 12.61439 4.90395 2.84222 -0.034163 -0.007879 -0.024309 13.00106 0.00000 7.71855 -0.027456 -0.000000 -0.085180 5.90749 0.00000 1.88502 0.027456 -0.000000 0.085180 12.09424 0.00000 9.02597 -0.014160 -0.000000 0.014184 6.81431 0.00000 0.57760 0.014160 -0.000000 -0.014184 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7016143459 eV energy without entropy= -687.7016143458 energy(sigma->0) = -687.70161435 d Force = 0.1623251E+00[ 0.588E-01, 0.266E+00] d Energy = 0.1960729E+00-0.337E-01 d Force =-0.4762769E+02[-0.479E+02,-0.473E+02] d Ewald =-0.8923554E+02 0.416E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4901178E-01 (-0.1249183E+01) number of electron 559.9999970 magnetization augmentation part 35.2856432 magnetization free energy = -0.675867452576E+03 energy without entropy= -0.675867452576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2127327E-02 (-0.3140479E-01) number of electron 559.9999970 magnetization augmentation part 35.2048212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 1.0758 free energy = -0.675869579903E+03 energy without entropy= -0.675869579903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4684364E-02 (-0.1263223E-02) number of electron 559.9999970 magnetization augmentation part 35.1897335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 1.0701 1.5735 free energy = -0.675864895539E+03 energy without entropy= -0.675864895539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.8244213E-03 (-0.4086347E-03) number of electron 559.9999970 magnetization augmentation part 35.2042930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 1.9704 1.0409 1.0409 free energy = -0.675864071118E+03 energy without entropy= -0.675864071118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5289604E-04 (-0.5732449E-04) number of electron 559.9999970 magnetization augmentation part 35.2055606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.1649 0.9845 1.1610 1.1610 free energy = -0.675864018222E+03 energy without entropy= -0.675864018222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.1771093E-04 (-0.9218291E-05) number of electron 559.9999970 magnetization augmentation part 35.2064774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 2.4511 1.0147 1.0147 1.2702 1.2702 free energy = -0.675864000511E+03 energy without entropy= -0.675864000511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1390769E-04 (-0.1521993E-05) number of electron 559.9999970 magnetization augmentation part 35.2068990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 2.3988 1.7676 1.4639 0.9759 1.0356 1.0356 free energy = -0.675863986603E+03 energy without entropy= -0.675863986603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3453169E-05 (-0.7762290E-06) number of electron 559.9999970 magnetization augmentation part 35.2068990 magnetization free energy = -0.675863983150E+03 energy without entropy= -0.675863983150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4157 2 -35.4157 3 -35.1076 4 -35.1076 5 -35.0696 6 -35.0696 7 -35.0696 8 -35.0696 9 -39.4253 10 -39.6088 11 -39.1547 12 -39.1547 13 -38.9932 14 -38.9932 15 -38.9932 16 -38.9932 17 -94.9697 18 -94.9697 19 -94.9697 20 -94.9697 21 -94.7289 22 -94.7289 23 -94.7289 24 -94.7289 25 -93.8969 26 -93.8969 27 -93.6841 28 -93.6841 29 -93.3085 30 -93.3085 31 -93.3085 32 -93.3085 33 -74.2355 34 -74.2355 35 -74.2355 36 -74.2355 37 -74.4542 38 -74.4542 39 -74.4542 40 -74.4542 41 -74.5345 42 -74.5345 43 -74.5345 44 -74.5345 45 -74.5393 46 -74.5393 47 -74.5393 48 -74.5393 49 -74.4778 50 -74.4778 51 -74.4778 52 -74.4778 53 -74.4853 54 -74.4852 55 -74.4853 56 -74.4852 57 -74.5185 58 -74.5185 59 -74.5185 60 -74.5185 61 -73.9879 62 -73.9879 63 -73.9879 64 -73.9879 65 -76.4857 66 -76.4857 67 -75.8180 68 -75.8180 69 -75.2765 70 -75.2765 71 -75.2765 72 -75.2765 73 -74.8346 74 -74.8347 75 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----------------------------------------------------------------------------------- 13.32258 0.00000 4.06060 0.006678 0.000000 0.032434 5.58755 0.00000 5.54757 -0.006678 0.000000 -0.032434 3.09596 0.00000 8.94842 0.012345 0.000000 -0.019107 15.81418 0.00000 0.65975 -0.012345 0.000000 0.019107 22.85833 5.05342 8.14778 -0.044599 -0.016022 0.032686 15.72287 5.05342 1.55687 0.044599 -0.016022 -0.032686 5.88734 3.19092 1.50863 0.044599 0.016022 -0.032686 13.02280 3.19092 8.09954 -0.044599 0.016022 0.032686 9.45507 0.00000 4.80408 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.53730 4.12217 4.77996 -0.000000 0.000000 0.000000 14.37283 4.12217 4.82820 -0.000000 0.000000 0.000000 19.47465 4.08665 2.45204 0.002031 0.177103 -0.072038 19.10655 4.08665 7.25261 -0.002031 0.177103 0.072038 9.27102 4.15769 7.20437 -0.002031 -0.177103 0.072038 9.63912 4.15769 2.40380 0.002031 -0.177103 -0.072038 21.18642 5.46917 5.02618 0.279925 0.329584 -0.110352 17.39478 5.46917 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3.41572 -0.521887 -0.289527 -0.016128 8.31575 6.46106 3.36748 -0.521887 0.289527 -0.016128 10.59439 6.46106 6.24069 0.521887 0.289527 0.016128 18.96870 1.71946 6.80047 -0.185150 -0.172779 0.363850 19.61250 1.71946 2.90418 0.185150 -0.172779 -0.363850 9.77697 6.52489 2.85594 0.185150 0.172779 -0.363850 9.13317 6.52489 6.75223 -0.185150 0.172779 0.363850 3.68148 2.10239 3.13882 0.063490 -0.104743 0.035100 15.22866 2.10239 6.46935 -0.063490 -0.104743 -0.035100 25.06419 6.14196 6.51759 -0.063490 0.104743 -0.035100 13.51701 6.14196 3.18706 0.063490 0.104743 0.035100 22.44790 3.32699 2.89100 0.020747 -0.004873 0.001558 16.13330 3.32699 6.81365 -0.020747 -0.004873 -0.001558 6.29777 4.91736 6.76541 -0.020747 0.004873 -0.001558 12.61237 4.91736 2.84275 0.020747 0.004873 0.001558 13.00613 0.00000 7.71691 -0.075607 0.000000 -0.026053 5.90401 0.00000 1.89126 0.075607 0.000000 0.026053 12.09469 0.00000 9.03072 0.033122 0.000000 -0.034452 6.81544 0.00000 0.57745 -0.033122 0.000000 0.034452 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7209009123 eV energy without entropy= -687.7209009123 energy(sigma->0) = -687.72090091 d Force = 0.6365273E-02[-0.123E-01, 0.250E-01] d Energy = 0.1928657E-01-0.129E-01 d Force =-0.2040110E+02[-0.205E+02,-0.203E+02] d Ewald =-0.3813151E+02 0.177E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1040520E+00 (-0.6129681E+00) number of electron 559.9999972 magnetization augmentation part 35.2418554 magnetization free energy = -0.675968038567E+03 energy without entropy= -0.675968038567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3305624E-02 (-0.1541313E-01) number of electron 559.9999972 magnetization augmentation part 35.1908527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 1.2073 free energy = -0.675971344191E+03 energy without entropy= -0.675971344191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2566781E-02 (-0.7045136E-03) number of electron 559.9999972 magnetization augmentation part 35.1746426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 1.0736 1.9075 free energy = -0.675968777410E+03 energy without entropy= -0.675968777410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5182760E-03 (-0.2002268E-03) number of electron 559.9999972 magnetization augmentation part 35.1853533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 2.3850 1.0570 1.0570 free energy = -0.675968259134E+03 energy without entropy= -0.675968259134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3493691E-04 (-0.3162146E-04) number of electron 559.9999972 magnetization augmentation part 35.1871293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 2.2528 0.9461 1.2262 1.2262 free energy = -0.675968224197E+03 energy without entropy= -0.675968224197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1604325E-04 (-0.5884128E-05) number of electron 559.9999972 magnetization augmentation part 35.1871553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.2886 1.0009 1.0009 1.3998 1.3459 free energy = -0.675968208153E+03 energy without entropy= -0.675968208153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.9346004E-05 (-0.1083447E-05) number of electron 559.9999972 magnetization augmentation part 35.1871553 magnetization free energy = -0.675968198807E+03 energy without entropy= -0.675968198807E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4401 2 -35.4401 3 -35.1255 4 -35.1255 5 -35.0944 6 -35.0944 7 -35.0944 8 -35.0944 9 -39.4422 10 -39.5888 11 -39.1862 12 -39.1862 13 -38.9914 14 -38.9914 15 -38.9914 16 -38.9914 17 -94.9829 18 -94.9829 19 -94.9829 20 -94.9829 21 -94.7434 22 -94.7434 23 -94.7434 24 -94.7434 25 -93.9109 26 -93.9109 27 -93.6985 28 -93.6985 29 -93.3229 30 -93.3229 31 -93.3229 32 -93.3229 33 -74.2564 34 -74.2564 35 -74.2564 36 -74.2564 37 -74.4426 38 -74.4426 39 -74.4426 40 -74.4426 41 -74.5353 42 -74.5353 43 -74.5353 44 -74.5353 45 -74.5562 46 -74.5562 47 -74.5562 48 -74.5562 49 -74.4486 50 -74.4486 51 -74.4486 52 -74.4486 53 -74.4811 54 -74.4811 55 -74.4811 56 -74.4811 57 -74.5489 58 -74.5489 59 -74.5489 60 -74.5489 61 -74.0385 62 -74.0385 63 -74.0385 64 -74.0385 65 -76.4470 66 -76.4470 67 -75.7971 68 -75.7971 69 -75.3059 70 -75.3059 71 -75.3059 72 -75.3059 73 -74.8304 74 -74.8304 75 -74.8304 76 -74.8304 77 -75.3311 78 -75.3311 79 -75.3311 80 -75.3311 81 -75.2644 82 -75.2644 83 -75.2644 84 -75.2644 85 -75.4853 86 -75.4853 87 -39.7221 88 -39.7221 89 -40.5118 90 -40.5118 91 -38.4273 92 -38.4273 93 -40.0039 94 -40.0039 95 -38.4450 96 -38.4449 97 -38.4450 98 -38.4449 99 -38.9277 100 -38.9277 101 -38.9277 102 -38.9277 103 -38.1910 104 -38.1910 105 -38.1910 106 -38.1910 107 -38.7862 108 -38.7862 109 -38.7862 110 -38.7862 111 -39.0688 112 -39.0688 113 -39.0688 114 -39.0688 115 -39.3383 116 -39.3383 117 -39.3383 118 -39.3383 119 -38.8085 120 -38.8085 121 -38.8085 122 -38.8085 123 -38.5614 124 -38.5615 125 -38.5614 126 -38.5615 127 -38.8843 128 -38.8843 129 -39.0711 130 -39.0711 E-fermi : -0.1856 XC(G=0): -8.4805 alpha+bet : -7.6223 Fermi energy: -0.1856018529 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.185E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32438 0.00000 4.06272 -0.002885 -0.000000 0.031710 5.58367 0.00000 5.54803 0.002885 -0.000000 -0.031710 3.09720 0.00000 8.94925 -0.000232 -0.000000 -0.017914 15.81085 0.00000 0.66150 0.000232 -0.000000 0.017914 22.85545 5.06133 8.14830 -0.051374 -0.012939 0.038662 15.72093 5.06133 1.56004 0.051374 -0.012939 -0.038662 5.88676 3.19608 1.51124 0.051374 0.012939 -0.038662 13.02129 3.19608 8.09950 -0.051374 0.012939 0.038662 9.45402 0.00000 4.80537 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.53694 4.12870 4.78098 -0.000000 -0.000000 0.000000 14.37111 4.12870 4.82977 -0.000000 -0.000000 0.000000 19.47085 4.09262 2.45314 0.016710 0.199913 -0.075318 19.10554 4.09262 7.25520 -0.016710 0.199913 0.075318 9.27137 4.16479 7.20640 -0.016710 -0.199913 0.075318 9.63668 4.16479 2.40435 0.016710 -0.199913 -0.075318 21.18509 5.48035 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0.108423 20.42752 1.78577 6.29141 0.324850 -0.158546 0.021704 18.14886 1.78577 3.41694 -0.324850 -0.158546 -0.021704 8.31469 6.47163 3.36814 -0.324850 0.158546 -0.021704 10.59336 6.47163 6.24261 0.324850 0.158546 0.021704 18.96615 1.73351 6.81279 -0.129831 -0.137900 0.311472 19.61023 1.73351 2.89555 0.129831 -0.137900 -0.311472 9.77606 6.52389 2.84675 0.129831 0.137900 -0.311472 9.13199 6.52389 6.76400 -0.129831 0.137900 0.311472 3.68178 2.10670 3.14119 0.055314 -0.071857 0.036219 15.22627 2.10670 6.46956 -0.055314 -0.071857 -0.036219 25.06044 6.15070 6.51836 -0.055314 0.071857 -0.036219 13.51595 6.15070 3.18998 0.055314 0.071857 0.036219 22.44335 3.33007 2.89164 0.013017 -0.006796 -0.000267 16.13303 3.33007 6.81670 -0.013017 -0.006796 0.000267 6.29886 4.92733 6.76790 -0.013017 0.006796 0.000267 12.60918 4.92733 2.84284 0.013017 0.006796 -0.000267 13.00681 0.00000 7.71545 -0.056274 -0.000000 0.003873 5.90124 0.00000 1.89529 0.056274 -0.000000 -0.003873 12.09311 0.00000 9.03336 0.070079 -0.000000 -0.033933 6.81493 0.00000 0.57739 -0.070079 -0.000000 0.033933 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8066563930 eV energy without entropy= -687.8066563930 energy(sigma->0) = -687.80665639 d Force = 0.7765225E-01[ 0.643E-01, 0.910E-01] d Energy = 0.8575548E-01-0.810E-02 d Force = 0.1467892E+01[ 0.143E+01, 0.151E+01] d Ewald =-0.1128723E+02 0.128E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.085755 1 .order -0.085737 -0.101294 -0.070180 (g-gl).g = 0.913E+00 g.g = 0.902E+00 gl.gl = 0.473E+00 g(Force) = 0.883E+00 g(Stress)= 0.196E-01 ortho = 0.101E-02 gamma = 1.93121 trial = 0.11201 opt step = 0.36467 (harmonic = 0.36467) maximal distance =0.03895837 next E = -687.885789 (d E = -0.16489) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1198048E+00 (-0.3113831E+01) number of electron 559.9999975 magnetization augmentation part 35.2665443 magnetization free energy = -0.676088012955E+03 energy without entropy= -0.676088012955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1833737E-01 (-0.7881886E-01) number of electron 559.9999975 magnetization augmentation part 35.1517239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1985 1.1985 free energy = -0.676106350322E+03 energy without entropy= -0.676106350322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1318971E-01 (-0.3654107E-02) number of electron 559.9999975 magnetization augmentation part 35.1132889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 1.0781 1.8784 free energy = -0.676093160610E+03 energy without entropy= -0.676093160610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2648759E-02 (-0.1014011E-02) number of electron 559.9999975 magnetization augmentation part 35.1374463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 2.3989 1.0547 1.0547 free energy = -0.676090511852E+03 energy without entropy= -0.676090511852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1558288E-03 (-0.1604635E-03) number of electron 559.9999975 magnetization augmentation part 35.1403455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 2.2834 0.9471 1.2227 1.2227 free energy = -0.676090356023E+03 energy without entropy= -0.676090356023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6000212E-04 (-0.3185825E-04) number of electron 559.9999975 magnetization augmentation part 35.1408379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 2.2471 0.9951 0.9951 1.4423 1.3214 free energy = -0.676090296021E+03 energy without entropy= -0.676090296021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3387844E-04 (-0.5953316E-05) number of electron 559.9999975 magnetization augmentation part 35.1415222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.2027 1.9755 1.2571 0.9713 1.0469 1.0469 free energy = -0.676090262142E+03 energy without entropy= -0.676090262142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1503952E-04 (-0.1733394E-05) number of electron 559.9999975 magnetization augmentation part 35.1416474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4882 2.5777 1.8542 1.8542 1.0879 0.9667 1.0384 1.0384 free energy = -0.676090247103E+03 energy without entropy= -0.676090247103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.5603972E-05 (-0.1224035E-05) number of electron 559.9999975 magnetization augmentation part 35.1416474 magnetization free energy = -0.676090241499E+03 energy without entropy= -0.676090241499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5001 2 -35.5001 3 -35.1668 4 -35.1668 5 -35.1546 6 -35.1546 7 -35.1546 8 -35.1546 9 -39.4816 10 -39.5351 11 -39.2608 12 -39.2608 13 -38.9837 14 -38.9837 15 -38.9837 16 -38.9837 17 -95.0135 18 -95.0135 19 -95.0135 20 -95.0135 21 -94.7742 22 -94.7742 23 -94.7742 24 -94.7742 25 -93.9435 26 -93.9435 27 -93.7290 28 -93.7290 29 -93.3584 30 -93.3584 31 -93.3584 32 -93.3584 33 -74.3011 34 -74.3011 35 -74.3011 36 -74.3011 37 -74.4161 38 -74.4161 39 -74.4161 40 -74.4161 41 -74.5372 42 -74.5372 43 -74.5372 44 -74.5372 45 -74.5958 46 -74.5958 47 -74.5958 48 -74.5958 49 -74.3794 50 -74.3794 51 -74.3794 52 -74.3794 53 -74.4709 54 -74.4709 55 -74.4709 56 -74.4709 57 -74.6198 58 -74.6198 59 -74.6198 60 -74.6198 61 -74.1527 62 -74.1527 63 -74.1527 64 -74.1527 65 -76.3506 66 -76.3506 67 -75.7487 68 -75.7487 69 -75.3758 70 -75.3758 71 -75.3758 72 -75.3758 73 -74.8200 74 -74.8200 75 -74.8200 76 -74.8200 77 -75.3089 78 -75.3089 79 -75.3089 80 -75.3089 81 -75.2963 82 -75.2963 83 -75.2963 84 -75.2963 85 -75.5016 86 -75.5016 87 -39.5547 88 -39.5547 89 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9.12932 6.52155 6.79055 -0.004930 0.060890 0.189679 3.68246 2.11645 3.14654 0.036363 0.003677 0.038254 15.22088 2.11645 6.47003 -0.036363 0.003677 -0.038254 25.05198 6.17042 6.52008 -0.036363 -0.003677 -0.038254 13.51356 6.17042 3.19659 0.036363 -0.003677 0.038254 22.43311 3.33702 2.89309 -0.005363 -0.011417 -0.004654 16.13243 3.33702 6.82358 0.005363 -0.011417 0.004654 6.30133 4.94985 6.77353 0.005363 0.011417 0.004654 12.60201 4.94985 2.84304 -0.005363 0.011417 -0.004654 13.00836 0.00000 7.71218 -0.013551 0.000000 0.070763 5.89498 0.00000 1.90439 0.013551 0.000000 -0.070763 12.08955 0.00000 9.03931 0.153063 0.000000 -0.033958 6.81379 0.00000 0.57727 -0.153063 0.000000 0.033958 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8866543545 eV energy without entropy= -687.8866543545 energy(sigma->0) = -687.88665435 d Force = 0.7766248E-01[ 0.102E-01, 0.145E+00] d Energy = 0.7999796E-01-0.234E-02 d Force = 0.2955173E+01[ 0.273E+01, 0.318E+01] d Ewald =-0.2582516E+02 0.288E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2278927E-01 (-0.1116708E+00) number of electron 559.9999972 magnetization augmentation part 35.1304119 magnetization free energy = -0.676113036368E+03 energy without entropy= -0.676113036368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3179450E-03 (-0.2778185E-02) number of electron 559.9999972 magnetization augmentation part 35.1466887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 1.0441 free energy = -0.676113354313E+03 energy without entropy= -0.676113354313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4706756E-03 (-0.1647375E-03) number of electron 559.9999972 magnetization augmentation part 35.1493013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 1.3201 1.3201 free energy = -0.676112883638E+03 energy without entropy= -0.676112883638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1259764E-03 (-0.4195471E-04) number of electron 559.9999972 magnetization augmentation part 35.1465701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.1000 0.9957 0.9957 free energy = -0.676112757661E+03 energy without entropy= -0.676112757661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1304367E-04 (-0.7526992E-05) number of electron 559.9999972 magnetization augmentation part 35.1458240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.3150 1.1378 1.1378 0.8867 free energy = -0.676112744618E+03 energy without entropy= -0.676112744618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.4655747E-05 (-0.3014206E-05) number of electron 559.9999972 magnetization augmentation part 35.1458240 magnetization free energy = -0.676112749273E+03 energy without entropy= -0.676112749273E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4969 2 -35.4969 3 -35.1630 4 -35.1630 5 -35.1473 6 -35.1473 7 -35.1473 8 -35.1473 9 -39.4852 10 -39.5445 11 -39.2565 12 -39.2565 13 -38.9750 14 -38.9750 15 -38.9750 16 -38.9750 17 -95.0129 18 -95.0129 19 -95.0129 20 -95.0129 21 -94.7792 22 -94.7792 23 -94.7792 24 -94.7792 25 -93.9381 26 -93.9381 27 -93.7180 28 -93.7180 29 -93.3566 30 -93.3566 31 -93.3566 32 -93.3566 33 -74.3111 34 -74.3111 35 -74.3111 36 -74.3111 37 -74.4274 38 -74.4274 39 -74.4274 40 -74.4274 41 -74.5296 42 -74.5296 43 -74.5296 44 -74.5296 45 -74.6028 46 -74.6028 47 -74.6028 48 -74.6028 49 -74.4054 50 -74.4054 51 -74.4054 52 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XC(G=0): -8.4681 alpha+bet : -7.5987 Fermi energy: -0.2589663366 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2139 2.00000 2 -28.2139 2.00000 3 -27.8963 2.00000 4 -27.8960 2.00000 5 -27.8754 2.00000 6 -27.8752 2.00000 7 -27.8696 2.00000 8 -27.8696 2.00000 9 -23.4059 2.00000 10 -23.3968 2.00000 11 -23.3425 2.00000 12 -23.3400 2.00000 13 -23.1682 2.00000 14 -23.1619 2.00000 15 -23.1117 2.00000 16 -23.1068 2.00000 17 -21.0491 2.00000 18 -21.0394 2.00000 19 -20.6163 2.00000 20 -20.6046 2.00000 21 -20.0882 2.00000 22 -20.0869 2.00000 23 -20.0817 2.00000 24 -20.0451 2.00000 25 -20.0330 2.00000 26 -20.0089 2.00000 27 -19.9901 2.00000 28 -19.9822 2.00000 29 -19.9721 2.00000 30 -19.9690 2.00000 31 -19.9374 2.00000 32 -19.9352 2.00000 33 -19.8815 2.00000 34 -19.8768 2.00000 35 -19.5955 2.00000 36 -19.5607 2.00000 37 -19.5213 2.00000 38 -19.4850 2.00000 39 -19.2561 2.00000 40 -19.2083 2.00000 41 -19.1798 2.00000 42 -19.1756 2.00000 43 -19.1678 2.00000 44 -19.1528 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----------------------------------------------------------------------------------------------- -.811E-11 0.994E-11 -.192E-09 -.207E-12 0.520E-12 -.611E-12 0.623E-14 -.488E-14 -.124E-13 0.104E-10 -.303E-10 -.183E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32148 0.00000 4.06694 -0.021056 0.000000 0.030813 5.57071 0.00000 5.54708 0.021056 0.000000 -0.030813 3.09840 0.00000 8.94826 -0.022150 0.000000 -0.014917 15.79379 0.00000 0.66576 0.022150 0.000000 0.014917 22.83490 5.08093 8.14711 -0.063424 -0.006589 0.055304 15.70782 5.08093 1.56712 0.063424 -0.006589 -0.055304 5.88256 3.20893 1.51702 0.063424 0.006589 -0.055304 13.00963 3.20893 8.09701 -0.063424 0.006589 0.055304 9.44609 0.00000 4.80701 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.53346 4.14493 4.78196 0.000000 0.000000 0.000000 14.35873 4.14493 4.83206 0.000000 0.000000 0.000000 19.45074 4.10939 2.45430 0.044022 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15.21241 2.86680 3.37814 0.029394 -0.047346 0.027760 25.03767 5.42306 3.42824 0.029394 0.047346 0.027760 13.50505 5.42306 6.28599 -0.029394 0.047346 -0.027760 20.04201 5.87376 1.54426 -0.052616 -0.028028 0.087070 18.50070 5.87376 8.16997 0.052616 -0.028028 -0.087070 8.67544 2.41611 8.11987 0.052616 0.028028 -0.087070 10.21675 2.41611 1.49416 -0.052616 0.028028 0.087070 19.58246 2.32492 6.34689 -0.026155 -0.154827 0.028239 18.96025 2.32492 3.36734 0.026155 -0.154827 -0.028239 9.13499 5.96495 3.31724 0.026155 0.154827 -0.028239 9.75720 5.96495 6.29679 -0.026155 0.154827 0.028239 3.60526 3.09584 3.25768 -0.003289 -0.002650 0.056875 15.28693 3.09584 6.35635 0.003289 -0.002650 -0.056875 25.11220 5.19403 6.40645 0.003289 0.002650 -0.056875 13.43052 5.19403 3.30778 -0.003289 0.002650 0.056875 12.07082 0.00000 8.05593 -0.005121 0.000000 0.025724 6.82137 0.00000 1.55809 0.005121 0.000000 -0.025724 1.61597 0.00000 2.30163 -0.009066 0.000000 0.005284 17.27621 0.00000 7.31240 0.009066 0.000000 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-0.020062 0.009899 -0.016798 13.00125 0.00000 7.70957 0.022685 0.000000 0.066139 5.89094 0.00000 1.90445 -0.022685 0.000000 -0.066139 12.08351 0.00000 9.03678 0.159253 0.000000 0.012818 6.80868 0.00000 0.57725 -0.159253 0.000000 -0.012818 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9179947306 eV energy without entropy= -687.9179947306 energy(sigma->0) = -687.91799473 d Force = 0.2554176E-01[ 0.220E-01, 0.291E-01] d Energy = 0.3134038E-01-0.580E-02 d Force = 0.1332204E+01[ 0.133E+01, 0.134E+01] d Ewald = 0.3642561E+01-0.231E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031340 1 .order -0.031364 -0.035114 -0.027613 (g-gl).g = 0.202E+00 g.g = 0.214E+00 gl.gl = 0.902E+00 g(Force) = 0.170E+00 g(Stress)= 0.442E-01 ortho = 0.802E-02 gamma = 0.22369 trial = 0.16255 opt step = 0.65018 (harmonic = 0.76096) maximal distance =0.02071928 next E = -687.968847 (d E = -0.08219) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2517970E-01 (-0.1004682E+01) number of electron 559.9999961 magnetization augmentation part 35.1126747 magnetization free energy = -0.676137924315E+03 energy without entropy= -0.676137924315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2871907E-02 (-0.2514599E-01) number of electron 559.9999961 magnetization augmentation part 35.1620377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0285 1.0285 free energy = -0.676140796221E+03 energy without entropy= -0.676140796221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4215764E-02 (-0.1434886E-02) number of electron 559.9999961 magnetization augmentation part 35.1689762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 1.2583 1.3812 free energy = -0.676136580458E+03 energy without entropy= -0.676136580458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1215591E-02 (-0.3804826E-03) number of electron 559.9999961 magnetization augmentation part 35.1608553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 2.1153 0.9919 0.9919 free energy = -0.676135364867E+03 energy without entropy= -0.676135364867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.1475249E-03 (-0.6988093E-04) number of electron 559.9999961 magnetization augmentation part 35.1584342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 2.3126 1.1356 1.1356 0.8758 free energy = -0.676135217342E+03 energy without entropy= -0.676135217342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1588298E-04 (-0.2516668E-04) number of electron 559.9999961 magnetization augmentation part 35.1585577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.4833 1.2978 1.2978 0.8379 0.8379 free energy = -0.676135233225E+03 energy without entropy= -0.676135233225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3601715E-05 (-0.2847223E-05) number of electron 559.9999961 magnetization augmentation part 35.1585577 magnetization free energy = -0.676135229623E+03 energy without entropy= -0.676135229623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4839 2 -35.4839 3 -35.1502 4 -35.1502 5 -35.1216 6 -35.1216 7 -35.1216 8 -35.1216 9 -39.4997 10 -39.5785 11 -39.2406 12 -39.2406 13 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-38.5003 97 -38.5003 98 -38.5003 99 -39.0781 100 -39.0780 101 -39.0781 102 -39.0780 103 -38.1390 104 -38.1390 105 -38.1390 106 -38.1390 107 -38.8759 108 -38.8759 109 -38.8759 110 -38.8759 111 -38.9226 112 -38.9226 113 -38.9226 114 -38.9226 115 -39.1345 116 -39.1345 117 -39.1345 118 -39.1345 119 -38.8041 120 -38.8041 121 -38.8041 122 -38.8041 123 -38.5644 124 -38.5644 125 -38.5644 126 -38.5644 127 -38.9288 128 -38.9288 129 -39.1307 130 -39.1307 E-fermi : -0.2581 XC(G=0): -8.4743 alpha+bet : -7.6104 Fermi energy: -0.2581359013 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2013 2.00000 2 -28.2013 2.00000 3 -27.8838 2.00000 4 -27.8837 2.00000 5 -27.8502 2.00000 6 -27.8500 2.00000 7 -27.8444 2.00000 8 -27.8443 2.00000 9 -23.4158 2.00000 10 -23.4066 2.00000 11 -23.3513 2.00000 12 -23.3487 2.00000 13 -23.1605 2.00000 14 -23.1536 2.00000 15 -23.1014 2.00000 16 -23.0961 2.00000 17 -20.9990 2.00000 18 -20.9893 2.00000 19 -20.6481 2.00000 20 -20.6367 2.00000 21 -20.0942 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3.14650 0.026180 0.037706 0.034178 15.18296 2.12091 6.45988 -0.026180 0.037706 -0.034178 24.99072 6.17794 6.51015 -0.026180 -0.037706 -0.034178 13.48353 6.17794 3.19676 0.026180 -0.037706 0.034178 22.37770 3.33865 2.88896 -0.062878 -0.005505 -0.052611 16.09655 3.33865 6.81795 0.062878 -0.005505 0.052611 6.28879 4.96020 6.76768 0.062878 0.005505 0.052611 12.56994 4.96020 2.83870 -0.062878 0.005505 -0.052611 12.97993 0.00000 7.70175 0.132279 0.000000 0.051224 5.87880 0.00000 1.90463 -0.132279 0.000000 -0.051224 12.06537 0.00000 9.02919 0.177809 0.000000 0.155805 6.79336 0.00000 0.57719 -0.177809 0.000000 -0.155805 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9668504105 eV energy without entropy= -687.9668504105 energy(sigma->0) = -687.96685041 d Force = 0.3361233E-01[ 0.131E-02, 0.659E-01] d Energy = 0.4885568E-01-0.152E-01 d Force = 0.3929611E+01[ 0.388E+01, 0.397E+01] d Ewald = 0.1089860E+02-0.697E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2640567E-01 (-0.1952193E+00) number of electron 559.9999956 magnetization augmentation part 35.1193949 magnetization free energy = -0.676161638898E+03 energy without entropy= -0.676161638898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3672658E-02 (-0.5732010E-02) number of electron 559.9999956 magnetization augmentation part 35.1619249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 1.1443 free energy = -0.676157966239E+03 energy without entropy= -0.676157966239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1373853E-02 (-0.4825312E-03) number of electron 559.9999956 magnetization augmentation part 35.1729890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 1.2913 1.2913 free energy = -0.676156592387E+03 energy without entropy= -0.676156592387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2302730E-03 (-0.9349713E-04) number of electron 559.9999956 magnetization augmentation part 35.1625234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.0915 1.0149 1.0149 free energy = -0.676156362114E+03 energy without entropy= -0.676156362114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.9779345E-05 (-0.1623807E-04) number of electron 559.9999956 magnetization augmentation part 35.1623417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 1.9268 1.0509 1.1792 1.1792 free energy = -0.676156352334E+03 energy without entropy= -0.676156352334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.7984956E-05 (-0.3908445E-05) number of electron 559.9999956 magnetization augmentation part 35.1623417 magnetization free energy = -0.676156360319E+03 energy without entropy= -0.676156360319E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4692 2 -35.4692 3 -35.1384 4 -35.1384 5 -35.1123 6 -35.1123 7 -35.1123 8 -35.1123 9 -39.4762 10 -39.5535 11 -39.2213 12 -39.2213 13 -38.9389 14 -38.9389 15 -38.9389 16 -38.9389 17 -95.0071 18 -95.0071 19 -95.0071 20 -95.0071 21 -94.7911 22 -94.7911 23 -94.7911 24 -94.7911 25 -93.9108 26 -93.9108 27 -93.6730 28 -93.6730 29 -93.3452 30 -93.3452 31 -93.3452 32 -93.3452 33 -74.3364 34 -74.3364 35 -74.3364 36 -74.3364 37 -74.4662 38 -74.4662 39 -74.4662 40 -74.4662 41 -74.5174 42 -74.5175 43 -74.5174 44 -74.5175 45 -74.6084 46 -74.6084 47 -74.6084 48 -74.6084 49 -74.4696 50 -74.4696 51 -74.4696 52 -74.4696 53 -74.4690 54 -74.4690 55 -74.4690 56 -74.4690 57 -74.5685 58 -74.5685 59 -74.5685 60 -74.5685 61 -74.0867 62 -74.0867 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28798 0.00000 4.06357 -0.011369 0.000000 0.034395 5.55167 0.00000 5.53691 0.011369 0.000000 -0.034395 3.09058 0.00000 8.93366 -0.007719 0.000000 -0.014365 15.74906 0.00000 0.66682 0.007719 0.000000 0.014365 22.76850 5.08771 8.13533 -0.050628 -0.005153 0.062977 15.66675 5.08771 1.56572 0.050628 -0.005153 -0.062977 5.86895 3.21385 1.51543 0.050628 0.005153 -0.062977 12.97070 3.21385 8.08505 -0.050628 0.005153 0.062977 9.41982 0.00000 4.80024 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.52092 4.15078 4.77510 -0.000000 0.000000 0.000000 14.31872 4.15078 4.82538 -0.000000 0.000000 0.000000 19.39663 4.12412 2.44770 0.013236 0.127112 -0.028943 19.03863 4.12412 7.25336 -0.013236 0.127112 0.028943 9.24082 4.17744 7.20307 -0.013236 -0.127112 0.028943 9.59882 4.17744 2.39741 0.013236 -0.127112 -0.028943 21.10554 5.51641 5.01980 0.033510 0.008537 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0.076873 0.040081 20.69403 4.49387 4.04649 -0.064738 0.020789 -0.053679 17.74123 4.49387 5.65457 0.064738 0.020789 0.053679 7.94342 3.80769 5.60428 0.064738 -0.020789 0.053679 10.89622 3.80769 3.99620 -0.064738 -0.020789 -0.053679 20.55788 5.21487 6.36888 0.015264 0.052833 -0.022017 17.87738 5.21487 3.33218 -0.015264 0.052833 0.022017 8.07957 3.08668 3.28189 -0.015264 -0.052833 0.022017 10.76007 3.08668 6.31859 0.015264 -0.052833 -0.022017 20.67300 6.87981 4.59508 0.008470 0.055724 -0.080490 17.76226 6.87981 5.10598 -0.008470 0.055724 0.080490 7.96445 1.42175 5.05569 -0.008470 -0.055724 0.080490 10.87519 1.42175 4.54479 0.008470 -0.055724 -0.080490 20.26905 1.42740 9.28558 -0.008270 -0.052044 -0.010130 18.16620 1.42740 0.41547 0.008270 -0.052044 0.010130 8.36840 6.87416 0.36519 0.008270 0.052044 0.010130 10.47125 6.87416 9.23530 -0.008270 0.052044 -0.010130 20.98988 3.03629 1.62948 0.026613 -0.026439 -0.067870 17.44537 3.03629 8.07157 -0.026613 -0.026439 0.067870 7.64757 5.26527 8.02129 -0.026613 0.026439 0.067870 11.19208 5.26527 1.57919 0.026613 0.026439 -0.067870 22.59919 5.55055 5.11857 0.034643 -0.008183 0.028107 15.83607 5.55055 4.58249 -0.034643 -0.008183 -0.028107 6.03826 2.75101 4.53220 -0.034643 0.008183 -0.028107 12.80138 2.75101 5.06828 0.034643 0.008183 0.028107 3.40745 2.73609 0.18644 -0.116338 -0.052531 -0.005745 15.43219 2.73609 9.41404 0.116338 -0.052531 0.005745 25.23000 5.56547 9.46433 0.116338 0.052531 0.005745 13.20525 5.56547 0.23672 -0.116338 0.052531 -0.005745 0.64926 0.00000 2.10596 -0.040217 0.000000 0.081420 18.19038 0.00000 7.49452 0.040217 0.000000 -0.081420 9.74994 0.00000 6.94188 -0.102420 0.000000 -0.278188 9.08971 0.00000 2.65860 0.102420 0.000000 0.278188 3.66939 2.87069 6.22520 0.095432 0.121630 0.036891 15.17026 2.87069 3.37528 -0.095432 0.121630 -0.036891 24.96806 5.43087 3.42557 -0.095432 -0.121630 -0.036891 13.46719 5.43087 6.27549 0.095432 -0.121630 0.036891 19.98363 5.87999 1.55248 -0.056964 -0.051653 0.001125 18.45162 5.87999 8.14857 0.056964 -0.051653 -0.001125 8.65382 2.42157 8.09828 0.056964 0.051653 -0.001125 10.18583 2.42157 1.50220 -0.056964 0.051653 0.001125 19.52743 2.33335 6.34422 -0.162377 -0.100443 0.063124 18.90782 2.33335 3.35684 0.162377 -0.100443 -0.063124 9.11002 5.96821 3.30655 0.162377 0.100443 -0.063124 9.72963 5.96821 6.29393 -0.162377 0.100443 0.063124 3.59435 3.10072 3.25338 0.024229 -0.013096 0.077968 15.24530 3.10072 6.34710 -0.024229 -0.013096 -0.077968 25.04310 5.20083 6.39739 -0.024229 0.013096 -0.077968 13.39215 5.20083 3.30367 0.024229 0.013096 0.077968 12.04234 0.00000 8.04683 -0.100944 0.000000 -0.051078 6.79730 0.00000 1.55365 0.100944 0.000000 0.051078 1.61953 0.00000 2.30109 -0.011415 0.000000 0.020391 17.22011 0.00000 7.29939 0.011415 0.000000 -0.020391 0.17720 0.00000 2.95919 0.119140 0.000000 0.067095 18.66244 0.00000 6.64129 -0.119140 0.000000 -0.067095 10.67999 0.00000 7.34823 0.152273 0.000000 -0.075542 8.15966 0.00000 2.25225 -0.152273 0.000000 0.075542 9.14300 0.00000 7.69507 -0.256636 0.000000 0.158632 9.69664 0.00000 1.90541 0.256636 0.000000 -0.158632 4.31815 2.53015 6.90968 0.076743 0.045765 0.023868 14.52149 2.53015 2.69080 -0.076743 0.045765 -0.023868 24.31930 5.77141 2.74109 -0.076743 -0.045765 -0.023868 14.11596 5.77141 6.95997 0.076743 -0.045765 0.023868 3.11989 2.09114 5.99668 -0.135428 -0.106030 -0.100361 15.71976 2.09114 3.60380 0.135428 -0.106030 0.100361 25.51756 6.21041 3.65409 0.135428 0.106030 0.100361 12.91769 6.21041 6.04697 -0.135428 0.106030 -0.100361 20.95637 6.07361 1.48376 -0.029685 -0.057934 0.085701 17.47889 6.07361 8.21729 0.029685 -0.057934 -0.085701 7.68108 2.22794 8.16701 0.029685 0.057934 -0.085701 11.15856 2.22794 1.43347 -0.029685 0.057934 0.085701 19.59841 6.52889 2.17002 0.044544 0.111673 0.228721 18.83684 6.52889 7.53104 -0.044544 0.111673 -0.228721 9.03904 1.77267 7.48075 -0.044544 -0.111673 -0.228721 9.80061 1.77267 2.11973 0.044544 -0.111673 0.228721 20.34958 1.80005 6.28905 0.036777 0.050164 0.023835 18.08568 1.80005 3.41201 -0.036777 0.050164 -0.023835 8.28787 6.50150 3.36172 -0.036777 -0.050164 -0.023835 10.55177 6.50150 6.23876 0.036777 -0.050164 0.023835 18.89665 1.78474 6.85428 0.050307 -0.042609 0.127781 19.53860 1.78474 2.84678 -0.050307 -0.042609 -0.127781 9.74080 6.51681 2.79649 -0.050307 0.042609 -0.127781 9.09884 6.51681 6.80399 0.050307 0.042609 0.127781 3.67281 2.12230 3.14574 0.027348 0.018304 0.032813 15.16684 2.12230 6.45475 -0.027348 0.018304 -0.032813 24.96464 6.17926 6.50503 -0.027348 -0.018304 -0.032813 13.47061 6.17926 3.19602 0.027348 -0.018304 0.032813 22.35387 3.33885 2.88642 -0.036275 -0.015296 -0.038177 16.08139 3.33885 6.81464 0.036275 -0.015296 0.038177 6.28358 4.96270 6.76435 0.036275 0.015296 0.038177 12.55606 4.96270 2.83613 -0.036275 0.015296 -0.038177 12.96855 0.00000 7.69688 0.124520 0.000000 0.044985 5.87109 0.00000 1.90360 -0.124520 0.000000 -0.044985 12.05585 0.00000 9.02488 0.166417 0.000000 0.127312 6.78379 0.00000 0.57560 -0.166417 0.000000 -0.127312 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0071534755 eV energy without entropy= -688.0071534755 energy(sigma->0) = -688.00715348 d Force = 0.3294115E-01[ 0.277E-01, 0.382E-01] d Energy = 0.4030306E-01-0.736E-02 d Force = 0.1223036E+01[ 0.121E+01, 0.124E+01] d Ewald = 0.8602034E+01-0.738E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040303 1 .order -0.040388 -0.046907 -0.033868 (g-gl).g = 0.202E+00 g.g = 0.230E+00 gl.gl = 0.214E+00 g(Force) = 0.208E+00 g(Stress)= 0.217E-01 ortho = 0.305E-01 gamma = 0.94446 trial = 0.18125 opt step = 0.72499 (harmonic = 0.65201) maximal distance =0.03218088 next E = -688.056958 (d E = -0.09011) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3177262E-01 (-0.1753427E+01) number of electron 559.9999950 magnetization augmentation part 35.0471582 magnetization free energy = -0.676188124957E+03 energy without entropy= -0.676188124957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3307468E-01 (-0.5209220E-01) number of electron 559.9999950 magnetization augmentation part 35.1747829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 1.1424 free energy = -0.676155050280E+03 energy without entropy= -0.676155050280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1217846E-01 (-0.4317976E-02) number of electron 559.9999950 magnetization augmentation part 35.2058285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 1.2960 1.2960 free energy = -0.676142871820E+03 energy without entropy= -0.676142871820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2179378E-02 (-0.8598299E-03) number of electron 559.9999950 magnetization augmentation part 35.1742400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 2.0776 1.0092 1.0092 free energy = -0.676140692441E+03 energy without entropy= -0.676140692441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.1724525E-03 (-0.1459616E-03) number of electron 559.9999950 magnetization augmentation part 35.1736635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 1.8955 1.0806 1.1671 1.1671 free energy = -0.676140519989E+03 energy without entropy= -0.676140519989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.1996996E-04 (-0.3665948E-04) number of electron 559.9999950 magnetization augmentation part 35.1724891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.1485 1.4987 1.4987 0.9094 0.9094 free energy = -0.676140539959E+03 energy without entropy= -0.676140539959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.6893097E-05 (-0.6285336E-05) number of electron 559.9999950 magnetization augmentation part 35.1724891 magnetization free energy = -0.676140546852E+03 energy without entropy= -0.676140546852E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4261 2 -35.4261 3 -35.1025 4 -35.1025 5 -35.0876 6 -35.0876 7 -35.0876 8 -35.0876 9 -39.4017 10 -39.4683 11 -39.1656 12 -39.1656 13 -38.8985 14 -38.8985 15 -38.8985 16 -38.8985 17 -94.9933 18 -94.9933 19 -94.9933 20 -94.9933 21 -94.7760 22 -94.7760 23 -94.7760 24 -94.7760 25 -93.8847 26 -93.8847 27 -93.6382 28 -93.6382 29 -93.3335 30 -93.3335 31 -93.3335 32 -93.3335 33 -74.3196 34 -74.3196 35 -74.3196 36 -74.3196 37 -74.4857 38 -74.4857 39 -74.4857 40 -74.4857 41 -74.5451 42 -74.5451 43 -74.5451 44 -74.5451 45 -74.5652 46 -74.5652 47 -74.5652 48 -74.5652 49 -74.4279 50 -74.4279 51 -74.4279 52 -74.4279 53 -74.4760 54 -74.4760 55 -74.4760 56 -74.4760 57 -74.5272 58 -74.5272 59 -74.5272 60 -74.5272 61 -74.0921 62 -74.0921 63 -74.0921 64 -74.0921 65 -76.1922 66 -76.1922 67 -75.6752 68 -75.6752 69 -75.3219 70 -75.3219 71 -75.3219 72 -75.3219 73 -74.8579 74 -74.8579 75 -74.8579 76 -74.8579 77 -75.1994 78 -75.1994 79 -75.1994 80 -75.1994 81 -75.2388 82 -75.2388 83 -75.2388 84 -75.2388 85 -75.4271 86 -75.4271 87 -39.3984 88 -39.3984 89 -40.2005 90 -40.2005 91 -38.3980 92 -38.3980 93 -39.8277 94 -39.8277 95 -38.4775 96 -38.4775 97 -38.4775 98 -38.4775 99 -38.9478 100 -38.9477 101 -38.9478 102 -38.9477 103 -38.2076 104 -38.2076 105 -38.2076 106 -38.2076 107 -38.7750 108 -38.7750 109 -38.7750 110 -38.7750 111 -38.8839 112 -38.8840 113 -38.8839 114 -38.8840 115 -39.1316 116 -39.1316 117 -39.1316 118 -39.1316 119 -38.7977 120 -38.7977 121 -38.7977 122 -38.7977 123 -38.4964 124 -38.4964 125 -38.4964 126 -38.4964 127 -38.8682 128 -38.8682 129 -39.0596 130 -39.0596 E-fermi : -0.3166 XC(G=0): -8.4975 alpha+bet : -7.6506 Fermi energy: -0.3166283595 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1447 2.00000 2 -28.1447 2.00000 3 -27.8377 2.00000 4 -27.8375 2.00000 5 -27.8174 2.00000 6 -27.8172 2.00000 7 -27.8115 2.00000 8 -27.8114 2.00000 9 -23.4338 2.00000 10 -23.4250 2.00000 11 -23.3673 2.00000 12 -23.3650 2.00000 13 -23.1701 2.00000 14 -23.1637 2.00000 15 -23.1114 2.00000 16 -23.1063 2.00000 17 -20.9016 2.00000 18 -20.8915 2.00000 19 -20.5365 2.00000 20 -20.5246 2.00000 21 -20.0413 2.00000 22 -20.0370 2.00000 23 -20.0271 2.00000 24 -19.9892 2.00000 25 -19.9684 2.00000 26 -19.9555 2.00000 27 -19.9399 2.00000 28 -19.9314 2.00000 29 -19.9151 2.00000 30 -19.9108 2.00000 31 -19.8937 2.00000 32 -19.8866 2.00000 33 -19.8334 2.00000 34 -19.8277 2.00000 35 -19.6395 2.00000 36 -19.6139 2.00000 37 -19.5537 2.00000 38 -19.5263 2.00000 39 -19.2653 2.00000 40 -19.2472 2.00000 41 -19.2433 2.00000 42 -19.2366 2.00000 43 -19.1989 2.00000 44 -19.1834 2.00000 45 -19.1735 2.00000 46 -19.1489 2.00000 47 -19.1012 2.00000 48 -19.0778 2.00000 49 -19.0459 2.00000 50 -19.0436 2.00000 51 -19.0159 2.00000 52 -18.9838 2.00000 53 -18.9798 2.00000 54 -18.9767 2.00000 55 -18.9469 2.00000 56 -18.9263 2.00000 57 -18.9259 2.00000 58 -18.9065 2.00000 59 -18.8841 2.00000 60 -18.8692 2.00000 61 -18.8281 2.00000 62 -18.8155 2.00000 63 -13.4869 2.00000 64 -13.4862 2.00000 65 -13.1705 2.00000 66 -13.1704 2.00000 67 -13.0545 2.00000 68 -13.0523 2.00000 69 -12.9308 2.00000 70 -12.9305 2.00000 71 -11.6651 2.00000 72 -11.6649 2.00000 73 -11.6414 2.00000 74 -11.6390 2.00000 75 -11.6174 2.00000 76 -11.6174 2.00000 77 -11.4047 2.00000 78 -11.4029 2.00000 79 -11.3712 2.00000 80 -11.3711 2.00000 81 -11.3650 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2.00000 132 -6.7110 2.00000 133 -6.6580 2.00000 134 -6.6492 2.00000 135 -6.6426 2.00000 136 -6.5288 2.00000 137 -6.4659 2.00000 138 -6.4379 2.00000 139 -6.3674 2.00000 140 -6.3366 2.00000 141 -6.3129 2.00000 142 -6.2840 2.00000 143 -6.2277 2.00000 144 -6.2226 2.00000 145 -6.0293 2.00000 146 -6.0102 2.00000 147 -5.8425 2.00000 148 -5.7808 2.00000 149 -5.7773 2.00000 150 -5.7629 2.00000 151 -5.5631 2.00000 152 -5.5104 2.00000 153 -5.4769 2.00000 154 -5.4681 2.00000 155 -5.1635 2.00000 156 -5.1087 2.00000 157 -5.0732 2.00000 158 -4.8898 2.00000 159 -4.8665 2.00000 160 -4.7767 2.00000 161 -4.7649 2.00000 162 -4.6470 2.00000 163 -4.6421 2.00000 164 -4.5333 2.00000 165 -4.4719 2.00000 166 -4.3864 2.00000 167 -4.2953 2.00000 168 -4.1537 2.00000 169 -4.0549 2.00000 170 -3.9748 2.00000 171 -3.7163 2.00000 172 -3.7131 2.00000 173 -3.6111 2.00000 174 -3.6099 2.00000 175 -3.6019 2.00000 176 -3.5468 2.00000 177 -3.5225 2.00000 178 -3.4631 2.00000 179 -3.4247 2.00000 180 -3.4179 2.00000 181 -3.3739 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8.19624 -0.133395 -0.028007 -0.057868 7.65984 2.23618 8.14590 -0.133395 0.028007 -0.057868 11.12254 2.23618 1.43689 0.133395 0.028007 0.057868 19.54212 6.52850 2.19035 0.146692 -0.056298 0.024054 18.77615 6.52850 7.49313 -0.146692 -0.056298 -0.024054 9.00820 1.78119 7.44278 -0.146692 0.056298 -0.024054 9.77417 1.78119 2.14000 0.146692 0.056298 0.024054 20.28588 1.80664 6.27954 0.078712 0.001434 0.022974 18.03239 1.80664 3.40394 -0.078712 0.001434 -0.022974 8.26445 6.50305 3.35359 -0.078712 -0.001434 -0.022974 10.51793 6.50305 6.22919 0.078712 -0.001434 0.022974 18.84140 1.79699 6.85910 -0.100719 -0.212775 0.257077 19.47687 1.79699 2.82438 0.100719 -0.212775 -0.257077 9.70892 6.51270 2.77403 0.100719 0.212775 -0.257077 9.07345 6.51270 6.80875 -0.100719 0.212775 0.257077 3.66390 2.12647 3.14345 0.030761 -0.039029 0.028886 15.11848 2.12647 6.43934 -0.030761 -0.039029 -0.028886 24.88643 6.18322 6.48969 -0.030761 0.039029 -0.028886 13.43185 6.18322 3.19379 0.030761 0.039029 0.028886 22.28238 3.33946 2.87878 0.041035 -0.044440 0.004055 16.03589 3.33946 6.80470 -0.041035 -0.044440 -0.004055 6.26794 4.97023 6.75436 -0.041035 0.044440 -0.004055 12.51444 4.97023 2.82843 0.041035 0.044440 0.004055 12.93438 0.00000 7.68227 0.102158 0.000000 0.026008 5.84800 0.00000 1.90052 -0.102158 0.000000 -0.026008 12.02727 0.00000 9.01193 0.131638 0.000000 0.041616 6.75511 0.00000 0.57085 -0.131638 0.000000 -0.041616 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0487667450 eV energy without entropy= -688.0487667450 energy(sigma->0) = -688.04876675 d Force = 0.3577893E-01[-0.114E-01, 0.830E-01] d Energy = 0.4161327E-01-0.583E-02 d Force = 0.3464328E+01[ 0.331E+01, 0.362E+01] d Ewald = 0.2561226E+02-0.221E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.6641885E-02 (-0.1852725E+00) number of electron 559.9999954 magnetization augmentation part 35.1273641 magnetization free energy = -0.676147181844E+03 energy without entropy= -0.676147181844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4430525E-02 (-0.5316234E-02) number of electron 559.9999953 magnetization augmentation part 35.1734956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1798 1.1798 free energy = -0.676142751319E+03 energy without entropy= -0.676142751319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1173988E-02 (-0.4302462E-03) number of electron 559.9999953 magnetization augmentation part 35.1840335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 1.2720 1.2720 free energy = -0.676141577331E+03 energy without entropy= -0.676141577331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1475276E-03 (-0.7584573E-04) number of electron 559.9999953 magnetization augmentation part 35.1732878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 1.9086 1.0448 1.0448 free energy = -0.676141429804E+03 energy without entropy= -0.676141429804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.9478681E-06 (-0.1150166E-04) number of electron 559.9999953 magnetization augmentation part 35.1731808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 1.0110 1.0110 1.7122 1.7122 free energy = -0.676141428856E+03 energy without entropy= -0.676141428856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1027519E-04 (-0.2594120E-05) number of electron 559.9999953 magnetization augmentation part 35.1724042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 2.2810 1.4118 1.4118 0.9768 0.9768 free energy = -0.676141439131E+03 energy without entropy= -0.676141439131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.4189518E-05 (-0.5148597E-06) number of electron 559.9999953 magnetization augmentation part 35.1724042 magnetization free energy = -0.676141443320E+03 energy without entropy= -0.676141443320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4171 2 -35.4171 3 -35.0903 4 -35.0903 5 -35.0776 6 -35.0776 7 -35.0776 8 -35.0776 9 -39.3911 10 -39.4518 11 -39.1463 12 -39.1463 13 -38.8786 14 -38.8786 15 -38.8786 16 -38.8786 17 -94.9901 18 -94.9901 19 -94.9901 20 -94.9901 21 -94.7704 22 -94.7704 23 -94.7704 24 -94.7704 25 -93.8788 26 -93.8788 27 -93.6227 28 -93.6227 29 -93.3346 30 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0.00000 8.02617 0.023012 -0.000000 0.075927 6.76879 0.00000 1.54895 -0.023012 -0.000000 -0.075927 1.62099 0.00000 2.29857 -0.004416 -0.000000 0.026784 17.14459 0.00000 7.27656 0.004416 -0.000000 -0.026784 0.18625 0.00000 2.96668 0.064292 -0.000000 0.161314 18.57934 0.00000 6.60845 -0.064292 -0.000000 -0.161314 10.64384 0.00000 7.33110 0.119197 -0.000000 -0.048896 8.12174 0.00000 2.24403 -0.119197 -0.000000 0.048896 9.09015 0.00000 7.67415 0.208131 -0.000000 -0.336874 9.67543 0.00000 1.90098 -0.208131 -0.000000 0.336874 4.30644 2.53784 6.89257 0.086385 0.018544 0.042219 14.45915 2.53784 2.68256 -0.086385 0.018544 -0.042219 24.21857 5.77355 2.73245 -0.086385 -0.018544 -0.042219 14.06586 5.77355 6.94246 0.086385 -0.018544 0.042219 3.10713 2.09323 5.97430 0.033337 0.116880 -0.017234 15.65845 2.09323 3.60083 -0.033337 0.116880 0.017234 25.41788 6.21815 3.65072 -0.033337 -0.116880 0.017234 12.86656 6.21815 6.02419 0.033337 -0.116880 -0.017234 20.87230 6.07261 1.48754 0.093780 -0.033449 0.054413 17.41214 6.07261 8.18737 -0.093780 -0.033449 -0.054413 7.65271 2.23877 8.13748 -0.093780 0.033449 -0.054413 11.11287 2.23877 1.43765 0.093780 0.033449 0.054413 19.52694 6.52730 2.19595 0.134778 -0.035449 0.029339 18.75750 6.52730 7.47895 -0.134778 -0.035449 -0.029339 8.99807 1.78408 7.42907 -0.134778 0.035449 -0.029339 9.76751 1.78408 2.14606 0.134778 0.035449 0.029339 20.26778 1.80859 6.27495 0.056829 0.010252 0.023262 18.01665 1.80859 3.39995 -0.056829 0.010252 -0.023262 8.25723 6.50279 3.35007 -0.056829 -0.010252 -0.023262 10.50836 6.50279 6.22506 0.056829 -0.010252 0.023262 18.82483 1.79956 6.86054 -0.083322 -0.204740 0.243028 19.45961 1.79956 2.81437 0.083322 -0.204740 -0.243028 9.70018 6.51182 2.76448 0.083322 0.204740 -0.243028 9.06540 6.51182 6.81065 -0.083322 0.204740 0.243028 3.66147 2.12736 3.14237 0.029614 -0.037312 0.029013 15.10411 2.12736 6.43276 -0.029614 -0.037312 -0.029013 24.86354 6.18402 6.48265 -0.029614 0.037312 -0.029013 13.42090 6.18402 3.19225 0.029614 0.037312 0.029013 22.26195 3.33901 2.87493 0.043689 -0.047044 0.006171 16.02249 3.33901 6.79997 -0.043689 -0.047044 -0.006171 6.26306 4.97237 6.75008 -0.043689 0.047044 -0.006171 12.50252 4.97237 2.82504 0.043689 0.047044 0.006171 12.92506 0.00000 7.67624 0.064394 -0.000000 0.025674 5.84052 0.00000 1.89889 -0.064394 -0.000000 -0.025674 12.01977 0.00000 9.00645 0.112467 -0.000000 0.027051 6.74582 0.00000 0.56868 -0.112467 -0.000000 -0.027051 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0704734492 eV energy without entropy= -688.0704734492 energy(sigma->0) = -688.07047345 d Force = 0.2316832E-01[ 0.207E-01, 0.256E-01] d Energy = 0.2170670E-01 0.146E-02 d Force = 0.3501870E+01[ 0.350E+01, 0.351E+01] d Ewald = 0.1179267E+02-0.829E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021707 1 .order -0.021671 -0.024452 -0.018889 (g-gl).g = 0.344E+00 g.g = 0.256E+00 gl.gl = 0.230E+00 g(Force) = 0.247E+00 g(Stress)= 0.833E-02 ortho =-0.333E-01 gamma = 1.49586 trial = 0.11870 opt step = 0.47482 (harmonic = 0.52172) maximal distance =0.03207795 next E = -688.102502 (d E = -0.05374) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2012115E-01 (-0.1663131E+01) number of electron 559.9999967 magnetization augmentation part 35.0407380 magnetization free energy = -0.676161560279E+03 energy without entropy= -0.676161560279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4036521E-01 (-0.4856661E-01) number of electron 559.9999967 magnetization augmentation part 35.1801153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 free energy = -0.676121195064E+03 energy without entropy= -0.676121195064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1040828E-01 (-0.3740798E-02) number of electron 559.9999966 magnetization augmentation part 35.2099487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.2180 1.3362 free energy = -0.676110786787E+03 energy without entropy= -0.676110786787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1429966E-02 (-0.6938249E-03) number of electron 559.9999966 magnetization augmentation part 35.1778451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 1.9019 1.0419 1.0419 free energy = -0.676109356821E+03 energy without entropy= -0.676109356821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.8870846E-04 (-0.9654093E-04) number of electron 559.9999966 magnetization augmentation part 35.1775224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 1.0159 1.0159 1.7155 1.7155 free energy = -0.676109268112E+03 energy without entropy= -0.676109268112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3108962E-04 (-0.2198283E-04) number of electron 559.9999966 magnetization augmentation part 35.1750025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.2448 0.9866 0.9866 1.4962 1.3677 free energy = -0.676109299202E+03 energy without entropy= -0.676109299202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.1101929E-04 (-0.4640928E-05) number of electron 559.9999966 magnetization augmentation part 35.1743419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 2.2033 2.2033 0.9610 0.9610 1.1326 1.1326 free energy = -0.676109310221E+03 energy without entropy= -0.676109310221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3033005E-05 (-0.1020616E-05) number of electron 559.9999966 magnetization augmentation part 35.1743419 magnetization free energy = -0.676109313254E+03 energy without entropy= -0.676109313254E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3932 2 -35.3932 3 -35.0560 4 -35.0560 5 -35.0452 6 -35.0452 7 -35.0452 8 -35.0452 9 -39.3561 10 -39.4063 11 -39.0875 12 -39.0875 13 -38.8158 14 -38.8158 15 -38.8158 16 -38.8158 17 -94.9789 18 -94.9789 19 -94.9789 20 -94.9789 21 -94.7531 22 -94.7531 23 -94.7531 24 -94.7531 25 -93.8648 26 -93.8648 27 -93.5825 28 -93.5825 29 -93.3357 30 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2.86340 0.052531 -0.054351 0.012899 15.98228 3.33768 6.78576 -0.052531 -0.054351 -0.012899 6.24841 4.97878 6.73726 -0.052531 0.054351 -0.012899 12.46678 4.97878 2.81490 0.052531 0.054351 0.012899 12.89709 0.00000 7.65816 -0.048287 0.000000 0.024548 5.81810 0.00000 1.89399 0.048287 0.000000 -0.024548 11.99723 0.00000 8.98999 0.053819 0.000000 -0.018000 6.71797 0.00000 0.56216 -0.053819 0.000000 0.018000 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1006507717 eV energy without entropy= -688.1006507717 energy(sigma->0) = -688.10065077 d Force = 0.3965518E-01[ 0.173E-01, 0.620E-01] d Energy = 0.3017732E-01 0.948E-02 d Force = 0.1039915E+02[ 0.103E+02, 0.105E+02] d Ewald = 0.3535617E+02-0.250E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2561500E-01 (-0.1476907E+00) number of electron 559.9999970 magnetization augmentation part 35.1673940 magnetization free energy = -0.676134925221E+03 energy without entropy= -0.676134925221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2480068E-02 (-0.4063096E-02) number of electron 559.9999970 magnetization augmentation part 35.1751349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 1.0387 free energy = -0.676137405289E+03 energy without entropy= -0.676137405289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5485038E-03 (-0.1830037E-03) number of electron 559.9999970 magnetization augmentation part 35.1753489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 1.1056 1.7499 free energy = -0.676136856785E+03 energy without entropy= -0.676136856785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1279088E-03 (-0.8412999E-04) number of electron 559.9999970 magnetization augmentation part 35.1740508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 2.2223 0.9379 0.9379 free energy = -0.676136728876E+03 energy without entropy= -0.676136728876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7853116E-05 (-0.1157100E-04) number of electron 559.9999970 magnetization augmentation part 35.1741350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.5083 1.1065 1.1065 0.8737 free energy = -0.676136721023E+03 energy without entropy= -0.676136721023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2660163E-06 (-0.5212393E-05) number of electron 559.9999970 magnetization augmentation part 35.1741350 magnetization free energy = -0.676136721289E+03 energy without entropy= -0.676136721289E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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1.80632 6.86421 0.045674 -0.106214 0.125922 19.40922 1.80632 2.77665 -0.045674 -0.106214 -0.125922 9.67454 6.50994 2.72971 -0.045674 0.106214 -0.125922 9.04070 6.50994 6.81727 0.045674 0.106214 0.125922 3.65452 2.12986 3.13850 0.022257 -0.004084 0.030148 15.06072 2.12986 6.40849 -0.022257 -0.004084 -0.030148 24.79539 6.18641 6.45542 -0.022257 0.004084 -0.030148 13.38920 6.18641 3.18544 0.022257 0.004084 0.030148 22.20227 3.33676 2.85906 0.006266 -0.042615 -0.012676 15.98232 3.33676 6.78180 -0.006266 -0.042615 0.012676 6.24765 4.97951 6.73486 -0.006266 0.042615 0.012676 12.46759 4.97951 2.81213 0.006266 0.042615 -0.012676 12.89722 0.00000 7.65459 -0.019982 -0.000000 0.020134 5.81802 0.00000 1.89240 0.019982 -0.000000 -0.020134 11.99833 0.00000 8.98632 0.056551 -0.000000 0.021642 6.71691 0.00000 0.56067 -0.056551 -0.000000 -0.021642 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1330789745 eV energy without entropy= -688.1330789745 energy(sigma->0) = -688.13307897 d Force = 0.3143511E-01[ 0.241E-01, 0.388E-01] d Energy = 0.3242820E-01-0.993E-03 d Force = 0.4680416E+01[ 0.464E+01, 0.472E+01] d Ewald = 0.6154687E+01-0.147E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032428 1 .order -0.032426 -0.039943 -0.024908 (g-gl).g = 0.493E-01 g.g = 0.208E+00 gl.gl = 0.256E+00 g(Force) = 0.195E+00 g(Stress)= 0.131E-01 ortho = 0.121E-01 gamma = 0.19267 trial = 0.18993 opt step = 0.50459 (harmonic = 0.50459) maximal distance =0.01057992 next E = -688.153710 (d E = -0.05306) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7213516E-02 (-0.4055261E+00) number of electron 559.9999978 magnetization augmentation part 35.1640431 magnetization free energy = -0.676143934539E+03 energy without entropy= -0.676143934539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6919990E-02 (-0.1117005E-01) number of electron 559.9999978 magnetization augmentation part 35.1769213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 1.0426 free energy = -0.676150854529E+03 energy without entropy= -0.676150854529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1492964E-02 (-0.4972003E-03) number of electron 559.9999978 magnetization augmentation part 35.1768861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 1.1003 1.7542 free energy = -0.676149361565E+03 energy without entropy= -0.676149361565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3481745E-03 (-0.2250347E-03) number of electron 559.9999978 magnetization augmentation part 35.1746911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.2293 0.9372 0.9372 free energy = -0.676149013391E+03 energy without entropy= -0.676149013391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2318632E-04 (-0.3121278E-04) number of electron 559.9999978 magnetization augmentation part 35.1748129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.5083 1.1098 1.1098 0.8758 free energy = -0.676148990205E+03 energy without entropy= -0.676148990205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1352397E-05 (-0.1394715E-04) number of electron 559.9999978 magnetization augmentation part 35.1750701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.7144 1.2060 1.2060 0.8170 0.8170 free energy = -0.676148988852E+03 energy without entropy= -0.676148988852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4351561E-05 (-0.1031497E-05) number of electron 559.9999978 magnetization augmentation part 35.1750701 magnetization free energy = -0.676148984501E+03 energy without entropy= -0.676148984501E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3937 2 -35.3937 3 -35.0616 4 -35.0616 5 -35.0411 6 -35.0411 7 -35.0411 8 -35.0411 9 -39.3622 10 -39.4744 11 -39.0762 12 -39.0762 13 -38.8075 14 -38.8075 15 -38.8075 16 -38.8075 17 -94.9836 18 -94.9836 19 -94.9836 20 -94.9836 21 -94.7712 22 -94.7712 23 -94.7712 24 -94.7712 25 -93.8644 26 -93.8644 27 -93.5611 28 -93.5611 29 -93.3316 30 -93.3316 31 -93.3316 32 -93.3316 33 -74.3367 34 -74.3367 35 -74.3367 36 -74.3367 37 -74.4688 38 -74.4688 39 -74.4688 40 -74.4688 41 -74.4816 42 -74.4816 43 -74.4816 44 -74.4816 45 -74.5937 46 -74.5937 47 -74.5937 48 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129 -39.0483 130 -39.0483 E-fermi : -0.2821 XC(G=0): -8.5251 alpha+bet : -7.6965 Fermi energy: -0.2821102142 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1141 2.00000 2 -28.1141 2.00000 3 -27.7988 2.00000 4 -27.7986 2.00000 5 -27.7726 2.00000 6 -27.7724 2.00000 7 -27.7664 2.00000 8 -27.7664 2.00000 9 -23.4096 2.00000 10 -23.4004 2.00000 11 -23.3406 2.00000 12 -23.3382 2.00000 13 -23.1822 2.00000 14 -23.1752 2.00000 15 -23.1198 2.00000 16 -23.1143 2.00000 17 -20.7983 2.00000 18 -20.7883 2.00000 19 -20.4781 2.00000 20 -20.4658 2.00000 21 -20.0004 2.00000 22 -19.9968 2.00000 23 -19.9015 2.00000 24 -19.9014 2.00000 25 -19.9004 2.00000 26 -19.8942 2.00000 27 -19.8665 2.00000 28 -19.8644 2.00000 29 -19.8460 2.00000 30 -19.8432 2.00000 31 -19.8090 2.00000 32 -19.7900 2.00000 33 -19.7708 2.00000 34 -19.7651 2.00000 35 -19.6383 2.00000 36 -19.6135 2.00000 37 -19.5407 2.00000 38 -19.5117 2.00000 39 -19.2761 2.00000 40 -19.2409 2.00000 41 -19.2213 2.00000 42 -19.2186 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0.055477 12.46893 4.98071 2.80754 -0.070726 0.022957 -0.055477 12.89742 0.00000 7.64867 0.026380 -0.000000 0.012924 5.81789 0.00000 1.88976 -0.026380 -0.000000 -0.012924 12.00016 0.00000 8.98023 0.060963 -0.000000 0.088019 6.71515 0.00000 0.55820 -0.060963 -0.000000 -0.088019 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1536636119 eV energy without entropy= -688.1536636119 energy(sigma->0) = -688.15366361 d Force = 0.1944704E-01[-0.977E-03, 0.399E-01] d Energy = 0.2058464E-01-0.114E-02 d Force = 0.7582795E+01[ 0.748E+01, 0.769E+01] d Ewald = 0.1002707E+02-0.244E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2491405E-01 (-0.1336072E+00) number of electron 559.9999981 magnetization augmentation part 35.1736907 magnetization free energy = -0.676173902904E+03 energy without entropy= -0.676173902904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.1116750E-02 (-0.3054264E-02) number of electron 559.9999981 magnetization augmentation part 35.1741451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 free energy = -0.676175019653E+03 energy without entropy= -0.676175019653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3445453E-03 (-0.1767891E-03) number of electron 559.9999981 magnetization augmentation part 35.1736041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 1.0839 1.3437 free energy = -0.676174675108E+03 energy without entropy= -0.676174675108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1398339E-03 (-0.7957227E-04) number of electron 559.9999981 magnetization augmentation part 35.1737656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 2.1305 0.8931 0.8931 free energy = -0.676174535274E+03 energy without entropy= -0.676174535274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.2323661E-04 (-0.9574229E-05) number of electron 559.9999981 magnetization augmentation part 35.1739367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 2.3833 1.0177 1.0177 0.8873 free energy = -0.676174512037E+03 energy without entropy= -0.676174512037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2240558E-06 (-0.5771497E-05) number of electron 559.9999981 magnetization augmentation part 35.1739367 magnetization free energy = -0.676174511813E+03 energy without entropy= -0.676174511813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3940 2 -35.3940 3 -35.0628 4 -35.0628 5 -35.0474 6 -35.0474 7 -35.0474 8 -35.0474 9 -39.3582 10 -39.4685 11 -39.0745 12 -39.0745 13 -38.8134 14 -38.8134 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2.12997 6.39609 -0.015262 0.028676 -0.030363 24.79844 6.18674 6.43864 -0.015262 -0.028676 -0.030363 13.39317 6.18674 3.17954 0.015262 -0.028676 0.030363 22.20751 3.33464 2.84666 -0.064406 -0.024590 -0.045728 15.98410 3.33464 6.77152 0.064406 -0.024590 0.045728 6.24655 4.98206 6.72898 0.064406 0.024590 0.045728 12.46996 4.98206 2.80411 -0.064406 0.024590 -0.045728 12.89850 0.00000 7.64507 0.055994 0.000000 0.009242 5.81802 0.00000 1.88802 -0.055994 0.000000 -0.009242 12.00219 0.00000 8.97721 0.064675 0.000000 0.078277 6.71433 0.00000 0.55588 -0.064675 0.000000 -0.078277 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1803850761 eV energy without entropy= -688.1803850761 energy(sigma->0) = -688.18038508 d Force = 0.2609450E-01[ 0.214E-01, 0.308E-01] d Energy = 0.2672146E-01-0.627E-03 d Force = 0.2564851E+01[ 0.257E+01, 0.256E+01] d Ewald = 0.2543036E+01 0.218E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026721 1 .order -0.026692 -0.031468 -0.021916 (g-gl).g = 0.188E+00 g.g = 0.182E+00 gl.gl = 0.208E+00 g(Force) = 0.180E+00 g(Stress)= 0.229E-02 ortho =-0.113E-02 gamma = 0.90363 trial = 0.17357 opt step = 0.57182 (harmonic = 0.57182) maximal distance =0.01359249 next E = -688.205498 (d E = -0.05183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1908246E-01 (-0.7022458E+00) number of electron 559.9999992 magnetization augmentation part 35.1710037 magnetization free energy = -0.676193594496E+03 energy without entropy= -0.676193594496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.6015153E-02 (-0.1603287E-01) number of electron 559.9999992 magnetization augmentation part 35.1725595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 0.8970 free energy = -0.676199609648E+03 energy without entropy= -0.676199609648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1801227E-02 (-0.9089231E-03) number of electron 559.9999992 magnetization augmentation part 35.1706374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 1.0666 1.3708 free energy = -0.676197808421E+03 energy without entropy= -0.676197808421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7306434E-03 (-0.4235791E-03) number of electron 559.9999992 magnetization augmentation part 35.1708123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 2.1406 0.8922 0.8922 free energy = -0.676197077778E+03 energy without entropy= -0.676197077778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.1203753E-03 (-0.5084648E-04) number of electron 559.9999992 magnetization augmentation part 35.1711580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.4009 1.0181 1.0181 0.8842 free energy = -0.676196957403E+03 energy without entropy= -0.676196957403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2226239E-05 (-0.3087755E-04) number of electron 559.9999992 magnetization augmentation part 35.1711718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 2.5661 1.1551 1.1551 0.7759 0.7759 free energy = -0.676196959629E+03 energy without entropy= -0.676196959629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.5988710E-05 (-0.1904547E-05) number of electron 559.9999992 magnetization augmentation part 35.1711718 magnetization free energy = -0.676196953640E+03 energy without entropy= -0.676196953640E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3955 2 -35.3955 3 -35.0647 4 -35.0647 5 -35.0635 6 -35.0635 7 -35.0635 8 -35.0635 9 -39.3494 10 -39.4500 11 -39.0718 12 -39.0718 13 -38.8269 14 -38.8269 15 -38.8269 16 -38.8269 17 -94.9888 18 -94.9888 19 -94.9888 20 -94.9888 21 -94.7842 22 -94.7842 23 -94.7842 24 -94.7842 25 -93.8609 26 -93.8609 27 -93.5588 28 -93.5588 29 -93.3198 30 -93.3198 31 -93.3198 32 -93.3198 33 -74.3153 34 -74.3153 35 -74.3153 36 -74.3153 37 -74.4164 38 -74.4164 39 -74.4164 40 -74.4164 41 -74.5200 42 -74.5200 43 -74.5200 44 -74.5200 45 -74.5770 46 -74.5770 47 -74.5770 48 -74.5770 49 -74.4260 50 -74.4260 51 -74.4260 52 -74.4260 53 -74.4601 54 -74.4601 55 -74.4601 56 -74.4601 57 -74.5693 58 -74.5693 59 -74.5693 60 -74.5693 61 -74.1327 62 -74.1327 63 -74.1327 64 -74.1327 65 -76.1011 66 -76.1011 67 -75.6134 68 -75.6134 69 -75.2658 70 -75.2658 71 -75.2658 72 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0.00000 0.00000 0.00000 0.00000 vdW -13.01604 -13.23156 -14.15325 -0.00000 0.00000 0.02679 ------------------------------------------------------------------------------------- Total -0.54832 0.81351 0.15337 0.00000 0.00000 -0.05576 in kB -0.57381 0.85134 0.16050 0.00000 0.00000 -0.05836 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1530.99 direct lattice vectors reciprocal lattice vectors 19.482104582 0.000000000 0.076849965 0.051312807 -0.060107354 0.004144746 9.741052291 8.318449623 0.038424982 0.000000000 0.120214709 0.000000000 -0.762829817 0.000000000 9.443990518 -0.000417555 0.000000000 0.105853715 length of vectors 19.482256155 12.809612810 9.474748874 0.079139606 0.120214709 0.105854538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.21467 0.00000 4.03410 0.013915 0.000000 0.016848 5.50460 0.00000 5.48674 -0.013915 -0.000000 -0.016848 3.06175 0.00000 8.87018 -0.009772 -0.000000 -0.024723 15.65752 0.00000 0.65066 0.009772 0.000000 0.024723 22.61496 5.09654 8.06904 -0.029750 0.001976 0.043109 15.58642 5.09654 1.52865 0.029750 0.001976 -0.043109 5.84537 3.22191 1.49023 0.029750 -0.001976 -0.043109 12.87390 3.22191 8.03061 -0.029750 -0.001976 0.043109 9.35964 0.00000 4.76042 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.48911 4.15922 4.74121 -0.000000 0.000000 0.000000 14.23016 4.15922 4.77963 -0.000000 0.000000 0.000000 19.27785 4.14605 2.40575 0.015597 -0.029156 0.033009 18.92353 4.14605 7.19194 -0.015597 -0.029156 -0.033009 9.18248 4.17240 7.15351 -0.015597 0.029156 -0.033009 9.53679 4.17240 2.36733 0.015597 0.029156 0.033009 20.98354 5.53874 4.96579 -0.055069 0.039000 -0.102258 17.21784 5.53874 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2054512636 eV energy without entropy= -688.2054512636 energy(sigma->0) = -688.20545126 d Force = 0.2443829E-01[-0.279E-03, 0.492E-01] d Energy = 0.2506619E-01-0.628E-03 d Force = 0.5949493E+01[ 0.599E+01, 0.591E+01] d Ewald = 0.5906992E+01 0.425E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1647767E-01 (-0.1114038E+00) number of electron 559.9999994 magnetization augmentation part 35.1752288 magnetization free energy = -0.676213437297E+03 energy without entropy= -0.676213437297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1964841E-02 (-0.2708485E-02) number of electron 559.9999994 magnetization augmentation part 35.1714054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 1.0707 free energy = -0.676215402138E+03 energy without entropy= -0.676215402138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3538149E-03 (-0.8954676E-04) number of electron 559.9999994 magnetization augmentation part 35.1739843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 1.0473 1.9653 free energy = -0.676215048323E+03 energy without entropy= -0.676215048323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7512749E-04 (-0.4844858E-04) number of electron 559.9999994 magnetization augmentation part 35.1752328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 2.3981 1.0442 1.0442 free energy = -0.676214973196E+03 energy without entropy= -0.676214973196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6641967E-05 (-0.9485461E-05) number of electron 559.9999994 magnetization augmentation part 35.1752328 magnetization free energy = -0.676214966554E+03 energy without entropy= -0.676214966554E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3967 2 -35.3967 3 -35.0645 4 -35.0645 5 -35.0606 6 -35.0606 7 -35.0606 8 -35.0606 9 -39.3567 10 -39.4671 11 -39.0702 12 -39.0702 13 -38.8393 14 -38.8393 15 -38.8393 16 -38.8393 17 -94.9848 18 -94.9848 19 -94.9848 20 -94.9848 21 -94.7845 22 -94.7845 23 -94.7845 24 -94.7845 25 -93.8592 26 -93.8592 27 -93.5611 28 -93.5611 29 -93.3198 30 -93.3198 31 -93.3198 32 -93.3198 33 -74.3183 34 -74.3183 35 -74.3183 36 -74.3183 37 -74.4148 38 -74.4148 39 -74.4148 40 -74.4148 41 -74.5146 42 -74.5146 43 -74.5146 44 -74.5146 45 -74.5820 46 -74.5820 47 -74.5820 48 -74.5820 49 -74.4347 50 -74.4347 51 -74.4347 52 -74.4347 53 -74.4775 54 -74.4775 55 -74.4775 56 -74.4775 57 -74.5659 58 -74.5659 59 -74.5659 60 -74.5659 61 -74.1158 62 -74.1158 63 -74.1158 64 -74.1158 65 -76.1090 66 -76.1090 67 -75.6166 68 -75.6166 69 -75.2617 70 -75.2617 71 -75.2617 72 -75.2617 73 -74.7966 74 -74.7966 75 -74.7966 76 -74.7966 77 -75.1181 78 -75.1181 79 -75.1181 80 -75.1181 81 -75.1915 82 -75.1915 83 -75.1915 84 -75.1915 85 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3.79808 3.95577 0.025689 0.064949 -0.037685 20.42808 5.24424 6.30714 0.102540 0.099968 0.020196 17.77400 5.24424 3.28481 -0.102540 0.099968 -0.020196 8.03248 3.07533 3.24758 -0.102540 -0.099968 -0.020196 10.68655 3.07533 6.26990 0.102540 -0.099968 0.020196 20.55246 6.90099 4.52226 0.100218 0.022418 0.024490 17.64961 6.90099 5.06969 -0.100218 0.022418 -0.024490 7.90809 1.41859 5.03246 -0.100218 -0.022418 -0.024490 10.81094 1.41859 4.48502 0.100218 -0.022418 0.024490 20.14001 1.42323 9.20758 0.062264 -0.008970 0.025853 18.06207 1.42323 0.38437 -0.062264 -0.008970 -0.025853 8.32055 6.89634 0.34714 -0.062264 0.008970 -0.025853 10.39848 6.89634 9.17035 0.062264 0.008970 0.025853 20.86947 3.03669 1.60297 0.120140 -0.030075 0.017542 17.33261 3.03669 7.98898 -0.120140 -0.030075 -0.017542 7.59108 5.28288 7.95175 -0.120140 0.030075 -0.017542 11.12795 5.28288 1.56574 0.120140 0.030075 0.017542 22.47804 5.56495 5.06237 -0.123878 0.079789 0.045379 15.72403 5.56495 4.52958 0.123878 0.079789 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0.014611 18.78737 1.80180 6.85869 0.051399 -0.118757 0.120350 19.41470 1.80180 2.73326 -0.051399 -0.118757 -0.120350 9.67318 6.51777 2.69603 -0.051399 0.118757 -0.120350 9.04585 6.51777 6.82145 0.051399 0.118757 0.120350 3.65724 2.13140 3.13597 0.016066 -0.012678 0.024501 15.06179 2.13140 6.38151 -0.016066 -0.012678 -0.024501 24.80331 6.18817 6.41874 -0.016066 0.012678 -0.024501 13.39877 6.18817 3.17320 0.016066 0.012678 0.024501 22.21324 3.33284 2.83099 -0.011747 -0.038262 -0.001691 15.98884 3.33284 6.76095 0.011747 -0.038262 0.001691 6.24731 4.98673 6.72372 0.011747 0.038262 0.001691 12.47171 4.98673 2.79376 -0.011747 0.038262 -0.001691 12.90247 0.00000 7.63457 0.063428 -0.000000 0.018616 5.81656 0.00000 1.88291 -0.063428 -0.000000 -0.018616 12.00835 0.00000 8.96911 0.064602 -0.000000 0.025984 6.71068 0.00000 0.54838 -0.064602 -0.000000 -0.025984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2222002065 eV energy without entropy= -688.2222002065 energy(sigma->0) = -688.22220021 d Force = 0.1662231E-01[ 0.128E-01, 0.205E-01] d Energy = 0.1674894E-01-0.127E-03 d Force =-0.4290342E+01[-0.431E+01,-0.427E+01] d Ewald =-0.4762556E+01 0.472E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016749 1 .order -0.016726 -0.020543 -0.012908 (g-gl).g = 0.796E-01 g.g = 0.815E-01 gl.gl = 0.182E+00 g(Force) = 0.811E-01 g(Stress)= 0.368E-03 ortho =-0.801E-03 gamma = 0.43643 trial = 0.25322 opt step = 0.68136 (harmonic = 0.68136) maximal distance =0.01046638 next E = -688.233089 (d E = -0.02764) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8685129E-02 (-0.3181365E+00) number of electron 560.0000000 magnetization augmentation part 35.1814069 magnetization free energy = -0.676223658325E+03 energy without entropy= -0.676223658325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5612392E-02 (-0.7743942E-02) number of electron 560.0000000 magnetization augmentation part 35.1750684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 1.0699 free energy = -0.676229270717E+03 energy without entropy= -0.676229270717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1012648E-02 (-0.2498063E-03) number of electron 560.0000000 magnetization augmentation part 35.1792224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 1.0456 1.9777 free energy = -0.676228258069E+03 energy without entropy= -0.676228258069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2146934E-03 (-0.1408349E-03) number of electron 560.0000000 magnetization augmentation part 35.1813210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 2.3993 1.0481 1.0481 free energy = -0.676228043376E+03 energy without entropy= -0.676228043376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1902712E-04 (-0.2807638E-04) number of electron 560.0000000 magnetization augmentation part 35.1804439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 2.5341 1.1447 1.1447 0.8720 free energy = -0.676228024349E+03 energy without entropy= -0.676228024349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4505688E-05 (-0.4223531E-05) number of electron 560.0000000 magnetization augmentation part 35.1804439 magnetization free energy = -0.676228019843E+03 energy without entropy= -0.676228019843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3979 2 -35.3979 3 -35.0638 4 -35.0638 5 -35.0523 6 -35.0523 7 -35.0523 8 -35.0523 9 -39.3696 10 -39.4996 11 -39.0650 12 -39.0650 13 -38.8622 14 -38.8622 15 -38.8622 16 -38.8622 17 -94.9789 18 -94.9789 19 -94.9789 20 -94.9789 21 -94.7868 22 -94.7868 23 -94.7868 24 -94.7868 25 -93.8562 26 -93.8562 27 -93.5661 28 -93.5661 29 -93.3183 30 -93.3183 31 -93.3183 32 -93.3183 33 -74.3223 34 -74.3223 35 -74.3223 36 -74.3223 37 -74.4097 38 -74.4097 39 -74.4097 40 -74.4097 41 -74.5066 42 -74.5066 43 -74.5066 44 -74.5066 45 -74.5910 46 -74.5910 47 -74.5910 48 -74.5910 49 -74.4498 50 -74.4498 51 -74.4498 52 -74.4498 53 -74.5074 54 -74.5074 55 -74.5074 56 -74.5074 57 -74.5620 58 -74.5620 59 -74.5620 60 -74.5620 61 -74.0906 62 -74.0906 63 -74.0906 64 -74.0906 65 -76.1253 66 -76.1253 67 -75.6239 68 -75.6239 69 -75.2548 70 -75.2548 71 -75.2548 72 -75.2548 73 -74.7814 74 -74.7814 75 -74.7814 76 -74.7814 77 -75.1472 78 -75.1472 79 -75.1472 80 -75.1472 81 -75.1866 82 -75.1866 83 -75.1866 84 -75.1866 85 -75.3478 86 -75.3478 87 -39.3360 88 -39.3360 89 -40.0805 90 -40.0805 91 -38.2990 92 -38.2990 93 -39.8403 94 -39.8403 95 -38.3836 96 -38.3835 97 -38.3836 98 -38.3835 99 -38.8615 100 -38.8615 101 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24.80313 6.18923 6.41094 -0.018552 0.043493 -0.018881 13.40013 6.18923 3.17129 0.018552 0.043493 0.018881 22.21299 3.33205 2.82476 0.054370 -0.054585 0.035866 15.99027 3.33205 6.75747 -0.054370 -0.054585 -0.035866 6.24794 4.98941 6.72226 -0.054370 0.054585 -0.035866 12.47067 4.98941 2.78955 0.054370 0.054585 0.035866 12.90503 0.00000 7.63077 -0.038793 0.000000 0.049217 5.81358 0.00000 1.88103 0.038793 0.000000 -0.049217 12.01092 0.00000 8.96712 0.050250 0.000000 -0.022935 6.70770 0.00000 0.54468 -0.050250 0.000000 0.022935 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2330843511 eV energy without entropy= -688.2330843511 energy(sigma->0) = -688.23308435 d Force = 0.1059651E-01[-0.416E-03, 0.216E-01] d Energy = 0.1088414E-01-0.288E-03 d Force =-0.7350785E+01[-0.741E+01,-0.729E+01] d Ewald =-0.8148242E+01 0.797E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1544936E-01 (-0.6864306E-01) number of electron 560.0000003 magnetization augmentation part 35.1835439 magnetization free energy = -0.676243473705E+03 energy without entropy= -0.676243473705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9952847E-03 (-0.1442790E-02) number of electron 560.0000003 magnetization augmentation part 35.1780632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 1.0092 free energy = -0.676244468990E+03 energy without entropy= -0.676244468990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1738710E-03 (-0.3767841E-04) number of electron 560.0000003 magnetization augmentation part 35.1781002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 1.0863 1.8642 free energy = -0.676244295119E+03 energy without entropy= -0.676244295119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4388648E-04 (-0.2769346E-04) number of electron 560.0000003 magnetization augmentation part 35.1794989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.2045 0.9795 0.9795 free energy = -0.676244251233E+03 energy without entropy= -0.676244251233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2590052E-05 (-0.3926782E-05) number of electron 560.0000003 magnetization augmentation part 35.1794989 magnetization free energy = -0.676244248643E+03 energy without entropy= -0.676244248643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3975 2 -35.3975 3 -35.0673 4 -35.0673 5 -35.0539 6 -35.0539 7 -35.0539 8 -35.0539 9 -39.3706 10 -39.5108 11 -39.0691 12 -39.0691 13 -38.8686 14 -38.8686 15 -38.8686 16 -38.8686 17 -94.9788 18 -94.9788 19 -94.9788 20 -94.9788 21 -94.7886 22 -94.7886 23 -94.7886 24 -94.7886 25 -93.8570 26 -93.8570 27 -93.5640 28 -93.5640 29 -93.3195 30 -93.3195 31 -93.3195 32 -93.3195 33 -74.3260 34 -74.3260 35 -74.3260 36 -74.3260 37 -74.4150 38 -74.4150 39 -74.4150 40 -74.4150 41 -74.5053 42 -74.5053 43 -74.5053 44 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1.80130 1.35049 -0.006607 0.004757 0.014403 20.17943 3.81391 8.74404 0.002735 0.086093 -0.062562 18.02121 3.81391 0.83328 -0.002735 0.086093 0.062562 8.27923 4.50917 0.79936 -0.002735 -0.086093 0.062562 10.43745 4.50917 8.71012 0.002735 -0.086093 -0.062562 20.56341 4.52498 3.98714 -0.011177 -0.111955 -0.096318 17.63722 4.52498 5.59017 0.011177 -0.111955 0.096318 7.89525 3.79810 5.55625 0.011177 0.111955 0.096318 10.82144 3.79810 3.95323 -0.011177 0.111955 -0.096318 20.42808 5.25132 6.29835 0.066259 0.068615 0.059508 17.77255 5.25132 3.27896 -0.066259 0.068615 -0.059508 8.03057 3.07176 3.24505 -0.066259 -0.068615 -0.059508 10.68611 3.07176 6.26443 0.066259 -0.068615 0.059508 20.55475 6.90343 4.51248 0.037852 0.132109 -0.003919 17.64589 6.90343 5.06483 -0.037852 0.132109 0.003919 7.90391 1.41965 5.03091 -0.037852 -0.132109 0.003919 10.81277 1.41965 4.47857 0.037852 -0.132109 -0.003919 20.13925 1.42510 9.19972 -0.008856 -0.117674 0.004579 18.06138 1.42510 0.37759 0.008856 -0.117674 -0.004579 8.31941 6.89798 0.34368 0.008856 0.117674 -0.004579 10.39728 6.89798 9.16580 -0.008856 0.117674 0.004579 20.87320 3.03610 1.59480 0.037504 0.001082 0.145116 17.32743 3.03610 7.98251 -0.037504 0.001082 -0.145116 7.58546 5.28698 7.94860 -0.037504 -0.001082 -0.145116 11.13123 5.28698 1.56089 0.037504 -0.001082 0.145116 22.47633 5.56914 5.05373 -0.021320 0.069663 0.049480 15.72431 5.56914 4.52358 0.021320 0.069663 -0.049480 5.98233 2.75394 4.48967 0.021320 -0.069663 -0.049480 12.73435 2.75394 5.01981 -0.021320 -0.069663 0.049480 3.40264 2.72626 0.18111 -0.122488 -0.005164 0.043288 15.31404 2.72626 9.32837 0.122488 -0.005164 -0.043288 25.05602 5.59683 9.36228 0.122488 0.005164 -0.043288 13.14462 5.59683 0.21503 -0.122488 0.005164 0.043288 0.64742 0.00000 2.12189 -0.070560 -0.000000 -0.039275 18.06926 0.00000 7.38759 0.070560 -0.000000 0.039275 9.66829 0.00000 6.86768 0.006964 -0.000000 -0.040011 9.04840 0.00000 2.64180 -0.006964 -0.000000 0.040011 3.63855 2.88705 6.18070 -0.123923 -0.134717 -0.031698 15.07813 2.88705 3.32878 0.123923 -0.134717 0.031698 24.82011 5.43603 3.36270 0.123923 0.134717 0.031698 13.38053 5.43603 6.21461 -0.123923 0.134717 -0.031698 19.84839 5.91438 1.53634 0.049190 0.056941 0.087459 18.35225 5.91438 8.04098 -0.049190 0.056941 -0.087459 8.61027 2.40870 8.00706 -0.049190 -0.056941 -0.087459 10.10641 2.40870 1.50242 0.049190 -0.056941 0.087459 19.38032 2.33546 6.29656 -0.100691 0.086835 -0.036527 18.82031 2.33546 3.28075 0.100691 0.086835 0.036527 9.07834 5.98762 3.24684 0.100691 -0.086835 0.036527 9.63834 5.98762 6.26264 -0.100691 -0.086835 -0.036527 3.56270 3.10871 3.23645 -0.061979 0.028519 -0.023334 15.15398 3.10871 6.27303 0.061979 0.028519 0.023334 24.89596 5.21438 6.30694 0.061979 -0.028519 0.023334 13.30467 5.21438 3.27037 -0.061979 -0.028519 -0.023334 11.97541 0.00000 7.98508 0.097027 -0.000000 0.024093 6.74127 0.00000 1.52440 -0.097027 -0.000000 -0.024093 1.62042 0.00000 2.29459 0.098845 -0.000000 0.016731 17.09627 0.00000 7.21489 -0.098845 -0.000000 -0.016731 0.20908 0.00000 2.99163 0.043930 -0.000000 0.134136 18.50761 0.00000 6.51786 -0.043930 -0.000000 -0.134136 10.60220 0.00000 7.27677 -0.062641 -0.000000 -0.053194 8.11448 0.00000 2.23271 0.062641 -0.000000 0.053194 9.04819 0.00000 7.61729 -0.012895 -0.000000 -0.006698 9.66850 0.00000 1.89219 0.012895 -0.000000 0.006698 4.29714 2.54829 6.86012 -0.017866 -0.003236 -0.016141 14.41955 2.54829 2.64936 0.017866 -0.003236 0.016141 24.16152 5.77480 2.68328 0.017866 0.003236 0.016141 14.03911 5.77480 6.89403 -0.017866 0.003236 -0.016141 3.09038 2.10123 5.93557 0.100427 0.160765 0.040946 15.62630 2.10123 3.57391 -0.100427 0.160765 -0.040946 25.36828 6.22186 3.60782 -0.100427 -0.160765 -0.040946 12.83236 6.22186 5.96949 0.100427 -0.160765 0.040946 20.83084 6.06655 1.46773 -0.125717 -0.008471 0.039153 17.36979 6.06655 8.10958 0.125717 -0.008471 -0.039153 7.62781 2.25653 8.07566 0.125717 0.008471 -0.039153 11.08887 2.25653 1.43382 -0.125717 0.008471 0.039153 19.51188 6.53663 2.21489 0.107520 -0.003374 0.056400 18.68875 6.53663 7.36242 -0.107520 -0.003374 -0.056400 8.94678 1.78645 7.32850 -0.107520 0.003374 -0.056400 9.76991 1.78645 2.18098 0.107520 0.003374 0.056400 20.21434 1.82812 6.22647 0.086480 -0.039538 -0.000719 17.98629 1.82812 3.35084 -0.086480 -0.039538 0.000719 8.24432 6.49497 3.31693 -0.086480 0.039538 0.000719 10.47237 6.49497 6.19255 0.086480 0.039538 -0.000719 18.79043 1.79803 6.85994 -0.012099 -0.178062 0.177815 19.41021 1.79803 2.71737 0.012099 -0.178062 -0.177815 9.66823 6.52506 2.68346 0.012099 0.178062 -0.177815 9.04845 6.52506 6.82602 -0.012099 0.178062 0.177815 3.65777 2.13252 3.13639 0.014810 -0.025606 0.019131 15.05892 2.13252 6.37309 -0.014810 -0.025606 -0.019131 24.80089 6.19057 6.40701 -0.014810 0.025606 -0.019131 13.39974 6.19057 3.17031 0.014810 0.025606 0.019131 22.21155 3.33169 2.82161 0.034055 -0.050728 0.022969 15.98908 3.33169 6.75570 -0.034055 -0.050728 -0.022969 6.24711 4.99140 6.72179 -0.034055 0.050728 -0.022969 12.46957 4.99140 2.78769 0.034055 0.050728 0.022969 12.90461 0.00000 7.62965 -0.053396 -0.000000 0.051781 5.81207 0.00000 1.87983 0.053396 -0.000000 -0.051781 12.01108 0.00000 8.96648 0.045170 -0.000000 -0.037598 6.70560 0.00000 0.54300 -0.045170 -0.000000 0.037598 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2468406238 eV energy without entropy= -688.2468406238 energy(sigma->0) = -688.24684062 d Force = 0.1307305E-01[ 0.121E-01, 0.141E-01] d Energy = 0.1375627E-01-0.683E-03 d Force =-0.5007748E+00[-0.504E+00,-0.497E+00] d Ewald =-0.2059394E+01 0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013756 1 .order -0.013743 -0.014770 -0.012715 (g-gl).g = 0.110E+00 g.g = 0.110E+00 gl.gl = 0.815E-01 g(Force) = 0.105E+00 g(Stress)= 0.423E-02 ortho =-0.207E-03 gamma = 1.35046 trial = 0.13496 opt step = 0.53985 (harmonic = 0.97003) maximal distance =0.01402392 next E = -688.286164 (d E = -0.05308) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2924845E-01 (-0.6158448E+00) number of electron 560.0000014 magnetization augmentation part 35.1892914 magnetization free energy = -0.676273499686E+03 energy without entropy= -0.676273499686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8885858E-02 (-0.1283488E-01) number of electron 560.0000014 magnetization augmentation part 35.1730202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 1.0197 free energy = -0.676282385545E+03 energy without entropy= -0.676282385545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1573013E-02 (-0.3387630E-03) number of electron 560.0000014 magnetization augmentation part 35.1724548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 1.0851 1.8618 free energy = -0.676280812532E+03 energy without entropy= -0.676280812532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3582898E-03 (-0.2443508E-03) number of electron 560.0000014 magnetization augmentation part 35.1763395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.2053 0.9876 0.9876 free energy = -0.676280454242E+03 energy without entropy= -0.676280454242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8430608E-05 (-0.3439841E-04) number of electron 560.0000014 magnetization augmentation part 35.1762318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 2.4814 1.1004 1.1004 0.8781 free energy = -0.676280445811E+03 energy without entropy= -0.676280445811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1933651E-05 (-0.8277538E-05) number of electron 560.0000014 magnetization augmentation part 35.1762318 magnetization free energy = -0.676280443878E+03 energy without entropy= -0.676280443878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3970 2 -35.3970 3 -35.0795 4 -35.0795 5 -35.0621 6 -35.0621 7 -35.0621 8 -35.0621 9 -39.3724 10 -39.5403 11 -39.0830 12 -39.0830 13 -38.8860 14 -38.8860 15 -38.8860 16 -38.8860 17 -94.9777 18 -94.9777 19 -94.9777 20 -94.9777 21 -94.7932 22 -94.7932 23 -94.7932 24 -94.7932 25 -93.8599 26 -93.8599 27 -93.5563 28 -93.5563 29 -93.3260 30 -93.3260 31 -93.3260 32 -93.3260 33 -74.3325 34 -74.3325 35 -74.3325 36 -74.3325 37 -74.4280 38 -74.4280 39 -74.4280 40 -74.4280 41 -74.4996 42 -74.4996 43 -74.4996 44 -74.4996 45 -74.5903 46 -74.5903 47 -74.5903 48 -74.5903 49 -74.4715 50 -74.4715 51 -74.4715 52 -74.4715 53 -74.4872 54 -74.4872 55 -74.4872 56 -74.4872 57 -74.5598 58 -74.5598 59 -74.5598 60 -74.5598 61 -74.1211 62 -74.1211 63 -74.1211 64 -74.1211 65 -76.1394 66 -76.1394 67 -75.6378 68 -75.6378 69 -75.2592 70 -75.2592 71 -75.2592 72 -75.2592 73 -74.7700 74 -74.7700 75 -74.7700 76 -74.7700 77 -75.1603 78 -75.1603 79 -75.1603 80 -75.1603 81 -75.1818 82 -75.1818 83 -75.1818 84 -75.1818 85 -75.3298 86 -75.3298 87 -39.3453 88 -39.3453 89 -40.0647 90 -40.0647 91 -38.2948 92 -38.2948 93 -39.8576 94 -39.8576 95 -38.3501 96 -38.3500 97 -38.3501 98 -38.3500 99 -38.9110 100 -38.9110 101 -38.9110 102 -38.9110 103 -38.0659 104 -38.0659 105 -38.0659 106 -38.0659 107 -38.6871 108 -38.6871 109 -38.6871 110 -38.6871 111 -38.8492 112 -38.8492 113 -38.8492 114 -38.8492 115 -38.9948 116 -38.9948 117 -38.9948 118 -38.9948 119 -38.7441 120 -38.7441 121 -38.7441 122 -38.7441 123 -38.4478 124 -38.4478 125 -38.4478 126 -38.4478 127 -38.7371 128 -38.7371 129 -38.9351 130 -38.9351 E-fermi : -0.3069 XC(G=0): -8.5205 alpha+bet : -7.6883 Fermi energy: -0.3068601131 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.079285 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2755960265 eV energy without entropy= -688.2755960265 energy(sigma->0) = -688.27559603 d Force = 0.2712432E-01[ 0.180E-01, 0.363E-01] d Energy = 0.2875540E-01-0.163E-02 d Force =-0.1544793E+01[-0.158E+01,-0.151E+01] d Ewald =-0.6217376E+01 0.467E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1240043E-01 (-0.2459948E+01) number of electron 560.0000029 magnetization augmentation part 35.1957706 magnetization free energy = -0.676268045382E+03 energy without entropy= -0.676268045382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3527181E-01 (-0.5085188E-01) number of electron 560.0000029 magnetization augmentation part 35.1645929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 1.0245 free energy = -0.676303317195E+03 energy without entropy= -0.676303317195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6367501E-02 (-0.1402056E-02) number of electron 560.0000029 magnetization augmentation part 35.1615011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 1.0924 1.8420 free energy = -0.676296949694E+03 energy without entropy= -0.676296949694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1432442E-02 (-0.9534157E-03) number of electron 560.0000029 magnetization augmentation part 35.1685018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 2.2068 0.9936 0.9936 free energy = -0.676295517252E+03 energy without entropy= -0.676295517252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1698181E-04 (-0.1349537E-03) number of electron 560.0000029 magnetization augmentation part 35.1683756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.4796 0.8690 1.1016 1.1016 free energy = -0.676295500270E+03 energy without entropy= -0.676295500270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4032845E-06 (-0.3117211E-04) number of electron 560.0000029 magnetization augmentation part 35.1677140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 2.5240 1.0203 1.0203 1.1982 1.1982 free energy = -0.676295499867E+03 energy without entropy= -0.676295499867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1860506E-04 (-0.5118326E-05) number of electron 560.0000029 magnetization augmentation part 35.1684439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 2.6786 1.5488 1.5488 0.9302 0.9771 0.9771 free energy = -0.676295481261E+03 energy without entropy= -0.676295481261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.4362206E-05 (-0.2101991E-05) number of electron 560.0000029 magnetization augmentation part 35.1684439 magnetization free energy = -0.676295476899E+03 energy without entropy= -0.676295476899E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3965 2 -35.3965 3 -35.1060 4 -35.1060 5 -35.0803 6 -35.0803 7 -35.0803 8 -35.0803 9 -39.3749 10 -39.6008 11 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0.119649 3.55126 3.11434 3.23405 0.214759 -0.163983 0.099691 15.14806 3.11434 6.25453 -0.214759 -0.163983 -0.099691 24.88690 5.22332 6.27676 -0.214759 0.163983 -0.099691 13.29010 5.22332 3.25627 0.214759 0.163983 0.099691 11.96906 0.00000 7.97667 0.174652 -0.000000 0.076621 6.73026 0.00000 1.51191 -0.174652 -0.000000 -0.076621 1.61756 0.00000 2.29599 0.169229 -0.000000 -0.015636 17.08177 0.00000 7.19259 -0.169229 -0.000000 0.015636 0.22411 0.00000 3.01438 0.082032 -0.000000 -0.029120 18.47521 0.00000 6.47420 -0.082032 -0.000000 0.029120 10.57559 0.00000 7.25672 -0.175504 -0.000000 -0.184452 8.12373 0.00000 2.23186 0.175504 -0.000000 0.184452 9.03644 0.00000 7.60211 -0.175234 -0.000000 0.081626 9.66288 0.00000 1.88647 0.175234 -0.000000 -0.081626 4.28949 2.55173 6.85526 -0.179300 0.087669 -0.168266 14.40983 2.55173 2.63333 0.179300 0.087669 0.168266 24.14867 5.78594 2.65555 0.179300 -0.087669 0.168266 14.02833 5.78594 6.87748 -0.179300 -0.087669 -0.168266 3.08396 2.11202 5.93065 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6.55677 6.84783 0.096290 -0.002193 0.033496 3.65740 2.13504 3.13921 -0.021861 0.135872 0.021354 15.04192 2.13504 6.34937 0.021861 0.135872 -0.021354 24.78076 6.20263 6.37159 0.021861 -0.135872 -0.021354 13.39624 6.20263 3.16144 -0.021861 -0.135872 0.021354 22.19855 3.32840 2.79326 -0.153336 -0.018218 -0.095508 15.97845 3.32840 6.73978 0.153336 -0.018218 0.095508 6.23961 5.00927 6.71755 0.153336 0.018218 0.095508 12.45971 5.00927 2.77103 -0.153336 0.018218 -0.095508 12.90083 0.00000 7.61952 -0.177309 -0.000000 0.072074 5.79850 0.00000 1.86906 0.177309 -0.000000 -0.072074 12.01256 0.00000 8.96064 -0.000412 -0.000000 -0.164433 6.68677 0.00000 0.52794 0.000412 -0.000000 0.164433 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2756230485 eV energy without entropy= -688.2756230485 energy(sigma->0) = -688.27562305 d Force =-0.8821646E-03[-0.378E-01, 0.360E-01] d Energy = 0.2702205E-04-0.909E-03 d Force =-0.3283272E+01[-0.341E+01,-0.315E+01] d Ewald =-0.1261458E+02 0.933E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4939192E-02 (-0.6268063E+00) number of electron 560.0000023 magnetization augmentation part 35.1603848 magnetization free energy = -0.676290542070E+03 energy without entropy= -0.676290542070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8980034E-02 (-0.1320937E-01) number of electron 560.0000023 magnetization augmentation part 35.1777469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 0.9846 free energy = -0.676299522104E+03 energy without entropy= -0.676299522104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1598814E-02 (-0.3469982E-03) number of electron 560.0000023 magnetization augmentation part 35.1767334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 1.0938 1.8734 free energy = -0.676297923291E+03 energy without entropy= -0.676297923291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3823466E-03 (-0.2603602E-03) number of electron 560.0000023 magnetization augmentation part 35.1722245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 2.2365 0.9949 0.9949 free energy = -0.676297540944E+03 energy without entropy= -0.676297540944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6378665E-05 (-0.3801720E-04) number of electron 560.0000023 magnetization augmentation part 35.1723936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 2.5373 0.8753 1.1020 1.1020 free energy = -0.676297547323E+03 energy without entropy= -0.676297547323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6535956E-05 (-0.9665701E-05) number of electron 560.0000023 magnetization augmentation part 35.1723936 magnetization free energy = -0.676297553859E+03 energy without entropy= -0.676297553859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3968 2 -35.3968 3 -35.0952 4 -35.0952 5 -35.0730 6 -35.0730 7 -35.0730 8 -35.0730 9 -39.3713 10 -39.5727 11 -39.0962 12 -39.0962 13 -38.9032 14 -38.9032 15 -38.9032 16 -38.9032 17 -94.9770 18 -94.9770 19 -94.9770 20 -94.9770 21 -94.8011 22 -94.8011 23 -94.8011 24 -94.8011 25 -93.8625 26 -93.8625 27 -93.5498 28 -93.5498 29 -93.3325 30 -93.3325 31 -93.3325 32 -93.3325 33 -74.3425 34 -74.3425 35 -74.3425 36 -74.3425 37 -74.4406 38 -74.4406 39 -74.4406 40 -74.4406 41 -74.4946 42 -74.4946 43 -74.4946 44 -74.4946 45 -74.5864 46 -74.5864 47 -74.5864 48 -74.5864 49 -74.4878 50 -74.4878 51 -74.4878 52 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XC(G=0): -8.5183 alpha+bet : -7.6842 Fermi energy: -0.3035494071 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1173 2.00000 2 -28.1173 2.00000 3 -27.8319 2.00000 4 -27.8317 2.00000 5 -27.8039 2.00000 6 -27.8037 2.00000 7 -27.7973 2.00000 8 -27.7973 2.00000 9 -23.4526 2.00000 10 -23.4436 2.00000 11 -23.3864 2.00000 12 -23.3840 2.00000 13 -23.2620 2.00000 14 -23.2558 2.00000 15 -23.2035 2.00000 16 -23.1984 2.00000 17 -20.8599 2.00000 18 -20.8502 2.00000 19 -20.4765 2.00000 20 -20.4616 2.00000 21 -19.9812 2.00000 22 -19.9777 2.00000 23 -19.9721 2.00000 24 -19.9390 2.00000 25 -19.9084 2.00000 26 -19.8942 2.00000 27 -19.8690 2.00000 28 -19.8651 2.00000 29 -19.8433 2.00000 30 -19.8292 2.00000 31 -19.8068 2.00000 32 -19.8048 2.00000 33 -19.7705 2.00000 34 -19.7641 2.00000 35 -19.5283 2.00000 36 -19.5160 2.00000 37 -19.4503 2.00000 38 -19.4323 2.00000 39 -19.2707 2.00000 40 -19.2383 2.00000 41 -19.2095 2.00000 42 -19.2038 2.00000 43 -19.1787 2.00000 44 -19.1531 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2.00000 145 -6.0746 2.00000 146 -6.0554 2.00000 147 -5.8919 2.00000 148 -5.8323 2.00000 149 -5.7536 2.00000 150 -5.7386 2.00000 151 -5.5828 2.00000 152 -5.5067 2.00000 153 -5.4476 2.00000 154 -5.4269 2.00000 155 -5.1010 2.00000 156 -5.0354 2.00000 157 -5.0292 2.00000 158 -4.8498 2.00000 159 -4.8342 2.00000 160 -4.7440 2.00000 161 -4.7396 2.00000 162 -4.6094 2.00000 163 -4.5893 2.00000 164 -4.4431 2.00000 165 -4.4125 2.00000 166 -4.2967 2.00000 167 -4.1930 2.00000 168 -4.1221 2.00000 169 -4.0394 2.00000 170 -3.8818 2.00000 171 -3.7278 2.00000 172 -3.7143 2.00000 173 -3.6211 2.00000 174 -3.6151 2.00000 175 -3.5902 2.00000 176 -3.5744 2.00000 177 -3.5517 2.00000 178 -3.4872 2.00000 179 -3.4717 2.00000 180 -3.4399 2.00000 181 -3.3991 2.00000 182 -3.3507 2.00000 183 -3.3368 2.00000 184 -3.3214 2.00000 185 -3.2860 2.00000 186 -3.2641 2.00000 187 -3.2397 2.00000 188 -3.1918 2.00000 189 -3.1896 2.00000 190 -3.1350 2.00000 191 -3.0926 2.00000 192 -3.0864 2.00000 193 -3.0847 2.00000 194 -3.0711 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7.0787 0.00000 296 7.1239 0.00000 297 7.2278 0.00000 298 7.2310 0.00000 299 7.3738 0.00000 300 7.3977 0.00000 301 7.4540 0.00000 302 7.5024 0.00000 303 7.5104 0.00000 304 7.6204 0.00000 305 7.6337 0.00000 306 7.6648 0.00000 307 7.7359 0.00000 308 7.7432 0.00000 309 7.7632 0.00000 310 7.7949 0.00000 311 7.8432 0.00000 312 7.8879 0.00000 313 7.9125 0.00000 314 7.9196 0.00000 315 7.9936 0.00000 316 8.0541 0.00000 317 8.0715 0.00000 318 8.0819 0.00000 319 8.0839 0.00000 320 8.0928 0.00000 321 8.1183 0.00000 322 8.1302 0.00000 323 8.2071 0.00000 324 8.2295 0.00000 325 8.2617 0.00000 326 8.2701 0.00000 327 8.3258 0.00000 328 8.3669 0.00000 329 8.3790 0.00000 330 8.4696 0.00000 331 8.4832 0.00000 332 8.5061 0.00000 333 8.5711 0.00000 334 8.5775 0.00000 335 8.6723 0.00000 336 8.6944 0.00000 337 8.6950 0.00000 338 8.7057 0.00000 339 8.7241 0.00000 340 8.7320 0.00000 341 8.7759 0.00000 342 8.8373 0.00000 343 8.8531 0.00000 344 8.8558 0.00000 345 8.9294 0.00000 346 8.9540 0.00000 347 8.9683 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5.80307 0.00000 1.87269 0.136448 0.000000 -0.065496 12.01206 0.00000 8.96260 0.014872 0.000000 -0.122260 6.69311 0.00000 0.53302 -0.014872 0.000000 0.122260 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2853016273 eV energy without entropy= -688.2853016273 energy(sigma->0) = -688.28530163 d Force = 0.9490062E-02[-0.894E-04, 0.191E-01] d Energy = 0.9678579E-02-0.189E-03 d Force = 0.1687018E+01[ 0.165E+01, 0.172E+01] d Ewald = 0.6399809E+01-0.471E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1959299E-01 (-0.1481663E+00) number of electron 560.0000027 magnetization augmentation part 35.1722478 magnetization free energy = -0.676317140317E+03 energy without entropy= -0.676317140317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2001129E-02 (-0.3069575E-02) number of electron 560.0000027 magnetization augmentation part 35.1644390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 1.1257 free energy = -0.676319141446E+03 energy without entropy= -0.676319141446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4144848E-03 (-0.9528797E-04) number of electron 560.0000027 magnetization augmentation part 35.1608773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5870 1.0440 2.1301 free energy = -0.676318726961E+03 energy without entropy= -0.676318726961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9237818E-04 (-0.6164869E-04) number of electron 560.0000027 magnetization augmentation part 35.1620530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 2.3455 1.0408 1.0408 free energy = -0.676318634583E+03 energy without entropy= -0.676318634583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7117123E-05 (-0.1011484E-04) number of electron 560.0000027 magnetization augmentation part 35.1629877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.3348 1.2046 1.2046 0.7878 free energy = -0.676318627466E+03 energy without entropy= -0.676318627466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4068068E-05 (-0.2289171E-05) number of electron 560.0000027 magnetization augmentation part 35.1629877 magnetization free energy = -0.676318623398E+03 energy without entropy= -0.676318623398E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3936 2 -35.3936 3 -35.0910 4 -35.0910 5 -35.0712 6 -35.0712 7 -35.0712 8 -35.0712 9 -39.3761 10 -39.5763 11 -39.0980 12 -39.0980 13 -38.9190 14 -38.9190 15 -38.9190 16 -38.9190 17 -94.9860 18 -94.9860 19 -94.9860 20 -94.9860 21 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24.78683 6.19995 6.37741 0.005745 -0.053758 -0.017113 13.39807 6.19995 3.16289 -0.005745 -0.053758 0.017113 22.20248 3.32887 2.79759 -0.053449 -0.038215 -0.036076 15.98242 3.32887 6.74271 0.053449 -0.038215 0.036076 6.24204 5.00623 6.71857 0.053449 0.038215 0.036076 12.46210 5.00623 2.77345 -0.053449 0.038215 -0.036076 12.90169 0.00000 7.62154 -0.097204 -0.000000 0.052915 5.80245 0.00000 1.87048 0.097204 0.000000 -0.052915 12.01333 0.00000 8.96064 0.016198 0.000000 -0.087994 6.69081 0.00000 0.53138 -0.016198 0.000000 0.087994 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3027454832 eV energy without entropy= -688.3027454832 energy(sigma->0) = -688.30274548 d Force = 0.1726586E-01[ 0.146E-01, 0.199E-01] d Energy = 0.1744386E-01-0.178E-03 d Force = 0.6337990E+01[ 0.633E+01, 0.635E+01] d Ewald = 0.3556395E+01 0.278E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017444 1 .order -0.017496 -0.020316 -0.014677 (g-gl).g = 0.146E+00 g.g = 0.146E+00 gl.gl = 0.110E+00 g(Force) = 0.144E+00 g(Stress)= 0.159E-02 ortho = 0.115E-02 gamma = 1.33066 trial = 0.13817 opt step = 0.55267 (harmonic = 0.49781) maximal distance =0.02142529 next E = -688.325999 (d E = -0.04070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1603071E-01 (-0.1333860E+01) number of electron 560.0000037 magnetization augmentation part 35.1627643 magnetization free energy = -0.676334658174E+03 energy without entropy= -0.676334658174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1814162E-01 (-0.2746261E-01) number of electron 560.0000037 magnetization augmentation part 35.1403753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 1.1125 free energy = -0.676352799796E+03 energy without entropy= -0.676352799796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3616660E-02 (-0.8704729E-03) number of electron 560.0000037 magnetization augmentation part 35.1283435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5796 1.0499 2.1093 free energy = -0.676349183136E+03 energy without entropy= -0.676349183136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8490756E-03 (-0.5298889E-03) number of electron 560.0000037 magnetization augmentation part 35.1315796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.3559 1.0304 1.0304 free energy = -0.676348334061E+03 energy without entropy= -0.676348334061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3860107E-04 (-0.8825711E-04) number of electron 560.0000037 magnetization augmentation part 35.1344338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.3540 1.1924 1.1924 0.7923 free energy = -0.676348295460E+03 energy without entropy= -0.676348295460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2458847E-04 (-0.2010896E-04) number of electron 560.0000037 magnetization augmentation part 35.1351061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 2.3355 1.2281 1.2281 0.9708 0.9708 free energy = -0.676348270871E+03 energy without entropy= -0.676348270871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1758063E-04 (-0.3413953E-05) number of electron 560.0000037 magnetization augmentation part 35.1356427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 2.3168 2.0640 1.2025 0.9249 0.9874 0.9874 free energy = -0.676348253291E+03 energy without entropy= -0.676348253291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1051866E-04 (-0.1320745E-05) number of electron 560.0000037 magnetization augmentation part 35.1357680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 2.2413 2.2413 1.4299 1.0339 0.9590 0.9795 0.9795 free energy = -0.676348242772E+03 energy without entropy= -0.676348242772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1727087E-05 (-0.6329210E-06) number of electron 560.0000037 magnetization augmentation part 35.1357680 magnetization free energy = -0.676348241045E+03 energy without entropy= -0.676348241045E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3832 2 -35.3832 3 -35.0806 4 -35.0806 5 -35.0681 6 -35.0681 7 -35.0681 8 -35.0681 9 -39.3915 10 -39.5912 11 -39.1016 12 -39.1016 13 -38.9709 14 -38.9709 15 -38.9709 16 -38.9709 17 -95.0163 18 -95.0163 19 -95.0163 20 -95.0163 21 -94.8364 22 -94.8364 23 -94.8364 24 -94.8364 25 -93.8332 26 -93.8332 27 -93.5376 28 -93.5376 29 -93.3061 30 -93.3061 31 -93.3061 32 -93.3061 33 -74.4083 34 -74.4083 35 -74.4083 36 -74.4083 37 -74.5005 38 -74.5005 39 -74.5005 40 -74.5005 41 -74.5537 42 -74.5537 43 -74.5537 44 -74.5537 45 -74.6165 46 -74.6165 47 -74.6165 48 -74.6165 49 -74.5098 50 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----------------------------------------------------------------------------------------------- -.199E-09 -.221E-09 -.276E-09 0.560E-12 0.243E-12 -.711E-13 -.213E-13 0.711E-14 0.888E-14 0.211E-11 0.252E-11 0.384E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21463 0.00000 4.01539 0.025211 -0.000000 -0.004156 5.48642 0.00000 5.46583 -0.025211 -0.000000 0.004156 3.04073 0.00000 8.85443 0.016692 -0.000000 -0.001971 15.66032 0.00000 0.62679 -0.016692 -0.000000 0.001971 22.58862 5.11091 8.03922 0.015471 0.012757 0.001480 15.59610 5.11091 1.47816 -0.015471 0.012757 -0.001480 5.85427 3.23119 1.46008 -0.015471 -0.012757 -0.001480 12.84679 3.23119 8.02113 0.015471 -0.012757 0.001480 9.35053 0.00000 4.74061 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47961 4.17105 4.73157 0.000000 -0.000000 0.000000 14.22145 4.17105 4.74965 0.000000 -0.000000 0.000000 19.27215 4.14726 2.37676 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6.56379 2.22100 0.036768 -0.039658 0.078627 18.64762 6.56379 7.29638 -0.036768 -0.039658 -0.078627 8.90578 1.77831 7.27830 -0.036768 0.039658 -0.078627 9.79527 1.77831 2.20291 0.036768 0.039658 0.078627 20.19980 1.84333 6.19959 -0.145205 0.093994 -0.024724 17.98492 1.84333 3.31779 0.145205 0.093994 0.024724 8.24309 6.49877 3.29971 0.145205 -0.093994 0.024724 10.45797 6.49877 6.18151 -0.145205 -0.093994 -0.024724 18.79472 1.77474 6.87329 0.091170 0.006399 0.032600 19.39000 1.77474 2.64409 -0.091170 0.006399 -0.032600 9.64817 6.56736 2.62601 -0.091170 -0.006399 -0.032600 9.05289 6.56736 6.85521 0.091170 -0.006399 0.032600 3.65818 2.13801 3.14021 0.004592 -0.029507 0.006043 15.04288 2.13801 6.34101 -0.004592 -0.029507 -0.006043 24.78471 6.20409 6.35909 -0.004592 0.029507 -0.006043 13.40001 6.20409 3.15829 0.004592 0.029507 0.006043 22.20114 3.32694 2.78195 0.055642 -0.065612 0.020360 15.98358 3.32694 6.73543 -0.055642 -0.065612 -0.020360 6.24175 5.01516 6.71735 -0.055642 0.065612 -0.020360 12.45931 5.01516 2.76387 0.055642 0.065612 0.020360 12.90047 0.00000 7.61736 0.021026 -0.000000 0.014267 5.80059 0.00000 1.86386 -0.021026 -0.000000 -0.014267 12.01716 0.00000 8.95473 0.019944 -0.000000 0.012330 6.68389 0.00000 0.52648 -0.019944 -0.000000 -0.012330 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3214864652 eV energy without entropy= -688.3214864652 energy(sigma->0) = -688.32148647 d Force = 0.1980084E-01[-0.422E-02, 0.438E-01] d Energy = 0.1874098E-01 0.106E-02 d Force = 0.1888385E+02[ 0.188E+02, 0.190E+02] d Ewald = 0.1054173E+02 0.834E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8767075E-02 (-0.2066541E+00) number of electron 560.0000039 magnetization augmentation part 35.1327942 magnetization free energy = -0.676357009847E+03 energy without entropy= -0.676357009847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3448366E-02 (-0.4478320E-02) number of electron 560.0000039 magnetization augmentation part 35.1361509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 0.9831 free energy = -0.676360458213E+03 energy without entropy= -0.676360458213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4482032E-03 (-0.1079365E-03) number of electron 560.0000039 magnetization augmentation part 35.1352266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 1.0958 1.8835 free energy = -0.676360010010E+03 energy without entropy= -0.676360010010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1243688E-03 (-0.8602189E-04) number of electron 560.0000039 magnetization augmentation part 35.1348160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 2.2592 1.0137 1.0137 free energy = -0.676359885641E+03 energy without entropy= -0.676359885641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1757122E-05 (-0.1365615E-04) number of electron 560.0000039 magnetization augmentation part 35.1350226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 2.4877 1.1199 1.1199 0.8158 free energy = -0.676359883884E+03 energy without entropy= -0.676359883884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.8640345E-06 (-0.2871966E-05) number of electron 560.0000039 magnetization augmentation part 35.1350226 magnetization free energy = -0.676359884748E+03 energy without entropy= -0.676359884748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3843 2 -35.3843 3 -35.0817 4 -35.0817 5 -35.0675 6 -35.0675 7 -35.0675 8 -35.0675 9 -39.3979 10 -39.5956 11 -39.1042 12 -39.1042 13 -38.9705 14 -38.9705 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0.006257 15.04015 2.13816 6.33468 -0.007972 -0.038851 -0.006257 24.78198 6.20414 6.34975 -0.007972 0.038851 -0.006257 13.39982 6.20414 3.15541 0.007972 0.038851 0.006257 22.19974 3.32450 2.77439 0.049883 -0.058532 0.018753 15.98205 3.32450 6.73078 -0.049883 -0.058532 -0.018753 6.24022 5.01780 6.71570 -0.049883 0.058532 -0.018753 12.45791 5.01780 2.75932 0.049883 0.058532 0.018753 12.89895 0.00000 7.61441 0.051153 0.000000 -0.000079 5.79918 0.00000 1.86061 -0.051153 0.000000 0.000079 12.01754 0.00000 8.95106 0.013672 0.000000 0.030735 6.68059 0.00000 0.52396 -0.013672 0.000000 -0.030735 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3357959229 eV energy without entropy= -688.3357959229 energy(sigma->0) = -688.33579592 d Force = 0.1384106E-01[ 0.107E-01, 0.170E-01] d Energy = 0.1430946E-01-0.468E-03 d Force = 0.4544460E+01[ 0.453E+01, 0.456E+01] d Ewald = 0.4533477E+01 0.110E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014309 1 .order -0.014313 -0.017443 -0.011183 (g-gl).g = 0.105E+00 g.g = 0.902E-01 gl.gl = 0.146E+00 g(Force) = 0.841E-01 g(Stress)= 0.604E-02 ortho =-0.156E-01 gamma = 0.72375 trial = 0.22107 opt step = 0.61605 (harmonic = 0.61605) maximal distance =0.01825352 next E = -688.345790 (d E = -0.02430) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3628254E-02 (-0.6588863E+00) number of electron 560.0000040 magnetization augmentation part 35.1294057 magnetization free energy = -0.676356255630E+03 energy without entropy= -0.676356255630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1095668E-01 (-0.1420096E-01) number of electron 560.0000040 magnetization augmentation part 35.1356496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 0.9796 free energy = -0.676367212307E+03 energy without entropy= -0.676367212307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1402244E-02 (-0.3421914E-03) number of electron 560.0000040 magnetization augmentation part 35.1336084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 1.0975 1.8712 free energy = -0.676365810063E+03 energy without entropy= -0.676365810063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3996440E-03 (-0.2677159E-03) number of electron 560.0000040 magnetization augmentation part 35.1326968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 2.2576 1.0108 1.0108 free energy = -0.676365410419E+03 energy without entropy= -0.676365410419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5114503E-05 (-0.4285101E-04) number of electron 560.0000040 magnetization augmentation part 35.1330301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.4897 1.1153 1.1153 0.8203 free energy = -0.676365405304E+03 energy without entropy= -0.676365405304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2789253E-05 (-0.9117831E-05) number of electron 560.0000040 magnetization augmentation part 35.1330301 magnetization free energy = -0.676365408093E+03 energy without entropy= -0.676365408093E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3874 2 -35.3874 3 -35.0850 4 -35.0850 5 -35.0674 6 -35.0674 7 -35.0674 8 -35.0674 9 -39.4088 10 -39.6030 11 -39.1097 12 -39.1097 13 -38.9686 14 -38.9686 15 -38.9686 16 -38.9686 17 -95.0335 18 -95.0335 19 -95.0335 20 -95.0335 21 -94.8525 22 -94.8525 23 -94.8525 24 -94.8525 25 -93.8192 26 -93.8192 27 -93.5159 28 -93.5159 29 -93.2990 30 -93.2990 31 -93.2990 32 -93.2990 33 -74.3883 34 -74.3883 35 -74.3883 36 -74.3883 37 -74.5006 38 -74.5006 39 -74.5006 40 -74.5006 41 -74.5338 42 -74.5338 43 -74.5338 44 -74.5338 45 -74.6467 46 -74.6467 47 -74.6467 48 -74.6467 49 -74.5273 50 -74.5273 51 -74.5273 52 -74.5273 53 -74.5389 54 -74.5389 55 -74.5389 56 -74.5389 57 -74.5864 58 -74.5864 59 -74.5864 60 -74.5864 61 -74.1565 62 -74.1565 63 -74.1565 64 -74.1565 65 -76.1195 66 -76.1195 67 -75.7398 68 -75.7398 69 -75.2751 70 -75.2751 71 -75.2751 72 -75.2751 73 -74.8241 74 -74.8241 75 -74.8241 76 -74.8241 77 -75.1576 78 -75.1576 79 -75.1576 80 -75.1576 81 -75.1568 82 -75.1568 83 -75.1568 84 -75.1568 85 -75.2548 86 -75.2548 87 -39.2671 88 -39.2671 89 -39.9978 90 -39.9978 91 -38.5316 92 -38.5316 93 -39.9257 94 -39.9257 95 -38.4271 96 -38.4270 97 -38.4271 98 -38.4270 99 -38.9141 100 -38.9141 101 -38.9141 102 -38.9141 103 -38.1689 104 -38.1689 105 -38.1689 106 -38.1689 107 -38.7598 108 -38.7598 109 -38.7598 110 -38.7598 111 -38.8334 112 -38.8334 113 -38.8334 114 -38.8334 115 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-0.046074 0.016062 15.97931 3.32013 6.72246 -0.039617 -0.046074 -0.016062 6.23749 5.02251 6.71276 -0.039617 0.046074 -0.016062 12.45542 5.02251 2.75119 0.039617 0.046074 0.016062 12.89624 0.00000 7.60915 0.105296 0.000000 -0.026017 5.79667 0.00000 1.85480 -0.105296 0.000000 0.026017 12.01823 0.00000 8.94449 0.002399 0.000000 0.063161 6.67468 0.00000 0.51946 -0.002399 0.000000 -0.063161 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3460073131 eV energy without entropy= -688.3460073131 energy(sigma->0) = -688.34600731 d Force = 0.9336808E-02[-0.464E-03, 0.191E-01] d Energy = 0.1021139E-01-0.875E-03 d Force = 0.8032933E+01[ 0.798E+01, 0.809E+01] d Ewald = 0.8012169E+01 0.208E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8988337E-02 (-0.3479639E+00) number of electron 560.0000039 magnetization augmentation part 35.1166863 magnetization free energy = -0.676374393641E+03 energy without entropy= -0.676374393641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4001381E-02 (-0.7371690E-02) number of electron 560.0000039 magnetization augmentation part 35.1363586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 1.1180 free energy = -0.676378395022E+03 energy without entropy= -0.676378395022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1092216E-02 (-0.3171198E-03) number of electron 560.0000039 magnetization augmentation part 35.1455278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 1.0894 1.9042 free energy = -0.676377302806E+03 energy without entropy= -0.676377302806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2182251E-03 (-0.1302937E-03) number of electron 560.0000039 magnetization augmentation part 35.1427619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 2.3073 0.9798 0.9798 free energy = -0.676377084581E+03 energy without entropy= -0.676377084581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.2372035E-05 (-0.1953148E-04) number of electron 560.0000039 magnetization augmentation part 35.1410783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.3029 1.1816 1.1816 0.8750 free energy = -0.676377086953E+03 energy without entropy= -0.676377086953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2127825E-05 (-0.5807465E-05) number of electron 560.0000039 magnetization augmentation part 35.1410783 magnetization free energy = -0.676377089080E+03 energy without entropy= -0.676377089080E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3839 2 -35.3839 3 -35.0850 4 -35.0850 5 -35.0696 6 -35.0696 7 -35.0696 8 -35.0696 9 -39.3937 10 -39.6041 11 -39.0947 12 -39.0947 13 -38.9657 14 -38.9657 15 -38.9657 16 -38.9657 17 -95.0257 18 -95.0257 19 -95.0257 20 -95.0257 21 -94.8460 22 -94.8460 23 -94.8460 24 -94.8460 25 -93.8180 26 -93.8180 27 -93.4988 28 -93.4988 29 -93.3093 30 -93.3093 31 -93.3093 32 -93.3093 33 -74.3954 34 -74.3954 35 -74.3954 36 -74.3954 37 -74.4940 38 -74.4940 39 -74.4940 40 -74.4940 41 -74.5355 42 -74.5355 43 -74.5355 44 -74.5355 45 -74.6354 46 -74.6354 47 -74.6354 48 -74.6354 49 -74.5222 50 -74.5222 51 -74.5222 52 -74.5222 53 -74.5192 54 -74.5192 55 -74.5192 56 -74.5192 57 -74.5845 58 -74.5845 59 -74.5845 60 -74.5845 61 -74.1572 62 -74.1572 63 -74.1572 64 -74.1572 65 -76.1053 66 -76.1053 67 -75.7359 68 -75.7359 69 -75.2648 70 -75.2648 71 -75.2648 72 -75.2648 73 -74.8318 74 -74.8318 75 -74.8318 76 -74.8318 77 -75.1414 78 -75.1414 79 -75.1414 80 -75.1414 81 -75.1477 82 -75.1477 83 -75.1477 84 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0.010704 3.02944 0.00000 8.84323 0.015399 -0.000000 -0.001588 15.66099 0.00000 0.60997 -0.015399 -0.000000 0.001588 22.57628 5.10952 8.01402 0.020010 0.014427 -0.019078 15.59967 5.10952 1.44977 -0.020010 0.014427 0.019078 5.85691 3.22885 1.44448 -0.020010 -0.014427 0.019078 12.83352 3.22885 8.00872 0.020010 -0.014427 -0.019078 9.34522 0.00000 4.72660 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47384 4.16918 4.72395 0.000000 -0.000000 0.000000 14.21660 4.16918 4.72925 0.000000 -0.000000 0.000000 19.27195 4.15385 2.35168 0.013767 0.036933 -0.012679 18.90400 4.15385 7.11211 -0.013767 0.036933 0.012679 9.16124 4.18451 7.10682 -0.013767 -0.036933 0.012679 9.52919 4.18451 2.34638 0.013767 -0.036933 -0.012679 20.97620 5.56661 4.88769 -0.008930 -0.006013 0.068415 17.19975 5.56661 4.57610 0.008930 -0.006013 -0.068415 7.45699 2.77176 4.57081 0.008930 0.006013 -0.068415 11.23344 2.77176 4.88239 -0.008930 0.006013 0.068415 16.75944 2.75363 9.30135 0.035186 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3.92277 0.006977 -0.068844 0.061935 20.41851 5.28945 6.23870 0.001537 -0.038270 -0.081041 17.75743 5.28945 3.22509 -0.001537 -0.038270 0.081041 8.01468 3.04892 3.21980 -0.001537 0.038270 0.081041 10.67576 3.04892 6.23341 0.001537 0.038270 -0.081041 20.55440 6.92846 4.43812 -0.036373 -0.052542 0.000718 17.62155 6.92846 5.02567 0.036373 -0.052542 -0.000718 7.87879 1.40991 5.02038 0.036373 0.052542 -0.000718 10.81164 1.40991 4.43283 -0.036373 0.052542 0.000718 20.11517 1.41966 9.14295 -0.017807 0.058554 0.029701 18.06078 1.41966 0.32084 0.017807 0.058554 -0.029701 8.31802 6.91871 0.31555 0.017807 -0.058554 -0.029701 10.37241 6.91871 9.13765 -0.017807 -0.058554 0.029701 20.88646 3.03477 1.54292 -0.032737 0.049531 -0.101677 17.28949 3.03477 7.92087 0.032737 0.049531 0.101677 7.54673 5.30360 7.91558 0.032737 -0.049531 0.101677 11.14370 5.30360 1.53762 -0.032737 -0.049531 -0.101677 22.46702 5.59282 4.99143 0.003460 -0.019131 -0.004846 15.70893 5.59282 4.47235 -0.003460 -0.019131 0.004846 5.96617 2.74554 4.46706 -0.003460 0.019131 0.004846 12.72426 2.74554 4.98614 0.003460 0.019131 -0.004846 3.40303 2.72334 0.17820 -0.019171 -0.000424 -0.023974 15.28740 2.72334 9.27500 0.019171 -0.000424 0.023974 25.03016 5.61502 9.28029 0.019171 0.000424 0.023974 13.14579 5.61502 0.18350 -0.019171 0.000424 -0.023974 0.64011 0.00000 2.14670 -0.022242 -0.000000 0.015391 18.05032 0.00000 7.30651 0.022242 -0.000000 -0.015391 9.62871 0.00000 6.81842 0.037951 -0.000000 -0.092966 9.06172 0.00000 2.63478 -0.037951 -0.000000 0.092966 3.61034 2.90083 6.17320 -0.034398 0.017627 -0.053736 15.08009 2.90083 3.28000 0.034398 0.017627 0.053736 24.82285 5.43754 3.28530 0.034398 -0.017627 0.053736 13.35310 5.43754 6.17849 -0.034398 -0.017627 -0.053736 19.83048 5.95532 1.50686 0.069517 -0.071918 0.070632 18.34547 5.95532 7.95693 -0.069517 -0.071918 -0.070632 8.60271 2.38304 7.95163 -0.069517 0.071918 -0.070632 10.08772 2.38304 1.50157 0.069517 0.071918 0.070632 19.32745 2.31258 6.26055 -0.035885 0.102602 0.039776 18.84850 2.31258 3.20324 0.035885 0.102602 -0.039776 9.10574 6.02578 3.19795 0.035885 -0.102602 -0.039776 9.58469 6.02578 6.25525 -0.035885 -0.102602 0.039776 3.54689 3.11216 3.23135 0.031392 -0.005571 0.006507 15.14354 3.11216 6.22186 -0.031392 -0.005571 -0.006507 24.88630 5.22620 6.22715 -0.031392 0.005571 -0.006507 13.28965 5.22620 3.23664 0.031392 0.005571 0.006507 11.97141 0.00000 7.95849 -0.030930 -0.000000 -0.035246 6.71903 0.00000 1.49471 0.030930 -0.000000 0.035246 1.61964 0.00000 2.29178 0.092492 -0.000000 -0.016147 17.07079 0.00000 7.16142 -0.092492 -0.000000 0.016147 0.24297 0.00000 3.03932 0.061276 -0.000000 0.040668 18.44746 0.00000 6.41388 -0.061276 -0.000000 -0.040668 10.55372 0.00000 7.21872 0.178886 -0.000000 0.056036 8.13671 0.00000 2.23448 -0.178886 -0.000000 -0.056036 9.02048 0.00000 7.57578 -0.071747 -0.000000 0.057696 9.66995 0.00000 1.87742 0.071747 -0.000000 -0.057696 4.27500 2.55360 6.84041 0.021365 0.000449 0.046705 14.41543 2.55360 2.61279 -0.021365 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6.87341 0.029187 -0.048581 0.105068 19.37457 1.75761 2.59038 -0.029187 -0.048581 -0.105068 9.63182 6.58076 2.58508 -0.029187 0.048581 -0.105068 9.05862 6.58076 6.86812 0.029187 0.048581 0.105068 3.65769 2.13665 3.13989 0.015348 -0.019601 0.012865 15.03274 2.13665 6.31331 -0.015348 -0.019601 -0.012865 24.77550 6.20171 6.31861 -0.015348 0.019601 -0.012865 13.40045 6.20171 3.14518 0.015348 0.019601 0.012865 22.19807 3.31482 2.74974 -0.005937 -0.023401 -0.008279 15.97788 3.31482 6.71405 0.005937 -0.023401 0.008279 6.23512 5.02355 6.70876 0.005937 0.023401 0.008279 12.45531 5.02355 2.74444 -0.005937 0.023401 -0.008279 12.89654 0.00000 7.60270 0.034817 -0.000000 -0.017437 5.79389 0.00000 1.85050 -0.034817 -0.000000 0.017437 12.01905 0.00000 8.93830 -0.020582 -0.000000 0.008212 6.67138 0.00000 0.51490 0.020582 -0.000000 -0.008212 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3698212157 eV energy without entropy= -688.3698212157 energy(sigma->0) = -688.36982122 d Force = 0.2080886E-01[ 0.150E-01, 0.266E-01] d Energy = 0.2381390E-01-0.301E-02 d Force =-0.7104038E+01[-0.713E+01,-0.708E+01] d Ewald =-0.1950734E+01-0.515E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023814 1 .order -0.023910 -0.030371 -0.017448 (g-gl).g = 0.777E-01 g.g = 0.100E+00 gl.gl = 0.902E-01 g(Force) = 0.898E-01 g(Stress)= 0.106E-01 ortho = 0.941E-03 gamma = 0.86175 trial = 0.30007 opt step = 0.75627 (harmonic = 0.70520) maximal distance =0.02354717 next E = -688.382749 (d E = -0.03674) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1313045E-01 (-0.8017419E+00) number of electron 560.0000037 magnetization augmentation part 35.1155498 magnetization free energy = -0.676363956500E+03 energy without entropy= -0.676363956500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9075865E-02 (-0.1690501E-01) number of electron 560.0000037 magnetization augmentation part 35.1456036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 1.1206 free energy = -0.676373032364E+03 energy without entropy= -0.676373032364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2527227E-02 (-0.7224570E-03) number of electron 560.0000037 magnetization augmentation part 35.1591189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 1.0870 1.9153 free energy = -0.676370505137E+03 energy without entropy= -0.676370505137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5082387E-03 (-0.3041729E-03) number of electron 560.0000037 magnetization augmentation part 35.1548133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 2.2999 0.9798 0.9798 free energy = -0.676369996899E+03 energy without entropy= -0.676369996899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.1316876E-06 (-0.4455350E-04) number of electron 560.0000037 magnetization augmentation part 35.1523007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2996 1.1786 1.1786 0.8728 free energy = -0.676369997030E+03 energy without entropy= -0.676369997030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1004584E-05 (-0.1328726E-04) number of electron 560.0000037 magnetization augmentation part 35.1519878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.3649 1.2745 1.2745 0.8347 0.8347 free energy = -0.676369998035E+03 energy without entropy= -0.676369998035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.3144138E-05 (-0.1326669E-05) number of electron 560.0000037 magnetization augmentation part 35.1519878 magnetization free energy = -0.676369994891E+03 energy without entropy= -0.676369994891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3773 2 -35.3773 3 -35.0854 4 -35.0854 5 -35.0730 6 -35.0731 7 -35.0730 8 -35.0731 9 -39.3683 10 -39.6058 11 -39.0702 12 -39.0702 13 -38.9612 14 -38.9612 15 -38.9612 16 -38.9612 17 -95.0132 18 -95.0132 19 -95.0132 20 -95.0132 21 -94.8367 22 -94.8367 23 -94.8367 24 -94.8367 25 -93.8160 26 -93.8160 27 -93.4728 28 -93.4728 29 -93.3254 30 -93.3254 31 -93.3254 32 -93.3254 33 -74.4079 34 -74.4079 35 -74.4079 36 -74.4079 37 -74.4849 38 -74.4849 39 -74.4849 40 -74.4849 41 -74.5370 42 -74.5370 43 -74.5370 44 -74.5370 45 -74.6181 46 -74.6181 47 -74.6181 48 -74.6181 49 -74.5161 50 -74.5161 51 -74.5161 52 -74.5161 53 -74.4896 54 -74.4896 55 -74.4896 56 -74.4896 57 -74.5787 58 -74.5787 59 -74.5787 60 -74.5787 61 -74.1571 62 -74.1571 63 -74.1571 64 -74.1571 65 -76.0822 66 -76.0822 67 -75.7292 68 -75.7292 69 -75.2480 70 -75.2480 71 -75.2480 72 -75.2480 73 -74.8429 74 -74.8429 75 -74.8429 76 -74.8429 77 -75.1154 78 -75.1154 79 -75.1154 80 -75.1154 81 -75.1322 82 -75.1322 83 -75.1322 84 -75.1322 85 -75.2641 86 -75.2641 87 -39.2706 88 -39.2706 89 -39.9505 90 -39.9505 91 -38.4786 92 -38.4786 93 -39.9085 94 -39.9085 95 -38.3182 96 -38.3181 97 -38.3182 98 -38.3181 99 -38.9445 100 -38.9444 101 -38.9445 102 -38.9444 103 -38.1391 104 -38.1392 105 -38.1391 106 -38.1392 107 -38.7275 108 -38.7275 109 -38.7275 110 -38.7275 111 -38.8146 112 -38.8146 113 -38.8146 114 -38.8146 115 -38.8951 116 -38.8950 117 -38.8951 118 -38.8950 119 -38.6954 120 -38.6954 121 -38.6954 122 -38.6954 123 -38.3957 124 -38.3957 125 -38.3957 126 -38.3957 127 -38.7105 128 -38.7105 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-0.074951 -0.010345 -0.044966 12.89700 0.00000 7.59290 -0.069390 0.000000 -0.006061 5.78967 0.00000 1.84395 0.069390 0.000000 0.006061 12.02031 0.00000 8.92889 -0.055780 0.000000 -0.073337 6.66636 0.00000 0.50796 0.055780 0.000000 0.073337 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3810198212 eV energy without entropy= -688.3810198212 energy(sigma->0) = -688.38101982 d Force = 0.9007957E-02[-0.477E-02, 0.228E-01] d Energy = 0.1119861E-01-0.219E-02 d Force =-0.1089231E+02[-0.109E+02,-0.108E+02] d Ewald =-0.3061792E+01-0.783E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2986736E-02 (-0.4948624E+00) number of electron 560.0000033 magnetization augmentation part 35.1228325 magnetization free energy = -0.676367011299E+03 energy without entropy= -0.676367011299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4499975E-02 (-0.1046919E-01) number of electron 560.0000033 magnetization augmentation part 35.1490852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 1.1753 free energy = -0.676371511274E+03 energy without entropy= -0.676371511274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1397436E-02 (-0.5193756E-03) number of electron 560.0000033 magnetization augmentation part 35.1599509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 1.0770 1.6833 free energy = -0.676370113838E+03 energy without entropy= -0.676370113838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2290502E-03 (-0.1363002E-03) number of electron 560.0000033 magnetization augmentation part 35.1557521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.1626 1.0339 1.0339 free energy = -0.676369884788E+03 energy without entropy= -0.676369884788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4064095E-05 (-0.2045627E-04) number of electron 560.0000033 magnetization augmentation part 35.1541334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.3102 1.1680 1.1680 0.8908 free energy = -0.676369888852E+03 energy without entropy= -0.676369888852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9870499E-05 (-0.4748325E-05) number of electron 560.0000033 magnetization augmentation part 35.1541334 magnetization free energy = -0.676369898723E+03 energy without entropy= -0.676369898723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3758 2 -35.3758 3 -35.0814 4 -35.0814 5 -35.0682 6 -35.0682 7 -35.0682 8 -35.0682 9 -39.3577 10 -39.5967 11 -39.0561 12 -39.0561 13 -38.9470 14 -38.9470 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2.13220 6.28563 -0.031938 -0.030431 -0.019139 24.77045 6.19363 6.27865 -0.031938 0.030431 -0.019139 13.40319 6.19363 3.13158 0.031938 0.030431 0.019139 22.19869 3.30022 2.71817 -0.002171 0.007314 0.004565 15.97495 3.30022 6.69206 0.002171 0.007314 -0.004565 6.22974 5.02561 6.69904 0.002171 -0.007314 -0.004565 12.45349 5.02561 2.72515 -0.002171 -0.007314 0.004565 12.89575 0.00000 7.58530 -0.053200 0.000000 -0.018595 5.78748 0.00000 1.83889 0.053200 0.000000 0.018595 12.01989 0.00000 8.92055 -0.064270 0.000000 -0.065983 6.66334 0.00000 0.50365 0.064270 0.000000 0.065983 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3960110343 eV energy without entropy= -688.3960110343 energy(sigma->0) = -688.39601103 d Force = 0.1468598E-01[ 0.539E-02, 0.240E-01] d Energy = 0.1499121E-01-0.305E-03 d Force =-0.6119430E+01[-0.613E+01,-0.610E+01] d Ewald = 0.2442246E+00-0.636E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014991 1 .order -0.014933 -0.024740 -0.005127 (g-gl).g = 0.974E-01 g.g = 0.757E-01 gl.gl = 0.100E+00 g(Force) = 0.753E-01 g(Stress)= 0.436E-03 ortho =-0.880E-02 gamma = 0.97023 trial = 0.36837 opt step = 0.46257 (harmonic = 0.46467) maximal distance =0.01606771 next E = -688.396668 (d E = -0.01565) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3376480E-02 (-0.3234239E-01) number of electron 560.0000032 magnetization augmentation part 35.1460593 magnetization free energy = -0.676366512372E+03 energy without entropy= -0.676366512372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3143507E-03 (-0.6856282E-03) number of electron 560.0000032 magnetization augmentation part 35.1525422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 1.1762 free energy = -0.676366826722E+03 energy without entropy= -0.676366826722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9020767E-04 (-0.3429799E-04) number of electron 560.0000032 magnetization augmentation part 35.1554626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 1.0710 1.6947 free energy = -0.676366736515E+03 energy without entropy= -0.676366736515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1275745E-04 (-0.8696577E-05) number of electron 560.0000032 magnetization augmentation part 35.1543802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 2.1916 1.0301 1.0301 free energy = -0.676366723757E+03 energy without entropy= -0.676366723757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1755121E-05 (-0.1121328E-05) number of electron 560.0000032 magnetization augmentation part 35.1543802 magnetization free energy = -0.676366725512E+03 energy without entropy= -0.676366725512E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3758 2 -35.3758 3 -35.0803 4 -35.0803 5 -35.0666 6 -35.0666 7 -35.0666 8 -35.0666 9 -39.3556 10 -39.5940 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-39.8460 95 -38.3256 96 -38.3256 97 -38.3256 98 -38.3256 99 -38.8962 100 -38.8962 101 -38.8962 102 -38.8962 103 -38.1797 104 -38.1798 105 -38.1797 106 -38.1798 107 -38.7301 108 -38.7301 109 -38.7301 110 -38.7301 111 -38.7356 112 -38.7356 113 -38.7356 114 -38.7356 115 -38.8241 116 -38.8241 117 -38.8241 118 -38.8241 119 -38.7092 120 -38.7092 121 -38.7092 122 -38.7092 123 -38.3593 124 -38.3594 125 -38.3593 126 -38.3594 127 -38.7285 128 -38.7285 129 -38.8879 130 -38.8879 E-fermi : -0.3138 XC(G=0): -8.5252 alpha+bet : -7.6944 Fermi energy: -0.3138378575 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0974 2.00000 2 -28.0974 2.00000 3 -27.8170 2.00000 4 -27.8167 2.00000 5 -27.7978 2.00000 6 -27.7975 2.00000 7 -27.7907 2.00000 8 -27.7906 2.00000 9 -23.4687 2.00000 10 -23.4590 2.00000 11 -23.4024 2.00000 12 -23.3995 2.00000 13 -23.2571 2.00000 14 -23.2506 2.00000 15 -23.1975 2.00000 16 -23.1922 2.00000 17 -20.7712 2.00000 18 -20.7621 2.00000 19 -20.5352 2.00000 20 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3.84917 0.00000 2.62003 0.013759 0.000000 -0.045446 14.83318 0.00000 6.80093 -0.013759 0.000000 0.045446 2.10665 0.00000 5.82030 0.037189 0.000000 -0.012930 16.57570 0.00000 3.60065 -0.037189 0.000000 0.012930 22.84796 6.52327 1.29529 -0.020041 -0.007315 0.021207 15.32533 6.52327 8.10885 0.020041 -0.007315 -0.021207 5.57986 1.80102 8.11726 0.020041 0.007315 -0.021207 13.10249 1.80102 1.30370 -0.020041 0.007315 0.021207 20.14674 3.80779 8.65146 -0.012888 0.087220 -0.057923 18.02655 3.80779 0.75268 0.012888 0.087220 0.057923 8.28108 4.51650 0.76109 0.012888 -0.087220 0.057923 10.40127 4.51650 8.65987 -0.012888 -0.087220 -0.057923 20.55508 4.53090 3.90234 -0.000108 -0.095101 -0.067583 17.61821 4.53090 5.50179 0.000108 -0.095101 0.067583 7.87274 3.79339 5.51020 0.000108 0.095101 0.067583 10.80961 3.79339 3.91076 -0.000108 0.095101 -0.067583 20.41501 5.28540 6.20156 0.020554 -0.038443 0.129254 17.75828 5.28540 3.20258 -0.020554 -0.038443 -0.129254 8.01281 3.03889 3.21099 -0.020554 0.038443 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0.009698 -0.005155 25.02326 5.60832 9.23886 0.023939 -0.009698 -0.005155 13.15003 5.60832 0.16527 -0.023939 -0.009698 0.005155 0.63905 0.00000 2.15688 0.064607 0.000000 -0.028710 18.04330 0.00000 7.26408 -0.064607 0.000000 0.028710 9.61886 0.00000 6.79401 0.084640 0.000000 0.146835 9.06349 0.00000 2.62695 -0.084640 0.000000 -0.146835 3.59894 2.90180 6.16299 0.040949 -0.064078 0.034456 15.08341 2.90180 3.25797 -0.040949 -0.064078 -0.034456 24.82888 5.42249 3.24956 -0.040949 0.064078 -0.034456 13.34441 5.42249 6.15458 0.040949 0.064078 0.034456 19.83257 5.94776 1.49597 0.066990 0.060344 0.083392 18.34071 5.94776 7.90817 -0.066990 0.060344 -0.083392 8.59525 2.37653 7.91658 -0.066990 -0.060344 -0.083392 10.08711 2.37653 1.50438 0.066990 -0.060344 0.083392 19.31156 2.30110 6.24187 0.080634 0.001607 0.076459 18.86173 2.30110 3.16226 -0.080634 0.001607 -0.076459 9.11626 6.02319 3.17067 -0.080634 -0.001607 -0.076459 9.56610 6.02319 6.25028 0.080634 -0.001607 0.076459 3.54365 3.10657 3.22698 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2.13175 3.13849 0.035624 -0.046900 0.018338 15.02431 2.13175 6.28247 -0.035624 -0.046900 -0.018338 24.76978 6.19254 6.27406 -0.035624 0.046900 -0.018338 13.40351 6.19254 3.13008 0.035624 0.046900 0.018338 22.19853 3.29856 2.71443 0.016098 0.006625 0.016999 15.97476 3.29856 6.68970 -0.016098 0.006625 -0.016999 6.22929 5.02573 6.69811 -0.016098 -0.006625 -0.016999 12.45306 5.02573 2.72284 0.016098 -0.006625 0.016999 12.89543 0.00000 7.58336 -0.048941 0.000000 -0.021837 5.78692 0.00000 1.83760 0.048941 0.000000 0.021837 12.01978 0.00000 8.91841 -0.066481 0.000000 -0.064077 6.66257 0.00000 0.50254 0.066481 0.000000 0.064077 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3966795354 eV energy without entropy= -688.3966795354 energy(sigma->0) = -688.39667954 d Force = 0.7598619E-03[ 0.140E-03, 0.138E-02] d Energy = 0.6685011E-03 0.914E-04 d Force =-0.1569752E+01[-0.157E+01,-0.157E+01] d Ewald = 0.5858575E-01-0.163E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4899596E-02 (-0.2089735E+00) number of electron 560.0000029 magnetization augmentation part 35.1494032 magnetization free energy = -0.676371623353E+03 energy without entropy= -0.676371623353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3123070E-02 (-0.4733990E-02) number of electron 560.0000029 magnetization augmentation part 35.1586425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 0.9547 free energy = -0.676374746422E+03 energy without entropy= -0.676374746422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5390603E-03 (-0.1322061E-03) number of electron 560.0000029 magnetization augmentation part 35.1587673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 1.0679 1.9540 free energy = -0.676374207362E+03 energy without entropy= -0.676374207362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1429795E-03 (-0.8578212E-04) number of electron 560.0000029 magnetization augmentation part 35.1565183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 2.3109 0.9562 0.9562 free energy = -0.676374064383E+03 energy without entropy= -0.676374064383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4708170E-05 (-0.1432681E-04) number of electron 560.0000029 magnetization augmentation part 35.1564690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 2.5528 1.0048 1.0048 0.8163 free energy = -0.676374069091E+03 energy without entropy= -0.676374069091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.8714487E-06 (-0.2778974E-05) number of electron 560.0000029 magnetization augmentation part 35.1564690 magnetization free energy = -0.676374069962E+03 energy without entropy= -0.676374069962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3723 2 -35.3723 3 -35.0795 4 -35.0795 5 -35.0645 6 -35.0645 7 -35.0645 8 -35.0645 9 -39.3469 10 -39.5846 11 -39.0573 12 -39.0573 13 -38.9335 14 -38.9335 15 -38.9335 16 -38.9335 17 -95.0121 18 -95.0121 19 -95.0121 20 -95.0121 21 -94.8309 22 -94.8309 23 -94.8309 24 -94.8309 25 -93.8143 26 -93.8143 27 -93.4705 28 -93.4705 29 -93.3093 30 -93.3093 31 -93.3093 32 -93.3093 33 -74.3711 34 -74.3711 35 -74.3711 36 -74.3711 37 -74.4619 38 -74.4619 39 -74.4619 40 -74.4619 41 -74.5291 42 -74.5291 43 -74.5291 44 -74.5291 45 -74.6275 46 -74.6275 47 -74.6275 48 -74.6275 49 -74.5050 50 -74.5050 51 -74.5050 52 -74.5050 53 -74.5128 54 -74.5128 55 -74.5128 56 -74.5128 57 -74.5916 58 -74.5916 59 -74.5916 60 -74.5916 61 -74.1557 62 -74.1557 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21794 0.00000 3.97816 0.024118 0.000000 -0.013080 5.45875 0.00000 5.43879 -0.024118 0.000000 0.013080 3.01578 0.00000 8.82965 0.003980 0.000000 -0.002357 15.66091 0.00000 0.58730 -0.003980 0.000000 0.002357 22.56314 5.10157 7.97760 0.024121 0.010422 -0.031554 15.60153 5.10157 1.41672 -0.024121 0.010422 0.031554 5.85754 3.22046 1.42804 -0.024121 -0.010422 0.031554 12.81915 3.22046 7.98892 0.024121 -0.010422 -0.031554 9.33835 0.00000 4.70848 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.46635 4.16101 4.71414 -0.000000 0.000000 -0.000000 14.21034 4.16101 4.70282 -0.000000 0.000000 -0.000000 19.27244 4.15444 2.31890 -0.001331 -0.098553 0.024705 18.89223 4.15444 7.07542 0.001331 -0.098553 -0.024705 9.14824 4.16759 7.08674 0.001331 0.098553 -0.024705 9.52845 4.16759 2.33022 -0.001331 0.098553 0.024705 20.97497 5.56045 4.85217 -0.082972 -0.046602 0.010930 17.18970 5.56045 4.54215 0.082972 -0.046602 -0.010930 7.44571 2.76158 4.55347 0.082972 0.046602 -0.010930 11.23098 2.76158 4.86349 -0.082972 0.046602 0.010930 16.74502 2.74771 9.26503 0.064039 0.034964 0.082982 21.41965 2.74771 0.12928 -0.064039 0.034964 -0.082982 11.67566 5.57432 0.14060 -0.064039 -0.034964 -0.082982 7.00103 5.57432 9.27635 0.064039 -0.034964 0.082982 3.84670 0.00000 2.61864 0.011041 0.000000 -0.042568 14.83000 0.00000 6.79832 -0.011041 0.000000 0.042568 2.10491 0.00000 5.82007 0.035892 0.000000 -0.015929 16.57179 0.00000 3.59688 -0.035892 0.000000 0.015929 22.84349 6.52123 1.29014 -0.018084 -0.005151 0.011066 15.32118 6.52123 8.10418 0.018084 -0.005151 -0.011066 5.57719 1.80079 8.11550 0.018084 0.005151 -0.011066 13.09950 1.80079 1.30145 -0.018084 0.005151 0.011066 20.14030 3.80771 8.64566 0.013770 0.032177 -0.007511 18.02437 3.80771 0.74865 -0.013770 0.032177 0.007511 8.28038 4.51432 0.75997 -0.013770 -0.032177 0.007511 10.39631 4.51432 8.65698 0.013770 -0.032177 -0.007511 20.55060 4.52855 3.89633 0.014448 -0.065190 -0.025225 17.61407 4.52855 5.49798 -0.014448 -0.065190 0.025225 7.87008 3.79347 5.50930 -0.014448 0.065190 0.025225 10.80661 3.79347 3.90765 0.014448 0.065190 -0.025225 20.41035 5.28389 6.19834 0.052233 -0.020351 0.021380 17.75431 5.28389 3.19598 -0.052233 -0.020351 -0.021380 8.01033 3.03814 3.20730 -0.052233 0.020351 -0.021380 10.66637 3.03814 6.20966 0.052233 0.020351 0.021380 20.54756 6.91695 4.39565 0.020917 0.022796 0.029571 17.61711 6.91695 4.99867 -0.020917 0.022796 -0.029571 7.87312 1.40508 5.00999 -0.020917 -0.022796 -0.029571 10.80357 1.40508 4.40697 0.020917 -0.022796 0.029571 20.09835 1.41626 9.10847 -0.001373 -0.031190 0.024821 18.06632 1.41626 0.28585 0.001373 -0.031190 -0.024821 8.32233 6.90577 0.29716 0.001373 0.031190 -0.024821 10.35436 6.90577 9.11979 -0.001373 0.031190 0.024821 20.88692 3.03310 1.50375 0.005621 0.066108 0.016068 17.27775 3.03310 7.89057 -0.005621 0.066108 -0.016068 7.53376 5.28893 7.90189 -0.005621 -0.066108 -0.016068 11.14293 5.28893 1.51506 0.005621 -0.066108 0.016068 22.46551 5.58457 4.95277 -0.032006 0.031082 0.030192 15.69916 5.58457 4.44155 0.032006 0.031082 -0.030192 5.95517 2.73745 4.45287 0.032006 -0.031082 -0.030192 12.72152 2.73745 4.96409 -0.032006 -0.031082 0.030192 3.40371 2.71495 0.17276 -0.016291 0.006792 0.007325 15.27299 2.71495 9.24419 0.016291 0.006792 -0.007325 25.01697 5.60708 9.23287 0.016291 -0.006792 -0.007325 13.14769 5.60708 0.16144 -0.016291 -0.006792 0.007325 0.63939 0.00000 2.15855 0.049995 0.000000 0.039307 18.03730 0.00000 7.25841 -0.049995 0.000000 -0.039307 9.61702 0.00000 6.79367 0.098360 0.000000 0.001910 9.05967 0.00000 2.62328 -0.098360 0.000000 -0.001910 3.59733 2.90104 6.16383 -0.056981 -0.031436 -0.064249 15.07937 2.90104 3.25313 0.056981 -0.031436 0.064249 24.82335 5.42098 3.24181 0.056981 0.031436 0.064249 13.34131 5.42098 6.15251 -0.056981 0.031436 -0.064249 19.83085 5.94787 1.49546 0.004463 -0.024721 0.000854 18.33382 5.94787 7.89886 -0.004463 -0.024721 -0.000854 8.58983 2.37416 7.91017 -0.004463 0.024721 -0.000854 10.08686 2.37416 1.50678 0.004463 0.024721 0.000854 19.30584 2.29986 6.24090 0.035055 0.009223 0.076707 18.85882 2.29986 3.15341 -0.035055 0.009223 -0.076707 9.11484 6.02217 3.16473 -0.035055 -0.009223 -0.076707 9.56186 6.02217 6.25222 0.035055 -0.009223 0.076707 3.54197 3.10505 3.22604 -0.008636 -0.012904 -0.030539 15.13472 3.10505 6.19091 0.008636 -0.012904 0.030539 24.87871 5.21698 6.17960 0.008636 0.012904 0.030539 13.28596 5.21698 3.21472 -0.008636 0.012904 -0.030539 11.96569 0.00000 7.93502 -0.012085 0.000000 -0.016235 6.71101 0.00000 1.48194 0.012085 0.000000 0.016235 1.62417 0.00000 2.28540 -0.000916 0.000000 -0.015369 17.05252 0.00000 7.13156 0.000916 0.000000 0.015369 0.26150 0.00000 3.06150 0.104927 0.000000 -0.020976 18.41520 0.00000 6.35546 -0.104927 0.000000 0.020976 10.54723 0.00000 7.18971 0.022248 0.000000 0.067906 8.12947 0.00000 2.22724 -0.022248 0.000000 -0.067906 9.00320 0.00000 7.54989 0.069352 0.000000 -0.016961 9.67349 0.00000 1.86706 -0.069352 0.000000 0.016961 4.26200 2.55042 6.82976 0.014226 0.004872 0.040162 14.41470 2.55042 2.58719 -0.014226 0.004872 -0.040162 24.15868 5.77160 2.57587 -0.014226 -0.004872 -0.040162 14.00598 5.77160 6.81844 0.014226 -0.004872 0.040162 3.05822 2.11743 5.90519 0.002776 0.049821 0.002365 15.61847 2.11743 3.51177 -0.002776 0.049821 -0.002365 25.36246 6.20460 3.50045 -0.002776 -0.049821 -0.002365 12.80221 6.20460 5.89387 0.002776 -0.049821 0.002365 20.81092 6.05742 1.39318 0.086256 0.020620 -0.043499 17.35375 6.05742 8.00114 -0.086256 0.020620 0.043499 7.60976 2.26461 8.01245 -0.086256 -0.020620 0.043499 11.06693 2.26461 1.40450 0.086256 -0.020620 -0.043499 19.57225 6.55279 2.22110 0.014768 -0.028669 0.073710 18.59242 6.55279 7.17321 -0.014768 -0.028669 -0.073710 8.84843 1.76924 7.18453 -0.014768 0.028669 -0.073710 9.82826 1.76924 2.23242 0.014768 0.028669 0.073710 20.17362 1.85523 6.13040 -0.041524 0.001880 -0.048195 17.99104 1.85523 3.26391 0.041524 0.001880 0.048195 8.24706 6.46680 3.27523 0.041524 -0.001880 0.048195 10.42964 6.46680 6.14172 -0.041524 -0.001880 -0.048195 18.81017 1.73468 6.87420 0.083788 0.046890 0.017314 19.35450 1.73468 2.52011 -0.083788 0.046890 -0.017314 9.61051 6.58735 2.53143 -0.083788 -0.046890 -0.017314 9.06618 6.58735 6.88552 0.083788 -0.046890 0.017314 3.65795 2.13020 3.13937 0.030230 -0.045397 0.013546 15.01875 2.13020 6.27758 -0.030230 -0.045397 -0.013546 24.76273 6.19182 6.26626 -0.030230 0.045397 -0.013546 13.40193 6.19182 3.12805 0.030230 0.045397 0.013546 22.19401 3.29593 2.70798 -0.000841 0.007624 0.004771 15.97066 3.29593 6.68633 0.000841 0.007624 -0.004771 6.22668 5.02610 6.69765 0.000841 -0.007624 -0.004771 12.45002 5.02610 2.71930 -0.000841 -0.007624 0.004771 12.89108 0.00000 7.58098 0.043323 0.000000 -0.041289 5.78562 0.00000 1.83597 -0.043323 0.000000 0.041289 12.01559 0.00000 8.91529 -0.049685 0.000000 -0.007010 6.66110 0.00000 0.50166 0.049685 0.000000 0.007010 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4106051609 eV energy without entropy= -688.4106051609 energy(sigma->0) = -688.41060516 d Force = 0.1346821E-01[ 0.883E-02, 0.181E-01] d Energy = 0.1392563E-01-0.457E-03 d Force = 0.3447198E+01[ 0.343E+01, 0.346E+01] d Ewald = 0.4830404E+01-0.138E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013926 1 .order -0.013891 -0.018691 -0.009091 (g-gl).g = 0.325E-01 g.g = 0.482E-01 gl.gl = 0.757E-01 g(Force) = 0.461E-01 g(Stress)= 0.204E-02 ortho = 0.192E-03 gamma = 0.42884 trial = 0.38721 opt step = 0.75393 (harmonic = 0.75393) maximal distance =0.01207675 next E = -688.414876 (d E = -0.01820) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4067620E-02 (-0.1875686E+00) number of electron 560.0000028 magnetization augmentation part 35.1521081 magnetization free energy = -0.676370001471E+03 energy without entropy= -0.676370001471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2818863E-02 (-0.4265080E-02) number of electron 560.0000028 magnetization augmentation part 35.1610327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 0.9597 free energy = -0.676372820334E+03 energy without entropy= -0.676372820334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4841028E-03 (-0.1205122E-03) number of electron 560.0000028 magnetization augmentation part 35.1612296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 1.0673 1.9445 free energy = -0.676372336231E+03 energy without entropy= -0.676372336231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1293045E-03 (-0.7519236E-04) number of electron 560.0000028 magnetization augmentation part 35.1591250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 2.3074 0.9569 0.9569 free energy = -0.676372206926E+03 energy without entropy= -0.676372206926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4152782E-05 (-0.1276782E-04) number of electron 560.0000028 magnetization augmentation part 35.1591046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 2.5444 1.0016 1.0016 0.8149 free energy = -0.676372211079E+03 energy without entropy= -0.676372211079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5449619E-06 (-0.2430542E-05) number of electron 560.0000028 magnetization augmentation part 35.1591046 magnetization free energy = -0.676372211624E+03 energy without entropy= -0.676372211624E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3686 2 -35.3686 3 -35.0786 4 -35.0786 5 -35.0623 6 -35.0623 7 -35.0623 8 -35.0623 9 -39.3381 10 -39.5759 11 -39.0620 12 -39.0620 13 -38.9244 14 -38.9244 15 -38.9244 16 -38.9244 17 -95.0176 18 -95.0176 19 -95.0176 20 -95.0176 21 -94.8345 22 -94.8345 23 -94.8345 24 -94.8345 25 -93.8130 26 -93.8130 27 -93.4711 28 -93.4711 29 -93.2994 30 -93.2994 31 -93.2994 32 -93.2994 33 -74.3653 34 -74.3653 35 -74.3653 36 -74.3653 37 -74.4726 38 -74.4726 39 -74.4726 40 -74.4726 41 -74.5228 42 -74.5228 43 -74.5228 44 -74.5228 45 -74.6294 46 -74.6294 47 -74.6294 48 -74.6294 49 -74.5070 50 -74.5070 51 -74.5070 52 -74.5070 53 -74.5133 54 -74.5133 55 -74.5133 56 -74.5133 57 -74.5971 58 -74.5971 59 -74.5971 60 -74.5971 61 -74.1644 62 -74.1644 63 -74.1644 64 -74.1644 65 -76.0462 66 -76.0462 67 -75.6989 68 -75.6989 69 -75.2496 70 -75.2496 71 -75.2496 72 -75.2496 73 -74.8470 74 -74.8470 75 -74.8470 76 -74.8470 77 -75.0902 78 -75.0902 79 -75.0902 80 -75.0902 81 -75.1221 82 -75.1221 83 -75.1221 84 -75.1221 85 -75.2695 86 -75.2695 87 -39.1762 88 -39.1762 89 -39.8677 90 -39.8677 91 -38.4815 92 -38.4815 93 -39.8782 94 -39.8782 95 -38.3992 96 -38.3992 97 -38.3992 98 -38.3992 99 -38.8905 100 -38.8905 101 -38.8905 102 -38.8905 103 -38.2080 104 -38.2081 105 -38.2080 106 -38.2081 107 -38.7701 108 -38.7701 109 -38.7701 110 -38.7701 111 -38.7722 112 -38.7722 113 -38.7722 114 -38.7722 115 -38.8184 116 -38.8184 117 -38.8184 118 -38.8184 119 -38.7072 120 -38.7072 121 -38.7072 122 -38.7072 123 -38.3670 124 -38.3670 125 -38.3670 126 -38.3670 127 -38.7845 128 -38.7845 129 -38.9151 130 -38.9151 E-fermi : -0.3164 XC(G=0): -8.5272 alpha+bet : -7.6983 Fermi energy: -0.3164321095 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0905 2.00000 2 -28.0905 2.00000 3 -27.8154 2.00000 4 -27.8151 2.00000 5 -27.7935 2.00000 6 -27.7933 2.00000 7 -27.7864 2.00000 8 -27.7864 2.00000 9 -23.4446 2.00000 10 -23.4347 2.00000 11 -23.3781 2.00000 12 -23.3751 2.00000 13 -23.2379 2.00000 14 -23.2312 2.00000 15 -23.1781 2.00000 16 -23.1727 2.00000 17 -20.7456 2.00000 18 -20.7363 2.00000 19 -20.5480 2.00000 20 -20.5323 2.00000 21 -19.9720 2.00000 22 -19.9689 2.00000 23 -19.8877 2.00000 24 -19.8788 2.00000 25 -19.8599 2.00000 26 -19.8568 2.00000 27 -19.8424 2.00000 28 -19.8413 2.00000 29 -19.8246 2.00000 30 -19.8041 2.00000 31 -19.7925 2.00000 32 -19.7513 2.00000 33 -19.7502 2.00000 34 -19.7375 2.00000 35 -19.6610 2.00000 36 -19.6512 2.00000 37 -19.5636 2.00000 38 -19.5486 2.00000 39 -19.2926 2.00000 40 -19.2529 2.00000 41 -19.2283 2.00000 42 -19.2228 2.00000 43 -19.1917 2.00000 44 -19.1702 2.00000 45 -19.1551 2.00000 46 -19.1512 2.00000 47 -19.1431 2.00000 48 -19.1427 2.00000 49 -19.1281 2.00000 50 -19.1140 2.00000 51 -19.0948 2.00000 52 -19.0568 2.00000 53 -19.0286 2.00000 54 -19.0069 2.00000 55 -19.0035 2.00000 56 -18.9802 2.00000 57 -18.9688 2.00000 58 -18.9651 2.00000 59 -18.9488 2.00000 60 -18.9332 2.00000 61 -18.8969 2.00000 62 -18.8842 2.00000 63 -13.4219 2.00000 64 -13.4211 2.00000 65 -13.0333 2.00000 66 -13.0298 2.00000 67 -12.9980 2.00000 68 -12.9961 2.00000 69 -12.9055 2.00000 70 -12.9052 2.00000 71 -11.6126 2.00000 72 -11.6126 2.00000 73 -11.5960 2.00000 74 -11.5934 2.00000 75 -11.5606 2.00000 76 -11.5604 2.00000 77 -11.3874 2.00000 78 -11.3863 2.00000 79 -11.3454 2.00000 80 -11.3442 2.00000 81 -11.3431 2.00000 82 -11.3361 2.00000 83 -11.3318 2.00000 84 -11.3227 2.00000 85 -11.3175 2.00000 86 -11.3151 2.00000 87 -11.2946 2.00000 88 -11.2935 2.00000 89 -11.2890 2.00000 90 -11.2834 2.00000 91 -11.2831 2.00000 92 -11.2730 2.00000 93 -11.2673 2.00000 94 -11.2629 2.00000 95 -9.5742 2.00000 96 -9.3917 2.00000 97 -9.3418 2.00000 98 -9.2388 2.00000 99 -9.1568 2.00000 100 -8.9632 2.00000 101 -8.9422 2.00000 102 -8.8247 2.00000 103 -8.5598 2.00000 104 -8.5370 2.00000 105 -8.5012 2.00000 106 -8.4673 2.00000 107 -7.8907 2.00000 108 -7.8781 2.00000 109 -7.8667 2.00000 110 -7.8143 2.00000 111 -7.7475 2.00000 112 -7.7468 2.00000 113 -7.6887 2.00000 114 -7.6770 2.00000 115 -7.6486 2.00000 116 -7.6303 2.00000 117 -7.6128 2.00000 118 -7.5941 2.00000 119 -7.5644 2.00000 120 -7.5295 2.00000 121 -7.5095 2.00000 122 -7.4741 2.00000 123 -7.4384 2.00000 124 -7.3806 2.00000 125 -7.1737 2.00000 126 -7.0824 2.00000 127 -7.0311 2.00000 128 -7.0172 2.00000 129 -6.8680 2.00000 130 -6.8197 2.00000 131 -6.7175 2.00000 132 -6.6974 2.00000 133 -6.6777 2.00000 134 -6.6592 2.00000 135 -6.6455 2.00000 136 -6.5440 2.00000 137 -6.5116 2.00000 138 -6.4553 2.00000 139 -6.3840 2.00000 140 -6.3615 2.00000 141 -6.3416 2.00000 142 -6.2976 2.00000 143 -6.2512 2.00000 144 -6.2437 2.00000 145 -6.0955 2.00000 146 -6.0733 2.00000 147 -5.9118 2.00000 148 -5.8544 2.00000 149 -5.7232 2.00000 150 -5.7143 2.00000 151 -5.5232 2.00000 152 -5.4536 2.00000 153 -5.4286 2.00000 154 -5.4242 2.00000 155 -5.0930 2.00000 156 -5.0215 2.00000 157 -4.9869 2.00000 158 -4.8252 2.00000 159 -4.7739 2.00000 160 -4.7014 2.00000 161 -4.6605 2.00000 162 -4.5804 2.00000 163 -4.5709 2.00000 164 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0.043077 -0.022209 -0.021772 12.71852 2.73574 4.96220 -0.043077 -0.022209 0.021772 3.40290 2.71399 0.17189 -0.009282 0.004018 0.009441 15.26844 2.71399 9.24127 0.009282 0.004018 -0.009441 25.01102 5.60590 9.22720 0.009282 -0.004018 -0.009441 13.14548 5.60590 0.15782 -0.009282 -0.004018 0.009441 0.63971 0.00000 2.16013 0.036724 0.000000 0.104097 18.03162 0.00000 7.25304 -0.036724 0.000000 -0.104097 9.61528 0.00000 6.79336 0.112458 0.000000 -0.136270 9.05606 0.00000 2.61981 -0.112458 0.000000 0.136270 3.59580 2.90033 6.16462 -0.152159 0.000138 -0.160088 15.07554 2.90033 3.24854 0.152159 0.000138 0.160088 24.81812 5.41956 3.23447 0.152159 -0.000138 0.160088 13.33838 5.41956 6.15055 -0.152159 -0.000138 -0.160088 19.82921 5.94797 1.49498 -0.053671 -0.105260 -0.077407 18.32729 5.94797 7.89004 0.053671 -0.105260 0.077407 8.58471 2.37192 7.90411 0.053671 0.105260 0.077407 10.08663 2.37192 1.50905 -0.053671 0.105260 -0.077407 19.30043 2.29869 6.23998 -0.007488 0.014639 0.078524 18.85607 2.29869 3.14503 0.007488 0.014639 -0.078524 9.11349 6.02120 3.15911 0.007488 -0.014639 -0.078524 9.55785 6.02120 6.25406 -0.007488 -0.014639 0.078524 3.54038 3.10360 3.22515 0.013566 -0.013894 -0.010632 15.13095 3.10360 6.18802 -0.013566 -0.013894 0.010632 24.87353 5.21629 6.17394 -0.013566 0.013894 0.010632 13.28297 5.21629 3.21107 0.013566 0.013894 -0.010632 11.96440 0.00000 7.93326 -0.114363 0.000000 -0.045430 6.70694 0.00000 1.47991 0.114363 0.000000 0.045430 1.62512 0.00000 2.28482 -0.007555 0.000000 -0.020963 17.04622 0.00000 7.12834 0.007555 0.000000 0.020963 0.26545 0.00000 3.06617 0.126819 0.000000 -0.082238 18.40589 0.00000 6.34700 -0.126819 0.000000 0.082238 10.54418 0.00000 7.18745 0.064462 0.000000 0.098080 8.12715 0.00000 2.22571 -0.064462 0.000000 -0.098080 9.00084 0.00000 7.54597 0.009804 0.000000 0.076552 9.67050 0.00000 1.86719 -0.009804 0.000000 -0.076552 4.25801 2.55104 6.82889 0.084852 -0.041351 0.111692 14.41333 2.55104 2.58427 -0.084852 -0.041351 -0.111692 24.15591 5.76885 2.57020 -0.084852 0.041351 -0.111692 14.00059 5.76885 6.81482 0.084852 0.041351 0.111692 3.05492 2.11783 5.90412 0.022730 0.065120 0.017144 15.61642 2.11783 3.50904 -0.022730 0.065120 -0.017144 25.35900 6.20206 3.49497 -0.022730 -0.065120 -0.017144 12.79750 6.20206 5.89005 0.022730 -0.065120 0.017144 20.80716 6.05557 1.38674 0.145108 0.038381 -0.035358 17.34934 6.05557 7.99828 -0.145108 0.038381 0.035358 7.60676 2.26432 8.01235 -0.145108 -0.038381 0.035358 11.06458 2.26432 1.40081 0.145108 -0.038381 -0.035358 19.57186 6.54950 2.22112 0.008639 0.032746 0.134260 18.58464 6.54950 7.16390 -0.008639 0.032746 -0.134260 8.84206 1.77039 7.17797 -0.008639 -0.032746 -0.134260 9.82928 1.77039 2.23519 0.008639 -0.032746 0.134260 20.16711 1.85589 6.12438 0.006040 -0.018097 -0.056217 17.98938 1.85589 3.26064 -0.006040 -0.018097 0.056217 8.24680 6.46400 3.27471 -0.006040 0.018097 0.056217 10.42453 6.46400 6.13845 0.006040 0.018097 -0.056217 18.80946 1.73192 6.87585 0.082783 0.051836 0.010617 19.34704 1.73192 2.50917 -0.082783 0.051836 -0.010617 9.60445 6.58796 2.52324 -0.082783 -0.051836 -0.010617 9.06688 6.58796 6.88992 0.082783 -0.051836 0.010617 3.65786 2.12874 3.14021 0.025109 -0.043755 0.008926 15.01348 2.12874 6.27296 -0.025109 -0.043755 -0.008926 24.75606 6.19115 6.25888 -0.025109 0.043755 -0.008926 13.40044 6.19115 3.12613 0.025109 0.043755 0.008926 22.18972 3.29344 2.70187 -0.016883 0.008585 -0.006890 15.96678 3.29344 6.68315 0.016883 0.008585 0.006890 6.22420 5.02645 6.69722 0.016883 -0.008585 0.006890 12.44714 5.02645 2.71594 -0.016883 -0.008585 -0.006890 12.88695 0.00000 7.57873 0.131971 0.000000 -0.060379 5.78439 0.00000 1.83443 -0.131971 0.000000 0.060379 12.01163 0.00000 8.91234 -0.034154 0.000000 0.047210 6.65971 0.00000 0.50083 0.034154 0.000000 -0.047210 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4149920247 eV energy without entropy= -688.4149920247 energy(sigma->0) = -688.41499202 d Force = 0.4197880E-02[ 0.367E-04, 0.836E-02] d Energy = 0.4386864E-02-0.189E-03 d Force = 0.3235272E+01[ 0.322E+01, 0.325E+01] d Ewald = 0.4545892E+01-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6800599E-02 (-0.1125841E+00) number of electron 560.0000026 magnetization augmentation part 35.1561865 magnetization free energy = -0.676379011678E+03 energy without entropy= -0.676379011678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1809004E-02 (-0.2476976E-02) number of electron 560.0000026 magnetization augmentation part 35.1573203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 1.0247 free energy = -0.676380820682E+03 energy without entropy= -0.676380820682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2741268E-03 (-0.6797231E-04) number of electron 560.0000026 magnetization augmentation part 35.1574839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 1.0530 1.7761 free energy = -0.676380546555E+03 energy without entropy= -0.676380546555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7028290E-04 (-0.3936249E-04) number of electron 560.0000026 magnetization augmentation part 35.1571965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 2.2415 1.0066 1.0066 free energy = -0.676380476272E+03 energy without entropy= -0.676380476272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1298948E-05 (-0.6885029E-05) number of electron 560.0000026 magnetization augmentation part 35.1571965 magnetization free energy = -0.676380474973E+03 energy without entropy= -0.676380474973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3651 2 -35.3651 3 -35.0785 4 -35.0785 5 -35.0616 6 -35.0616 7 -35.0616 8 -35.0616 9 -39.3317 10 -39.5780 11 -39.0592 12 -39.0592 13 -38.9228 14 -38.9228 15 -38.9228 16 -38.9228 17 -95.0187 18 -95.0187 19 -95.0187 20 -95.0187 21 -94.8379 22 -94.8379 23 -94.8379 24 -94.8379 25 -93.8133 26 -93.8133 27 -93.4697 28 -93.4697 29 -93.3008 30 -93.3008 31 -93.3008 32 -93.3008 33 -74.3791 34 -74.3791 35 -74.3791 36 -74.3791 37 -74.4779 38 -74.4779 39 -74.4779 40 -74.4779 41 -74.5305 42 -74.5305 43 -74.5305 44 -74.5305 45 -74.6298 46 -74.6297 47 -74.6298 48 -74.6297 49 -74.5149 50 -74.5149 51 -74.5149 52 -74.5149 53 -74.5094 54 -74.5094 55 -74.5094 56 -74.5094 57 -74.5857 58 -74.5857 59 -74.5857 60 -74.5857 61 -74.1572 62 -74.1572 63 -74.1572 64 -74.1572 65 -76.0425 66 -76.0425 67 -75.6894 68 -75.6894 69 -75.2472 70 -75.2472 71 -75.2472 72 -75.2472 73 -74.8404 74 -74.8404 75 -74.8404 76 -74.8404 77 -75.1012 78 -75.1012 79 -75.1012 80 -75.1012 81 -75.1165 82 -75.1165 83 -75.1165 84 -75.1165 85 -75.2666 86 -75.2666 87 -39.1751 88 -39.1751 89 -39.8737 90 -39.8737 91 -38.4819 92 -38.4819 93 -39.8612 94 -39.8612 95 -38.3858 96 -38.3858 97 -38.3858 98 -38.3858 99 -38.9058 100 -38.9058 101 -38.9058 102 -38.9058 103 -38.1917 104 -38.1918 105 -38.1917 106 -38.1918 107 -38.7557 108 -38.7557 109 -38.7557 110 -38.7557 111 -38.7850 112 -38.7850 113 -38.7850 114 -38.7850 115 -38.8345 116 -38.8346 117 -38.8345 118 -38.8346 119 -38.6997 120 -38.6997 121 -38.6997 122 -38.6997 123 -38.3615 124 -38.3615 125 -38.3615 126 -38.3615 127 -38.7766 128 -38.7766 129 -38.9135 130 -38.9135 E-fermi : -0.3167 XC(G=0): -8.5274 alpha+bet : -7.6986 Fermi energy: -0.3167044965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0871 2.00000 2 -28.0871 2.00000 3 -27.8153 2.00000 4 -27.8150 2.00000 5 -27.7929 2.00000 6 -27.7926 2.00000 7 -27.7857 2.00000 8 -27.7857 2.00000 9 -23.4399 2.00000 10 -23.4300 2.00000 11 -23.3730 2.00000 12 -23.3700 2.00000 13 -23.2363 2.00000 14 -23.2295 2.00000 15 -23.1760 2.00000 16 -23.1705 2.00000 17 -20.7487 2.00000 18 -20.7395 2.00000 19 -20.5392 2.00000 20 -20.5236 2.00000 21 -19.9689 2.00000 22 -19.9658 2.00000 23 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-11.5925 2.00000 74 -11.5899 2.00000 75 -11.5575 2.00000 76 -11.5573 2.00000 77 -11.3866 2.00000 78 -11.3855 2.00000 79 -11.3455 2.00000 80 -11.3440 2.00000 81 -11.3427 2.00000 82 -11.3362 2.00000 83 -11.3316 2.00000 84 -11.3221 2.00000 85 -11.3172 2.00000 86 -11.3146 2.00000 87 -11.2942 2.00000 88 -11.2932 2.00000 89 -11.2885 2.00000 90 -11.2829 2.00000 91 -11.2826 2.00000 92 -11.2726 2.00000 93 -11.2667 2.00000 94 -11.2624 2.00000 95 -9.5776 2.00000 96 -9.3944 2.00000 97 -9.3452 2.00000 98 -9.2442 2.00000 99 -9.1598 2.00000 100 -8.9682 2.00000 101 -8.9460 2.00000 102 -8.8279 2.00000 103 -8.5604 2.00000 104 -8.5377 2.00000 105 -8.4953 2.00000 106 -8.4617 2.00000 107 -7.8982 2.00000 108 -7.8781 2.00000 109 -7.8669 2.00000 110 -7.8222 2.00000 111 -7.7508 2.00000 112 -7.7485 2.00000 113 -7.6928 2.00000 114 -7.6768 2.00000 115 -7.6453 2.00000 116 -7.6321 2.00000 117 -7.6184 2.00000 118 -7.6010 2.00000 119 -7.5732 2.00000 120 -7.5302 2.00000 121 -7.5095 2.00000 122 -7.4692 2.00000 123 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-2.1393 2.00000 224 -1.9647 2.00000 225 -1.9185 2.00000 226 -1.9185 2.00000 227 -1.9165 2.00000 228 -1.8662 2.00000 229 -1.7950 2.00000 230 -1.7100 2.00000 231 -1.7077 2.00000 232 -1.6946 2.00000 233 -1.6881 2.00000 234 -1.6420 2.00000 235 -1.6149 2.00000 236 -1.6109 2.00000 237 -1.5601 2.00000 238 -1.5446 2.00000 239 -1.4319 2.00000 240 -1.4182 2.00000 241 -1.4005 2.00000 242 -1.3760 2.00000 243 -1.3360 2.00000 244 -1.3050 2.00000 245 -1.2908 2.00000 246 -1.2474 2.00000 247 -1.1938 2.00000 248 -1.1783 2.00000 249 -1.1668 2.00000 250 -1.1664 2.00000 251 -1.1403 2.00000 252 -1.1159 2.00000 253 -1.1152 2.00000 254 -1.0956 2.00000 255 -1.0581 2.00000 256 -1.0503 2.00000 257 -1.0166 2.00000 258 -0.9996 2.00000 259 -0.9938 2.00000 260 -0.9927 2.00000 261 -0.9916 2.00000 262 -0.9769 2.00000 263 -0.9540 2.00000 264 -0.9241 2.00000 265 -0.8851 2.00000 266 -0.8732 2.00000 267 -0.8661 2.00000 268 -0.8589 2.00000 269 -0.8473 2.00000 270 -0.8304 2.00000 271 -0.8112 2.00000 272 -0.8017 2.00000 273 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3.49155 0.007395 -0.014216 -0.003463 12.79525 6.19931 5.88819 -0.007395 -0.014216 0.003463 20.80733 6.05438 1.38212 0.107451 0.037271 -0.021060 17.34602 6.05438 7.99762 -0.107451 0.037271 0.021060 7.60378 2.26365 8.01356 -0.107451 -0.037271 0.021060 11.06510 2.26365 1.39806 0.107451 -0.037271 -0.021060 19.57314 6.54716 2.22309 0.026831 0.014835 0.104186 18.58021 6.54716 7.15664 -0.026831 0.014835 -0.104186 8.83797 1.77087 7.17258 -0.026831 -0.014835 -0.104186 9.83090 1.77087 2.23903 0.026831 -0.014835 0.104186 20.16389 1.85615 6.12031 0.023478 -0.024255 -0.060584 17.98946 1.85615 3.25943 -0.023478 -0.024255 0.060584 8.24723 6.46187 3.27537 -0.023478 0.024255 0.060584 10.42165 6.46187 6.13625 0.023478 0.024255 -0.060584 18.81128 1.73032 6.87826 0.058438 0.027324 0.033488 19.34207 1.73032 2.50148 -0.058438 0.027324 -0.033488 9.59983 6.58771 2.51742 -0.058438 -0.027324 -0.033488 9.06904 6.58771 6.89420 0.058438 -0.027324 0.033488 3.65838 2.12714 3.14131 0.018118 -0.029420 0.005133 15.01050 2.12714 6.27031 -0.018118 -0.029420 -0.005133 24.75274 6.19089 6.25437 -0.018118 0.029420 -0.005133 13.40062 6.19089 3.12537 0.018118 0.029420 0.005133 22.18801 3.29155 2.69794 -0.014498 0.003586 -0.009543 15.96534 3.29155 6.68180 0.014498 0.003586 0.009543 6.22310 5.02648 6.69774 0.014498 -0.003586 0.009543 12.44577 5.02648 2.71388 -0.014498 -0.003586 -0.009543 12.88626 0.00000 7.57745 0.113306 0.000000 -0.046042 5.78261 0.00000 1.83417 -0.113306 0.000000 0.046042 12.00937 0.00000 8.91170 -0.026993 0.000000 0.041870 6.65950 0.00000 0.49992 0.026993 0.000000 -0.041870 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4261361810 eV energy without entropy= -688.4261361810 energy(sigma->0) = -688.42613618 d Force = 0.1092252E-01[ 0.921E-02, 0.126E-01] d Energy = 0.1114416E-01-0.222E-03 d Force = 0.5981420E+00[ 0.604E+00, 0.592E+00] d Ewald = 0.7024954E+00-0.104E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011144 1 .order -0.011131 -0.012857 -0.009404 (g-gl).g = 0.647E-01 g.g = 0.624E-01 gl.gl = 0.482E-01 g(Force) = 0.613E-01 g(Stress)= 0.105E-02 ortho = 0.116E-03 gamma = 1.34201 trial = 0.20570 opt step = 0.76591 (harmonic = 0.76591) maximal distance =0.01951587 next E = -688.438929 (d E = -0.02394) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6095701E-02 (-0.8331203E+00) number of electron 560.0000022 magnetization augmentation part 35.1488404 magnetization free energy = -0.676374380571E+03 energy without entropy= -0.676374380571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1327695E-01 (-0.1819537E-01) number of electron 560.0000022 magnetization augmentation part 35.1524616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 1.0209 free energy = -0.676387657523E+03 energy without entropy= -0.676387657523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2028181E-02 (-0.4884155E-03) number of electron 560.0000022 magnetization augmentation part 35.1521392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 1.0562 1.7800 free energy = -0.676385629342E+03 energy without entropy= -0.676385629342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5336964E-03 (-0.2890496E-03) number of electron 560.0000022 magnetization augmentation part 35.1512643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 2.2537 1.0079 1.0079 free energy = -0.676385095646E+03 energy without entropy= -0.676385095646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1237624E-04 (-0.5045962E-04) number of electron 560.0000022 magnetization augmentation part 35.1512409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.4162 1.1100 1.1100 0.8080 free energy = -0.676385083270E+03 energy without entropy= -0.676385083270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4169444E-05 (-0.9750281E-05) number of electron 560.0000022 magnetization augmentation part 35.1512409 magnetization free energy = -0.676385087439E+03 energy without entropy= -0.676385087439E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3550 2 -35.3550 3 -35.0792 4 -35.0792 5 -35.0600 6 -35.0600 7 -35.0600 8 -35.0600 9 -39.3136 10 -39.5847 11 -39.0489 12 -39.0489 13 -38.9189 14 -38.9189 15 -38.9189 16 -38.9189 17 -95.0225 18 -95.0225 19 -95.0225 20 -95.0225 21 -94.8484 22 -94.8484 23 -94.8484 24 -94.8484 25 -93.8133 26 -93.8133 27 -93.4661 28 -93.4661 29 -93.3040 30 -93.3040 31 -93.3040 32 -93.3040 33 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2.00000 234 -1.6414 2.00000 235 -1.6182 2.00000 236 -1.6132 2.00000 237 -1.5529 2.00000 238 -1.5414 2.00000 239 -1.4317 2.00000 240 -1.4181 2.00000 241 -1.3968 2.00000 242 -1.3728 2.00000 243 -1.3319 2.00000 244 -1.3049 2.00000 245 -1.2916 2.00000 246 -1.2453 2.00000 247 -1.1946 2.00000 248 -1.1796 2.00000 249 -1.1713 2.00000 250 -1.1649 2.00000 251 -1.1388 2.00000 252 -1.1166 2.00000 253 -1.1130 2.00000 254 -1.0961 2.00000 255 -1.0672 2.00000 256 -1.0510 2.00000 257 -1.0234 2.00000 258 -1.0062 2.00000 259 -1.0053 2.00000 260 -0.9947 2.00000 261 -0.9931 2.00000 262 -0.9797 2.00000 263 -0.9607 2.00000 264 -0.9348 2.00000 265 -0.8844 2.00000 266 -0.8766 2.00000 267 -0.8710 2.00000 268 -0.8683 2.00000 269 -0.8545 2.00000 270 -0.8346 2.00000 271 -0.8152 2.00000 272 -0.8089 2.00000 273 -0.8054 2.00000 274 -0.7905 2.00000 275 -0.6923 2.00000 276 -0.6751 2.00000 277 -0.6747 2.00000 278 -0.6662 2.00000 279 -0.6048 2.00000 280 -0.5843 2.00000 281 4.3462 0.00000 282 5.2626 0.00000 283 5.6176 0.00000 284 5.9954 0.00000 285 6.0787 0.00000 286 6.2579 0.00000 287 6.3286 0.00000 288 6.4108 0.00000 289 6.4461 0.00000 290 6.4887 0.00000 291 6.8361 0.00000 292 6.8671 0.00000 293 6.8822 0.00000 294 7.0221 0.00000 295 7.0900 0.00000 296 7.1309 0.00000 297 7.2371 0.00000 298 7.2419 0.00000 299 7.3654 0.00000 300 7.3965 0.00000 301 7.4740 0.00000 302 7.5050 0.00000 303 7.5439 0.00000 304 7.5912 0.00000 305 7.6316 0.00000 306 7.6604 0.00000 307 7.7329 0.00000 308 7.7549 0.00000 309 7.7551 0.00000 310 7.7764 0.00000 311 7.8413 0.00000 312 7.8965 0.00000 313 7.9126 0.00000 314 7.9208 0.00000 315 7.9887 0.00000 316 7.9976 0.00000 317 8.0339 0.00000 318 8.0466 0.00000 319 8.0736 0.00000 320 8.0875 0.00000 321 8.1024 0.00000 322 8.1107 0.00000 323 8.2140 0.00000 324 8.2153 0.00000 325 8.2539 0.00000 326 8.2609 0.00000 327 8.3204 0.00000 328 8.3214 0.00000 329 8.3293 0.00000 330 8.4633 0.00000 331 8.5009 0.00000 332 8.5319 0.00000 333 8.5337 0.00000 334 8.5558 0.00000 335 8.5741 0.00000 336 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15.96142 3.28641 6.67813 0.007642 -0.009946 0.016433 6.22012 5.02655 6.69916 0.007642 0.009946 0.016433 12.44205 5.02655 2.70825 -0.007642 0.009946 -0.016433 12.88438 0.00000 7.57394 0.063438 0.000000 -0.007674 5.77778 0.00000 1.83347 -0.063438 0.000000 0.007674 12.00324 0.00000 8.90996 -0.007351 0.000000 0.026900 6.65893 0.00000 0.49745 0.007351 0.000000 -0.026900 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4386700348 eV energy without entropy= -688.4386700348 energy(sigma->0) = -688.43867003 d Force = 0.1223330E-01[-0.613E-03, 0.251E-01] d Energy = 0.1253385E-01-0.301E-03 d Force = 0.1681666E+01[ 0.173E+01, 0.164E+01] d Ewald = 0.1972655E+01-0.291E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7136664E-02 (-0.1550663E+00) number of electron 560.0000020 magnetization augmentation part 35.1505637 magnetization free energy = -0.676392219934E+03 energy without entropy= -0.676392219934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2767933E-02 (-0.3414440E-02) number of electron 560.0000020 magnetization augmentation part 35.1486866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 1.0318 free energy = -0.676394987867E+03 energy without entropy= -0.676394987867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3496886E-03 (-0.8277639E-04) number of electron 560.0000020 magnetization augmentation part 35.1515695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 1.0399 2.0584 free energy = -0.676394638179E+03 energy without entropy= -0.676394638179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9246675E-04 (-0.5130108E-04) number of electron 560.0000020 magnetization augmentation part 35.1526070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 2.3328 1.0013 1.0013 free energy = -0.676394545712E+03 energy without entropy= -0.676394545712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2658562E-06 (-0.9810613E-05) number of electron 560.0000020 magnetization augmentation part 35.1526070 magnetization free energy = -0.676394545978E+03 energy without entropy= -0.676394545978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3557 2 -35.3557 3 -35.0850 4 -35.0850 5 -35.0606 6 -35.0606 7 -35.0606 8 -35.0606 9 -39.3033 10 -39.5882 11 -39.0500 12 -39.0500 13 -38.9115 14 -38.9115 15 -38.9115 16 -38.9115 17 -95.0135 18 -95.0135 19 -95.0135 20 -95.0135 21 -94.8466 22 -94.8466 23 -94.8466 24 -94.8466 25 -93.8201 26 -93.8201 27 -93.4759 28 -93.4759 29 -93.3079 30 -93.3079 31 -93.3079 32 -93.3079 33 -74.4039 34 -74.4039 35 -74.4039 36 -74.4039 37 -74.4844 38 -74.4844 39 -74.4844 40 -74.4844 41 -74.5409 42 -74.5409 43 -74.5409 44 -74.5409 45 -74.6266 46 -74.6266 47 -74.6266 48 -74.6266 49 -74.5376 50 -74.5376 51 -74.5376 52 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-.179E-09 -.202E-09 0.223E-09 0.168E-12 -.173E-13 -.554E-12 0.267E-13 -.622E-14 0.711E-14 0.151E-12 -.295E-11 0.276E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21776 0.00000 3.96753 0.007324 -0.000000 -0.005651 5.44213 0.00000 5.43902 -0.007324 -0.000000 0.005651 3.00570 0.00000 8.83382 0.007213 -0.000000 -0.000833 15.65420 0.00000 0.57273 -0.007213 -0.000000 0.000833 22.54889 5.09745 7.96019 0.028453 0.012670 -0.025763 15.59308 5.09745 1.40067 -0.028453 0.012670 0.025763 5.85204 3.21315 1.42351 -0.028453 -0.012670 0.025763 12.80785 3.21315 7.98303 0.028453 -0.012670 -0.025763 9.32995 0.00000 4.70327 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45943 4.15530 4.71469 0.000000 -0.000000 0.000000 14.20046 4.15530 4.69185 0.000000 -0.000000 0.000000 19.26551 4.14185 2.30308 0.013673 0.013079 -0.016436 18.87645 4.14185 7.05778 -0.013673 0.013079 0.016436 9.13542 4.16875 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8.82187 1.77299 7.15212 -0.091988 0.058880 0.018423 9.83802 1.77299 2.25443 0.091988 0.058880 -0.018423 20.15250 1.85673 6.10476 0.051835 -0.026843 -0.070107 17.98946 1.85673 3.25610 -0.051835 -0.026843 0.070107 8.24843 6.45387 3.27894 -0.051835 0.026843 0.070107 10.41147 6.45387 6.12760 0.051835 0.026843 -0.070107 18.81867 1.72371 6.88923 0.008025 -0.022600 0.071138 19.32330 1.72371 2.47163 -0.008025 -0.022600 -0.071138 9.58226 6.58690 2.49447 -0.008025 0.022600 -0.071138 9.07763 6.58690 6.91207 0.008025 0.022600 0.071138 3.66050 2.12100 3.14571 -0.005477 0.005571 -0.009738 14.99939 2.12100 6.26083 0.005477 0.005571 0.009738 24.74043 6.18961 6.23799 0.005477 -0.005571 0.009738 13.40154 6.18961 3.12287 -0.005477 -0.005571 -0.009738 22.18170 3.28409 2.68338 0.016342 -0.018160 -0.003285 15.96026 3.28409 6.67748 -0.016342 -0.018160 0.003285 6.21923 5.02652 6.70032 -0.016342 0.018160 0.003285 12.44067 5.02652 2.70622 0.016342 0.018160 -0.003285 12.88459 0.00000 7.57306 0.014734 -0.000000 0.012538 5.77530 0.00000 1.83348 -0.014734 -0.000000 -0.012538 12.00104 0.00000 8.91016 -0.005546 -0.000000 -0.013532 6.65886 0.00000 0.49639 0.005546 -0.000000 0.013532 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4501796071 eV energy without entropy= -688.4501796071 energy(sigma->0) = -688.45017961 d Force = 0.1139878E-01[ 0.905E-02, 0.138E-01] d Energy = 0.1150957E-01-0.111E-03 d Force =-0.6463950E+01[-0.647E+01,-0.646E+01] d Ewald =-0.6412774E+01-0.512E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011510 1 .order -0.011510 -0.013837 -0.009183 (g-gl).g = 0.739E-01 g.g = 0.718E-01 gl.gl = 0.624E-01 g(Force) = 0.716E-01 g(Stress)= 0.282E-03 ortho =-0.967E-03 gamma = 1.18594 trial = 0.19570 opt step = 0.58194 (harmonic = 0.58194) maximal distance =0.01843487 next E = -688.459242 (d E = -0.02057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4357421E-02 (-0.6026739E+00) number of electron 560.0000014 magnetization augmentation part 35.1501487 magnetization free energy = -0.676390188291E+03 energy without entropy= -0.676390188291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1065898E-01 (-0.1322085E-01) number of electron 560.0000014 magnetization augmentation part 35.1466313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0323 1.0323 free energy = -0.676400847266E+03 energy without entropy= -0.676400847266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1378604E-02 (-0.3192036E-03) number of electron 560.0000014 magnetization augmentation part 35.1519013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 1.0377 2.0671 free energy = -0.676399468662E+03 energy without entropy= -0.676399468662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3736930E-03 (-0.2051341E-03) number of electron 560.0000014 magnetization augmentation part 35.1538439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 2.3272 0.9998 0.9998 free energy = -0.676399094969E+03 energy without entropy= -0.676399094969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1161716E-05 (-0.3922413E-04) number of electron 560.0000014 magnetization augmentation part 35.1520384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 2.4790 0.8536 1.1063 1.1063 free energy = -0.676399093807E+03 energy without entropy= -0.676399093807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7509458E-05 (-0.7464899E-05) number of electron 560.0000014 magnetization augmentation part 35.1520384 magnetization free energy = -0.676399086297E+03 energy without entropy= -0.676399086297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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0.003 -0.001 0.000 0.001 0.000 -0.012 0.005 0.000 0.011 -0.001 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2912840 Edisp (eV): -12.05977 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1128.60514 1128.60514 1128.60514 Ewald -5034.66091 -7761.18218 -7845.34327 0.00000 -0.00000 322.97955 Hartree 5961.69060 4134.74723 4226.92467 0.00001 -0.00001 281.77521 E(xc) -2507.05816 -2512.51356 -2512.38156 0.00007 0.00000 0.58101 Local -9116.24828 -4775.39093 -4770.20524 0.00060 -0.00000 -618.80558 n-local -684.64590 -690.20200 -694.28093 0.00226 -0.00279 -0.83897 augment 153.82568 166.77523 164.73500 -0.00000 0.00027 1.70393 Kinetic 10112.66313 10321.82423 10315.92813 0.06626 0.00274 12.29871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.03205 -13.26602 -14.01675 -0.00000 0.00000 0.24467 ------------------------------------------------------------------------------------- Total 1.13925 -0.60285 -0.03481 0.00000 0.00000 -0.06146 in kB 1.19302 -0.63130 -0.03646 0.00000 0.00000 -0.06436 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1529.97 direct lattice vectors reciprocal lattice vectors 19.481005116 0.000000000 -0.052845307 0.051344212 -0.060197724 0.004482015 9.740502558 8.305961835 -0.026422653 0.000000000 0.120395448 0.000000000 -0.825593964 0.000000000 9.457681485 0.000286889 0.000000000 0.105759203 length of vectors 19.481076791 12.801058168 9.493647585 0.079246972 0.120395448 0.105759592 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.49429 0.001982 -0.000000 0.093707 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4588560383 eV energy without entropy= -688.4588560383 energy(sigma->0) = -688.45885604 d Force = 0.8397591E-02[-0.106E-02, 0.179E-01] d Energy = 0.8676431E-02-0.279E-03 d Force =-0.1276936E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1265941E+02-0.110E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5933521E-02 (-0.1546380E+00) number of electron 560.0000011 magnetization augmentation part 35.1638102 magnetization free energy = -0.676405027328E+03 energy without entropy= -0.676405027328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2682186E-02 (-0.3541881E-02) number of electron 560.0000011 magnetization augmentation part 35.1597881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 1.0211 free energy = -0.676407709514E+03 energy without entropy= -0.676407709514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3117473E-03 (-0.8552421E-04) number of electron 560.0000011 magnetization augmentation part 35.1621315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 1.0453 2.0099 free energy = -0.676407397767E+03 energy without entropy= -0.676407397767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7977341E-04 (-0.5548826E-04) number of electron 560.0000011 magnetization augmentation part 35.1639557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.3636 0.9691 0.9691 free energy = -0.676407317993E+03 energy without entropy= -0.676407317993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1904154E-05 (-0.8735688E-05) number of electron 560.0000011 magnetization augmentation part 35.1639557 magnetization free energy = -0.676407316089E+03 energy without entropy= -0.676407316089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.002417 3.00196 0.00000 8.83747 0.000591 0.000000 -0.001186 15.65346 0.00000 0.56642 -0.000591 -0.000000 0.001186 22.54756 5.09503 7.95282 0.018774 0.011120 -0.019780 15.59062 5.09503 1.39477 -0.018774 0.011120 0.019780 5.84924 3.20826 1.42292 -0.018774 -0.011120 0.019780 12.80618 3.20826 7.98097 0.018774 -0.011120 -0.019780 9.32771 0.00000 4.70195 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45702 4.15165 4.71602 -0.000000 0.000000 -0.000000 14.19840 4.15165 4.68787 -0.000000 0.000000 -0.000000 19.26625 4.13453 2.29608 0.011106 0.079472 -0.020066 18.87193 4.13453 7.05151 -0.011106 0.079472 0.020066 9.13055 4.16876 7.07966 -0.011106 -0.079472 0.020066 9.52487 4.16876 2.32423 0.011106 -0.079472 -0.020066 20.95738 5.54624 4.82882 0.020625 -0.016840 0.046771 17.18080 5.54624 4.51877 -0.020625 -0.016840 -0.046771 7.43942 2.75705 4.54692 -0.020625 0.016840 -0.046771 11.21600 2.75705 4.85697 0.020625 0.016840 0.046771 16.73077 2.74683 9.25697 -0.017700 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-0.009081 0.021962 0.054643 20.40137 5.26916 6.17814 -0.066400 -0.052452 -0.012590 17.73681 5.26916 3.16945 0.066400 -0.052452 0.012590 7.99543 3.03413 3.19761 0.066400 0.052452 0.012590 10.65999 3.03413 6.20629 -0.066400 0.052452 -0.012590 20.53437 6.90364 4.37124 -0.065679 -0.025394 -0.002508 17.60381 6.90364 4.97635 0.065679 -0.025394 0.002508 7.86243 1.39966 5.00450 0.065679 0.025394 0.002508 10.79299 1.39966 4.39939 -0.065679 0.025394 -0.002508 20.07190 1.40914 9.10172 -0.023568 0.052387 0.000933 18.06628 1.40914 0.24587 0.023568 0.052387 -0.000933 8.32490 6.89416 0.27402 0.023568 -0.052387 -0.000933 10.33052 6.89416 9.12987 -0.023568 -0.052387 0.000933 20.88076 3.04471 1.46315 -0.026533 0.006278 0.033370 17.25742 3.04471 7.88444 0.026533 0.006278 -0.033370 7.51604 5.25858 7.91259 0.026533 -0.006278 -0.033370 11.13938 5.25858 1.49130 -0.026533 -0.006278 0.033370 22.44582 5.57964 4.93201 0.133068 -0.043056 -0.013685 15.69236 5.57964 4.41558 -0.133068 -0.043056 0.013685 5.95098 2.72365 4.44373 -0.133068 0.043056 0.013685 12.70444 2.72365 4.96016 0.133068 0.043056 -0.013685 3.39509 2.70779 0.16745 0.074812 0.016233 -0.011158 15.26033 2.70779 9.23644 -0.074812 0.016233 0.011158 25.00171 5.59550 9.20829 -0.074812 -0.016233 0.011158 13.13647 5.59550 0.13930 0.074812 -0.016233 -0.011158 0.64773 0.00000 2.17765 0.023854 0.000000 -0.001582 18.00769 0.00000 7.22624 -0.023854 -0.000000 0.001582 9.62010 0.00000 6.78542 0.114944 -0.000000 0.036148 9.03532 0.00000 2.61847 -0.114944 0.000000 -0.036148 3.58265 2.89983 6.16419 -0.007573 -0.064376 -0.001654 15.07277 2.89983 3.23971 0.007573 -0.064376 0.001654 24.81415 5.40347 3.21156 0.007573 0.064376 0.001654 13.32403 5.40347 6.13603 -0.007573 0.064376 -0.001654 19.83128 5.93718 1.49207 0.029154 0.007931 -0.014109 18.30690 5.93718 7.85552 -0.029154 0.007931 0.014109 8.56552 2.36612 7.88367 -0.029154 -0.007931 0.014109 10.08990 2.36612 1.52022 0.029154 -0.007931 -0.014109 19.28550 2.29344 6.25038 0.035880 -0.086888 -0.002505 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0.048854 0.017900 0.002390 19.30990 1.71730 2.44544 -0.048854 0.017900 -0.002390 9.56852 6.58600 2.47359 -0.048854 -0.017900 -0.002390 9.08690 6.58600 6.93031 0.048854 -0.017900 0.002390 3.66277 2.11570 3.14950 -0.016927 -0.000683 -0.021706 14.99265 2.11570 6.25439 0.016927 -0.000683 0.021706 24.73402 6.18760 6.22624 0.016927 0.000683 0.021706 13.40415 6.18760 3.12135 -0.016927 0.000683 -0.021706 22.18028 3.27672 2.67242 0.046397 -0.029322 0.011279 15.95790 3.27672 6.67517 -0.046397 -0.029322 -0.011279 6.21652 5.02657 6.70332 -0.046397 0.029322 -0.011279 12.43890 5.02657 2.70057 0.046397 0.029322 0.011279 12.88555 0.00000 7.57108 -0.045677 0.000000 0.043814 5.76987 0.00000 1.83281 0.045677 0.000000 -0.043814 11.99598 0.00000 8.90938 0.007322 0.000000 -0.062203 6.65944 0.00000 0.49451 -0.007322 -0.000000 0.062203 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4693687813 eV energy without entropy= -688.4693687813 energy(sigma->0) = -688.46936878 d Force = 0.1019171E-01[ 0.784E-02, 0.125E-01] d Energy = 0.1051274E-01-0.321E-03 d Force =-0.1014491E+02[-0.101E+02,-0.101E+02] d Ewald =-0.1017912E+02 0.342E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010513 1 .order -0.010509 -0.012851 -0.008167 (g-gl).g = 0.473E-01 g.g = 0.484E-01 gl.gl = 0.718E-01 g(Force) = 0.477E-01 g(Stress)= 0.620E-03 ortho =-0.195E-02 gamma = 0.65869 trial = 0.27295 opt step = 0.74882 (harmonic = 0.74882) maximal distance =0.01762712 next E = -688.476484 (d E = -0.01763) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3907670E-02 (-0.4693496E+00) number of electron 560.0000006 magnetization augmentation part 35.1842384 magnetization free energy = -0.676403410324E+03 energy without entropy= -0.676403410324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8128593E-02 (-0.1070690E-01) number of electron 560.0000006 magnetization augmentation part 35.1773524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.676411538917E+03 energy without entropy= -0.676411538917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9570506E-03 (-0.2558993E-03) number of electron 560.0000006 magnetization augmentation part 35.1812857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 1.0440 2.0221 free energy = -0.676410581866E+03 energy without entropy= -0.676410581866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2273984E-03 (-0.1678927E-03) number of electron 560.0000006 magnetization augmentation part 35.1843328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 2.3702 0.9747 0.9747 free energy = -0.676410354468E+03 energy without entropy= -0.676410354468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1824039E-05 (-0.2591056E-04) number of electron 560.0000006 magnetization augmentation part 35.1829771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.5047 0.8584 1.1377 1.1377 free energy = -0.676410352644E+03 energy without entropy= -0.676410352644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1119122E-05 (-0.7188384E-05) number of electron 560.0000006 magnetization augmentation part 35.1829771 magnetization free energy = -0.676410351525E+03 energy without entropy= -0.676410351525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3664 2 -35.3664 3 -35.0999 4 -35.0999 5 -35.0621 6 -35.0621 7 -35.0621 8 -35.0621 9 -39.2666 10 -39.6050 11 -39.0598 12 -39.0598 13 -38.9039 14 -38.9039 15 -38.9039 16 -38.9039 17 -94.9862 18 -94.9862 19 -94.9862 20 -94.9862 21 -94.8359 22 -94.8359 23 -94.8359 24 -94.8359 25 -93.8471 26 -93.8471 27 -93.5125 28 -93.5125 29 -93.3011 30 -93.3011 31 -93.3011 32 -93.3011 33 -74.3975 34 -74.3975 35 -74.3975 36 -74.3975 37 -74.4665 38 -74.4665 39 -74.4665 40 -74.4665 41 -74.5005 42 -74.5005 43 -74.5005 44 -74.5005 45 -74.6112 46 -74.6112 47 -74.6112 48 -74.6112 49 -74.5280 50 -74.5280 51 -74.5280 52 -74.5280 53 -74.5246 54 -74.5246 55 -74.5246 56 -74.5246 57 -74.5527 58 -74.5527 59 -74.5527 60 -74.5527 61 -74.1295 62 -74.1295 63 -74.1295 64 -74.1295 65 -76.0229 66 -76.0229 67 -75.5496 68 -75.5496 69 -75.2538 70 -75.2538 71 -75.2538 72 -75.2538 73 -74.7986 74 -74.7986 75 -74.7986 76 -74.7986 77 -75.1675 78 -75.1675 79 -75.1675 80 -75.1675 81 -75.1042 82 -75.1042 83 -75.1042 84 -75.1042 85 -75.2864 86 -75.2864 87 -39.1459 88 -39.1459 89 -39.8352 90 -39.8352 91 -38.2986 92 -38.2986 93 -39.7243 94 -39.7243 95 -38.3687 96 -38.3687 97 -38.3687 98 -38.3687 99 -38.8824 100 -38.8825 101 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6.18607 6.21981 0.021060 -0.000308 0.027318 13.40719 6.18607 3.12011 -0.021060 -0.000308 -0.027318 22.18348 3.27188 2.66651 0.020054 -0.021457 -0.006939 15.95777 3.27188 6.67340 -0.020054 -0.021457 0.006939 6.21486 5.02677 6.70457 -0.020054 0.021457 0.006939 12.44057 5.02677 2.69768 0.020054 0.021457 -0.006939 12.88653 0.00000 7.57068 0.016358 0.000000 0.029368 5.76890 0.00000 1.83157 -0.016358 0.000000 -0.029368 11.99473 0.00000 8.90736 0.023564 0.000000 -0.008493 6.66070 0.00000 0.49489 -0.023564 0.000000 0.008493 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4764273248 eV energy without entropy= -688.4764273248 energy(sigma->0) = -688.47642732 d Force = 0.6531238E-02[-0.607E-03, 0.137E-01] d Energy = 0.7058543E-02-0.527E-03 d Force =-0.1768530E+02[-0.177E+02,-0.177E+02] d Ewald =-0.1773377E+02 0.485E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1164148E-01 (-0.1382070E+00) number of electron 560.0000005 magnetization augmentation part 35.1962899 magnetization free energy = -0.676421994128E+03 energy without entropy= -0.676421994128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1641289E-02 (-0.3116197E-02) number of electron 560.0000005 magnetization augmentation part 35.1830802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 1.0716 free energy = -0.676423635417E+03 energy without entropy= -0.676423635417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3049010E-03 (-0.9703390E-04) number of electron 560.0000005 magnetization augmentation part 35.1795711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 1.0446 1.8585 free energy = -0.676423330516E+03 energy without entropy= -0.676423330516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6968843E-04 (-0.4318145E-04) number of electron 560.0000005 magnetization augmentation part 35.1817040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.2556 1.0066 1.0066 free energy = -0.676423260827E+03 energy without entropy= -0.676423260827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2867993E-05 (-0.6343159E-05) number of electron 560.0000005 magnetization augmentation part 35.1817040 magnetization free energy = -0.676423257959E+03 energy without entropy= -0.676423257959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3719 2 -35.3719 3 -35.1059 4 -35.1059 5 -35.0674 6 -35.0674 7 -35.0674 8 -35.0674 9 -39.2693 10 -39.6141 11 -39.0642 12 -39.0642 13 -38.9052 14 -38.9052 15 -38.9052 16 -38.9052 17 -94.9918 18 -94.9918 19 -94.9918 20 -94.9918 21 -94.8390 22 -94.8390 23 -94.8390 24 -94.8390 25 -93.8513 26 -93.8513 27 -93.5118 28 -93.5118 29 -93.3021 30 -93.3021 31 -93.3021 32 -93.3021 33 -74.3964 34 -74.3964 35 -74.3964 36 -74.3964 37 -74.4617 38 -74.4617 39 -74.4617 40 -74.4617 41 -74.5075 42 -74.5075 43 -74.5075 44 -74.5075 45 -74.6182 46 -74.6182 47 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1.79930 1.28759 0.039691 0.007143 -0.032579 20.11964 3.80155 8.61954 -0.027382 0.079932 -0.064126 18.02807 3.80155 0.71805 0.027382 0.079932 0.064126 8.28314 4.49566 0.75074 0.027382 -0.079932 0.064126 10.37470 4.49566 8.65222 -0.027382 -0.079932 -0.064126 20.54644 4.50440 3.87250 -0.021456 -0.091788 -0.039797 17.60127 4.50440 5.46509 0.021456 -0.091788 0.039797 7.85634 3.79281 5.49778 0.021456 0.091788 0.039797 10.80150 3.79281 3.90519 -0.021456 0.091788 -0.039797 20.40552 5.26195 6.17214 -0.045882 -0.038139 0.051998 17.74219 5.26195 3.16545 0.045882 -0.038139 -0.051998 7.99726 3.03526 3.19814 0.045882 0.038139 -0.051998 10.66059 3.03526 6.20483 -0.045882 0.038139 0.051998 20.53706 6.89585 4.36686 -0.040047 0.025364 -0.020169 17.61066 6.89585 4.97073 0.040047 0.025364 0.020169 7.86572 1.40136 5.00342 0.040047 -0.025364 0.020169 10.79212 1.40136 4.39955 -0.040047 -0.025364 -0.020169 20.07300 1.41101 9.10328 -0.044131 -0.017646 -0.029550 18.07471 1.41101 0.23431 0.044131 -0.017646 0.029550 8.32978 6.88620 0.26700 0.044131 0.017646 0.029550 10.32806 6.88620 9.13597 -0.044131 0.017646 -0.029550 20.88808 3.04796 1.45086 -0.034532 0.020562 0.090354 17.25964 3.04796 7.88673 0.034532 0.020562 -0.090354 7.51470 5.24924 7.91942 0.034532 -0.020562 -0.090354 11.14314 5.24924 1.48355 -0.034532 -0.020562 0.090354 22.45349 5.57585 4.92737 0.085166 -0.025777 -0.004074 15.69423 5.57585 4.41022 -0.085166 -0.025777 0.004074 5.94929 2.72136 4.44290 -0.085166 0.025777 0.004074 12.70855 2.72136 4.96006 0.085166 0.025777 -0.004074 3.39532 2.70617 0.16541 0.051987 0.034423 -0.014233 15.26253 2.70617 9.23756 -0.051987 0.034423 0.014233 25.00746 5.59104 9.20487 -0.051987 -0.034423 0.014233 13.14025 5.59104 0.13272 0.051987 -0.034423 -0.014233 0.65199 0.00000 2.18245 0.073081 0.000000 0.080738 18.00586 0.00000 7.22051 -0.073081 0.000000 -0.080738 9.62821 0.00000 6.78459 0.146650 0.000000 0.010238 9.02963 0.00000 2.61838 -0.146650 -0.000000 -0.010238 3.58144 2.89883 6.16611 -0.082071 -0.030830 -0.072496 15.07641 2.89883 3.23686 0.082071 -0.030830 0.072496 24.82134 5.39838 3.20417 0.082071 0.030830 0.072496 13.32637 5.39838 6.13342 -0.082071 0.030830 -0.072496 19.84184 5.93402 1.49167 -0.074493 -0.076059 -0.096033 18.30588 5.93402 7.84592 0.074493 -0.076059 0.096033 8.56094 2.36319 7.87861 0.074493 0.076059 0.096033 10.09690 2.36319 1.52436 -0.074493 0.076059 -0.096033 19.29070 2.28908 6.25480 0.005649 -0.078142 -0.007006 18.85701 2.28908 3.08279 -0.005649 -0.078142 0.007006 9.11208 6.00812 3.11548 -0.005649 0.078142 0.007006 9.54577 6.00812 6.28749 0.005649 0.078142 -0.007006 3.53678 3.08677 3.22358 0.030407 -0.001981 0.039053 15.12107 3.08677 6.17939 -0.030407 -0.001981 -0.039053 24.86600 5.21044 6.14670 -0.030407 0.001981 -0.039053 13.28171 5.21044 3.19089 0.030407 0.001981 0.039053 11.96345 0.00000 7.92741 -0.047713 0.000000 -0.021771 6.69439 0.00000 1.47556 0.047713 0.000000 0.021771 1.64158 0.00000 2.27820 -0.009712 0.000000 -0.066970 17.01626 0.00000 7.12477 0.009712 0.000000 0.066970 0.32044 0.00000 3.10471 0.084771 0.000000 -0.079349 18.33741 0.00000 6.29826 -0.084771 -0.000000 0.079349 10.55302 0.00000 7.20046 -0.042578 0.000000 -0.082369 8.10483 0.00000 2.20251 0.042578 0.000000 0.082369 9.00838 0.00000 7.53432 0.022830 -0.000000 0.016805 9.64946 0.00000 1.86865 -0.022830 0.000000 -0.016805 4.23790 2.55069 6.84147 0.016901 -0.029459 0.017591 14.41995 2.55069 2.56150 -0.016901 -0.029459 -0.017591 24.16488 5.74652 2.52881 -0.016901 0.029459 -0.017591 13.98283 5.74652 6.80878 0.016901 0.029459 0.017591 3.03334 2.12129 5.90604 0.051649 0.054079 0.035552 15.62451 2.12129 3.49692 -0.051649 0.054079 -0.035552 25.36944 6.17592 3.46423 -0.051649 -0.054079 -0.035552 12.77827 6.17592 5.87336 0.051649 -0.054079 0.035552 20.81642 6.04381 1.34508 0.060557 0.020367 0.034859 17.33129 6.04381 7.99251 -0.060557 0.020367 -0.034859 7.58636 2.25340 8.02520 -0.060557 -0.020367 -0.034859 11.07148 2.25340 1.37777 0.060557 -0.020367 0.034859 19.60920 6.51533 2.24375 0.064810 0.045302 0.056543 18.53851 6.51533 7.09384 -0.064810 0.045302 -0.056543 8.79358 1.78188 7.12652 -0.064810 -0.045302 -0.056543 9.86426 1.78188 2.27644 0.064810 -0.045302 0.056543 20.15088 1.85564 6.07804 0.027626 -0.019896 -0.047154 17.99683 1.85564 3.25955 -0.027626 -0.019896 0.047154 8.25189 6.44157 3.29224 -0.027626 0.019896 0.047154 10.40595 6.44157 6.11072 0.027626 0.019896 -0.047154 18.84396 1.71247 6.91405 0.071540 0.009448 -0.023984 19.30376 1.71247 2.42354 -0.071540 0.009448 0.023984 9.55882 6.58474 2.45623 -0.071540 -0.009448 0.023984 9.09902 6.58474 6.94674 0.071540 -0.009448 -0.023984 3.66534 2.11124 3.15245 -0.021108 0.006792 -0.026482 14.99251 2.11124 6.25052 0.021108 0.006792 0.026482 24.73744 6.18597 6.21783 0.021108 -0.006792 0.026482 13.41027 6.18597 3.11976 -0.021108 -0.006792 -0.026482 22.18813 3.26961 2.66392 0.011439 -0.016220 -0.010885 15.95959 3.26961 6.67367 -0.011439 -0.016220 0.010885 6.21465 5.02760 6.70636 -0.011439 0.016220 0.010885 12.44319 5.02760 2.69660 0.011439 0.016220 -0.010885 12.88882 0.00000 7.57197 0.035651 -0.000000 0.025274 5.76902 0.00000 1.83100 -0.035651 0.000000 -0.025274 11.99585 0.00000 8.90774 0.029222 0.000000 0.005238 6.66200 0.00000 0.49523 -0.029222 -0.000000 -0.005238 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4868327390 eV energy without entropy= -688.4868327390 energy(sigma->0) = -688.48683274 d Force = 0.9375709E-02[ 0.802E-02, 0.107E-01] d Energy = 0.1040541E-01-0.103E-02 d Force =-0.1813524E+01[-0.180E+01,-0.183E+01] d Ewald =-0.4613781E+01 0.280E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010405 1 .order -0.010373 -0.011821 -0.008926 (g-gl).g = 0.656E-01 g.g = 0.673E-01 gl.gl = 0.484E-01 g(Force) = 0.625E-01 g(Stress)= 0.479E-02 ortho =-0.271E-03 gamma = 1.35596 trial = 0.17666 opt step = 0.70664 (harmonic = 0.72127) maximal distance =0.02574704 next E = -688.500558 (d E = -0.02413) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1001283E-01 (-0.1241862E+01) number of electron 560.0000007 magnetization augmentation part 35.2248038 magnetization free energy = -0.676433273657E+03 energy without entropy= -0.676433273657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1456552E-01 (-0.2762420E-01) number of electron 560.0000007 magnetization augmentation part 35.1857708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 1.0663 free energy = -0.676447839182E+03 energy without entropy= -0.676447839182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2832155E-02 (-0.8725554E-03) number of electron 560.0000007 magnetization augmentation part 35.1741291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 1.0446 1.8518 free energy = -0.676445007027E+03 energy without entropy= -0.676445007027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6333844E-03 (-0.3848195E-03) number of electron 560.0000007 magnetization augmentation part 35.1801249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.2653 1.0126 1.0126 free energy = -0.676444373642E+03 energy without entropy= -0.676444373642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4436508E-05 (-0.5748130E-04) number of electron 560.0000007 magnetization augmentation part 35.1823495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 2.3546 1.1716 1.1716 0.8691 free energy = -0.676444369206E+03 energy without entropy= -0.676444369206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8966017E-06 (-0.1565597E-04) number of electron 560.0000007 magnetization augmentation part 35.1821741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 2.3437 1.2761 1.2761 0.9015 0.9015 free energy = -0.676444368309E+03 energy without entropy= -0.676444368309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7196963E-05 (-0.1861684E-05) number of electron 560.0000007 magnetization augmentation part 35.1821741 magnetization free energy = -0.676444361112E+03 energy without entropy= -0.676444361112E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3914 2 -35.3914 3 -35.1270 4 -35.1270 5 -35.0879 6 -35.0879 7 -35.0879 8 -35.0879 9 -39.2805 10 -39.6398 11 -39.0774 12 -39.0774 13 -38.9072 14 -38.9072 15 -38.9072 16 -38.9072 17 -95.0085 18 -95.0085 19 -95.0085 20 -95.0085 21 -94.8474 22 -94.8474 23 -94.8474 24 -94.8474 25 -93.8652 26 -93.8652 27 -93.5091 28 -93.5091 29 -93.3078 30 -93.3078 31 -93.3078 32 -93.3078 33 -74.3939 34 -74.3939 35 -74.3939 36 -74.3939 37 -74.4463 38 -74.4463 39 -74.4463 40 -74.4463 41 -74.5307 42 -74.5307 43 -74.5307 44 -74.5307 45 -74.6374 46 -74.6374 47 -74.6374 48 -74.6374 49 -74.5411 50 -74.5411 51 -74.5411 52 -74.5411 53 -74.4989 54 -74.4989 55 -74.4989 56 -74.4989 57 -74.5820 58 -74.5820 59 -74.5820 60 -74.5820 61 -74.1728 62 -74.1728 63 -74.1728 64 -74.1728 65 -75.9805 66 -75.9805 67 -75.5309 68 -75.5309 69 -75.2797 70 -75.2797 71 -75.2797 72 -75.2797 73 -74.8326 74 -74.8326 75 -74.8326 76 -74.8326 77 -75.1623 78 -75.1623 79 -75.1623 80 -75.1623 81 -75.1107 82 -75.1107 83 -75.1107 84 -75.1107 85 -75.2989 86 -75.2989 87 -39.0990 88 -39.0990 89 -39.8073 90 -39.8073 91 -38.3508 92 -38.3508 93 -39.6717 94 -39.6717 95 -38.3988 96 -38.3989 97 -38.3988 98 -38.3989 99 -38.9785 100 -38.9786 101 -38.9785 102 -38.9786 103 -38.1864 104 -38.1865 105 -38.1864 106 -38.1865 107 -38.7283 108 -38.7283 109 -38.7283 110 -38.7283 111 -38.8432 112 -38.8432 113 -38.8432 114 -38.8432 115 -38.8741 116 -38.8741 117 -38.8741 118 -38.8741 119 -38.6899 120 -38.6899 121 -38.6899 122 -38.6899 123 -38.3521 124 -38.3521 125 -38.3521 126 -38.3521 127 -38.8030 128 -38.8030 129 -38.9557 130 -38.9557 E-fermi : -0.3105 XC(G=0): -8.5180 alpha+bet : -7.6871 Fermi energy: -0.3105432355 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1121 2.00000 2 -28.1121 2.00000 3 -27.8620 2.00000 4 -27.8619 2.00000 5 -27.8181 2.00000 6 -27.8180 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.4475 2.00000 10 -23.4374 2.00000 11 -23.3808 2.00000 12 -23.3776 2.00000 13 -23.2749 2.00000 14 -23.2680 2.00000 15 -23.2133 2.00000 16 -23.2078 2.00000 17 -20.6937 2.00000 18 -20.6851 2.00000 19 -20.4089 2.00000 20 -20.3941 2.00000 21 -19.9914 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0.025377 -0.023801 14.99658 2.10723 6.24914 0.021668 0.025377 0.023801 24.74759 6.18566 6.21188 0.021668 -0.025377 0.023801 13.41950 6.18566 3.11872 -0.021668 -0.025377 -0.023801 22.20206 3.26281 2.65612 -0.015342 -0.000861 -0.022814 15.96504 3.26281 6.67448 0.015342 -0.000861 0.022814 6.21403 5.03008 6.71174 0.015342 0.000861 0.022814 12.45105 5.03008 2.69338 -0.015342 0.000861 -0.022814 12.89570 0.00000 7.57585 0.094404 -0.000000 0.012640 5.76938 0.00000 1.82928 -0.094404 -0.000000 -0.012640 11.99920 0.00000 8.90886 0.046086 -0.000000 0.045421 6.66588 0.00000 0.49626 -0.046086 -0.000000 -0.045421 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5004893129 eV energy without entropy= -688.5004893129 energy(sigma->0) = -688.50048931 d Force = 0.1185262E-01[-0.347E-03, 0.241E-01] d Energy = 0.1365657E-01-0.180E-02 d Force =-0.5309654E+01[-0.520E+01,-0.542E+01] d Ewald =-0.1367449E+02 0.836E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1807092E-01 (-0.1980319E+00) number of electron 560.0000007 magnetization augmentation part 35.1960773 magnetization free energy = -0.676462439231E+03 energy without entropy= -0.676462439231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1599557E-02 (-0.4829371E-02) number of electron 560.0000007 magnetization augmentation part 35.1678799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 1.2063 free energy = -0.676464038788E+03 energy without entropy= -0.676464038788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5317104E-03 (-0.2179969E-03) number of electron 560.0000007 magnetization augmentation part 35.1601298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 1.1048 1.7927 free energy = -0.676463507078E+03 energy without entropy= -0.676463507078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7962184E-04 (-0.6080265E-04) number of electron 560.0000007 magnetization augmentation part 35.1666766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 2.3169 1.0723 1.0723 free energy = -0.676463427456E+03 energy without entropy= -0.676463427456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8059142E-05 (-0.7351253E-05) number of electron 560.0000007 magnetization augmentation part 35.1666766 magnetization free energy = -0.676463419397E+03 energy without entropy= -0.676463419397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4008 2 -35.4008 3 -35.1360 4 -35.1360 5 -35.0924 6 -35.0924 7 -35.0924 8 -35.0924 9 -39.2787 10 -39.6497 11 -39.0850 12 -39.0850 13 -38.9157 14 -38.9157 15 -38.9157 16 -38.9157 17 -95.0155 18 -95.0155 19 -95.0155 20 -95.0155 21 -94.8565 22 -94.8565 23 -94.8565 24 -94.8565 25 -93.8707 26 -93.8707 27 -93.5163 28 -93.5163 29 -93.3171 30 -93.3171 31 -93.3171 32 -93.3171 33 -74.3959 34 -74.3959 35 -74.3959 36 -74.3959 37 -74.4617 38 -74.4617 39 -74.4617 40 -74.4617 41 -74.5289 42 -74.5289 43 -74.5289 44 -74.5289 45 -74.6330 46 -74.6330 47 -74.6330 48 -74.6330 49 -74.5436 50 -74.5436 51 -74.5436 52 -74.5436 53 -74.5186 54 -74.5186 55 -74.5186 56 -74.5186 57 -74.5947 58 -74.5947 59 -74.5947 60 -74.5947 61 -74.1749 62 -74.1749 63 -74.1749 64 -74.1749 65 -75.9773 66 -75.9773 67 -75.5153 68 -75.5153 69 -75.2841 70 -75.2841 71 -75.2841 72 -75.2841 73 -74.8363 74 -74.8363 75 -74.8363 76 -74.8363 77 -75.1658 78 -75.1658 79 -75.1658 80 -75.1658 81 -75.1179 82 -75.1179 83 -75.1179 84 -75.1179 85 -75.3004 86 -75.3004 87 -39.1236 88 -39.1236 89 -39.8062 90 -39.8062 91 -38.3355 92 -38.3355 93 -39.6762 94 -39.6762 95 -38.3938 96 -38.3939 97 -38.3938 98 -38.3939 99 -38.9617 100 -38.9617 101 -38.9617 102 -38.9617 103 -38.1568 104 -38.1569 105 -38.1568 106 -38.1569 107 -38.7153 108 -38.7154 109 -38.7153 110 -38.7154 111 -38.8506 112 -38.8506 113 -38.8506 114 -38.8506 115 -38.8697 116 -38.8697 117 -38.8697 118 -38.8697 119 -38.7003 120 -38.7002 121 -38.7003 122 -38.7002 123 -38.3482 124 -38.3482 125 -38.3482 126 -38.3482 127 -38.7845 128 -38.7845 129 -38.9521 130 -38.9521 E-fermi : -0.3258 XC(G=0): -8.5145 alpha+bet : -7.6802 Fermi energy: -0.3257899289 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1214 2.00000 2 -28.1214 2.00000 3 -27.8709 2.00000 4 -27.8708 2.00000 5 -27.8227 2.00000 6 -27.8226 2.00000 7 -27.8158 2.00000 8 -27.8158 2.00000 9 -23.4414 2.00000 10 -23.4314 2.00000 11 -23.3749 2.00000 12 -23.3718 2.00000 13 -23.2661 2.00000 14 -23.2592 2.00000 15 -23.2044 2.00000 16 -23.1989 2.00000 17 -20.6984 2.00000 18 -20.6901 2.00000 19 -20.3998 2.00000 20 -20.3852 2.00000 21 -19.9876 2.00000 22 -19.9844 2.00000 23 -19.9391 2.00000 24 -19.9230 2.00000 25 -19.9087 2.00000 26 -19.9002 2.00000 27 -19.8495 2.00000 28 -19.8495 2.00000 29 -19.8280 2.00000 30 -19.8250 2.00000 31 -19.7897 2.00000 32 -19.7779 2.00000 33 -19.7474 2.00000 34 -19.7398 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6.21467 5.03204 6.71516 -0.026572 0.002691 -0.002797 12.45505 5.03204 2.69242 0.026572 0.002691 0.002797 12.90096 0.00000 7.57879 0.031739 0.000000 0.027869 5.76876 0.00000 1.82879 -0.031739 0.000000 -0.027869 12.00237 0.00000 8.91131 0.038222 0.000000 0.015961 6.66735 0.00000 0.49627 -0.038222 0.000000 -0.015961 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5104882880 eV energy without entropy= -688.5104882880 energy(sigma->0) = -688.51048829 d Force = 0.9562381E-02[ 0.610E-02, 0.130E-01] d Energy = 0.9998975E-02-0.437E-03 d Force = 0.3186121E+01[ 0.319E+01, 0.318E+01] d Ewald =-0.2982401E+01 0.617E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009999 1 .order -0.009902 -0.013872 -0.005932 (g-gl).g = 0.498E-01 g.g = 0.486E-01 gl.gl = 0.673E-01 g(Force) = 0.466E-01 g(Stress)= 0.204E-02 ortho = 0.644E-03 gamma = 0.74084 trial = 0.28266 opt step = 0.47081 (harmonic = 0.49382) maximal distance =0.01407576 next E = -688.512491 (d E = -0.01200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7797384E-02 (-0.8771706E-01) number of electron 560.0000007 magnetization augmentation part 35.1759434 magnetization free energy = -0.676471224840E+03 energy without entropy= -0.676471224840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.7462823E-03 (-0.2146009E-02) number of electron 560.0000007 magnetization augmentation part 35.1572808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2030 1.2030 free energy = -0.676471971122E+03 energy without entropy= -0.676471971122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2294063E-03 (-0.9229753E-04) number of electron 560.0000007 magnetization augmentation part 35.1523150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 1.0973 1.8125 free energy = -0.676471741716E+03 energy without entropy= -0.676471741716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3629406E-04 (-0.2660679E-04) number of electron 560.0000007 magnetization augmentation part 35.1566377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 2.3257 1.0736 1.0736 free energy = -0.676471705422E+03 energy without entropy= -0.676471705422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6033195E-05 (-0.3185216E-05) number of electron 560.0000007 magnetization augmentation part 35.1566377 magnetization free energy = -0.676471699388E+03 energy without entropy= -0.676471699388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4076 2 -35.4076 3 -35.1431 4 -35.1431 5 -35.0955 6 -35.0955 7 -35.0955 8 -35.0955 9 -39.2759 10 -39.6566 11 -39.0899 12 -39.0899 13 -38.9214 14 -38.9214 15 -38.9214 16 -38.9214 17 -95.0203 18 -95.0203 19 -95.0203 20 -95.0203 21 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2.00000 277 -0.6894 2.00000 278 -0.6785 2.00000 279 -0.6194 2.00000 280 -0.5941 2.00000 281 4.3244 0.00000 282 5.2742 0.00000 283 5.5736 0.00000 284 5.9680 0.00000 285 6.0750 0.00000 286 6.2221 0.00000 287 6.3090 0.00000 288 6.4067 0.00000 289 6.4124 0.00000 290 6.4902 0.00000 291 6.8149 0.00000 292 6.8212 0.00000 293 6.8497 0.00000 294 6.9935 0.00000 295 7.0652 0.00000 296 7.0998 0.00000 297 7.2007 0.00000 298 7.2063 0.00000 299 7.3437 0.00000 300 7.3916 0.00000 301 7.4580 0.00000 302 7.4599 0.00000 303 7.5027 0.00000 304 7.5743 0.00000 305 7.6076 0.00000 306 7.6321 0.00000 307 7.6802 0.00000 308 7.7098 0.00000 309 7.7364 0.00000 310 7.7709 0.00000 311 7.8073 0.00000 312 7.8714 0.00000 313 7.8740 0.00000 314 7.9253 0.00000 315 7.9616 0.00000 316 7.9980 0.00000 317 8.0287 0.00000 318 8.0437 0.00000 319 8.0491 0.00000 320 8.0671 0.00000 321 8.0719 0.00000 322 8.0756 0.00000 323 8.1835 0.00000 324 8.2029 0.00000 325 8.2328 0.00000 326 8.2440 0.00000 327 8.2651 0.00000 328 8.3013 0.00000 329 8.3163 0.00000 330 8.4503 0.00000 331 8.4921 0.00000 332 8.5248 0.00000 333 8.5280 0.00000 334 8.5387 0.00000 335 8.5913 0.00000 336 8.6169 0.00000 337 8.6563 0.00000 338 8.6633 0.00000 339 8.6972 0.00000 340 8.7029 0.00000 341 8.7282 0.00000 342 8.7630 0.00000 343 8.7817 0.00000 344 8.8043 0.00000 345 8.8737 0.00000 346 8.8833 0.00000 347 8.9021 0.00000 348 8.9359 0.00000 349 8.9843 0.00000 350 8.9928 0.00000 351 9.0038 0.00000 352 9.0452 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1279 2.00000 2 -28.1279 2.00000 3 -27.8775 2.00000 4 -27.8775 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8187 2.00000 8 -27.8187 2.00000 9 -23.4363 2.00000 10 -23.4283 2.00000 11 -23.3718 2.00000 12 -23.3669 2.00000 13 -23.2613 2.00000 14 -23.2534 2.00000 15 -23.1984 2.00000 16 -23.1940 2.00000 17 -20.7023 2.00000 18 -20.6941 2.00000 19 -20.3920 2.00000 20 -20.3775 2.00000 21 -19.9843 2.00000 22 -19.9836 2.00000 23 -19.9353 2.00000 24 -19.9262 2.00000 25 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0.997E-03, 0.406E-02] d Energy = 0.2250099E-02 0.277E-03 d Force = 0.2129990E+01[ 0.213E+01, 0.213E+01] d Ewald =-0.1971087E+01 0.410E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1052037E-01 (-0.1081733E+00) number of electron 560.0000007 magnetization augmentation part 35.1684192 magnetization free energy = -0.676482225797E+03 energy without entropy= -0.676482225797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1580841E-02 (-0.2648058E-02) number of electron 560.0000007 magnetization augmentation part 35.1566741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9306 0.9306 free energy = -0.676483806638E+03 energy without entropy= -0.676483806638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2133259E-03 (-0.7568164E-04) number of electron 560.0000007 magnetization augmentation part 35.1563443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 1.0326 1.8202 free energy = -0.676483593312E+03 energy without entropy= -0.676483593312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5519070E-04 (-0.5108789E-04) number of electron 560.0000007 magnetization augmentation part 35.1588997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 2.2370 0.9148 0.9148 free energy = -0.676483538121E+03 energy without entropy= -0.676483538121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5332658E-05 (-0.7025311E-05) number of electron 560.0000007 magnetization augmentation part 35.1588997 magnetization free energy = -0.676483532788E+03 energy without entropy= -0.676483532788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4133 2 -35.4133 3 -35.1474 4 -35.1474 5 -35.0966 6 -35.0966 7 -35.0966 8 -35.0966 9 -39.2851 10 -39.6619 11 -39.0928 12 -39.0928 13 -38.9286 14 -38.9286 15 -38.9286 16 -38.9286 17 -95.0200 18 -95.0200 19 -95.0200 20 -95.0200 21 -94.8617 22 -94.8617 23 -94.8617 24 -94.8617 25 -93.8795 26 -93.8795 27 -93.5276 28 -93.5276 29 -93.3243 30 -93.3243 31 -93.3243 32 -93.3243 33 -74.4022 34 -74.4022 35 -74.4022 36 -74.4022 37 -74.4718 38 -74.4718 39 -74.4718 40 -74.4718 41 -74.5314 42 -74.5314 43 -74.5314 44 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0.245E-03 ----------------------------------------------------------------------------------------------- -.140E-09 -.105E-09 0.214E-09 -.583E-12 -.181E-12 0.313E-12 -.711E-14 -.249E-13 0.000E+00 0.112E-10 -.129E-10 -.627E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24474 0.00000 3.95793 -0.041592 -0.000000 0.003499 5.42681 0.00000 5.45221 0.041592 -0.000000 -0.003499 2.99640 0.00000 8.85761 -0.027822 -0.000000 -0.009571 15.67515 0.00000 0.55253 0.027822 -0.000000 0.009571 22.57947 5.09511 7.94295 -0.001109 0.002758 -0.002988 15.60466 5.09511 1.38513 0.001109 0.002758 0.002988 5.84837 3.19741 1.42616 0.001109 -0.002758 0.002988 12.82318 3.19741 7.98398 -0.001109 -0.002758 -0.002988 9.33578 0.00000 4.70507 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.45763 4.14626 4.72559 -0.000000 -0.000000 0.000000 14.21392 4.14626 4.68455 -0.000000 -0.000000 -0.000000 19.29832 4.13159 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0.004464 19.65969 6.50180 2.25814 0.026651 0.009685 -0.017280 18.52443 6.50180 7.06994 -0.026651 0.009685 0.017280 8.76815 1.79071 7.11097 -0.026651 -0.009685 0.017280 9.90341 1.79071 2.29917 0.026651 -0.009685 -0.017280 20.16787 1.85422 6.05681 0.005063 -0.030302 -0.016566 18.01626 1.85422 3.27127 -0.005063 -0.030302 0.016566 8.25997 6.43830 3.31230 -0.005063 0.030302 0.016566 10.41158 6.43830 6.09784 0.005063 0.030302 -0.016566 18.88894 1.70351 6.94226 0.086717 -0.027779 -0.039541 19.29518 1.70351 2.38582 -0.086717 -0.027779 0.039541 9.53890 6.58901 2.42685 -0.086717 0.027779 0.039541 9.13266 6.58901 6.98329 0.086717 0.027779 -0.039541 3.67058 2.10526 3.15907 -0.006456 -0.000593 -0.017268 15.00098 2.10526 6.25107 0.006456 -0.000593 0.017268 24.75726 6.18726 6.21004 0.006456 0.000593 0.017268 13.42686 6.18726 3.11804 -0.006456 0.000593 -0.017268 22.21462 3.25792 2.65016 0.020759 0.008570 0.001020 15.96950 3.25792 6.67792 -0.020759 0.008570 -0.001020 6.21322 5.03460 6.71895 -0.020759 -0.008570 -0.001020 12.45834 5.03460 2.69119 0.020759 -0.008570 0.001020 12.90475 0.00000 7.58274 -0.016310 -0.000000 0.031805 5.76680 0.00000 1.82740 0.016310 -0.000000 -0.031805 12.00427 0.00000 8.91390 0.025000 -0.000000 -0.007919 6.66729 0.00000 0.49624 -0.025000 -0.000000 0.007919 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5212935413 eV energy without entropy= -688.5212935413 energy(sigma->0) = -688.52129354 d Force = 0.8620934E-02[ 0.729E-02, 0.995E-02] d Energy = 0.8555154E-02 0.658E-04 d Force =-0.4755927E+01[-0.475E+01,-0.476E+01] d Ewald =-0.7147142E+01 0.239E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008555 1 .order -0.008537 -0.009862 -0.007212 (g-gl).g = 0.278E-01 g.g = 0.294E-01 gl.gl = 0.486E-01 g(Force) = 0.280E-01 g(Stress)= 0.138E-02 ortho = 0.239E-02 gamma = 0.57191 trial = 0.32029 opt step = 1.19214 (harmonic = 1.19214) maximal distance =0.02354444 next E = -688.531091 (d E = -0.01835) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9160054E-02 (-0.8004874E+00) number of electron 560.0000010 magnetization augmentation part 35.1904781 magnetization free energy = -0.676492698175E+03 energy without entropy= -0.676492698175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1163545E-01 (-0.1948506E-01) number of electron 560.0000010 magnetization augmentation part 35.1581798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9456 0.9456 free energy = -0.676504333628E+03 energy without entropy= -0.676504333628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1615205E-02 (-0.5652795E-03) number of electron 560.0000010 magnetization augmentation part 35.1566060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 1.0298 1.8036 free energy = -0.676502718423E+03 energy without entropy= -0.676502718423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3834374E-03 (-0.3675065E-03) number of electron 560.0000010 magnetization augmentation part 35.1631433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.2220 0.9189 0.9189 free energy = -0.676502334986E+03 energy without entropy= -0.676502334986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2009523E-04 (-0.4956597E-04) number of electron 560.0000010 magnetization augmentation part 35.1633542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 2.4815 1.0737 1.0737 0.8690 free energy = -0.676502314891E+03 energy without entropy= -0.676502314891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3460074E-05 (-0.2121263E-04) number of electron 560.0000010 magnetization augmentation part 35.1624830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.6778 1.1392 1.1392 0.9612 0.9612 free energy = -0.676502311431E+03 energy without entropy= -0.676502311431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.7553957E-05 (-0.2143766E-05) number of electron 560.0000010 magnetization augmentation part 35.1624830 magnetization free energy = -0.676502303877E+03 energy without entropy= -0.676502303877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4290 2 -35.4290 3 -35.1578 4 -35.1578 5 -35.0981 6 -35.0981 7 -35.0981 8 -35.0981 9 -39.3145 10 -39.6753 11 -39.0990 12 -39.0990 13 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-0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1536.57 direct lattice vectors reciprocal lattice vectors 19.512105879 0.000000000 -0.088247101 0.051270833 -0.060299176 0.004554411 9.756052939 8.291987298 -0.044123551 0.000000000 0.120598352 0.000000000 -0.843969647 0.000000000 9.500905814 0.000476218 0.000000000 0.105295425 length of vectors 19.512305435 12.803888831 9.538317255 0.079280714 0.120598352 0.105296502 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 -.516E-05 0.574E+02 0.138E+03 0.275E-11 -.577E+02 0.998E+00 0.000E+00 0.288E+00 -.262E-02 0.695E-06 -.995E-03 0.139E+03 0.516E-05 -.574E+02 -.138E+03 -.301E-11 0.577E+02 -.998E+00 0.000E+00 -.288E+00 0.262E-02 -.695E-06 0.995E-03 -.145E+03 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0.001143 -0.010326 14.99793 2.10366 6.25222 -0.002152 0.001143 0.010326 24.75399 6.18833 6.20810 -0.002152 -0.001143 0.010326 13.42625 6.18833 3.11632 0.002152 -0.001143 -0.010326 22.21610 3.25398 2.64546 -0.071019 0.041922 -0.050951 15.96414 3.25398 6.67895 0.071019 0.041922 0.050951 6.20809 5.03801 6.72307 0.071019 -0.041922 0.050951 12.46005 5.03801 2.68959 -0.071019 -0.041922 -0.050951 12.90555 0.00000 7.58814 -0.032231 0.000000 0.014742 5.76259 0.00000 1.82452 0.032231 0.000000 -0.014742 12.00369 0.00000 8.91651 0.003506 0.000000 -0.018733 6.66445 0.00000 0.49615 -0.003506 0.000000 0.018733 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5311322545 eV energy without entropy= -688.5311322545 energy(sigma->0) = -688.53113225 d Force = 0.1004304E-01[ 0.243E-03, 0.198E-01] d Energy = 0.9838713E-02 0.204E-03 d Force =-0.1289897E+02[-0.129E+02,-0.129E+02] d Ewald =-0.1938793E+02 0.649E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6334854E-02 (-0.6217236E-01) number of electron 560.0000011 magnetization augmentation part 35.1699327 magnetization free energy = -0.676508646285E+03 energy without entropy= -0.676508646285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1070640E-02 (-0.1516353E-02) number of electron 560.0000011 magnetization augmentation part 35.1631394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 0.9762 free energy = -0.676509716925E+03 energy without entropy= -0.676509716925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1124513E-03 (-0.3798612E-04) number of electron 560.0000011 magnetization augmentation part 35.1624399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 1.0806 1.5294 free energy = -0.676509604473E+03 energy without entropy= -0.676509604473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2888930E-04 (-0.2205397E-04) number of electron 560.0000011 magnetization augmentation part 35.1635759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.0740 0.9917 0.9917 free energy = -0.676509575584E+03 energy without entropy= -0.676509575584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2322748E-05 (-0.2983671E-05) number of electron 560.0000011 magnetization augmentation part 35.1635759 magnetization free energy = -0.676509573261E+03 energy without entropy= -0.676509573261E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4312 2 -35.4312 3 -35.1614 4 -35.1614 5 -35.0978 6 -35.0978 7 -35.0978 8 -35.0978 9 -39.3132 10 -39.6850 11 -39.1019 12 -39.1019 13 -38.9538 14 -38.9538 15 -38.9538 16 -38.9538 17 -95.0248 18 -95.0248 19 -95.0248 20 -95.0248 21 -94.8602 22 -94.8602 23 -94.8602 24 -94.8602 25 -93.8935 26 -93.8935 27 -93.5411 28 -93.5411 29 -93.3268 30 -93.3268 31 -93.3268 32 -93.3268 33 -74.4114 34 -74.4114 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0.737E+01 0.132E-11 -.888E+02 0.724E-02 0.424E-21 0.815E+01 -.370E-03 -.347E-07 -.212E-04 ----------------------------------------------------------------------------------------------- -.180E-09 -.682E-10 -.164E-09 0.281E-12 -.227E-12 -.142E-13 0.355E-14 0.133E-14 0.711E-14 -.176E-11 -.117E-10 0.293E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24254 0.00000 3.95681 -0.044546 -0.000000 0.003639 5.42480 0.00000 5.45611 0.044546 -0.000000 -0.003639 2.99142 0.00000 8.86399 -0.034865 -0.000000 -0.011616 15.67593 0.00000 0.54893 0.034865 -0.000000 0.011616 22.57830 5.09700 7.94018 0.000472 -0.001158 0.002253 15.60124 5.09700 1.38266 -0.000472 -0.001158 -0.002253 5.84514 3.19466 1.42769 -0.000472 0.001158 -0.002253 12.82220 3.19466 7.98522 0.000472 0.001158 0.002253 9.33367 0.00000 4.70646 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.45562 4.14583 4.72898 -0.000000 -0.000000 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1.41706 9.11527 0.009911 0.027024 -0.011421 18.10201 1.41706 0.20756 -0.009911 0.027024 0.011421 8.34591 6.87459 0.25260 -0.009911 -0.027024 0.011421 10.32143 6.87459 9.16031 0.009911 -0.027024 -0.011421 20.91524 3.06197 1.42527 -0.006262 -0.008961 0.000129 17.26430 3.06197 7.89757 0.006262 -0.008961 -0.000129 7.50820 5.22969 7.94261 0.006262 0.008961 -0.000129 11.15914 5.22969 1.47031 -0.006262 0.008961 0.000129 22.47066 5.57136 4.92268 0.091034 -0.052963 0.006313 15.70888 5.57136 4.40015 -0.091034 -0.052963 -0.006313 5.95278 2.72030 4.44519 -0.091034 0.052963 -0.006313 12.71456 2.72030 4.96772 0.091034 0.052963 0.006313 3.39704 2.71245 0.15785 0.041787 0.000112 0.000991 15.27030 2.71245 9.25507 -0.041787 0.000112 -0.000991 25.02640 5.57920 9.21003 -0.041787 -0.000112 -0.000991 13.15314 5.57920 0.11281 0.041787 -0.000112 0.000991 0.67472 0.00000 2.20011 -0.042902 -0.000000 -0.053137 17.99262 0.00000 7.21281 0.042902 -0.000000 0.053137 9.65564 0.00000 6.78666 0.116773 -0.000000 0.003848 9.01170 0.00000 2.62626 -0.116773 -0.000000 -0.003848 3.57540 2.90365 6.17463 -0.058070 -0.157676 0.002298 15.09194 2.90365 3.23828 0.058070 -0.157676 -0.002298 24.84804 5.38800 3.19324 0.058070 0.157676 -0.002298 13.33150 5.38800 6.12959 -0.058070 0.157676 0.002298 19.86853 5.93436 1.48566 0.047027 0.044404 0.002560 18.31100 5.93436 7.83718 -0.047027 0.044404 -0.002560 8.55491 2.35729 7.88222 -0.047027 -0.044404 -0.002560 10.11244 2.35729 1.53070 0.047027 -0.044404 0.002560 19.30966 2.27481 6.26892 0.005450 -0.008360 -0.016981 18.86988 2.27481 3.05391 -0.005450 -0.008360 0.016981 9.11378 6.01685 3.09895 -0.005450 0.008360 0.016981 9.55356 6.01685 6.31396 0.005450 0.008360 -0.016981 3.53955 3.07801 3.23310 0.055776 -0.022891 0.044490 15.12779 3.07801 6.17981 -0.055776 -0.022891 -0.044490 24.88389 5.21365 6.13477 -0.055776 0.022891 -0.044490 13.29565 5.21365 3.18806 0.055776 0.022891 0.044490 11.97487 0.00000 7.93600 0.059460 -0.000000 0.044759 6.69248 0.00000 1.47692 -0.059460 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8.03981 -0.031516 0.048968 0.023305 11.08708 2.24840 1.37311 0.031516 0.048968 -0.023305 19.67453 6.49728 2.26368 -0.000136 0.052584 0.020196 18.50501 6.49728 7.05915 0.000136 0.052584 -0.020196 8.74891 1.79437 7.10419 0.000136 -0.052584 -0.020196 9.91843 1.79437 2.30872 -0.000136 -0.052584 0.020196 20.16447 1.85173 6.04538 0.000021 -0.008719 -0.022907 18.01507 1.85173 3.27745 -0.000021 -0.008719 0.022907 8.25897 6.43992 3.32249 -0.000021 0.008719 0.022907 10.40837 6.43992 6.09042 0.000021 0.008719 -0.022907 18.90475 1.69726 6.95292 0.065792 -0.017370 -0.045047 19.27478 1.69726 2.36992 -0.065792 -0.017370 0.045047 9.51869 6.59439 2.41496 -0.065792 0.017370 0.045047 9.14866 6.59439 6.99795 0.065792 0.017370 -0.045047 3.67013 2.10318 3.16063 0.006885 -0.009359 -0.008188 14.99722 2.10318 6.25229 -0.006885 -0.009359 0.008188 24.75331 6.18847 6.20725 -0.006885 0.009359 0.008188 13.42622 6.18847 3.11559 0.006885 0.009359 -0.008188 22.21630 3.25309 2.64363 -0.056862 0.041905 -0.042440 15.96324 3.25309 6.67920 0.056862 0.041905 0.042440 6.20714 5.03857 6.72424 0.056862 -0.041905 0.042440 12.46020 5.03857 2.68867 -0.056862 -0.041905 -0.042440 12.90565 0.00000 7.58936 -0.021513 -0.000000 0.008994 5.76169 0.00000 1.82356 0.021513 -0.000000 -0.008994 12.00361 0.00000 8.91675 0.001353 -0.000000 -0.002787 6.66373 0.00000 0.49617 -0.001353 -0.000000 0.002787 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5369557814 eV energy without entropy= -688.5369557814 energy(sigma->0) = -688.53695578 d Force = 0.5860347E-02[ 0.517E-02, 0.655E-02] d Energy = 0.5823527E-02 0.368E-04 d Force =-0.1328257E+01[-0.132E+01,-0.133E+01] d Ewald =-0.2741608E+01 0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005824 1 .order -0.005792 -0.006476 -0.005108 (g-gl).g = 0.568E-01 g.g = 0.537E-01 gl.gl = 0.294E-01 g(Force) = 0.534E-01 g(Stress)= 0.281E-03 ortho =-0.169E-03 gamma = 1.92897 trial = 0.12140 opt step = 0.48560 (harmonic = 0.57483) maximal distance =0.02003927 next E = -688.546465 (d E = -0.01533) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5183590E-02 (-0.5582599E+00) number of electron 560.0000012 magnetization augmentation part 35.1850467 magnetization free energy = -0.676514759174E+03 energy without entropy= -0.676514759174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9491953E-02 (-0.1352743E-01) number of electron 560.0000012 magnetization augmentation part 35.1645024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.676524251127E+03 energy without entropy= -0.676524251127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1026191E-02 (-0.3450560E-03) number of electron 560.0000012 magnetization augmentation part 35.1619616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 1.0799 1.5312 free energy = -0.676523224936E+03 energy without entropy= -0.676523224936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2476931E-03 (-0.1961189E-03) number of electron 560.0000012 magnetization augmentation part 35.1652900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.0820 0.9934 0.9934 free energy = -0.676522977243E+03 energy without entropy= -0.676522977243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.7598341E-05 (-0.2724300E-04) number of electron 560.0000012 magnetization augmentation part 35.1658274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.3390 1.0906 1.0906 0.8580 free energy = -0.676522969644E+03 energy without entropy= -0.676522969644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2293622E-05 (-0.6972444E-05) number of electron 560.0000012 magnetization augmentation part 35.1658274 magnetization free energy = -0.676522971938E+03 energy without entropy= -0.676522971938E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4358 2 -35.4358 3 -35.1722 4 -35.1722 5 -35.0968 6 -35.0968 7 -35.0968 8 -35.0968 9 -39.3071 10 -39.7172 11 -39.1113 12 -39.1113 13 -38.9681 14 -38.9681 15 -38.9681 16 -38.9681 17 -95.0307 18 -95.0307 19 -95.0307 20 -95.0307 21 -94.8644 22 -94.8644 23 -94.8644 24 -94.8644 25 -93.9039 26 -93.9039 27 -93.5405 28 -93.5405 29 -93.3235 30 -93.3235 31 -93.3235 32 -93.3235 33 -74.3936 34 -74.3936 35 -74.3936 36 -74.3936 37 -74.5132 38 -74.5132 39 -74.5132 40 -74.5132 41 -74.5602 42 -74.5602 43 -74.5602 44 -74.5602 45 -74.6470 46 -74.6470 47 -74.6470 48 -74.6470 49 -74.5767 50 -74.5767 51 -74.5767 52 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0.00000 1.82067 -0.009840 0.000000 0.007813 12.00336 0.00000 8.91748 -0.005151 0.000000 0.044677 6.66159 0.00000 0.49621 0.005151 0.000000 -0.044677 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5459825198 eV energy without entropy= -688.5459825198 energy(sigma->0) = -688.54598252 d Force = 0.9245889E-02[ 0.297E-02, 0.155E-01] d Energy = 0.9026738E-02 0.219E-03 d Force =-0.3925150E+01[-0.388E+01,-0.397E+01] d Ewald =-0.8153965E+01 0.423E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6273408E-02 (-0.5584821E-01) number of electron 560.0000013 magnetization augmentation part 35.1654366 magnetization free energy = -0.676529243052E+03 energy without entropy= -0.676529243052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1113543E-02 (-0.1362811E-02) number of electron 560.0000013 magnetization augmentation part 35.1624795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 0.9591 free energy = -0.676530356595E+03 energy without entropy= -0.676530356595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1067890E-03 (-0.3596269E-04) number of electron 560.0000013 magnetization augmentation part 35.1605670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 1.0315 1.9927 free energy = -0.676530249806E+03 energy without entropy= -0.676530249806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1880649E-04 (-0.2355787E-04) number of electron 560.0000013 magnetization augmentation part 35.1605918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.3825 1.0052 1.0052 free energy = -0.676530231000E+03 energy without entropy= -0.676530231000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1954126E-05 (-0.4270350E-05) number of electron 560.0000013 magnetization augmentation part 35.1605918 magnetization free energy = -0.676530229046E+03 energy without entropy= -0.676530229046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4393 2 -35.4393 3 -35.1725 4 -35.1725 5 -35.0961 6 -35.0961 7 -35.0961 8 -35.0961 9 -39.3082 10 -39.7198 11 -39.1106 12 -39.1106 13 -38.9709 14 -38.9709 15 -38.9709 16 -38.9709 17 -95.0374 18 -95.0374 19 -95.0374 20 -95.0374 21 -94.8686 22 -94.8686 23 -94.8686 24 -94.8686 25 -93.9049 26 -93.9049 27 -93.5409 28 -93.5409 29 -93.3221 30 -93.3221 31 -93.3221 32 -93.3221 33 -74.4008 34 -74.4008 35 -74.4008 36 -74.4008 37 -74.5137 38 -74.5137 39 -74.5137 40 -74.5137 41 -74.5614 42 -74.5614 43 -74.5614 44 -74.5614 45 -74.6537 46 -74.6537 47 -74.6537 48 -74.6537 49 -74.5764 50 -74.5764 51 -74.5764 52 -74.5764 53 -74.5388 54 -74.5388 55 -74.5388 56 -74.5388 57 -74.5919 58 -74.5919 59 -74.5919 60 -74.5919 61 -74.1719 62 -74.1719 63 -74.1719 64 -74.1719 65 -75.9261 66 -75.9261 67 -75.4432 68 -75.4432 69 -75.3014 70 -75.3014 71 -75.3014 72 -75.3014 73 -74.8811 74 -74.8811 75 -74.8811 76 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5.52063 4.49471 -0.043801 0.046906 0.001344 7.44264 2.76936 4.54347 -0.043801 -0.046906 0.001344 11.22347 2.76936 4.86927 0.043801 -0.046906 -0.001344 16.74004 2.75891 9.27126 -0.024693 0.063266 0.029386 21.44075 2.75891 0.04395 0.024693 0.063266 -0.029386 11.68341 5.53108 0.09272 0.024693 -0.063266 -0.029386 6.98270 5.53108 9.32002 -0.024693 -0.063266 0.029386 3.84826 0.00000 2.58838 0.024699 -0.000000 0.001899 14.81785 0.00000 6.82435 -0.024699 -0.000000 -0.001899 2.10169 0.00000 5.82284 0.010504 -0.000000 -0.024872 16.56442 0.00000 3.58990 -0.010504 -0.000000 0.024872 22.87713 6.48556 1.21988 0.042623 -0.002415 -0.017256 15.30366 6.48556 8.09533 -0.042623 -0.002415 0.017256 5.54632 1.80443 8.14409 -0.042623 0.002415 0.017256 13.11980 1.80443 1.26865 0.042623 0.002415 -0.017256 20.13308 3.81012 8.61828 -0.065033 0.008160 0.004511 18.04771 3.81012 0.69693 0.065033 0.008160 -0.004511 8.29037 4.47987 0.74570 0.065033 -0.008160 -0.004511 10.37575 4.47987 8.66704 -0.065033 -0.008160 0.004511 20.57074 4.47653 3.86820 -0.049683 -0.005742 0.010310 17.61005 4.47653 5.44701 0.049683 -0.005742 -0.010310 7.85272 3.81347 5.49578 0.049683 0.005742 -0.010310 10.81340 3.81347 3.91696 -0.049683 0.005742 0.010310 20.42454 5.24373 6.16884 -0.065464 -0.034367 -0.017060 17.75625 5.24373 3.14638 0.065464 -0.034367 0.017060 7.99891 3.04626 3.19514 0.065464 0.034367 0.017060 10.66720 3.04626 6.21760 -0.065464 0.034367 -0.017060 20.55019 6.87434 4.35475 -0.086068 -0.000252 -0.048813 17.63060 6.87434 4.96046 0.086068 -0.000252 0.048813 7.87327 1.41565 5.00923 0.086068 0.000252 0.048813 10.79285 1.41565 4.40351 -0.086068 0.000252 -0.048813 20.07565 1.41957 9.11460 -0.005779 -0.006638 -0.012192 18.10514 1.41957 0.20062 0.005779 -0.006638 0.012192 8.34780 6.87042 0.24938 0.005779 0.006638 0.012192 10.31831 6.87042 9.16336 -0.005779 0.006638 -0.012192 20.92026 3.06497 1.41754 -0.026080 -0.014067 0.012712 17.26053 3.06497 7.89767 0.026080 -0.014067 -0.012712 7.50320 5.22502 7.94643 0.026080 0.014067 -0.012712 11.16292 5.22502 1.46631 -0.026080 0.014067 0.012712 22.46986 5.56844 4.91989 0.102810 -0.068748 -0.005444 15.71093 5.56844 4.39532 -0.102810 -0.068748 0.005444 5.95359 2.72155 4.44408 -0.102810 0.068748 0.005444 12.71253 2.72155 4.96865 0.102810 0.068748 -0.005444 3.39683 2.71536 0.15542 0.063117 -0.023278 0.008672 15.26929 2.71536 9.25732 -0.063117 -0.023278 -0.008672 25.02663 5.57463 9.20856 -0.063117 0.023278 -0.008672 13.15416 5.57463 0.10666 0.063117 0.023278 0.008672 0.68043 0.00000 2.20118 0.072540 -0.000000 -0.048250 17.98569 0.00000 7.21155 -0.072540 -0.000000 0.048250 9.66215 0.00000 6.78377 -0.018478 -0.000000 0.007538 9.00397 0.00000 2.62896 0.018478 -0.000000 -0.007538 3.57196 2.90167 6.17581 0.040537 0.022352 0.025210 15.09416 2.90167 3.23693 -0.040537 0.022352 -0.025210 24.85150 5.38833 3.18817 -0.040537 -0.022352 -0.025210 13.32929 5.38833 6.12705 0.040537 -0.022352 0.025210 19.87398 5.93775 1.48264 0.010854 0.017024 0.025226 18.30681 5.93775 7.83258 -0.010854 0.017024 -0.025226 8.54947 2.35225 7.88134 -0.010854 -0.017024 -0.025226 10.11664 2.35225 1.53140 0.010854 -0.017024 0.025226 19.31127 2.27081 6.26805 0.029577 -0.006720 -0.023891 18.86952 2.27081 3.04716 -0.029577 -0.006720 0.023891 9.11218 6.01918 3.09593 -0.029577 0.006720 0.023891 9.55393 6.01918 6.31681 0.029577 0.006720 -0.023891 3.54031 3.07511 3.23624 -0.027538 0.005534 -0.011596 15.12580 3.07511 6.17650 0.027538 0.005534 0.011596 24.88314 5.21489 6.12773 0.027538 -0.005534 0.011596 13.29765 5.21489 3.18748 -0.027538 -0.005534 -0.011596 11.97702 0.00000 7.93758 0.022568 -0.000000 0.014755 6.68910 0.00000 1.47516 -0.022568 -0.000000 -0.014755 1.67307 0.00000 2.25337 -0.027136 -0.000000 -0.061398 16.99304 0.00000 7.15937 0.027136 -0.000000 0.061398 0.39738 0.00000 3.13833 0.056582 -0.000000 -0.044993 18.26874 0.00000 6.27441 -0.056582 -0.000000 0.044993 10.58409 0.00000 7.20289 -0.021307 -0.000000 -0.107376 8.08203 0.00000 2.20984 0.021307 -0.000000 0.107376 9.04470 0.00000 7.53718 0.074163 -0.000000 -0.038474 9.62141 0.00000 1.87556 -0.074163 -0.000000 0.038474 4.21999 2.55120 6.85917 0.022050 0.004370 0.003745 14.44612 2.55120 2.55357 -0.022050 0.004370 -0.003745 24.20346 5.73879 2.50481 -0.022050 -0.004370 -0.003745 13.97733 5.73879 6.81041 0.022050 -0.004370 0.003745 3.02117 2.12774 5.92345 -0.040054 -0.049555 -0.031883 15.64495 2.12774 3.48929 0.040054 -0.049555 0.031883 25.40228 6.16225 3.44053 0.040054 0.049555 0.031883 12.77851 6.16225 5.87468 -0.040054 0.049555 -0.031883 20.84781 6.04032 1.32190 0.068978 -0.039938 -0.035061 17.33298 6.04032 7.99332 -0.068978 -0.039938 0.035061 7.57564 2.24967 8.04208 -0.068978 0.039938 0.035061 11.09048 2.24967 1.37066 0.068978 0.039938 -0.035061 19.68922 6.49434 2.26742 0.001747 0.060156 0.021313 18.49157 6.49434 7.04780 -0.001747 0.060156 -0.021313 8.73423 1.79565 7.09656 -0.001747 -0.060156 -0.021313 9.93189 1.79565 2.31618 0.001747 -0.060156 0.021313 20.16424 1.84934 6.03353 0.000830 0.008373 -0.032488 18.01655 1.84934 3.28168 -0.000830 0.008373 0.032488 8.25921 6.44065 3.33044 -0.000830 -0.008373 0.032488 10.40690 6.44065 6.08229 0.000830 -0.008373 -0.032488 18.92160 1.69152 6.95832 0.033784 -0.025344 -0.028095 19.25919 1.69152 2.35689 -0.033784 -0.025344 0.028095 9.50185 6.59847 2.40566 -0.033784 0.025344 0.028095 9.16426 6.59847 7.00708 0.033784 0.025344 -0.028095 3.67036 2.10089 3.16101 0.020101 -0.029402 -0.000046 14.99576 2.10089 6.25173 -0.020101 -0.029402 0.000046 24.75309 6.18910 6.20297 -0.020101 0.029402 0.000046 13.42770 6.18910 3.11225 0.020101 0.029402 -0.000046 22.21929 3.24994 2.63577 0.005617 0.037434 -0.003572 15.96150 3.24994 6.67945 -0.005617 0.037434 0.003572 6.20416 5.04006 6.72821 -0.005617 -0.037434 0.003572 12.46196 5.04006 2.68453 0.005617 -0.037434 -0.003572 12.90735 0.00000 7.59306 0.019032 -0.000000 -0.007548 5.75877 0.00000 1.81968 -0.019032 -0.000000 0.007548 12.00435 0.00000 8.91713 -0.004065 -0.000000 0.050213 6.66176 0.00000 0.49561 0.004065 -0.000000 -0.050213 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5531097494 eV energy without entropy= -688.5531097494 energy(sigma->0) = -688.55310975 d Force = 0.6958871E-02[ 0.618E-02, 0.774E-02] d Energy = 0.7127230E-02-0.168E-03 d Force = 0.3986114E+01[ 0.399E+01, 0.399E+01] d Ewald = 0.3241215E+01 0.745E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007127 1 .order -0.007119 -0.007919 -0.006320 (g-gl).g = 0.277E-01 g.g = 0.372E-01 gl.gl = 0.537E-01 g(Force) = 0.356E-01 g(Stress)= 0.152E-02 ortho = 0.699E-02 gamma = 0.51538 trial = 0.19424 opt step = 0.77696 (harmonic = 0.96191) maximal distance =0.01851807 next E = -688.565589 (d E = -0.01961) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3225106E-02 (-0.5017017E+00) number of electron 560.0000015 magnetization augmentation part 35.1603676 magnetization free energy = -0.676533456106E+03 energy without entropy= -0.676533456106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9989330E-02 (-0.1223029E-01) number of electron 560.0000015 magnetization augmentation part 35.1511503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.676543445436E+03 energy without entropy= -0.676543445436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9764027E-03 (-0.3200822E-03) number of electron 560.0000015 magnetization augmentation part 35.1448922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 1.0334 1.9892 free energy = -0.676542469033E+03 energy without entropy= -0.676542469033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1795258E-03 (-0.2149592E-03) number of electron 560.0000015 magnetization augmentation part 35.1447947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 2.3854 1.0043 1.0043 free energy = -0.676542289507E+03 energy without entropy= -0.676542289507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1563536E-04 (-0.3918150E-04) number of electron 560.0000015 magnetization augmentation part 35.1464351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.5913 1.0844 1.0844 0.7970 free energy = -0.676542273872E+03 energy without entropy= -0.676542273872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1468114E-05 (-0.6867008E-05) number of electron 560.0000015 magnetization augmentation part 35.1464351 magnetization free energy = -0.676542272404E+03 energy without entropy= -0.676542272404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4502 2 -35.4502 3 -35.1706 4 -35.1706 5 -35.0946 6 -35.0946 7 -35.0946 8 -35.0946 9 -39.3155 10 -39.7243 11 -39.1090 12 -39.1091 13 -38.9787 14 -38.9787 15 -38.9787 16 -38.9787 17 -95.0558 18 -95.0558 19 -95.0558 20 -95.0558 21 -94.8792 22 -94.8792 23 -94.8792 24 -94.8792 25 -93.9080 26 -93.9080 27 -93.5405 28 -93.5405 29 -93.3188 30 -93.3188 31 -93.3188 32 -93.3188 33 -74.4225 34 -74.4225 35 -74.4225 36 -74.4225 37 -74.5174 38 -74.5174 39 -74.5174 40 -74.5174 41 -74.5683 42 -74.5683 43 -74.5683 44 -74.5683 45 -74.6701 46 -74.6701 47 -74.6701 48 -74.6701 49 -74.5717 50 -74.5717 51 -74.5717 52 -74.5717 53 -74.5506 54 -74.5506 55 -74.5506 56 -74.5506 57 -74.6138 58 -74.6138 59 -74.6138 60 -74.6138 61 -74.1732 62 -74.1732 63 -74.1732 64 -74.1732 65 -75.9124 66 -75.9124 67 -75.4452 68 -75.4452 69 -75.3031 70 -75.3031 71 -75.3031 72 -75.3031 73 -74.8745 74 -74.8745 75 -74.8745 76 -74.8745 77 -75.1932 78 -75.1932 79 -75.1932 80 -75.1932 81 -75.1315 82 -75.1315 83 -75.1315 84 -75.1315 85 -75.2889 86 -75.2889 87 -39.0785 88 -39.0785 89 -39.7181 90 -39.7181 91 -38.3019 92 -38.3019 93 -39.6275 94 -39.6275 95 -38.4318 96 -38.4319 97 -38.4318 98 -38.4319 99 -38.9907 100 -38.9907 101 -38.9907 102 -38.9907 103 -38.1647 104 -38.1647 105 -38.1647 106 -38.1647 107 -38.7438 108 -38.7438 109 -38.7438 110 -38.7438 111 -38.8727 112 -38.8727 113 -38.8727 114 -38.8727 115 -38.8918 116 -38.8918 117 -38.8918 118 -38.8918 119 -38.7189 120 -38.7189 121 -38.7189 122 -38.7189 123 -38.3443 124 -38.3442 125 -38.3443 126 -38.3442 127 -38.7696 128 -38.7696 129 -38.9615 130 -38.9615 E-fermi : -0.3490 XC(G=0): -8.5013 alpha+bet : -7.6579 Fermi energy: -0.3490403432 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1687 2.00000 2 -28.1687 2.00000 3 -27.9040 2.00000 4 -27.9039 2.00000 5 -27.8246 2.00000 6 -27.8246 2.00000 7 -27.8179 2.00000 8 -27.8179 2.00000 9 -23.4584 2.00000 10 -23.4490 2.00000 11 -23.3924 2.00000 12 -23.3897 2.00000 13 -23.2709 2.00000 14 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1.68707 6.95884 0.018632 -0.024917 -0.023006 19.25305 1.68707 2.34767 -0.018632 -0.024917 0.023006 9.49240 6.60094 2.39935 -0.018632 0.024917 0.023006 9.17720 6.60094 7.01053 0.018632 0.024917 -0.023006 3.67176 2.09826 3.16044 0.016678 0.006031 0.004840 14.99785 2.09826 6.24944 -0.016678 0.006031 -0.004840 24.75849 6.18974 6.19776 -0.016678 -0.006031 -0.004840 13.43240 6.18974 3.10875 0.016678 -0.006031 0.004840 22.22644 3.24846 2.62862 0.067452 0.023686 0.036428 15.96444 3.24846 6.67789 -0.067452 0.023686 -0.036428 6.20380 5.03954 6.72957 -0.067452 -0.023686 -0.036428 12.46580 5.03954 2.68030 0.067452 -0.023686 0.036428 12.91157 0.00000 7.59318 0.047729 -0.000000 -0.007156 5.75803 0.00000 1.81670 -0.047729 -0.000000 0.007156 12.00732 0.00000 8.91606 -0.000639 -0.000000 0.066979 6.66228 0.00000 0.49382 0.000639 -0.000000 -0.066979 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5647334597 eV energy without entropy= -688.5647334597 energy(sigma->0) = -688.56473346 d Force = 0.1137985E-01[ 0.422E-02, 0.185E-01] d Energy = 0.1162371E-01-0.244E-03 d Force = 0.1195883E+02[ 0.120E+02, 0.120E+02] d Ewald = 0.9729132E+01 0.223E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.2522658E-02 (-0.1190175E+00) number of electron 560.0000017 magnetization augmentation part 35.1403536 magnetization free energy = -0.676544796529E+03 energy without entropy= -0.676544796529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2051396E-02 (-0.2762992E-02) number of electron 560.0000017 magnetization augmentation part 35.1482797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 0.9892 free energy = -0.676546847925E+03 energy without entropy= -0.676546847925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2267344E-03 (-0.7392722E-04) number of electron 560.0000017 magnetization augmentation part 35.1508337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 1.0871 1.5776 free energy = -0.676546621191E+03 energy without entropy= -0.676546621191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5357805E-04 (-0.3392497E-04) number of electron 560.0000017 magnetization augmentation part 35.1502359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.1187 0.9969 0.9969 free energy = -0.676546567613E+03 energy without entropy= -0.676546567613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2717075E-05 (-0.5357078E-05) number of electron 560.0000017 magnetization augmentation part 35.1502359 magnetization free energy = -0.676546570330E+03 energy without entropy= -0.676546570330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4530 2 -35.4530 3 -35.1714 4 -35.1714 5 -35.0939 6 -35.0939 7 -35.0939 8 -35.0939 9 -39.3102 10 -39.7284 11 -39.1010 12 -39.1010 13 -38.9760 14 -38.9760 15 -38.9760 16 -38.9760 17 -95.0524 18 -95.0524 19 -95.0524 20 -95.0524 21 -94.8787 22 -94.8787 23 -94.8787 24 -94.8787 25 -93.9097 26 -93.9097 27 -93.5443 28 -93.5443 29 -93.3184 30 -93.3184 31 -93.3184 32 -93.3184 33 -74.4207 34 -74.4207 35 -74.4207 36 -74.4207 37 -74.5108 38 -74.5108 39 -74.5108 40 -74.5108 41 -74.5642 42 -74.5642 43 -74.5642 44 -74.5642 45 -74.6709 46 -74.6709 47 -74.6709 48 -74.6709 49 -74.5719 50 -74.5719 51 -74.5719 52 -74.5719 53 -74.5404 54 -74.5404 55 -74.5404 56 -74.5404 57 -74.6120 58 -74.6120 59 -74.6120 60 -74.6120 61 -74.1836 62 -74.1837 63 -74.1836 64 -74.1837 65 -75.9097 66 -75.9097 67 -75.4406 68 -75.4406 69 -75.2965 70 -75.2965 71 -75.2965 72 -75.2965 73 -74.8703 74 -74.8703 75 -74.8703 76 -74.8703 77 -75.1955 78 -75.1955 79 -75.1955 80 -75.1955 81 -75.1284 82 -75.1284 83 -75.1284 84 -75.1284 85 -75.2826 86 -75.2826 87 -39.0875 88 -39.0875 89 -39.7221 90 -39.7221 91 -38.2954 92 -38.2954 93 -39.6121 94 -39.6121 95 -38.4214 96 -38.4214 97 -38.4214 98 -38.4214 99 -38.9681 100 -38.9682 101 -38.9681 102 -38.9682 103 -38.1639 104 -38.1639 105 -38.1639 106 -38.1639 107 -38.7387 108 -38.7387 109 -38.7387 110 -38.7387 111 -38.8737 112 -38.8737 113 -38.8737 114 -38.8737 115 -38.8962 116 -38.8961 117 -38.8962 118 -38.8961 119 -38.7166 120 -38.7166 121 -38.7166 122 -38.7166 123 -38.3545 124 -38.3544 125 -38.3545 126 -38.3544 127 -38.7605 128 -38.7605 129 -38.9509 130 -38.9509 E-fermi : -0.3485 XC(G=0): -8.5025 alpha+bet : -7.6600 Fermi energy: -0.3485198482 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1711 2.00000 2 -28.1711 2.00000 3 -27.9045 2.00000 4 -27.9045 2.00000 5 -27.8236 2.00000 6 -27.8236 2.00000 7 -27.8169 2.00000 8 -27.8169 2.00000 9 -23.4592 2.00000 10 -23.4498 2.00000 11 -23.3929 2.00000 12 -23.3902 2.00000 13 -23.2719 2.00000 14 -23.2653 2.00000 15 -23.2108 2.00000 16 -23.2055 2.00000 17 -20.6293 2.00000 18 -20.6206 2.00000 19 -20.3502 2.00000 20 -20.3353 2.00000 21 -20.0059 2.00000 22 -20.0027 2.00000 23 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9.20037 0.036537 0.001595 0.003343 13.16186 5.56936 0.10007 -0.036537 0.001595 -0.003343 0.68875 0.00000 2.19913 0.016753 -0.000000 -0.036945 17.98128 0.00000 7.20750 -0.016753 -0.000000 0.036945 9.66969 0.00000 6.77733 -0.059790 -0.000000 -0.158643 9.00035 0.00000 2.62930 0.059790 -0.000000 0.158643 3.57105 2.89981 6.17485 -0.018771 0.036999 -0.034682 15.09898 2.89981 3.23178 0.018771 0.036999 0.034682 24.86057 5.38559 3.17868 0.018771 -0.036999 0.034682 13.33264 5.38559 6.12176 -0.018771 -0.036999 -0.034682 19.88567 5.93936 1.47836 0.071958 0.007241 0.034354 18.30754 5.93936 7.82208 -0.071958 0.007241 -0.034354 8.54595 2.34604 7.87518 -0.071958 -0.007241 -0.034354 10.12409 2.34604 1.53145 0.071958 -0.007241 0.034354 19.31954 2.26603 6.26162 0.011791 -0.006220 -0.012828 18.87367 2.26603 3.03882 -0.011791 -0.006220 0.012828 9.11209 6.01938 3.09191 -0.011791 0.006220 0.012828 9.55795 6.01938 6.31472 0.011791 0.006220 -0.012828 3.54060 3.07154 3.23681 -0.040253 -0.021575 -0.031946 15.12943 3.07154 6.16982 0.040253 -0.021575 0.031946 24.89102 5.21386 6.11673 0.040253 0.021575 0.031946 13.30219 5.21386 3.18372 -0.040253 0.021575 -0.031946 11.98296 0.00000 7.93500 -0.008122 -0.000000 0.008528 6.68708 0.00000 1.47163 0.008122 -0.000000 -0.008528 1.68064 0.00000 2.24189 0.012623 -0.000000 -0.061581 16.98940 0.00000 7.16474 -0.012623 -0.000000 0.061581 0.41660 0.00000 3.13978 0.055948 -0.000000 -0.058683 18.25344 0.00000 6.26686 -0.055948 -0.000000 0.058683 10.59063 0.00000 7.18817 0.077499 -0.000000 -0.025247 8.07941 0.00000 2.21847 -0.077499 -0.000000 0.025247 9.05651 0.00000 7.53112 0.015626 -0.000000 0.058796 9.61352 0.00000 1.87551 -0.015626 -0.000000 -0.058796 4.21763 2.55057 6.85744 0.056106 -0.027426 0.049913 14.45241 2.55057 2.54919 -0.056106 -0.027426 -0.049913 24.21400 5.73483 2.49610 -0.056106 0.027426 -0.049913 13.97922 5.73483 6.80434 0.056106 0.027426 0.049913 3.01788 2.12709 5.92187 -0.017275 -0.033817 -0.020578 15.65216 2.12709 3.48477 0.017275 -0.033817 0.020578 25.41375 6.15831 3.43167 0.017275 0.033817 0.020578 12.77946 6.15831 5.86877 -0.017275 0.033817 -0.020578 20.86145 6.03370 1.31217 -0.014620 -0.030046 -0.009273 17.33177 6.03370 7.98827 0.014620 -0.030046 0.009273 7.57018 2.25170 8.04137 0.014620 0.030046 0.009273 11.09986 2.25170 1.36526 -0.014620 0.030046 -0.009273 19.70883 6.49177 2.26882 0.027600 0.034008 -0.007300 18.48438 6.49177 7.03162 -0.027600 0.034008 0.007300 8.72279 1.79363 7.08472 -0.027600 -0.034008 0.007300 9.94724 1.79363 2.32192 0.027600 -0.034008 -0.007300 20.16993 1.84682 6.01667 0.034822 0.007947 -0.051372 18.02328 1.84682 3.28377 -0.034822 0.007947 0.051372 8.26169 6.43858 3.33687 -0.034822 -0.007947 0.051372 10.40835 6.43858 6.06977 0.034822 -0.007947 -0.051372 18.94384 1.68456 6.95717 0.010451 -0.027012 -0.016399 19.24937 1.68456 2.34327 -0.010451 -0.027012 0.016399 9.48778 6.60084 2.39636 -0.010451 0.027012 0.016399 9.18225 6.60084 7.01027 0.010451 0.027012 -0.016399 3.67230 2.09679 3.15962 0.010355 0.009265 0.001953 14.99774 2.09679 6.24702 -0.010355 0.009265 -0.001953 24.75933 6.18861 6.19392 -0.010355 -0.009265 -0.001953 13.43388 6.18861 3.10652 0.010355 -0.009265 0.001953 22.22915 3.24743 2.62513 0.020394 0.026986 0.009816 15.96406 3.24743 6.67531 -0.020394 0.026986 -0.009816 6.20247 5.03798 6.72841 -0.020394 -0.026986 -0.009816 12.46757 5.03798 2.67823 0.020394 -0.026986 0.009816 12.91315 0.00000 7.59154 0.040267 -0.000000 -0.002063 5.75689 0.00000 1.81510 -0.040267 -0.000000 0.002063 12.00783 0.00000 8.91455 -0.000956 -0.000000 0.046865 6.66220 0.00000 0.49208 0.000956 -0.000000 -0.046865 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5743201503 eV energy without entropy= -688.5743201503 energy(sigma->0) = -688.57432015 d Force = 0.8717803E-02[ 0.748E-02, 0.995E-02] d Energy = 0.9586691E-02-0.869E-03 d Force =-0.1090200E+01[-0.109E+01,-0.109E+01] d Ewald = 0.1238934E+01-0.233E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009587 1 .order -0.009597 -0.010856 -0.008338 (g-gl).g = 0.382E-01 g.g = 0.386E-01 gl.gl = 0.372E-01 g(Force) = 0.347E-01 g(Stress)= 0.387E-02 ortho = 0.719E-02 gamma = 1.02853 trial = 0.23612 opt step = 0.94448 (harmonic = 1.01794) maximal distance =0.02616013 next E = -688.588135 (d E = -0.02340) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1805173E-01 (-0.1069258E+01) number of electron 560.0000026 magnetization augmentation part 35.1302089 magnetization free energy = -0.676528515884E+03 energy without entropy= -0.676528515884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1825243E-01 (-0.2472289E-01) number of electron 560.0000026 magnetization augmentation part 35.1539512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 0.9884 free energy = -0.676546768310E+03 energy without entropy= -0.676546768310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2034476E-02 (-0.6507474E-03) number of electron 560.0000026 magnetization augmentation part 35.1605634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 1.0832 1.5925 free energy = -0.676544733834E+03 energy without entropy= -0.676544733834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4912154E-03 (-0.3113578E-03) number of electron 560.0000026 magnetization augmentation part 35.1586009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 2.1021 0.9979 0.9979 free energy = -0.676544242618E+03 energy without entropy= -0.676544242618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.9476971E-05 (-0.4836186E-04) number of electron 560.0000026 magnetization augmentation part 35.1561267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.3059 1.0989 1.0989 0.8533 free energy = -0.676544252095E+03 energy without entropy= -0.676544252095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1068411E-04 (-0.1051582E-04) number of electron 560.0000026 magnetization augmentation part 35.1559940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 2.3771 1.2609 1.2609 0.9437 0.9437 free energy = -0.676544262780E+03 energy without entropy= -0.676544262780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.2753877E-06 (-0.1057488E-05) number of electron 560.0000026 magnetization augmentation part 35.1559940 magnetization free energy = -0.676544263055E+03 energy without entropy= -0.676544263055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4586 2 -35.4586 3 -35.1753 4 -35.1753 5 -35.0908 6 -35.0908 7 -35.0908 8 -35.0908 9 -39.2905 10 -39.7441 11 -39.0747 12 -39.0747 13 -38.9661 14 -38.9661 15 -38.9661 16 -38.9661 17 -95.0415 18 -95.0415 19 -95.0415 20 -95.0415 21 -94.8777 22 -94.8777 23 -94.8777 24 -94.8777 25 -93.9145 26 -93.9145 27 -93.5544 28 -93.5544 29 -93.3166 30 -93.3166 31 -93.3166 32 -93.3166 33 -74.4171 34 -74.4171 35 -74.4171 36 -74.4171 37 -74.4897 38 -74.4897 39 -74.4897 40 -74.4897 41 -74.5525 42 -74.5525 43 -74.5525 44 -74.5525 45 -74.6686 46 -74.6686 47 -74.6686 48 -74.6686 49 -74.5689 50 -74.5689 51 -74.5689 52 -74.5689 53 -74.5109 54 -74.5109 55 -74.5109 56 -74.5109 57 -74.6083 58 -74.6083 59 -74.6083 60 -74.6083 61 -74.2166 62 -74.2166 63 -74.2166 64 -74.2166 65 -75.8998 66 -75.8998 67 -75.4257 68 -75.4257 69 -75.2762 70 -75.2762 71 -75.2762 72 -75.2762 73 -74.8548 74 -74.8548 75 -74.8548 76 -74.8548 77 -75.2002 78 -75.2002 79 -75.2002 80 -75.2002 81 -75.1179 82 -75.1179 83 -75.1179 84 -75.1179 85 -75.2646 86 -75.2646 87 -39.1134 88 -39.1134 89 -39.7349 90 -39.7349 91 -38.2745 92 -38.2745 93 -39.5662 94 -39.5662 95 -38.3897 96 -38.3898 97 -38.3897 98 -38.3898 99 -38.9005 100 -38.9006 101 -38.9005 102 -38.9006 103 -38.1613 104 -38.1613 105 -38.1613 106 -38.1613 107 -38.7204 108 -38.7205 109 -38.7204 110 -38.7205 111 -38.8746 112 -38.8746 113 -38.8746 114 -38.8746 115 -38.9068 116 -38.9069 117 -38.9068 118 -38.9069 119 -38.7079 120 -38.7079 121 -38.7079 122 -38.7079 123 -38.3855 124 -38.3855 125 -38.3855 126 -38.3855 127 -38.7354 128 -38.7354 129 -38.9215 130 -38.9215 E-fermi : -0.3410 XC(G=0): -8.5060 alpha+bet : -7.6664 Fermi energy: -0.3409749495 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1765 2.00000 2 -28.1765 2.00000 3 -27.9087 2.00000 4 -27.9087 2.00000 5 -27.8208 2.00000 6 -27.8208 2.00000 7 -27.8141 2.00000 8 -27.8141 2.00000 9 -23.4600 2.00000 10 -23.4506 2.00000 11 -23.3932 2.00000 12 -23.3905 2.00000 13 -23.2758 2.00000 14 -23.2694 2.00000 15 -23.2156 2.00000 16 -23.2104 2.00000 17 -20.6373 2.00000 18 -20.6286 2.00000 19 -20.3231 2.00000 20 -20.3075 2.00000 21 -19.9775 2.00000 22 -19.9748 2.00000 23 -19.9702 2.00000 24 -19.9534 2.00000 25 -19.8914 2.00000 26 -19.8846 2.00000 27 -19.8798 2.00000 28 -19.8712 2.00000 29 -19.8076 2.00000 30 -19.8006 2.00000 31 -19.7943 2.00000 32 -19.7931 2.00000 33 -19.7519 2.00000 34 -19.7466 2.00000 35 -19.6359 2.00000 36 -19.6283 2.00000 37 -19.5159 2.00000 38 -19.5126 2.00000 39 -19.3115 2.00000 40 -19.2738 2.00000 41 -19.2391 2.00000 42 -19.2286 2.00000 43 -19.2043 2.00000 44 -19.1996 2.00000 45 -19.1935 2.00000 46 -19.1823 2.00000 47 -19.1752 2.00000 48 -19.1568 2.00000 49 -19.1454 2.00000 50 -19.1285 2.00000 51 -19.1040 2.00000 52 -19.0979 2.00000 53 -19.0777 2.00000 54 -19.0598 2.00000 55 -19.0125 2.00000 56 -19.0113 2.00000 57 -18.9984 2.00000 58 -18.9941 2.00000 59 -18.9768 2.00000 60 -18.9730 2.00000 61 -18.9535 2.00000 62 -18.9343 2.00000 63 -13.5443 2.00000 64 -13.5435 2.00000 65 -13.0808 2.00000 66 -13.0808 2.00000 67 -13.0408 2.00000 68 -13.0392 2.00000 69 -12.9184 2.00000 70 -12.9176 2.00000 71 -11.6900 2.00000 72 -11.6899 2.00000 73 -11.6754 2.00000 74 -11.6733 2.00000 75 -11.6468 2.00000 76 -11.6467 2.00000 77 -11.4417 2.00000 78 -11.4380 2.00000 79 -11.4183 2.00000 80 -11.4163 2.00000 81 -11.4104 2.00000 82 -11.4059 2.00000 83 -11.3991 2.00000 84 -11.3946 2.00000 85 -11.3612 2.00000 86 -11.3595 2.00000 87 -11.3276 2.00000 88 -11.3259 2.00000 89 -11.3165 2.00000 90 -11.3163 2.00000 91 -11.3129 2.00000 92 -11.3081 2.00000 93 -11.2967 2.00000 94 -11.2953 2.00000 95 -9.5974 2.00000 96 -9.4216 2.00000 97 -9.3552 2.00000 98 -9.2878 2.00000 99 -9.1780 2.00000 100 -8.9897 2.00000 101 -8.9891 2.00000 102 -8.8586 2.00000 103 -8.4279 2.00000 104 -8.4042 2.00000 105 -8.2510 2.00000 106 -8.2276 2.00000 107 -7.9246 2.00000 108 -7.8980 2.00000 109 -7.8860 2.00000 110 -7.8575 2.00000 111 -7.7751 2.00000 112 -7.7612 2.00000 113 -7.6975 2.00000 114 -7.6920 2.00000 115 -7.6560 2.00000 116 -7.6475 2.00000 117 -7.6279 2.00000 118 -7.6159 2.00000 119 -7.5852 2.00000 120 -7.5580 2.00000 121 -7.4802 2.00000 122 -7.4228 2.00000 123 -7.4160 2.00000 124 -7.3111 2.00000 125 -7.1888 2.00000 126 -7.1164 2.00000 127 -7.0776 2.00000 128 -7.0475 2.00000 129 -6.9179 2.00000 130 -6.8449 2.00000 131 -6.7275 2.00000 132 -6.7204 2.00000 133 -6.7193 2.00000 134 -6.6826 2.00000 135 -6.6742 2.00000 136 -6.6006 2.00000 137 -6.5553 2.00000 138 -6.4752 2.00000 139 -6.4296 2.00000 140 -6.3894 2.00000 141 -6.3706 2.00000 142 -6.3517 2.00000 143 -6.2693 2.00000 144 -6.2596 2.00000 145 -6.1259 2.00000 146 -6.1039 2.00000 147 -5.9401 2.00000 148 -5.8887 2.00000 149 -5.6393 2.00000 150 -5.6352 2.00000 151 -5.4964 2.00000 152 -5.4547 2.00000 153 -5.4464 2.00000 154 -5.4039 2.00000 155 -5.0999 2.00000 156 -5.0308 2.00000 157 -5.0241 2.00000 158 -4.8362 2.00000 159 -4.8140 2.00000 160 -4.7640 2.00000 161 -4.7552 2.00000 162 -4.6106 2.00000 163 -4.5852 2.00000 164 -4.5041 2.00000 165 -4.4129 2.00000 166 -4.3645 2.00000 167 -4.2247 2.00000 168 -4.2082 2.00000 169 -4.0154 2.00000 170 -3.8948 2.00000 171 -3.7390 2.00000 172 -3.7368 2.00000 173 -3.6444 2.00000 174 -3.6296 2.00000 175 -3.6211 2.00000 176 -3.6013 2.00000 177 -3.5864 2.00000 178 -3.5213 2.00000 179 -3.5147 2.00000 180 -3.4931 2.00000 181 -3.4618 2.00000 182 -3.4248 2.00000 183 -3.3767 2.00000 184 -3.3535 2.00000 185 -3.3512 2.00000 186 -3.3332 2.00000 187 -3.2827 2.00000 188 -3.2289 2.00000 189 -3.2214 2.00000 190 -3.1703 2.00000 191 -3.1383 2.00000 192 -3.1339 2.00000 193 -3.1325 2.00000 194 -3.1115 2.00000 195 -3.0773 2.00000 196 -3.0153 2.00000 197 -2.9820 2.00000 198 -2.9789 2.00000 199 -2.9529 2.00000 200 -2.9231 2.00000 201 -2.8930 2.00000 202 -2.7974 2.00000 203 -2.7678 2.00000 204 -2.7654 2.00000 205 -2.7331 2.00000 206 -2.7099 2.00000 207 -2.6851 2.00000 208 -2.6239 2.00000 209 -2.5719 2.00000 210 -2.5356 2.00000 211 -2.5323 2.00000 212 -2.4753 2.00000 213 -2.4370 2.00000 214 -2.4332 2.00000 215 -2.4323 2.00000 216 -2.4220 2.00000 217 -2.4011 2.00000 218 -2.3300 2.00000 219 -2.2148 2.00000 220 -2.1951 2.00000 221 -2.1772 2.00000 222 -2.1277 2.00000 223 -2.0847 2.00000 224 -1.9610 2.00000 225 -1.9385 2.00000 226 -1.9367 2.00000 227 -1.9155 2.00000 228 -1.8980 2.00000 229 -1.8007 2.00000 230 -1.7975 2.00000 231 -1.7637 2.00000 232 -1.7543 2.00000 233 -1.7433 2.00000 234 -1.7266 2.00000 235 -1.6957 2.00000 236 -1.6632 2.00000 237 -1.6034 2.00000 238 -1.5808 2.00000 239 -1.4706 2.00000 240 -1.4550 2.00000 241 -1.4500 2.00000 242 -1.4333 2.00000 243 -1.3604 2.00000 244 -1.3356 2.00000 245 -1.3222 2.00000 246 -1.2692 2.00000 247 -1.2400 2.00000 248 -1.2226 2.00000 249 -1.1993 2.00000 250 -1.1871 2.00000 251 -1.1564 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5.93854 7.80826 -0.022716 -0.028551 -0.030064 8.53956 2.33905 7.86559 -0.022716 0.028551 -0.030064 10.13177 2.33905 1.53130 0.022716 0.028551 0.030064 19.32487 2.26073 6.25255 0.032106 -0.022945 -0.024418 18.87530 2.26073 3.02968 -0.032106 -0.022945 0.024418 9.11088 6.01686 3.08701 -0.032106 0.022945 0.024418 9.56045 6.01686 6.30988 0.032106 0.022945 -0.024418 3.53811 3.06660 3.23441 0.122652 -0.038552 0.064681 15.13322 3.06660 6.16249 -0.122652 -0.038552 -0.064681 24.89764 5.21098 6.10516 -0.122652 0.038552 -0.064681 13.30254 5.21098 3.17708 0.122652 0.038552 0.064681 11.98652 0.00000 7.92916 -0.006617 0.000000 0.042020 6.68481 0.00000 1.46774 0.006617 0.000000 -0.042020 1.68659 0.00000 2.22931 0.108880 0.000000 -0.057922 16.98474 0.00000 7.16759 -0.108880 0.000000 0.057922 0.43498 0.00000 3.13767 0.027477 0.000000 0.034756 18.23635 0.00000 6.25922 -0.027477 0.000000 -0.034756 10.59728 0.00000 7.17145 0.035847 0.000000 -0.032703 8.07405 0.00000 2.22545 -0.035847 0.000000 0.032703 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-0.058094 18.02653 1.84385 3.28477 -0.030858 0.022345 0.058094 8.26210 6.43374 3.34210 -0.030858 -0.022345 0.058094 10.40923 6.43374 6.05480 0.030858 -0.022345 -0.058094 18.96183 1.67707 6.95216 -0.011059 -0.030904 0.000309 19.23834 1.67707 2.33008 0.011059 -0.030904 -0.000309 9.47392 6.60052 2.38741 0.011059 0.030904 -0.000309 9.19741 6.60052 7.00949 -0.011059 0.030904 0.000309 3.67393 2.09236 3.15716 -0.008785 0.019231 -0.006535 14.99740 2.09236 6.23974 0.008785 0.019231 0.006535 24.76183 6.18523 6.18241 0.008785 -0.019231 0.006535 13.43835 6.18523 3.09983 -0.008785 -0.019231 -0.006535 22.23728 3.24431 2.61466 -0.123329 0.037776 -0.071523 15.96290 3.24431 6.66758 0.123329 0.037776 0.071523 6.19847 5.03328 6.72491 0.123329 -0.037776 0.071523 12.47286 5.03328 2.67199 -0.123329 -0.037776 -0.071523 12.91787 0.00000 7.58660 0.018417 0.000000 0.012825 5.75346 0.00000 1.81029 -0.018417 0.000000 -0.012825 12.00937 0.00000 8.91002 -0.001563 0.000000 -0.012554 6.66196 0.00000 0.48687 0.001563 0.000000 0.012554 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5878451822 eV energy without entropy= -688.5878451822 energy(sigma->0) = -688.58784518 d Force = 0.1129722E-01[ 0.144E-03, 0.225E-01] d Energy = 0.1352503E-01-0.223E-02 d Force =-0.3223648E+01[-0.319E+01,-0.326E+01] d Ewald = 0.3780596E+01-0.700E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1124620E-02 (-0.1014138E+00) number of electron 560.0000029 magnetization augmentation part 35.1463345 magnetization free energy = -0.676543138159E+03 energy without entropy= -0.676543138159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1539996E-02 (-0.2381069E-02) number of electron 560.0000029 magnetization augmentation part 35.1577212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 1.0670 free energy = -0.676544678156E+03 energy without entropy= -0.676544678156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2439206E-03 (-0.7251134E-04) number of electron 560.0000029 magnetization augmentation part 35.1620321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 1.0585 1.8347 free energy = -0.676544434235E+03 energy without entropy= -0.676544434235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4351182E-04 (-0.3039039E-04) number of electron 560.0000029 magnetization augmentation part 35.1607392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2518 1.0271 1.0271 free energy = -0.676544390723E+03 energy without entropy= -0.676544390723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4896065E-05 (-0.4728815E-05) number of electron 560.0000029 magnetization augmentation part 35.1607392 magnetization free energy = -0.676544395619E+03 energy without entropy= -0.676544395619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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 = -688.5946274086 eV energy without entropy= -688.5946274086 energy(sigma->0) = -688.59462741 d Force = 0.6098135E-02[ 0.538E-02, 0.682E-02] d Energy = 0.6782226E-02-0.684E-03 d Force =-0.2284791E+01[-0.228E+01,-0.229E+01] d Ewald = 0.9593508E+00-0.324E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006782 1 .order -0.006770 -0.007616 -0.005923 (g-gl).g = 0.624E-01 g.g = 0.528E-01 gl.gl = 0.386E-01 g(Force) = 0.511E-01 g(Stress)= 0.173E-02 ortho = 0.285E-02 gamma = 1.61878 trial = 0.13263 opt step = 0.53050 (harmonic = 0.59684) maximal distance =0.02448926 next E = -688.604981 (d E = -0.01714) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2141056E-01 (-0.9116951E+00) number of electron 560.0000033 magnetization augmentation part 35.1324000 magnetization free energy = -0.676522980166E+03 energy without entropy= -0.676522980166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1380823E-01 (-0.2145072E-01) number of electron 560.0000033 magnetization augmentation part 35.1669005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0739 1.0739 free energy = -0.676536788398E+03 energy without entropy= -0.676536788398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2151255E-02 (-0.6340420E-03) number of electron 560.0000033 magnetization augmentation part 35.1791096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 1.0549 1.8598 free energy = -0.676534637143E+03 energy without entropy= -0.676534637143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3894712E-03 (-0.2746217E-03) number of electron 560.0000033 magnetization augmentation part 35.1749961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 2.2443 1.0305 1.0305 free energy = -0.676534247672E+03 energy without entropy= -0.676534247672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.2284063E-04 (-0.4186605E-04) number of electron 560.0000033 magnetization augmentation part 35.1720256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.2819 1.1722 1.1722 0.8641 free energy = -0.676534270512E+03 energy without entropy= -0.676534270512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7212759E-05 (-0.8365638E-05) number of electron 560.0000033 magnetization augmentation part 35.1720256 magnetization free energy = -0.676534277725E+03 energy without entropy= -0.676534277725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4576 2 -35.4576 3 -35.1601 4 -35.1601 5 -35.0708 6 -35.0709 7 -35.0708 8 -35.0709 9 -39.2575 10 -39.7581 11 -39.0505 12 -39.0505 13 -38.9641 14 -38.9641 15 -38.9641 16 -38.9641 17 -95.0194 18 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0.00000 327 8.2868 0.00000 328 8.3155 0.00000 329 8.3171 0.00000 330 8.4642 0.00000 331 8.5179 0.00000 332 8.5322 0.00000 333 8.5376 0.00000 334 8.5394 0.00000 335 8.6072 0.00000 336 8.6328 0.00000 337 8.6579 0.00000 338 8.6679 0.00000 339 8.6778 0.00000 340 8.6879 0.00000 341 8.7641 0.00000 342 8.7663 0.00000 343 8.7826 0.00000 344 8.7871 0.00000 345 8.8720 0.00000 346 8.8893 0.00000 347 8.9137 0.00000 348 8.9157 0.00000 349 8.9601 0.00000 350 8.9613 0.00000 351 8.9913 0.00000 352 9.0831 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1751 2.00000 2 -28.1751 2.00000 3 -27.8938 2.00000 4 -27.8938 2.00000 5 -27.8011 2.00000 6 -27.8011 2.00000 7 -27.7944 2.00000 8 -27.7943 2.00000 9 -23.4763 2.00000 10 -23.4690 2.00000 11 -23.4113 2.00000 12 -23.4070 2.00000 13 -23.2949 2.00000 14 -23.2874 2.00000 15 -23.2326 2.00000 16 -23.2285 2.00000 17 -20.6183 2.00000 18 -20.6094 2.00000 19 -20.2934 2.00000 20 -20.2769 2.00000 21 -19.9732 2.00000 22 -19.9602 2.00000 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14.99701 2.08668 6.23041 0.009449 -0.061508 0.018873 24.76465 6.17822 6.16818 0.009449 0.061508 0.018873 13.44329 6.17822 3.09135 -0.009449 0.061508 -0.018873 22.24352 3.24023 2.60022 -0.027923 -0.001332 -0.010711 15.96442 3.24023 6.65931 0.027923 -0.001332 0.010711 6.19679 5.02467 6.72153 0.027923 0.001332 0.010711 12.47589 5.02467 2.66245 -0.027923 0.001332 -0.010711 12.92393 0.00000 7.58000 -0.036464 -0.000000 0.041644 5.74875 0.00000 1.80398 0.036464 -0.000000 -0.041644 12.01112 0.00000 8.90302 -0.000759 -0.000000 -0.015508 6.66156 0.00000 0.48096 0.000759 -0.000000 0.015508 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6044335931 eV energy without entropy= -688.6044335931 energy(sigma->0) = -688.60443359 d Force = 0.9449975E-02[ 0.276E-02, 0.161E-01] d Energy = 0.9806185E-02-0.356E-03 d Force =-0.6820143E+01[-0.679E+01,-0.685E+01] d Ewald = 0.2926110E+01-0.975E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9187123E-03 (-0.1516831E+00) number of electron 560.0000031 magnetization augmentation part 35.1579737 magnetization free energy = -0.676535189225E+03 energy without entropy= -0.676535189225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2478286E-02 (-0.3642155E-02) number of electron 560.0000031 magnetization augmentation part 35.1701888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 0.9451 free energy = -0.676537667511E+03 energy without entropy= -0.676537667511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3050571E-03 (-0.9995243E-04) number of electron 560.0000031 magnetization augmentation part 35.1729364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 0.9961 1.7671 free energy = -0.676537362453E+03 energy without entropy= -0.676537362453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.5401663E-04 (-0.5638668E-04) number of electron 560.0000031 magnetization augmentation part 35.1717994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.1138 0.9719 0.9719 free energy = -0.676537308437E+03 energy without entropy= -0.676537308437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.3448084E-05 (-0.8236359E-05) number of electron 560.0000031 magnetization augmentation part 35.1717994 magnetization free energy = -0.676537311885E+03 energy without entropy= -0.676537311885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4561 2 -35.4561 3 -35.1569 4 -35.1569 5 -35.0664 6 -35.0664 7 -35.0664 8 -35.0664 9 -39.2542 10 -39.7519 11 -39.0467 12 -39.0467 13 -38.9593 14 -38.9593 15 -38.9593 16 -38.9593 17 -95.0193 18 -95.0193 19 -95.0193 20 -95.0193 21 -94.8769 22 -94.8769 23 -94.8769 24 -94.8769 25 -93.9209 26 -93.9209 27 -93.5420 28 -93.5420 29 -93.3080 30 -93.3080 31 -93.3080 32 -93.3080 33 -74.4198 34 -74.4198 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-0.006892 -0.010866 -0.011860 6.19596 5.02226 6.72117 -0.006892 0.010866 -0.011860 12.47567 5.02226 2.65932 0.006892 0.010866 0.011860 12.92436 0.00000 7.57885 -0.031306 0.000000 0.043305 5.74727 0.00000 1.80165 0.031306 0.000000 -0.043305 12.01061 0.00000 8.90134 0.000186 0.000000 -0.016483 6.66102 0.00000 0.47915 -0.000186 0.000000 0.016483 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6140809046 eV energy without entropy= -688.6140809046 energy(sigma->0) = -688.61408090 d Force = 0.9722601E-02[ 0.868E-02, 0.108E-01] d Energy = 0.9647311E-02 0.753E-04 d Force = 0.1427250E+01[ 0.144E+01, 0.142E+01] d Ewald = 0.4480671E+01-0.305E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009647 1 .order -0.009670 -0.010669 -0.008670 (g-gl).g = 0.402E-01 g.g = 0.467E-01 gl.gl = 0.528E-01 g(Force) = 0.455E-01 g(Stress)= 0.121E-02 ortho = 0.474E-02 gamma = 0.76125 trial = 0.21220 opt step = 0.84880 (harmonic = 1.13287) maximal distance =0.03073070 next E = -688.632912 (d E = -0.02848) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2215483E-01 (-0.1363049E+01) number of electron 560.0000023 magnetization augmentation part 35.1307303 magnetization free energy = -0.676515153604E+03 energy without entropy= -0.676515153604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2211979E-01 (-0.3293038E-01) number of electron 560.0000023 magnetization augmentation part 35.1679733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.676537273395E+03 energy without entropy= -0.676537273395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2804756E-02 (-0.8761559E-03) number of electron 560.0000023 magnetization augmentation part 35.1751201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 0.9986 1.7709 free energy = -0.676534468639E+03 energy without entropy= -0.676534468639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.5196366E-03 (-0.5046715E-03) number of electron 560.0000023 magnetization augmentation part 35.1712359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.1110 0.9831 0.9831 free energy = -0.676533949002E+03 energy without entropy= -0.676533949002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.1069566E-07 (-0.7422109E-04) number of electron 560.0000023 magnetization augmentation part 35.1683894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.3117 1.0952 1.0952 0.8634 free energy = -0.676533949013E+03 energy without entropy= -0.676533949013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2524017E-04 (-0.1719608E-04) number of electron 560.0000023 magnetization augmentation part 35.1685396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.4741 1.1733 1.1733 0.9819 0.9819 free energy = -0.676533974253E+03 energy without entropy= -0.676533974253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.2799999E-05 (-0.1450084E-05) number of electron 560.0000023 magnetization augmentation part 35.1685396 magnetization free energy = -0.676533977053E+03 energy without entropy= -0.676533977053E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 ---------------------------------------- Number of pair interactions contributing to vdW energy: 2909648 Edisp (eV): -12.09658 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.16633 1127.16633 1127.16633 Ewald -5002.58714 -7939.65709 -7650.27121 0.00000 -0.00000 391.62149 Hartree 6035.40469 4040.71029 4287.83561 -0.00001 -0.00004 342.49983 E(xc) -2507.55227 -2513.03204 -2511.86708 0.00007 0.00000 0.67850 Local -9242.37243 -4518.63559 -4985.56735 0.00069 0.00004 -750.76665 n-local -684.84418 -692.45707 -693.17014 0.00250 -0.00265 -1.69368 augment 155.24819 168.04312 162.48561 -0.00039 0.00012 1.92206 Kinetic 10133.57580 10341.32998 10278.22718 0.06749 0.00257 15.35365 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.14778 -13.66132 -13.86280 -0.00000 0.00000 0.44884 ------------------------------------------------------------------------------------- Total 0.89122 -0.19341 0.97616 0.00000 0.00000 0.06405 in kB 0.93209 -0.20227 1.02093 0.00000 0.00000 0.06699 external pressure = 0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1531.92 direct lattice vectors reciprocal lattice vectors 19.538315288 0.000000000 -0.139000974 0.051214814 -0.060600098 0.004684672 9.769157644 8.250811708 -0.069500487 0.000000000 0.121200196 0.000000000 -0.869800405 0.000000000 9.509026502 0.000748648 0.000000000 0.105231716 length of vectors 19.538809727 12.787383048 9.548724405 0.079481288 0.121200196 0.105234379 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 -.443E-05 0.607E+02 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6305614069 eV energy without entropy= -688.6305614069 energy(sigma->0) = -688.63056141 d Force = 0.1632851E-01[ 0.662E-02, 0.260E-01] d Energy = 0.1648050E-01-0.152E-03 d Force = 0.4367595E+01[ 0.444E+01, 0.429E+01] d Ewald = 0.1355928E+02-0.919E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8240619E-02 (-0.1765944E+00) number of electron 560.0000021 magnetization augmentation part 35.1530058 magnetization free energy = -0.676525733634E+03 energy without entropy= -0.676525733634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2849407E-02 (-0.4238756E-02) number of electron 560.0000021 magnetization augmentation part 35.1663071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 0.9515 free energy = -0.676528583041E+03 energy without entropy= -0.676528583041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3713106E-03 (-0.1160280E-03) number of electron 560.0000021 magnetization augmentation part 35.1693315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 1.0004 1.7492 free energy = -0.676528211731E+03 energy without entropy= -0.676528211731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.6709989E-04 (-0.6383810E-04) number of electron 560.0000021 magnetization augmentation part 35.1680743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.1116 0.9826 0.9826 free energy = -0.676528144631E+03 energy without entropy= -0.676528144631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.3410678E-05 (-0.9383760E-05) number of electron 560.0000021 magnetization augmentation part 35.1680743 magnetization free energy = -0.676528148041E+03 energy without entropy= -0.676528148041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4530 2 -35.4530 3 -35.1438 4 -35.1438 5 -35.0527 6 -35.0527 7 -35.0527 8 -35.0527 9 -39.2459 10 -39.7158 11 -39.0353 12 -39.0353 13 -38.9370 14 -38.9370 15 -38.9370 16 -38.9370 17 -95.0190 18 -95.0190 19 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24.76077 6.17187 6.14656 0.039041 -0.126556 -0.000124 13.44576 6.17187 3.07678 -0.039041 -0.126556 0.000124 22.24437 3.23454 2.57512 0.144483 -0.049477 0.101467 15.96216 3.23454 6.64822 -0.144483 -0.049477 -0.101467 6.19259 5.01247 6.71968 -0.144483 0.049477 -0.101467 12.47480 5.01247 2.64658 0.144483 0.049477 0.101467 12.92613 0.00000 7.57413 -0.010113 0.000000 0.049892 5.74126 0.00000 1.79213 0.010113 0.000000 -0.049892 12.00856 0.00000 8.89448 0.004271 0.000000 -0.021338 6.65883 0.00000 0.47178 -0.004271 0.000000 0.021338 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6318531382 eV energy without entropy= -688.6318531382 energy(sigma->0) = -688.63185314 d Force = 0.1161310E-02[-0.559E-04, 0.238E-02] d Energy = 0.1291731E-02-0.130E-03 d Force = 0.1612612E+01[ 0.162E+01, 0.160E+01] d Ewald = 0.4925209E+01-0.331E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9438371E-03 (-0.1108915E+00) number of electron 560.0000020 magnetization augmentation part 35.1568004 magnetization free energy = -0.676529088468E+03 energy without entropy= -0.676529088468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1843163E-02 (-0.2653465E-02) number of electron 560.0000020 magnetization augmentation part 35.1653749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 0.8863 free energy = -0.676530931631E+03 energy without entropy= -0.676530931631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2090445E-03 (-0.6411776E-04) number of electron 560.0000020 magnetization augmentation part 35.1665838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 1.0773 1.5510 free energy = -0.676530722586E+03 energy without entropy= -0.676530722586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5428649E-04 (-0.4618239E-04) number of electron 560.0000020 magnetization augmentation part 35.1660142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 2.0978 0.9722 0.9722 free energy = -0.676530668300E+03 energy without entropy= -0.676530668300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5191978E-06 (-0.7006824E-05) number of electron 560.0000020 magnetization augmentation part 35.1660142 magnetization free energy = -0.676530668819E+03 energy without entropy= -0.676530668819E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4499 2 -35.4499 3 -35.1421 4 -35.1421 5 -35.0482 6 -35.0482 7 -35.0482 8 -35.0482 9 -39.2405 10 -39.7177 11 -39.0293 12 -39.0293 13 -38.9359 14 -38.9359 15 -38.9359 16 -38.9359 17 -95.0204 18 -95.0204 19 -95.0204 20 -95.0204 21 -94.8735 22 -94.8735 23 -94.8735 24 -94.8735 25 -93.9330 26 -93.9330 27 -93.5252 28 -93.5252 29 -93.2924 30 -93.2924 31 -93.2924 32 -93.2924 33 -74.4094 34 -74.4094 35 -74.4094 36 -74.4094 37 -74.4677 38 -74.4677 39 -74.4677 40 -74.4677 41 -74.5268 42 -74.5268 43 -74.5268 44 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-.117E-03 0.372E-07 0.623E-04 ----------------------------------------------------------------------------------------------- -.144E-09 -.144E-09 -.337E-09 0.995E-13 0.544E-12 -.682E-12 0.622E-14 -.355E-14 0.711E-14 0.111E-10 0.510E-12 0.201E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22249 0.00000 3.91979 -0.013431 -0.000000 -0.019342 5.44490 0.00000 5.44393 0.013431 -0.000000 0.019342 2.94553 0.00000 8.83986 -0.006861 -0.000000 -0.030455 15.72185 0.00000 0.52386 0.006861 -0.000000 0.030455 22.59718 5.07598 7.87030 -0.008698 -0.007452 -0.011157 15.61082 5.07598 1.34756 0.008698 -0.007452 0.011157 5.84051 3.16798 1.42049 0.008698 0.007452 0.011157 12.82687 3.16798 7.94323 -0.008698 0.007452 -0.011157 9.33369 0.00000 4.68186 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.44854 4.12198 4.71832 0.000000 -0.000000 -0.000000 14.21885 4.12198 4.64540 0.000000 -0.000000 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6.19161 5.01061 6.71919 -0.129165 0.049090 -0.091232 12.47577 5.01061 2.64453 0.129165 0.049090 0.091232 12.92705 0.00000 7.57366 -0.006844 -0.000000 0.048750 5.74033 0.00000 1.79006 0.006844 -0.000000 -0.048750 12.00873 0.00000 8.89331 0.003464 -0.000000 -0.022467 6.65865 0.00000 0.47041 -0.003464 -0.000000 0.022467 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6393343611 eV energy without entropy= -688.6393343611 energy(sigma->0) = -688.63933436 d Force = 0.7293336E-02[ 0.666E-02, 0.793E-02] d Energy = 0.7481223E-02-0.188E-03 d Force = 0.1629867E+01[ 0.164E+01, 0.162E+01] d Ewald = 0.3862936E+01-0.223E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007481 1 .order -0.007522 -0.008158 -0.006885 (g-gl).g = 0.971E-01 g.g = 0.947E-01 gl.gl = 0.467E-01 g(Force) = 0.936E-01 g(Stress)= 0.108E-02 ortho = 0.514E-03 gamma = 2.08134 trial = 0.08516 opt step = 0.34064 (harmonic = 0.54563) maximal distance =0.02647605 next E = -688.657989 (d E = -0.02614) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1392292E-01 (-0.9981238E+00) number of electron 560.0000019 magnetization augmentation part 35.1350338 magnetization free energy = -0.676516745379E+03 energy without entropy= -0.676516745379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1632993E-01 (-0.2390375E-01) number of electron 560.0000019 magnetization augmentation part 35.1613084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 0.8730 free energy = -0.676533075314E+03 energy without entropy= -0.676533075314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1889285E-02 (-0.5807646E-03) number of electron 560.0000019 magnetization augmentation part 35.1641870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 1.0959 1.5068 free energy = -0.676531186029E+03 energy without entropy= -0.676531186029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5619339E-03 (-0.4176319E-03) number of electron 560.0000019 magnetization augmentation part 35.1622957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.0741 0.9665 0.9665 free energy = -0.676530624095E+03 energy without entropy= -0.676530624095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2058401E-04 (-0.6366985E-04) number of electron 560.0000019 magnetization augmentation part 35.1604499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.4206 1.0554 1.0554 0.8416 free energy = -0.676530603511E+03 energy without entropy= -0.676530603511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1785206E-04 (-0.1560668E-04) number of electron 560.0000019 magnetization augmentation part 35.1604300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.5295 1.4611 0.9660 1.0005 1.0005 free energy = -0.676530621363E+03 energy without entropy= -0.676530621363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7976123E-06 (-0.1849870E-05) number of electron 560.0000019 magnetization augmentation part 35.1604300 magnetization free energy = -0.676530620565E+03 energy without entropy= -0.676530620565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4383 2 -35.4383 3 -35.1373 4 -35.1373 5 -35.0334 6 -35.0334 7 -35.0334 8 -35.0334 9 -39.2233 10 -39.7270 11 -39.0090 12 -39.0090 13 -38.9340 14 -38.9340 15 -38.9340 16 -38.9340 17 -95.0238 18 -95.0238 19 -95.0238 20 -95.0238 21 -94.8753 22 -94.8752 23 -94.8753 24 -94.8752 25 -93.9267 26 -93.9267 27 -93.5268 28 -93.5268 29 -93.2812 30 -93.2812 31 -93.2812 32 -93.2812 33 -74.4140 34 -74.4140 35 -74.4140 36 -74.4140 37 -74.4951 38 -74.4951 39 -74.4951 40 -74.4951 41 -74.5392 42 -74.5392 43 -74.5392 44 -74.5392 45 -74.6466 46 -74.6466 47 -74.6466 48 -74.6466 49 -74.5846 50 -74.5846 51 -74.5846 52 -74.5846 53 -74.5324 54 -74.5324 55 -74.5324 56 -74.5324 57 -74.5827 58 -74.5827 59 -74.5827 60 -74.5827 61 -74.1894 62 -74.1894 63 -74.1894 64 -74.1894 65 -75.8194 66 -75.8194 67 -75.3987 68 -75.3987 69 -75.2148 70 -75.2148 71 -75.2148 72 -75.2148 73 -74.8262 74 -74.8262 75 -74.8262 76 -74.8262 77 -75.1796 78 -75.1796 79 -75.1796 80 -75.1796 81 -75.0557 82 -75.0557 83 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6541567090 eV energy without entropy= -688.6541567090 energy(sigma->0) = -688.65415671 d Force = 0.1417861E-01[ 0.839E-02, 0.200E-01] d Energy = 0.1482235E-01-0.644E-03 d Force = 0.4998670E+01[ 0.509E+01, 0.491E+01] d Ewald = 0.1171367E+02-0.672E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8903415E-01 (-0.3991217E+01) number of electron 560.0000021 magnetization augmentation part 35.0998291 magnetization free energy = -0.676441587210E+03 energy without entropy= -0.676441587210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6476195E-01 (-0.9624042E-01) number of electron 560.0000021 magnetization augmentation part 35.1533482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8601 0.8601 free energy = -0.676506349158E+03 energy without entropy= -0.676506349158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7596375E-02 (-0.2287902E-02) number of electron 560.0000021 magnetization augmentation part 35.1569957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 1.1104 1.4890 free energy = -0.676498752783E+03 energy without entropy= -0.676498752783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2365442E-02 (-0.1675509E-02) number of electron 560.0000021 magnetization augmentation part 35.1522935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 2.0779 0.9674 0.9674 free energy = -0.676496387342E+03 energy without entropy= -0.676496387342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.9713238E-04 (-0.2582133E-03) number of electron 560.0000021 magnetization augmentation part 35.1486087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.4126 1.0496 1.0496 0.8537 free energy = -0.676496290209E+03 energy without entropy= -0.676496290209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5738489E-04 (-0.6158197E-04) number of electron 560.0000021 magnetization augmentation part 35.1485852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 2.5336 1.5078 0.9578 1.0006 1.0006 free energy = -0.676496347594E+03 energy without entropy= -0.676496347594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8835741E-05 (-0.7877056E-05) number of electron 560.0000021 magnetization augmentation part 35.1485852 magnetization free energy = -0.676496338759E+03 energy without entropy= -0.676496338759E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4159 2 -35.4159 3 -35.1280 4 -35.1280 5 -35.0045 6 -35.0045 7 -35.0045 8 -35.0045 9 -39.1887 10 -39.7448 11 -38.9686 12 -38.9686 13 -38.9295 14 -38.9295 15 -38.9295 16 -38.9295 17 -95.0317 18 -95.0317 19 -95.0317 20 -95.0317 21 -94.8793 22 -94.8793 23 -94.8793 24 -94.8793 25 -93.9148 26 -93.9148 27 -93.5313 28 -93.5313 29 -93.2591 30 -93.2591 31 -93.2591 32 -93.2591 33 -74.4228 34 -74.4228 35 -74.4228 36 -74.4228 37 -74.5499 38 -74.5499 39 -74.5499 40 -74.5499 41 -74.5640 42 -74.5640 43 -74.5640 44 -74.5640 45 -74.6408 46 -74.6408 47 -74.6408 48 -74.6408 49 -74.6281 50 -74.6281 51 -74.6281 52 -74.6281 53 -74.5132 54 -74.5132 55 -74.5132 56 -74.5132 57 -74.5310 58 -74.5310 59 -74.5310 60 -74.5310 61 -74.1722 62 -74.1722 63 -74.1722 64 -74.1722 65 -75.7939 66 -75.7939 67 -75.3825 68 -75.3825 69 -75.1824 70 -75.1824 71 -75.1824 72 -75.1824 73 -74.8259 74 -74.8259 75 -74.8259 76 -74.8259 77 -75.1773 78 -75.1773 79 -75.1773 80 -75.1773 81 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6495670327 eV energy without entropy= -688.6495670327 energy(sigma->0) = -688.64956703 d Force =-0.5813218E-02[-0.284E-01, 0.168E-01] d Energy =-0.4589676E-02-0.122E-02 d Force = 0.1049895E+02[ 0.109E+02, 0.101E+02] d Ewald = 0.2399155E+02-0.135E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6282778E-02 (-0.1438703E+01) number of electron 560.0000019 magnetization augmentation part 35.1896819 magnetization free energy = -0.676502630372E+03 energy without entropy= -0.676502630372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2350235E-01 (-0.3394291E-01) number of electron 560.0000019 magnetization augmentation part 35.1585603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 0.9054 free energy = -0.676526132726E+03 energy without entropy= -0.676526132726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2881147E-02 (-0.8727869E-03) number of electron 560.0000019 magnetization augmentation part 35.1511705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.0956 1.4846 free energy = -0.676523251579E+03 energy without entropy= -0.676523251579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7954638E-03 (-0.5371202E-03) number of electron 560.0000019 magnetization augmentation part 35.1526657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 2.0962 0.9788 0.9788 free energy = -0.676522456115E+03 energy without entropy= -0.676522456115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4081403E-04 (-0.8101793E-04) number of electron 560.0000019 magnetization augmentation part 35.1547983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.4104 1.0690 1.0690 0.8292 free energy = -0.676522415301E+03 energy without entropy= -0.676522415301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.9862713E-05 (-0.1862611E-04) number of electron 560.0000019 magnetization augmentation part 35.1549004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.5021 1.1415 1.1415 0.9596 0.9596 free energy = -0.676522425164E+03 energy without entropy= -0.676522425164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.9704163E-05 (-0.2053600E-05) number of electron 560.0000019 magnetization augmentation part 35.1549004 magnetization free energy = -0.676522415460E+03 energy without entropy= -0.676522415460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4275 2 -35.4275 3 -35.1332 4 -35.1332 5 -35.0196 6 -35.0196 7 -35.0196 8 -35.0196 9 -39.2099 10 -39.7372 11 -38.9912 12 -38.9912 13 -38.9346 14 -38.9346 15 -38.9346 16 -38.9346 17 -95.0277 18 -95.0277 19 -95.0277 20 -95.0277 21 -94.8783 22 -94.8783 23 -94.8783 24 -94.8783 25 -93.9209 26 -93.9209 27 -93.5288 28 -93.5288 29 -93.2715 30 -93.2715 31 -93.2715 32 -93.2715 33 -74.4191 34 -74.4191 35 -74.4191 36 -74.4191 37 -74.5180 38 -74.5180 39 -74.5180 40 -74.5180 41 -74.5498 42 -74.5498 43 -74.5498 44 -74.5498 45 -74.6446 46 -74.6446 47 -74.6446 48 -74.6446 49 -74.6035 50 -74.6035 51 -74.6035 52 -74.6035 53 -74.5260 54 -74.5260 55 -74.5260 56 -74.5260 57 -74.5618 58 -74.5618 59 -74.5618 60 -74.5618 61 -74.1828 62 -74.1828 63 -74.1828 64 -74.1828 65 -75.8112 66 -75.8112 67 -75.3916 68 -75.3916 69 -75.2008 70 -75.2008 71 -75.2008 72 -75.2008 73 -74.8276 74 -74.8276 75 -74.8276 76 -74.8276 77 -75.1818 78 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0.00000 0.46303 0.000316 -0.000000 0.028958 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6578182615 eV energy without entropy= -688.6578182615 energy(sigma->0) = -688.65781826 d Force = 0.8881584E-02[ 0.666E-03, 0.171E-01] d Energy = 0.8251229E-02 0.630E-03 d Force =-0.6460757E+01[-0.633E+01,-0.659E+01] d Ewald =-0.1453509E+02 0.807E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1343645E-02 (-0.1924025E+00) number of electron 560.0000019 magnetization augmentation part 35.1505607 magnetization free energy = -0.676523768809E+03 energy without entropy= -0.676523768809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3415560E-02 (-0.4339732E-02) number of electron 560.0000019 magnetization augmentation part 35.1570746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 0.9791 free energy = -0.676527184369E+03 energy without entropy= -0.676527184369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3654199E-03 (-0.9945433E-04) number of electron 560.0000019 magnetization augmentation part 35.1588755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 1.0152 1.9101 free energy = -0.676526818949E+03 energy without entropy= -0.676526818949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1003575E-03 (-0.6102434E-04) number of electron 560.0000019 magnetization augmentation part 35.1584734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.2174 0.9670 0.9670 free energy = -0.676526718591E+03 energy without entropy= -0.676526718591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4943366E-05 (-0.9298471E-05) number of electron 560.0000019 magnetization augmentation part 35.1584734 magnetization free energy = -0.676526723535E+03 energy without entropy= -0.676526723535E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4299 2 -35.4299 3 -35.1316 4 -35.1316 5 -35.0188 6 -35.0188 7 -35.0188 8 -35.0188 9 -39.2040 10 -39.7312 11 -38.9924 12 -38.9924 13 -38.9327 14 -38.9327 15 -38.9327 16 -38.9327 17 -95.0272 18 -95.0272 19 -95.0272 20 -95.0272 21 -94.8766 22 -94.8766 23 -94.8766 24 -94.8766 25 -93.9158 26 -93.9158 27 -93.5259 28 -93.5259 29 -93.2754 30 -93.2754 31 -93.2754 32 -93.2754 33 -74.4156 34 -74.4156 35 -74.4156 36 -74.4156 37 -74.5108 38 -74.5108 39 -74.5108 40 -74.5108 41 -74.5465 42 -74.5465 43 -74.5465 44 -74.5465 45 -74.6475 46 -74.6475 47 -74.6475 48 -74.6475 49 -74.6002 50 -74.6002 51 -74.6002 52 -74.6002 53 -74.5299 54 -74.5299 55 -74.5299 56 -74.5299 57 -74.5674 58 -74.5674 59 -74.5674 60 -74.5674 61 -74.1784 62 -74.1784 63 -74.1784 64 -74.1784 65 -75.8047 66 -75.8047 67 -75.3815 68 -75.3815 69 -75.1937 70 -75.1937 71 -75.1937 72 -75.1937 73 -74.8321 74 -74.8321 75 -74.8321 76 -74.8321 77 -75.1796 78 -75.1796 79 -75.1796 80 -75.1796 81 -75.0461 82 -75.0461 83 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0.044873 -0.051612 21.48195 2.75649 -0.03109 0.013345 0.044873 0.051612 11.70561 5.46671 0.05065 0.013345 -0.044873 0.051612 6.96474 5.46671 9.29860 -0.013345 -0.044873 -0.051612 3.88393 0.00000 2.55496 -0.051875 0.000000 0.021795 14.78642 0.00000 6.79430 0.051875 0.000000 -0.021795 2.10663 0.00000 5.76028 0.007676 0.000000 -0.045478 16.56373 0.00000 3.58897 -0.007676 0.000000 0.045478 22.96649 6.42137 1.12150 -0.057972 0.002832 0.006211 15.25654 6.42137 8.06427 0.057972 0.002832 -0.006211 5.48020 1.80182 8.14601 0.057972 -0.002832 -0.006211 13.19015 1.80182 1.20324 -0.057972 -0.002832 0.006211 20.12867 3.81166 8.55747 -0.038948 0.002616 -0.010635 18.09436 3.81166 0.62831 0.038948 0.002616 0.010635 8.31802 4.41153 0.71004 0.038948 -0.002616 0.010635 10.35233 4.41153 8.63921 -0.038948 -0.002616 -0.010635 20.58697 4.39215 3.80438 0.011419 0.017879 0.121614 17.63607 4.39215 5.38139 -0.011419 0.017879 -0.121614 7.85973 3.83104 5.46313 -0.011419 -0.017879 -0.121614 10.81062 3.83104 3.88612 0.011419 -0.017879 0.121614 20.43658 5.18241 6.09887 -0.034589 0.002236 -0.096548 17.78646 5.18241 3.08690 0.034589 0.002236 0.096548 8.01012 3.04078 3.16864 0.034589 -0.002236 0.096548 10.66024 3.04078 6.18061 -0.034589 -0.002236 -0.096548 20.55834 6.79329 4.26115 -0.065142 -0.014365 -0.019452 17.66469 6.79329 4.92462 0.065142 -0.014365 0.019452 7.88835 1.42990 5.00636 0.065142 0.014365 0.019452 10.78200 1.42990 4.34289 -0.065142 0.014365 -0.019452 20.08203 1.41709 9.03296 -0.028741 0.026990 0.007960 18.14100 1.41709 0.15281 0.028741 0.026990 -0.007960 8.36466 6.80610 0.23455 0.028741 -0.026990 -0.007960 10.30569 6.80610 9.11470 -0.028741 -0.026990 0.007960 20.96680 3.05647 1.34646 -0.024912 -0.098650 -0.059099 17.25624 3.05647 7.83931 0.024912 -0.098650 0.059099 7.47990 5.16673 7.92105 0.024912 0.098650 0.059099 11.19045 5.16673 1.42820 -0.024912 0.098650 -0.059099 22.48374 5.50510 4.84885 -0.013509 -0.035641 -0.033517 15.73930 5.50510 4.33693 0.013509 -0.035641 0.033517 5.96296 2.71809 4.41866 0.013509 0.035641 0.033517 12.70740 2.71809 4.93059 -0.013509 0.035641 -0.033517 3.40013 2.71239 0.13632 -0.026452 -0.028802 0.019131 15.27023 2.71239 9.21293 0.026452 -0.028802 -0.019131 25.04657 5.51080 9.13119 0.026452 0.028802 -0.019131 13.17647 5.51080 0.05458 -0.026452 0.028802 0.019131 0.73830 0.00000 2.16450 0.039578 0.000000 -0.053569 17.93205 0.00000 7.18475 -0.039578 0.000000 0.053569 9.69712 0.00000 6.70052 -0.015590 -0.000000 0.040353 8.97323 0.00000 2.64873 0.015590 0.000000 -0.040353 3.55913 2.87674 6.15486 -0.066591 0.003263 -0.085531 15.11123 2.87674 3.19439 0.066591 0.003263 0.085531 24.88757 5.34645 3.11265 0.066591 -0.003263 0.085531 13.33547 5.34645 6.07312 -0.066591 -0.003263 -0.085531 19.94523 5.91274 1.45386 0.043051 -0.006205 -0.010417 18.27780 5.91274 7.73191 -0.043051 -0.006205 0.010417 8.50146 2.31045 7.81365 -0.043051 0.006205 0.010417 10.16889 2.31045 1.53560 0.043051 0.006205 -0.010417 19.35221 2.22022 6.20327 0.012687 0.025089 -0.003434 18.87083 2.22022 2.98250 -0.012687 0.025089 0.003434 9.09449 6.00297 3.06424 -0.012687 -0.025089 0.003434 9.57587 6.00297 6.28501 0.012687 -0.025089 -0.003434 3.53534 3.03899 3.22789 0.023297 0.003765 -0.018096 15.13502 3.03899 6.12136 -0.023297 0.003765 0.018096 24.91136 5.18420 6.03962 -0.023297 -0.003765 0.018096 13.31168 5.18420 3.14615 0.023297 -0.003765 -0.018096 11.99991 0.00000 7.90596 -0.053853 -0.000000 -0.019451 6.67045 0.00000 1.44329 0.053853 0.000000 0.019451 1.73073 0.00000 2.14445 -0.017075 -0.000000 -0.057031 16.93963 0.00000 7.20480 0.017075 0.000000 0.057031 0.54158 0.00000 3.12308 -0.007022 0.000000 -0.024723 18.12877 0.00000 6.22617 0.007022 0.000000 0.024723 10.62865 0.00000 7.07600 0.127155 0.000000 0.096174 8.04170 0.00000 2.27325 -0.127155 0.000000 -0.096174 9.12718 0.00000 7.48904 0.024318 0.000000 -0.001013 9.54318 0.00000 1.86021 -0.024318 0.000000 0.001013 4.20339 2.52829 6.84191 0.009287 -0.053977 0.047629 14.46696 2.52829 2.50734 -0.009287 -0.053977 -0.047629 24.24330 5.69490 2.42560 -0.009287 0.053977 -0.047629 13.97973 5.69490 6.76017 0.009287 0.053977 0.047629 2.99758 2.10867 5.89821 0.070736 0.009651 0.016892 15.67278 2.10867 3.45104 -0.070736 0.009651 -0.016892 25.44912 6.11452 3.36930 -0.070736 -0.009651 -0.016892 12.77392 6.11452 5.81647 0.070736 -0.009651 0.016892 20.91586 5.96615 1.24851 -0.032023 0.019751 0.014991 17.30718 5.96615 7.93727 0.032023 0.019751 -0.014991 7.53084 2.25704 8.01901 0.032023 -0.019751 -0.014991 11.13952 2.25704 1.33025 -0.032023 -0.019751 0.014991 19.82359 6.45770 2.26069 0.092269 -0.043758 0.000073 18.39944 6.45770 6.92508 -0.092269 -0.043758 -0.000073 8.62310 1.76549 7.00682 -0.092269 0.043758 -0.000073 10.04725 1.76549 2.34243 0.092269 0.043758 0.000073 20.19269 1.83136 5.88072 -0.047867 0.010773 0.005169 18.03035 1.83136 3.30505 0.047867 0.010773 -0.005169 8.25400 6.39183 3.38679 0.047867 -0.010773 -0.005169 10.41635 6.39183 5.96246 -0.047867 -0.010773 0.005169 19.05111 1.62751 6.92417 0.047338 -0.023095 -0.047551 19.17193 1.62751 2.26160 -0.047338 -0.023095 0.047551 9.39559 6.59568 2.34334 -0.047338 0.023095 0.047551 9.27476 6.59568 7.00591 0.047338 0.023095 -0.047551 3.67725 2.06543 3.14290 -0.042769 0.054896 -0.013695 14.99310 2.06543 6.20635 0.042769 0.054896 0.013695 24.76945 6.15776 6.12461 0.042769 -0.054896 0.013695 13.45359 6.15776 3.06116 -0.042769 -0.054896 -0.013695 22.26063 3.22491 2.55088 0.012245 -0.039263 0.015945 15.96240 3.22491 6.63489 -0.012245 -0.039263 -0.015945 6.18606 4.99828 6.71663 -0.012245 0.039263 -0.015945 12.48429 4.99828 2.63262 0.012245 0.039263 0.015945 12.93541 0.00000 7.57258 -0.001641 0.000000 0.038900 5.73494 0.00000 1.77667 0.001641 0.000000 -0.038900 12.01203 0.00000 8.88700 -0.008063 -0.000000 -0.025335 6.65832 0.00000 0.46225 0.008063 0.000000 0.025335 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6673050018 eV energy without entropy= -688.6673050018 energy(sigma->0) = -688.66730500 d Force = 0.8624018E-02[ 0.675E-02, 0.105E-01] d Energy = 0.9486740E-02-0.863E-03 d Force =-0.1089023E+01[-0.108E+01,-0.110E+01] d Ewald = 0.1237533E+01-0.233E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009487 1 .order -0.009542 -0.011401 -0.007684 (g-gl).g = 0.548E-01 g.g = 0.641E-01 gl.gl = 0.947E-01 g(Force) = 0.605E-01 g(Stress)= 0.355E-02 ortho = 0.545E-03 gamma = 0.57834 trial = 0.17708 opt step = 0.70832 (harmonic = 0.54310) maximal distance =0.03183746 next E = -688.678229 (d E = -0.02041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3576095E-01 (-0.1732861E+01) number of electron 560.0000020 magnetization augmentation part 35.1443822 magnetization free energy = -0.676490957641E+03 energy without entropy= -0.676490957641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3097421E-01 (-0.3923168E-01) number of electron 560.0000020 magnetization augmentation part 35.1643013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.676521931852E+03 energy without entropy= -0.676521931852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3223480E-02 (-0.8853298E-03) number of electron 560.0000020 magnetization augmentation part 35.1680355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 1.0118 1.9253 free energy = -0.676518708372E+03 energy without entropy= -0.676518708372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8733300E-03 (-0.5538619E-03) number of electron 560.0000020 magnetization augmentation part 35.1662202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.2190 0.9685 0.9685 free energy = -0.676517835042E+03 energy without entropy= -0.676517835042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3557469E-04 (-0.8558848E-04) number of electron 560.0000020 magnetization augmentation part 35.1646759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 2.3294 1.0978 1.0978 0.8481 free energy = -0.676517870616E+03 energy without entropy= -0.676517870616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.8514537E-05 (-0.1859734E-04) number of electron 560.0000020 magnetization augmentation part 35.1645480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.3915 1.1123 1.1123 1.0637 1.0637 free energy = -0.676517879131E+03 energy without entropy= -0.676517879131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.2296947E-06 (-0.2015833E-05) number of electron 560.0000020 magnetization augmentation part 35.1645480 magnetization free energy = -0.676517878901E+03 energy without entropy= -0.676517878901E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4359 2 -35.4359 3 -35.1261 4 -35.1261 5 -35.0130 6 -35.0130 7 -35.0130 8 -35.0130 9 -39.1867 10 -39.7160 11 -38.9948 12 -38.9948 13 -38.9299 14 -38.9299 15 -38.9299 16 -38.9299 17 -95.0259 18 -95.0259 19 -95.0259 20 -95.0259 21 -94.8724 22 -94.8724 23 -94.8724 24 -94.8724 25 -93.8995 26 -93.8995 27 -93.5157 28 -93.5157 29 -93.2853 30 -93.2853 31 -93.2853 32 -93.2853 33 -74.4075 34 -74.4075 35 -74.4075 36 -74.4075 37 -74.4917 38 -74.4917 39 -74.4917 40 -74.4917 41 -74.5381 42 -74.5381 43 -74.5381 44 -74.5381 45 -74.6565 46 -74.6565 47 -74.6565 48 -74.6565 49 -74.5916 50 -74.5916 51 -74.5916 52 -74.5916 53 -74.5426 54 -74.5426 55 -74.5426 56 -74.5426 57 -74.5836 58 -74.5836 59 -74.5836 60 -74.5836 61 -74.1657 62 -74.1657 63 -74.1657 64 -74.1657 65 -75.7838 66 -75.7838 67 -75.3518 68 -75.3518 69 -75.1728 70 -75.1728 71 -75.1728 72 -75.1728 73 -74.8443 74 -74.8443 75 -74.8443 76 -74.8443 77 -75.1725 78 -75.1725 79 -75.1725 80 -75.1725 81 -75.0520 82 -75.0520 83 -75.0520 84 -75.0520 85 -75.1367 86 -75.1367 87 -39.0860 88 -39.0860 89 -39.6206 90 -39.6206 91 -38.2234 92 -38.2234 93 -39.4935 94 -39.4935 95 -38.2108 96 -38.2109 97 -38.2108 98 -38.2109 99 -38.8302 100 -38.8302 101 -38.8302 102 -38.8302 103 -38.1901 104 -38.1901 105 -38.1901 106 -38.1901 107 -38.6958 108 -38.6958 109 -38.6958 110 -38.6958 111 -38.8364 112 -38.8364 113 -38.8364 114 -38.8364 115 -38.9001 116 -38.9001 117 -38.9001 118 -38.9001 119 -38.6994 120 -38.6994 121 -38.6994 122 -38.6994 123 -38.3325 124 -38.3325 125 -38.3325 126 -38.3325 127 -38.5881 128 -38.5881 129 -38.8150 130 -38.8150 E-fermi : -0.3036 XC(G=0): -8.5337 alpha+bet : -7.7138 Fermi energy: -0.3036094235 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1541 2.00000 2 -28.1541 2.00000 3 -27.8614 2.00000 4 -27.8613 2.00000 5 -27.7446 2.00000 6 -27.7446 2.00000 7 -27.7378 2.00000 8 -27.7378 2.00000 9 -23.4588 2.00000 10 -23.4498 2.00000 11 -23.3901 2.00000 12 -23.3878 2.00000 13 -23.2758 2.00000 14 -23.2689 2.00000 15 -23.2147 2.00000 16 -23.2093 2.00000 17 -20.5398 2.00000 18 -20.5296 2.00000 19 -20.2491 2.00000 20 -20.2294 2.00000 21 -19.9221 2.00000 22 -19.9107 2.00000 23 -19.8970 2.00000 24 -19.8869 2.00000 25 -19.8505 2.00000 26 -19.8446 2.00000 27 -19.7793 2.00000 28 -19.7764 2.00000 29 -19.7571 2.00000 30 -19.7500 2.00000 31 -19.7062 2.00000 32 -19.7028 2.00000 33 -19.6803 2.00000 34 -19.6778 2.00000 35 -19.6390 2.00000 36 -19.6289 2.00000 37 -19.5028 2.00000 38 -19.5003 2.00000 39 -19.3040 2.00000 40 -19.2741 2.00000 41 -19.2313 2.00000 42 -19.2291 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6.79496 0.23529 0.025209 -0.062428 -0.021634 10.30886 6.79496 9.11166 -0.025209 -0.062428 0.021634 20.98075 3.05140 1.34064 -0.070681 -0.081028 -0.001105 17.26361 3.05140 7.83743 0.070681 -0.081028 0.001105 7.48115 5.15876 7.92187 0.070681 0.081028 0.001105 11.19829 5.15876 1.42508 -0.070681 0.081028 -0.001105 22.49187 5.49447 4.84358 0.096955 -0.024654 -0.028987 15.75248 5.49447 4.33449 -0.096955 -0.024654 0.028987 5.97002 2.71569 4.41893 -0.096955 0.024654 0.028987 12.70941 2.71569 4.92802 0.096955 0.024654 -0.028987 3.40049 2.71078 0.13466 -0.067614 -0.026660 0.023383 15.27894 2.71078 9.21229 0.067614 -0.026660 -0.023383 25.06140 5.49937 9.12785 0.067614 0.026660 -0.023383 13.18295 5.49937 0.05022 -0.067614 0.026660 0.023383 0.75170 0.00000 2.15993 -0.190936 0.000000 -0.204230 17.92773 0.00000 7.18702 0.190936 0.000000 0.204230 9.70625 0.00000 6.69178 0.223630 0.000000 0.151454 8.97319 0.00000 2.65517 -0.223630 0.000000 -0.151454 3.55796 2.87420 6.15107 0.114841 -0.124864 0.122341 15.12148 2.87420 3.19587 -0.114841 -0.124864 -0.122341 24.90394 5.33596 3.11144 -0.114841 0.124864 -0.122341 13.34042 5.33596 6.06664 0.114841 0.124864 0.122341 19.96483 5.90550 1.45533 -0.042464 -0.029345 -0.041637 18.27953 5.90550 7.72274 0.042464 -0.029345 0.041637 8.49707 2.30465 7.80718 0.042464 0.029345 0.041637 10.18237 2.30465 1.53977 -0.042464 0.029345 -0.041637 19.36768 2.21102 6.19967 -0.052734 0.074869 0.014545 18.87668 2.21102 2.97840 0.052734 0.074869 -0.014545 9.09422 5.99913 3.06284 0.052734 -0.074869 -0.014545 9.58522 5.99913 6.28411 -0.052734 -0.074869 0.014545 3.53568 3.03112 3.22613 0.121687 0.224371 0.086326 15.14376 3.03112 6.12082 -0.121687 0.224371 -0.086326 24.92622 5.17904 6.03638 -0.121687 -0.224371 -0.086326 13.31814 5.17904 3.14169 0.121687 -0.224371 0.086326 12.00719 0.00000 7.90611 -0.003406 0.000000 -0.037837 6.67224 0.00000 1.44084 0.003406 -0.000000 0.037837 1.73772 0.00000 2.12545 0.205092 0.000000 -0.044628 16.94172 0.00000 7.22150 -0.205092 0.000000 0.044628 0.56496 0.00000 3.11724 -0.025245 0.000000 0.117901 18.11448 0.00000 6.22971 0.025245 -0.000000 -0.117901 10.64567 0.00000 7.06399 -0.076489 -0.000000 0.033248 8.03377 0.00000 2.28296 0.076489 0.000000 -0.033248 9.14580 0.00000 7.48695 0.012946 0.000000 -0.004620 9.53364 0.00000 1.86000 -0.012946 0.000000 0.004620 4.20506 2.52105 6.84506 -0.146628 0.053790 -0.126046 14.47437 2.52105 2.50189 0.146628 0.053790 0.126046 24.25683 5.68910 2.41745 0.146628 -0.053790 0.126046 13.98752 5.68910 6.76062 -0.146628 -0.053790 -0.126046 2.99817 2.10370 5.89703 0.060326 0.016647 0.001056 15.68127 2.10370 3.44992 -0.060326 0.016647 -0.001056 25.46373 6.10646 3.36548 -0.060326 -0.016647 -0.001056 12.78063 6.10646 5.81259 0.060326 -0.016647 0.001056 20.93143 5.95370 1.24407 0.073110 0.016147 -0.023629 17.31293 5.95370 7.93400 -0.073110 0.016147 0.023629 7.53047 2.25646 8.01844 -0.073110 -0.016147 0.023629 11.14897 2.25646 1.32851 0.073110 -0.016147 -0.023629 19.85576 6.44852 2.26360 0.072050 -0.012376 0.064331 18.38859 6.44852 6.91447 -0.072050 -0.012376 -0.064331 8.60613 1.76163 6.99891 -0.072050 0.012376 -0.064331 10.07330 1.76163 2.34804 0.072050 0.012376 0.064331 20.20426 1.82923 5.86304 -0.001151 -0.016428 -0.005832 18.04010 1.82923 3.31503 0.001151 -0.016428 0.005832 8.25764 6.38093 3.39947 0.001151 0.016428 0.005832 10.42180 6.38093 5.94748 -0.001151 0.016428 -0.005832 19.07950 1.61625 6.92349 0.056944 -0.026993 -0.042245 19.16485 1.61625 2.25458 -0.056944 -0.026993 0.042245 9.38239 6.59390 2.33902 -0.056944 0.026993 0.042245 9.29705 6.59390 7.00793 0.056944 0.026993 -0.042245 3.67844 2.06317 3.14157 -0.015241 -0.173395 -0.035144 15.00099 2.06317 6.20538 0.015241 -0.173395 0.035144 24.78345 6.14699 6.12094 0.015241 0.173395 0.035144 13.46090 6.14699 3.05713 -0.015241 0.173395 -0.035144 22.27663 3.21865 2.54560 -0.097118 -0.016892 -0.046038 15.96773 3.21865 6.63248 0.097118 -0.016892 0.046038 6.18527 4.99150 6.71691 0.097118 0.016892 0.046038 12.49417 4.99150 2.63003 -0.097118 0.016892 -0.046038 12.94560 0.00000 7.57695 -0.037860 0.000000 0.027417 5.73384 0.00000 1.77000 0.037860 0.000000 -0.027417 12.01926 0.00000 8.88703 -0.031277 0.000000 -0.016044 6.66018 0.00000 0.45992 0.031277 0.000000 0.016044 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6740828819 eV energy without entropy= -688.6740828819 energy(sigma->0) = -688.67408288 d Force = 0.4027357E-02[-0.122E-01, 0.203E-01] d Energy = 0.6777880E-02-0.275E-02 d Force =-0.3200448E+01[-0.313E+01,-0.327E+01] d Ewald = 0.3812485E+01-0.701E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3657069E-02 (-0.1430669E+00) number of electron 560.0000020 magnetization augmentation part 35.1689120 magnetization free energy = -0.676521536200E+03 energy without entropy= -0.676521536200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2560912E-02 (-0.3225740E-02) number of electron 560.0000020 magnetization augmentation part 35.1633835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 0.9822 free energy = -0.676524097111E+03 energy without entropy= -0.676524097111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2733568E-03 (-0.7394423E-04) number of electron 560.0000020 magnetization augmentation part 35.1613544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 1.0115 1.9126 free energy = -0.676523823755E+03 energy without entropy= -0.676523823755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7435488E-04 (-0.4513789E-04) number of electron 560.0000020 magnetization augmentation part 35.1615938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.2145 0.9749 0.9749 free energy = -0.676523749400E+03 energy without entropy= -0.676523749400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4586109E-06 (-0.6777550E-05) number of electron 560.0000020 magnetization augmentation part 35.1615938 magnetization free energy = -0.676523749858E+03 energy without entropy= -0.676523749858E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4349 2 -35.4349 3 -35.1276 4 -35.1276 5 -35.0145 6 -35.0145 7 -35.0145 8 -35.0145 9 -39.1919 10 -39.7195 11 -38.9945 12 -38.9945 13 -38.9310 14 -38.9310 15 -38.9310 16 -38.9310 17 -95.0264 18 -95.0264 19 -95.0264 20 -95.0264 21 -94.8733 22 -94.8733 23 -94.8733 24 -94.8733 25 -93.9041 26 -93.9041 27 -93.5176 28 -93.5176 29 -93.2825 30 -93.2825 31 -93.2825 32 -93.2825 33 -74.4101 34 -74.4101 35 -74.4101 36 -74.4101 37 -74.4982 38 -74.4982 39 -74.4982 40 -74.4982 41 -74.5409 42 -74.5409 43 -74.5409 44 -74.5409 45 -74.6541 46 -74.6541 47 -74.6541 48 -74.6541 49 -74.5935 50 -74.5935 51 -74.5935 52 -74.5935 53 -74.5388 54 -74.5388 55 -74.5388 56 -74.5388 57 -74.5787 58 -74.5787 59 -74.5787 60 -74.5787 61 -74.1693 62 -74.1693 63 -74.1693 64 -74.1693 65 -75.7883 66 -75.7883 67 -75.3611 68 -75.3611 69 -75.1791 70 -75.1791 71 -75.1791 72 -75.1791 73 -74.8408 74 -74.8408 75 -74.8408 76 -74.8408 77 -75.1729 78 -75.1729 79 -75.1729 80 -75.1729 81 -75.0505 82 -75.0505 83 -75.0505 84 -75.0505 85 -75.1366 86 -75.1366 87 -39.0700 88 -39.0700 89 -39.6142 90 -39.6142 91 -38.2450 92 -38.2450 93 -39.4997 94 -39.4997 95 -38.2387 96 -38.2387 97 -38.2387 98 -38.2387 99 -38.8364 100 -38.8365 101 -38.8364 102 -38.8365 103 -38.1783 104 -38.1783 105 -38.1783 106 -38.1783 107 -38.6920 108 -38.6920 109 -38.6920 110 -38.6920 111 -38.8338 112 -38.8338 113 -38.8338 114 -38.8338 115 -38.8981 116 -38.8981 117 -38.8981 118 -38.8981 119 -38.6815 120 -38.6815 121 -38.6815 122 -38.6815 123 -38.3196 124 -38.3196 125 -38.3196 126 -38.3196 127 -38.5941 128 -38.5941 129 -38.8144 130 -38.8144 E-fermi : -0.3062 XC(G=0): -8.5330 alpha+bet : -7.7123 Fermi energy: -0.3062383507 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -19.0805 2.00000 53 -19.0739 2.00000 54 -19.0607 2.00000 55 -19.0514 2.00000 56 -19.0282 2.00000 57 -19.0107 2.00000 58 -19.0094 2.00000 59 -18.9686 2.00000 60 -18.9525 2.00000 61 -18.9104 2.00000 62 -18.8962 2.00000 63 -13.5532 2.00000 64 -13.5522 2.00000 65 -13.0520 2.00000 66 -13.0512 2.00000 67 -13.0172 2.00000 68 -13.0162 2.00000 69 -12.8948 2.00000 70 -12.8936 2.00000 71 -11.6678 2.00000 72 -11.6675 2.00000 73 -11.6514 2.00000 74 -11.6494 2.00000 75 -11.6281 2.00000 76 -11.6281 2.00000 77 -11.3974 2.00000 78 -11.3950 2.00000 79 -11.3724 2.00000 80 -11.3679 2.00000 81 -11.3578 2.00000 82 -11.3572 2.00000 83 -11.3334 2.00000 84 -11.3295 2.00000 85 -11.2900 2.00000 86 -11.2869 2.00000 87 -11.2572 2.00000 88 -11.2556 2.00000 89 -11.2440 2.00000 90 -11.2436 2.00000 91 -11.2407 2.00000 92 -11.2362 2.00000 93 -11.2238 2.00000 94 -11.2226 2.00000 95 -9.5858 2.00000 96 -9.4124 2.00000 97 -9.3447 2.00000 98 -9.2781 2.00000 99 -9.1696 2.00000 100 -8.9886 2.00000 101 -8.9760 2.00000 102 -8.8443 2.00000 103 -8.3590 2.00000 104 -8.3289 2.00000 105 -8.1709 2.00000 106 -8.1405 2.00000 107 -7.8948 2.00000 108 -7.8355 2.00000 109 -7.8099 2.00000 110 -7.7797 2.00000 111 -7.7502 2.00000 112 -7.7035 2.00000 113 -7.6664 2.00000 114 -7.6322 2.00000 115 -7.6127 2.00000 116 -7.6088 2.00000 117 -7.5813 2.00000 118 -7.5610 2.00000 119 -7.5356 2.00000 120 -7.5279 2.00000 121 -7.4464 2.00000 122 -7.3932 2.00000 123 -7.3821 2.00000 124 -7.2491 2.00000 125 -7.1743 2.00000 126 -7.1339 2.00000 127 -7.1048 2.00000 128 -7.0455 2.00000 129 -6.9212 2.00000 130 -6.8579 2.00000 131 -6.7162 2.00000 132 -6.7142 2.00000 133 -6.7133 2.00000 134 -6.6891 2.00000 135 -6.6734 2.00000 136 -6.5969 2.00000 137 -6.5450 2.00000 138 -6.4534 2.00000 139 -6.4227 2.00000 140 -6.3803 2.00000 141 -6.3699 2.00000 142 -6.3451 2.00000 143 -6.2600 2.00000 144 -6.2490 2.00000 145 -6.1140 2.00000 146 -6.0938 2.00000 147 -5.9174 2.00000 148 -5.8714 2.00000 149 -5.6513 2.00000 150 -5.6487 2.00000 151 -5.4653 2.00000 152 -5.4000 2.00000 153 -5.3858 2.00000 154 -5.3706 2.00000 155 -5.0283 2.00000 156 -4.9513 2.00000 157 -4.9498 2.00000 158 -4.7777 2.00000 159 -4.7292 2.00000 160 -4.7108 2.00000 161 -4.6690 2.00000 162 -4.5334 2.00000 163 -4.5289 2.00000 164 -4.4537 2.00000 165 -4.3819 2.00000 166 -4.3510 2.00000 167 -4.1945 2.00000 168 -4.1935 2.00000 169 -3.9644 2.00000 170 -3.8563 2.00000 171 -3.7524 2.00000 172 -3.7279 2.00000 173 -3.6322 2.00000 174 -3.6206 2.00000 175 -3.5977 2.00000 176 -3.5944 2.00000 177 -3.5834 2.00000 178 -3.5225 2.00000 179 -3.5158 2.00000 180 -3.5117 2.00000 181 -3.4658 2.00000 182 -3.4090 2.00000 183 -3.3767 2.00000 184 -3.3637 2.00000 185 -3.3454 2.00000 186 -3.3191 2.00000 187 -3.2736 2.00000 188 -3.2234 2.00000 189 -3.2118 2.00000 190 -3.1613 2.00000 191 -3.1459 2.00000 192 -3.1242 2.00000 193 -3.1167 2.00000 194 -3.1011 2.00000 195 -3.0671 2.00000 196 -3.0008 2.00000 197 -2.9848 2.00000 198 -2.9597 2.00000 199 -2.9309 2.00000 200 -2.9100 2.00000 201 -2.8518 2.00000 202 -2.7776 2.00000 203 -2.7391 2.00000 204 -2.7344 2.00000 205 -2.7062 2.00000 206 -2.6858 2.00000 207 -2.6550 2.00000 208 -2.5979 2.00000 209 -2.5530 2.00000 210 -2.5155 2.00000 211 -2.4642 2.00000 212 -2.4332 2.00000 213 -2.4061 2.00000 214 -2.3860 2.00000 215 -2.3725 2.00000 216 -2.3693 2.00000 217 -2.3321 2.00000 218 -2.2847 2.00000 219 -2.1732 2.00000 220 -2.1241 2.00000 221 -2.1136 2.00000 222 -2.0802 2.00000 223 -2.0232 2.00000 224 -1.9319 2.00000 225 -1.8880 2.00000 226 -1.8879 2.00000 227 -1.8640 2.00000 228 -1.8551 2.00000 229 -1.7853 2.00000 230 -1.7387 2.00000 231 -1.7289 2.00000 232 -1.7155 2.00000 233 -1.7103 2.00000 234 -1.7072 2.00000 235 -1.6746 2.00000 236 -1.6361 2.00000 237 -1.5760 2.00000 238 -1.5408 2.00000 239 -1.4250 2.00000 240 -1.4231 2.00000 241 -1.4073 2.00000 242 -1.4058 2.00000 243 -1.3293 2.00000 244 -1.3013 2.00000 245 -1.2717 2.00000 246 -1.2381 2.00000 247 -1.2183 2.00000 248 -1.1887 2.00000 249 -1.1834 2.00000 250 -1.1765 2.00000 251 -1.1413 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5.86813 -0.013666 -0.009129 -0.003246 18.03729 1.82984 3.31216 0.013666 -0.009129 0.003246 8.25659 6.38407 3.39582 0.013666 0.009129 0.003246 10.42023 6.38407 5.95179 -0.013666 0.009129 -0.003246 19.07134 1.61949 6.92369 0.053760 -0.026876 -0.043025 19.16689 1.61949 2.25660 -0.053760 -0.026876 0.043025 9.38619 6.59441 2.34026 -0.053760 0.026876 0.043025 9.29064 6.59441 7.00735 0.053760 0.026876 -0.043025 3.67810 2.06382 3.14195 -0.023622 -0.106542 -0.028878 14.99873 2.06382 6.20566 0.023622 -0.106542 0.028878 24.77942 6.15009 6.12200 0.023622 0.106542 0.028878 13.45880 6.15009 3.05829 -0.023622 0.106542 -0.028878 22.27203 3.22045 2.54712 -0.065078 -0.023736 -0.027793 15.96620 3.22045 6.63317 0.065078 -0.023736 0.027793 6.18550 4.99345 6.71683 0.065078 0.023736 0.027793 12.49133 4.99345 2.63078 -0.065078 0.023736 -0.027793 12.94267 0.00000 7.57569 -0.027363 0.000000 0.030802 5.73415 0.00000 1.77192 0.027363 0.000000 -0.030802 12.01718 0.00000 8.88702 -0.024589 0.000000 -0.019157 6.65965 0.00000 0.46059 0.024589 0.000000 0.019157 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6754482989 eV energy without entropy= -688.6754482989 energy(sigma->0) = -688.67544830 d Force = 0.2176183E-02[ 0.836E-03, 0.352E-02] d Energy = 0.1365417E-02 0.811E-03 d Force = 0.8942248E+00[ 0.900E+00, 0.889E+00] d Ewald =-0.1119771E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6704832E-02 (-0.2850893E+00) number of electron 560.0000021 magnetization augmentation part 35.1628288 magnetization free energy = -0.676530454231E+03 energy without entropy= -0.676530454231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4396971E-02 (-0.5884075E-02) number of electron 560.0000021 magnetization augmentation part 35.1599735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 0.9991 free energy = -0.676534851202E+03 energy without entropy= -0.676534851202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6134968E-03 (-0.1436731E-03) number of electron 560.0000021 magnetization augmentation part 35.1610218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 1.0093 1.9869 free energy = -0.676534237705E+03 energy without entropy= -0.676534237705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1816818E-03 (-0.8976900E-04) number of electron 560.0000021 magnetization augmentation part 35.1622149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.2401 0.9664 0.9664 free energy = -0.676534056023E+03 energy without entropy= -0.676534056023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1010834E-05 (-0.1226158E-04) number of electron 560.0000021 magnetization augmentation part 35.1617469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 2.4071 1.1025 1.1025 0.8078 free energy = -0.676534055013E+03 energy without entropy= -0.676534055013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.8007046E-06 (-0.2879149E-05) number of electron 560.0000021 magnetization augmentation part 35.1617469 magnetization free energy = -0.676534055813E+03 energy without entropy= -0.676534055813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4395 2 -35.4395 3 -35.1310 4 -35.1310 5 -35.0181 6 -35.0181 7 -35.0181 8 -35.0181 9 -39.1880 10 -39.7103 11 -38.9939 12 -38.9939 13 -38.9345 14 -38.9345 15 -38.9345 16 -38.9345 17 -95.0250 18 -95.0250 19 -95.0250 20 -95.0250 21 -94.8716 22 -94.8716 23 -94.8716 24 -94.8716 25 -93.9085 26 -93.9085 27 -93.5184 28 -93.5184 29 -93.2852 30 -93.2852 31 -93.2852 32 -93.2852 33 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0.00000 284 6.0675 0.00000 285 6.2211 0.00000 286 6.3213 0.00000 287 6.3330 0.00000 288 6.4697 0.00000 289 6.4826 0.00000 290 6.5420 0.00000 291 6.8429 0.00000 292 6.8630 0.00000 293 6.9300 0.00000 294 7.0141 0.00000 295 7.1119 0.00000 296 7.1616 0.00000 297 7.2050 0.00000 298 7.2682 0.00000 299 7.3304 0.00000 300 7.4239 0.00000 301 7.5306 0.00000 302 7.5432 0.00000 303 7.5541 0.00000 304 7.5979 0.00000 305 7.6365 0.00000 306 7.6779 0.00000 307 7.6984 0.00000 308 7.7327 0.00000 309 7.7844 0.00000 310 7.8215 0.00000 311 7.8540 0.00000 312 7.8622 0.00000 313 7.8998 0.00000 314 7.9025 0.00000 315 8.0217 0.00000 316 8.0232 0.00000 317 8.0248 0.00000 318 8.0400 0.00000 319 8.0459 0.00000 320 8.0726 0.00000 321 8.0833 0.00000 322 8.1111 0.00000 323 8.2167 0.00000 324 8.2435 0.00000 325 8.2665 0.00000 326 8.2896 0.00000 327 8.3013 0.00000 328 8.3185 0.00000 329 8.3317 0.00000 330 8.4692 0.00000 331 8.5431 0.00000 332 8.5526 0.00000 333 8.5614 0.00000 334 8.5664 0.00000 335 8.6103 0.00000 336 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-0.050056 -0.015288 -0.014931 15.97355 3.21745 6.63371 0.050056 -0.015288 0.014931 6.18778 4.99073 6.71822 0.050056 0.015288 0.014931 12.49792 4.99073 2.63002 -0.050056 0.015288 -0.014931 12.95010 0.00000 7.57906 -0.043244 -0.000000 0.024845 5.73560 0.00000 1.76918 0.043244 -0.000000 -0.024845 12.02323 0.00000 8.88813 -0.034865 -0.000000 -0.025168 6.66247 0.00000 0.46011 0.034865 -0.000000 0.025168 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6879013956 eV energy without entropy= -688.6879013956 energy(sigma->0) = -688.68790140 d Force = 0.1044416E-01[ 0.929E-02, 0.116E-01] d Energy = 0.1245310E-01-0.201E-02 d Force =-0.4516877E+01[-0.449E+01,-0.455E+01] d Ewald =-0.3430985E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012453 1 .order -0.012418 -0.013668 -0.011168 (g-gl).g = 0.549E-01 g.g = 0.542E-01 gl.gl = 0.641E-01 g(Force) = 0.506E-01 g(Stress)= 0.364E-02 ortho =-0.151E-03 gamma = 0.85648 trial = 0.25277 opt step = 1.01109 (harmonic = 1.38147) maximal distance =0.03794976 next E = -688.712799 (d E = -0.03735) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1735943E-01 (-0.2564570E+01) number of electron 560.0000020 magnetization augmentation part 35.1649190 magnetization free energy = -0.676516695587E+03 energy without entropy= -0.676516695587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4004651E-01 (-0.5322809E-01) number of electron 560.0000020 magnetization augmentation part 35.1569716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0073 1.0073 free energy = -0.676556742100E+03 energy without entropy= -0.676556742100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5465871E-02 (-0.1293037E-02) number of electron 560.0000020 magnetization augmentation part 35.1577081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 1.0078 1.9914 free energy = -0.676551276228E+03 energy without entropy= -0.676551276228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1540927E-02 (-0.7993734E-03) number of electron 560.0000020 magnetization augmentation part 35.1606224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.2375 0.9720 0.9720 free energy = -0.676549735302E+03 energy without entropy= -0.676549735302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1623666E-05 (-0.1078723E-03) number of electron 560.0000020 magnetization augmentation part 35.1591525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 2.3991 1.1073 1.1073 0.8082 free energy = -0.676549733678E+03 energy without entropy= -0.676549733678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1025586E-04 (-0.2515799E-04) number of electron 560.0000020 magnetization augmentation part 35.1586795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 2.3802 1.1996 1.1996 0.9675 0.9675 free energy = -0.676549743934E+03 energy without entropy= -0.676549743934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6344620E-05 (-0.3672777E-05) number of electron 560.0000020 magnetization augmentation part 35.1586795 magnetization free energy = -0.676549737589E+03 energy without entropy= -0.676549737589E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4550 2 -35.4550 3 -35.1424 4 -35.1424 5 -35.0292 6 -35.0292 7 -35.0292 8 -35.0292 9 -39.1754 10 -39.6807 11 -38.9931 12 -38.9931 13 -38.9450 14 -38.9450 15 -38.9450 16 -38.9450 17 -95.0215 18 -95.0215 19 -95.0215 20 -95.0215 21 -94.8662 22 -94.8662 23 -94.8662 24 -94.8662 25 -93.9218 26 -93.9218 27 -93.5202 28 -93.5202 29 -93.2930 30 -93.2930 31 -93.2930 32 -93.2930 33 -74.4053 34 -74.4053 35 -74.4053 36 -74.4053 37 -74.4791 38 -74.4791 39 -74.4791 40 -74.4791 41 -74.5268 42 -74.5268 43 -74.5268 44 -74.5268 45 -74.6680 46 -74.6680 47 -74.6680 48 -74.6680 49 -74.5552 50 -74.5552 51 -74.5552 52 -74.5552 53 -74.5328 54 -74.5328 55 -74.5328 56 -74.5328 57 -74.5964 58 -74.5964 59 -74.5964 60 -74.5964 61 -74.1952 62 -74.1952 63 -74.1952 64 -74.1952 65 -75.7309 66 -75.7309 67 -75.3058 68 -75.3058 69 -75.1823 70 -75.1823 71 -75.1823 72 -75.1823 73 -74.8558 74 -74.8558 75 -74.8558 76 -74.8558 77 -75.1755 78 -75.1755 79 -75.1755 80 -75.1755 81 -75.0495 82 -75.0495 83 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2917160 Edisp (eV): -12.16050 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1130.10868 1130.10868 1130.10868 Ewald -5056.13673 -7973.61398 -7583.32252 -0.00000 0.00000 398.77454 Hartree 6021.77844 4038.45518 4294.35982 0.00001 0.00003 349.57019 E(xc) -2507.91478 -2513.18833 -2511.62097 0.00008 0.00000 0.73263 Local -9190.81902 -4490.43778 -5045.07694 0.00062 -0.00004 -764.52109 n-local -684.50564 -693.02375 -691.42402 0.00298 -0.00262 -2.06412 augment 155.90271 168.19716 161.34609 -0.00015 0.00003 1.91508 Kinetic 10146.48136 10347.34197 10260.94844 0.06860 0.00217 14.66121 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.27602 -13.89523 -13.88229 -0.00000 0.00000 0.48610 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7102353016 eV energy without entropy= -688.7102353016 energy(sigma->0) = -688.71023530 d Force = 0.1758330E-01[ 0.728E-02, 0.279E-01] d Energy = 0.2233391E-01-0.475E-02 d Force =-0.1322152E+02[-0.129E+02,-0.135E+02] d Ewald =-0.9900305E+01-0.332E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9094640E-02 (-0.6362587E+00) number of electron 560.0000014 magnetization augmentation part 35.1587807 magnetization free energy = -0.676540649294E+03 energy without entropy= -0.676540649294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9927695E-02 (-0.1321113E-01) number of electron 560.0000014 magnetization augmentation part 35.1545867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9969 0.9969 free energy = -0.676550576989E+03 energy without entropy= -0.676550576989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1360221E-02 (-0.3224131E-03) number of electron 560.0000014 magnetization augmentation part 35.1559222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 1.0072 1.9888 free energy = -0.676549216768E+03 energy without entropy= -0.676549216768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3931026E-03 (-0.2037242E-03) number of electron 560.0000014 magnetization augmentation part 35.1575827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.2396 0.9690 0.9690 free energy = -0.676548823665E+03 energy without entropy= -0.676548823665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2420180E-05 (-0.2797020E-04) number of electron 560.0000014 magnetization augmentation part 35.1568271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.4068 1.1030 1.1030 0.8061 free energy = -0.676548821245E+03 energy without entropy= -0.676548821245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2428380E-05 (-0.6652548E-05) number of electron 560.0000014 magnetization augmentation part 35.1568271 magnetization free energy = -0.676548823673E+03 energy without entropy= -0.676548823673E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4636 2 -35.4636 3 -35.1487 4 -35.1487 5 -35.0353 6 -35.0353 7 -35.0353 8 -35.0353 9 -39.1686 10 -39.6649 11 -38.9932 12 -38.9932 13 -38.9499 14 -38.9499 15 -38.9499 16 -38.9499 17 -95.0194 18 -95.0194 19 -95.0194 20 -95.0194 21 -94.8635 22 -94.8635 23 -94.8635 24 -94.8635 25 -93.9284 26 -93.9284 27 -93.5210 28 -93.5210 29 -93.2973 30 -93.2973 31 -93.2973 32 -93.2973 33 -74.4045 34 -74.4045 35 -74.4045 36 -74.4045 37 -74.4727 38 -74.4727 39 -74.4727 40 -74.4727 41 -74.5211 42 -74.5211 43 -74.5211 44 -74.5211 45 -74.6731 46 -74.6731 47 -74.6731 48 -74.6731 49 -74.5388 50 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4.97847 2.62660 0.017916 -0.022468 0.043295 12.98353 0.00000 7.59421 -0.117627 0.000000 -0.001557 5.74208 0.00000 1.75685 0.117627 0.000000 0.001557 12.05044 0.00000 8.89312 -0.081191 0.000000 -0.052900 6.67516 0.00000 0.45794 0.081191 0.000000 0.052900 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7127431710 eV energy without entropy= -688.7127431710 energy(sigma->0) = -688.71274317 d Force = 0.8583278E-03[-0.191E-02, 0.363E-02] d Energy = 0.2507869E-02-0.165E-02 d Force =-0.6369692E+01[-0.630E+01,-0.644E+01] d Ewald =-0.4697977E+01-0.167E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.6414479E-02 (-0.2227011E+00) number of electron 560.0000013 magnetization augmentation part 35.1605638 magnetization free energy = -0.676555235724E+03 energy without entropy= -0.676555235724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3531144E-02 (-0.4801938E-02) number of electron 560.0000013 magnetization augmentation part 35.1554376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 1.0452 free energy = -0.676558766868E+03 energy without entropy= -0.676558766868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5441569E-03 (-0.1145131E-03) number of electron 560.0000013 magnetization augmentation part 35.1549443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 1.0418 1.9010 free energy = -0.676558222711E+03 energy without entropy= -0.676558222711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1429409E-03 (-0.6619256E-04) number of electron 560.0000013 magnetization augmentation part 35.1558747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 2.2383 1.0176 1.0176 free energy = -0.676558079770E+03 energy without entropy= -0.676558079770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4878530E-06 (-0.9483144E-05) number of electron 560.0000013 magnetization augmentation part 35.1558747 magnetization free energy = -0.676558080258E+03 energy without entropy= -0.676558080258E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24043 0.00000 3.89862 0.038727 -0.000000 -0.016825 5.49344 0.00000 5.45299 -0.038727 -0.000000 0.016825 2.91773 0.00000 8.82352 0.013378 -0.000000 -0.028351 15.81614 0.00000 0.52809 -0.013378 -0.000000 0.028351 22.68820 5.03885 7.83726 -0.009750 -0.009149 -0.018549 15.67243 5.03885 1.33571 0.009750 -0.009149 0.018549 5.85905 3.13869 1.42503 0.009750 0.009149 0.018549 12.87482 3.13869 7.92658 -0.009750 0.009149 -0.018549 9.36693 0.00000 4.67580 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.46024 4.08877 4.72046 0.000000 -0.000000 -0.000000 14.27363 4.08877 4.63115 0.000000 -0.000000 -0.000000 19.40764 4.06117 2.19663 0.009619 -0.030526 0.049580 18.95300 4.06117 6.97635 -0.009619 -0.030526 -0.049580 9.13961 4.11637 7.06566 -0.009619 0.030526 -0.049580 9.59426 4.11637 2.28594 0.009619 0.030526 0.049580 21.06788 5.40747 4.73890 -0.061033 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20.26505 1.82324 5.82959 -0.079654 0.041768 0.016846 18.09559 1.82324 3.34338 0.079654 0.041768 -0.016846 8.28220 6.35430 3.43270 0.079654 -0.041768 -0.016846 10.45166 6.35430 5.91891 -0.079654 -0.041768 0.016846 19.18324 1.58771 6.92666 0.035153 0.001595 -0.018711 19.17739 1.58771 2.24632 -0.035153 0.001595 0.018711 9.36401 6.58983 2.33563 -0.035153 -0.001595 0.018711 9.36986 6.58983 7.01597 0.035153 -0.001595 -0.018711 3.68614 2.04931 3.13934 0.003743 0.053615 0.021388 15.04773 2.04931 6.21226 -0.003743 0.053615 -0.021388 24.86111 6.12823 6.12295 -0.003743 -0.053615 -0.021388 13.49952 6.12823 3.05003 0.003743 -0.053615 0.021388 22.34724 3.20151 2.53665 0.017866 0.029745 0.043309 16.01339 3.20151 6.63633 -0.017866 0.029745 -0.043309 6.20001 4.97603 6.72565 -0.017866 -0.029745 -0.043309 12.53386 4.97603 2.62596 0.017866 -0.029745 0.043309 12.98975 0.00000 7.59719 -0.088790 -0.000000 -0.013352 5.74412 0.00000 1.75442 0.088790 -0.000000 0.013352 12.05557 0.00000 8.89398 -0.081923 -0.000000 -0.044762 6.67830 0.00000 0.45762 0.081923 -0.000000 0.044762 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7230502110 eV energy without entropy= -688.7230502110 energy(sigma->0) = -688.72305021 d Force = 0.9444376E-02[ 0.840E-02, 0.105E-01] d Energy = 0.1030704E-01-0.863E-03 d Force =-0.2252039E+01[-0.223E+01,-0.228E+01] d Ewald =-0.2001369E+01-0.251E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010307 1 .order -0.010284 -0.011456 -0.009113 (g-gl).g = 0.115E+00 g.g = 0.113E+00 gl.gl = 0.542E-01 g(Force) = 0.112E+00 g(Stress)= 0.159E-02 ortho =-0.136E-02 gamma = 2.11260 trial = 0.10376 opt step = 0.41505 (harmonic = 0.50723) maximal distance =0.03364042 next E = -688.740744 (d E = -0.02800) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1241378E-01 (-0.2000204E+01) number of electron 560.0000009 magnetization augmentation part 35.1685799 magnetization free energy = -0.676545665986E+03 energy without entropy= -0.676545665986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3147431E-01 (-0.4276602E-01) number of electron 560.0000009 magnetization augmentation part 35.1541506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 1.0413 free energy = -0.676577140297E+03 energy without entropy= -0.676577140297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4949595E-02 (-0.1028055E-02) number of electron 560.0000009 magnetization augmentation part 35.1509115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 1.0445 1.8921 free energy = -0.676572190702E+03 energy without entropy= -0.676572190702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1316738E-02 (-0.5823026E-03) number of electron 560.0000009 magnetization augmentation part 35.1533733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.2468 1.0218 1.0218 free energy = -0.676570873964E+03 energy without entropy= -0.676570873964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1071142E-04 (-0.8551175E-04) number of electron 560.0000009 magnetization augmentation part 35.1534500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 2.3704 1.1197 1.1197 0.8519 free energy = -0.676570884675E+03 energy without entropy= -0.676570884675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2824105E-05 (-0.1237769E-04) number of electron 560.0000009 magnetization augmentation part 35.1538021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.4091 0.9711 0.9711 1.2987 1.2987 free energy = -0.676570887499E+03 energy without entropy= -0.676570887499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4902911E-05 (-0.1880411E-05) number of electron 560.0000009 magnetization augmentation part 35.1538021 magnetization free energy = -0.676570882596E+03 energy without entropy= -0.676570882596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4739 2 -35.4739 3 -35.1658 4 -35.1658 5 -35.0365 6 -35.0365 7 -35.0365 8 -35.0365 9 -39.1667 10 -39.7123 11 -39.0011 12 -39.0011 13 -38.9717 14 -38.9717 15 -38.9717 16 -38.9717 17 -95.0328 18 -95.0328 19 -95.0328 20 -95.0328 21 -94.8690 22 -94.8690 23 -94.8690 24 -94.8690 25 -93.9217 26 -93.9217 27 -93.5386 28 -93.5386 29 -93.2788 30 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22.38060 3.19413 2.53170 0.019697 0.051597 0.044013 16.03381 3.19413 6.63688 -0.019697 0.051597 -0.044013 6.20593 4.96870 6.72921 -0.019697 -0.051597 -0.044013 12.55273 4.96870 2.62404 0.019697 -0.051597 0.044013 13.00842 0.00000 7.60613 -0.003608 0.000000 -0.047613 5.75025 0.00000 1.74712 0.003608 0.000000 0.047613 12.07096 0.00000 8.89656 -0.084347 0.000000 -0.022490 6.68770 0.00000 0.45669 0.084347 0.000000 0.022490 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7391557738 eV energy without entropy= -688.7391557738 energy(sigma->0) = -688.73915577 d Force = 0.1552956E-01[ 0.583E-02, 0.252E-01] d Energy = 0.1610556E-01-0.576E-03 d Force =-0.6503940E+01[-0.629E+01,-0.672E+01] d Ewald =-0.5720182E+01-0.784E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.1310630E-02 (-0.9047772E-01) number of electron 560.0000009 magnetization augmentation part 35.1559880 magnetization free energy = -0.676569576869E+03 energy without entropy= -0.676569576869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1427217E-02 (-0.1947973E-02) number of electron 560.0000009 magnetization augmentation part 35.1528789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.676571004086E+03 energy without entropy= -0.676571004086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2281439E-03 (-0.4691957E-04) number of electron 560.0000009 magnetization augmentation part 35.1527017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 1.0463 1.8825 free energy = -0.676570775942E+03 energy without entropy= -0.676570775942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6368295E-04 (-0.2763054E-04) number of electron 560.0000009 magnetization augmentation part 35.1532785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 2.2329 1.0135 1.0135 free energy = -0.676570712259E+03 energy without entropy= -0.676570712259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5729235E-06 (-0.4127069E-05) number of electron 560.0000009 magnetization augmentation part 35.1532785 magnetization free energy = -0.676570711686E+03 energy without entropy= -0.676570711686E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4754 2 -35.4754 3 -35.1688 4 -35.1688 5 -35.0362 6 -35.0362 7 -35.0362 8 -35.0362 9 -39.1661 10 -39.7208 11 -39.0024 12 -39.0024 13 -38.9756 14 -38.9756 15 -38.9756 16 -38.9756 17 -95.0350 18 -95.0350 19 -95.0350 20 -95.0350 21 -94.8702 22 -94.8702 23 -94.8702 24 -94.8702 25 -93.9201 26 -93.9201 27 -93.5421 28 -93.5421 29 -93.2753 30 -93.2753 31 -93.2753 32 -93.2753 33 -74.4295 34 -74.4295 35 -74.4295 36 -74.4295 37 -74.4745 38 -74.4745 39 -74.4745 40 -74.4745 41 -74.5425 42 -74.5425 43 -74.5425 44 -74.5425 45 -74.6974 46 -74.6974 47 -74.6974 48 -74.6974 49 -74.6015 50 -74.6015 51 -74.6015 52 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0.00000 7.60803 0.014649 -0.000000 -0.054762 5.75155 0.00000 1.74557 -0.014649 -0.000000 0.054762 12.07423 0.00000 8.89711 -0.084857 -0.000000 -0.017575 6.68970 0.00000 0.45649 0.084857 -0.000000 0.017575 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7397114481 eV energy without entropy= -688.7397114481 energy(sigma->0) = -688.73971145 d Force = 0.8021639E-03[ 0.365E-03, 0.124E-02] d Energy = 0.5556743E-03 0.246E-03 d Force =-0.1320623E+01[-0.131E+01,-0.133E+01] d Ewald =-0.1154762E+01-0.166E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8076686E-02 (-0.2935908E+00) number of electron 560.0000006 magnetization augmentation part 35.1632560 magnetization free energy = -0.676578788945E+03 energy without entropy= -0.676578788945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4401142E-02 (-0.6360647E-02) number of electron 560.0000006 magnetization augmentation part 35.1552390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.676583190087E+03 energy without entropy= -0.676583190087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6179203E-03 (-0.1658995E-03) number of electron 560.0000006 magnetization augmentation part 35.1528094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 0.9864 2.0818 free energy = -0.676582572167E+03 energy without entropy= -0.676582572167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1572347E-03 (-0.1060973E-03) number of electron 560.0000006 magnetization augmentation part 35.1541865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 2.2925 0.9407 0.9407 free energy = -0.676582414932E+03 energy without entropy= -0.676582414932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9299125E-05 (-0.1581177E-04) number of electron 560.0000006 magnetization augmentation part 35.1545169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 2.3572 1.0969 1.0969 0.8206 free energy = -0.676582405633E+03 energy without entropy= -0.676582405633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1760956E-05 (-0.4489382E-05) number of electron 560.0000006 magnetization augmentation part 35.1545169 magnetization free energy = -0.676582403872E+03 energy without entropy= -0.676582403872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4787 2 -35.4787 3 -35.1726 4 -35.1726 5 -35.0404 6 -35.0404 7 -35.0404 8 -35.0404 9 -39.1692 10 -39.7108 11 -39.0157 12 -39.0157 13 -38.9806 14 -38.9806 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15.07970 2.04180 6.21635 -0.026435 0.007869 -0.023696 24.91496 6.11322 6.12231 -0.026435 -0.007869 -0.023696 13.52673 6.11322 3.04497 0.026435 -0.007869 0.023696 22.39781 3.19065 2.52964 -0.006995 0.060203 0.027093 16.04388 3.19065 6.63764 0.006995 0.060203 -0.027093 6.20862 4.96438 6.73168 0.006995 -0.060203 -0.027093 12.56255 4.96438 2.62368 -0.006995 -0.060203 0.027093 13.01804 0.00000 7.61164 0.058223 0.000000 -0.062261 5.75313 0.00000 1.74373 -0.058223 0.000000 0.062261 12.07795 0.00000 8.89898 -0.076548 0.000000 0.010017 6.69321 0.00000 0.45638 0.076548 0.000000 -0.010017 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7516151637 eV energy without entropy= -688.7516151636 energy(sigma->0) = -688.75161516 d Force = 0.1200393E-01[ 0.103E-01, 0.138E-01] d Energy = 0.1190372E-01 0.100E-03 d Force = 0.4046298E-01[ 0.604E-01, 0.205E-01] d Ewald =-0.6841576E+00 0.725E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011904 1 .order -0.011924 -0.013568 -0.010281 (g-gl).g = 0.684E-01 g.g = 0.754E-01 gl.gl = 0.113E+00 g(Force) = 0.734E-01 g(Stress)= 0.204E-02 ortho = 0.451E-03 gamma = 0.60407 trial = 0.17925 opt step = 0.71701 (harmonic = 0.73996) maximal distance =0.03511403 next E = -688.767716 (d E = -0.02800) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1664638E-01 (-0.2642137E+01) number of electron 560.0000000 magnetization augmentation part 35.1849387 magnetization free energy = -0.676565759253E+03 energy without entropy= -0.676565759253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3952325E-01 (-0.5664675E-01) number of electron 560.0000001 magnetization augmentation part 35.1625195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.0190 free energy = -0.676605282506E+03 energy without entropy= -0.676605282506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5685780E-02 (-0.1492324E-02) number of electron 560.0000000 magnetization augmentation part 35.1525581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 0.9893 2.0750 free energy = -0.676599596726E+03 energy without entropy= -0.676599596726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1425437E-02 (-0.9228022E-03) number of electron 560.0000000 magnetization augmentation part 35.1560456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 2.3054 0.9533 0.9533 free energy = -0.676598171289E+03 energy without entropy= -0.676598171289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5857188E-04 (-0.1379444E-03) number of electron 560.0000000 magnetization augmentation part 35.1570382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.3680 0.8212 1.1049 1.1049 free energy = -0.676598112717E+03 energy without entropy= -0.676598112717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4722024E-05 (-0.3655515E-04) number of electron 560.0000000 magnetization augmentation part 35.1571211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.3888 1.1797 1.1797 0.9343 0.9343 free energy = -0.676598107995E+03 energy without entropy= -0.676598107995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1299137E-04 (-0.4177010E-05) number of electron 560.0000000 magnetization augmentation part 35.1575750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 2.6276 1.9931 1.1775 0.9180 0.9693 0.9693 free energy = -0.676598095004E+03 energy without entropy= -0.676598095004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.4421185E-05 (-0.1431152E-05) number of electron 560.0000000 magnetization augmentation part 35.1575750 magnetization free energy = -0.676598090583E+03 energy without entropy= -0.676598090583E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4904 2 -35.4904 3 -35.1835 4 -35.1835 5 -35.0552 6 -35.0552 7 -35.0552 8 -35.0552 9 -39.1795 10 -39.6743 11 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6.58500 7.02720 0.014501 -0.000132 0.041066 3.69483 2.03825 3.14034 0.040425 -0.152853 0.002219 15.09804 2.03825 6.22031 -0.040425 -0.152853 -0.002219 24.94623 6.10272 6.12309 -0.040425 0.152853 -0.002219 13.54302 6.10272 3.04312 0.040425 0.152853 0.002219 22.42816 3.18491 2.52660 -0.090881 0.072248 -0.025306 16.06110 3.18491 6.63961 0.090881 0.072248 0.025306 6.21290 4.95606 6.73683 0.090881 -0.072248 0.025306 12.57997 4.95606 2.62382 -0.090881 -0.072248 -0.025306 13.03501 0.00000 7.62246 0.192087 -0.000000 -0.085145 5.75786 0.00000 1.73819 -0.192087 -0.000000 0.085145 12.08913 0.00000 8.90461 -0.052675 -0.000000 0.092003 6.70375 0.00000 0.45604 0.052675 -0.000000 -0.092003 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7679972520 eV energy without entropy= -688.7679972520 energy(sigma->0) = -688.76799725 d Force = 0.1527504E-01[-0.224E-03, 0.308E-01] d Energy = 0.1638209E-01-0.111E-02 d Force = 0.3201871E+00[ 0.500E+00, 0.141E+00] d Ewald =-0.1783738E+01 0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1199733E-01 (-0.5362649E+00) number of electron 559.9999996 magnetization augmentation part 35.1610133 magnetization free energy = -0.676610092337E+03 energy without entropy= -0.676610092337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7499327E-02 (-0.1138244E-01) number of electron 559.9999996 magnetization augmentation part 35.1459488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 1.0126 free energy = -0.676617591664E+03 energy without entropy= -0.676617591664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1246599E-02 (-0.3099523E-03) number of electron 559.9999996 magnetization augmentation part 35.1450835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 0.9951 1.8114 free energy = -0.676616345065E+03 energy without entropy= -0.676616345065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3214896E-03 (-0.1940785E-03) number of electron 559.9999996 magnetization augmentation part 35.1468791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.1574 0.9911 0.9911 free energy = -0.676616023576E+03 energy without entropy= -0.676616023576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2337094E-04 (-0.2671816E-04) number of electron 559.9999996 magnetization augmentation part 35.1474203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.3522 1.1056 1.1056 0.8250 free energy = -0.676616000205E+03 energy without entropy= -0.676616000205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3123008E-05 (-0.6467343E-05) number of electron 559.9999996 magnetization augmentation part 35.1474203 magnetization free energy = -0.676616003328E+03 energy without entropy= -0.676616003328E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4918 2 -35.4918 3 -35.1881 4 -35.1881 5 -35.0568 6 -35.0568 7 -35.0568 8 -35.0568 9 -39.1794 10 -39.6629 11 -39.0625 12 -39.0625 13 -39.0101 14 -39.0101 15 -39.0101 16 -39.0101 17 -95.0777 18 -95.0777 19 -95.0777 20 -95.0777 21 -94.8684 22 -94.8684 23 -94.8684 24 -94.8684 25 -93.8997 26 -93.8997 27 -93.5487 28 -93.5487 29 -93.2773 30 -93.2773 31 -93.2773 32 -93.2773 33 -74.4091 34 -74.4091 35 -74.4091 36 -74.4091 37 -74.5272 38 -74.5272 39 -74.5272 40 -74.5272 41 -74.5762 42 -74.5762 43 -74.5762 44 -74.5762 45 -74.7213 46 -74.7213 47 -74.7213 48 -74.7213 49 -74.5736 50 -74.5736 51 -74.5736 52 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XC(G=0): -8.5224 alpha+bet : -7.6933 Fermi energy: -0.2059863656 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2095 2.00000 2 -28.2095 2.00000 3 -27.9211 2.00000 4 -27.9210 2.00000 5 -27.7860 2.00000 6 -27.7860 2.00000 7 -27.7798 2.00000 8 -27.7797 2.00000 9 -23.4821 2.00000 10 -23.4732 2.00000 11 -23.4139 2.00000 12 -23.4115 2.00000 13 -23.2594 2.00000 14 -23.2520 2.00000 15 -23.1992 2.00000 16 -23.1934 2.00000 17 -20.4072 2.00000 18 -20.3943 2.00000 19 -20.1406 2.00000 20 -20.1220 2.00000 21 -19.9903 2.00000 22 -19.9680 2.00000 23 -19.9590 2.00000 24 -19.9546 2.00000 25 -19.9150 2.00000 26 -19.9024 2.00000 27 -19.8641 2.00000 28 -19.8633 2.00000 29 -19.7777 2.00000 30 -19.7768 2.00000 31 -19.7262 2.00000 32 -19.7218 2.00000 33 -19.7033 2.00000 34 -19.6975 2.00000 35 -19.6431 2.00000 36 -19.6233 2.00000 37 -19.4829 2.00000 38 -19.4828 2.00000 39 -19.3388 2.00000 40 -19.3138 2.00000 41 -19.2676 2.00000 42 -19.2635 2.00000 43 -19.2313 2.00000 44 -19.2263 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0.034845 8.44201 6.72460 0.24372 -0.013412 -0.031461 0.034845 10.36205 6.72460 9.11921 0.013412 -0.031461 -0.034845 21.12680 3.00869 1.31448 -0.029252 0.018840 -0.027385 17.38695 3.00869 7.85078 0.029252 0.018840 0.027385 7.53211 5.12575 7.94962 0.029252 -0.018840 0.027385 11.27196 5.12575 1.41331 -0.029252 -0.018840 -0.027385 22.63756 5.43773 4.82542 -0.093118 0.011565 0.010260 15.87620 5.43773 4.33984 0.093118 0.011565 -0.010260 6.02135 2.69671 4.43868 0.093118 -0.011565 -0.010260 12.78271 2.69671 4.92425 -0.093118 -0.011565 0.010260 3.40393 2.69752 0.12959 -0.028581 -0.003401 0.010868 15.40013 2.69752 9.23334 0.028581 -0.003401 -0.010868 25.25498 5.43692 9.13451 0.028581 0.003401 -0.010868 13.25878 5.43692 0.03076 -0.028581 0.003401 0.010868 0.81284 0.00000 2.11955 -0.211298 -0.000000 -0.125342 17.99123 0.00000 7.24338 0.211298 -0.000000 0.125342 9.83517 0.00000 6.68911 -0.017604 -0.000000 -0.095123 8.96889 0.00000 2.67383 0.017604 -0.000000 0.095123 3.58385 2.83831 6.16479 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-0.064056 0.014333 12.58787 4.95142 2.62347 -0.065678 -0.064056 -0.014333 13.04567 0.00000 7.62641 0.125440 -0.000000 -0.056644 5.75839 0.00000 1.73652 -0.125440 -0.000000 0.056644 12.09445 0.00000 8.90813 -0.041870 -0.000000 0.082067 6.70961 0.00000 0.45480 0.041870 -0.000000 -0.082067 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7844122852 eV energy without entropy= -688.7844122852 energy(sigma->0) = -688.78441229 d Force = 0.1567305E-01[ 0.128E-01, 0.185E-01] d Energy = 0.1641503E-01-0.742E-03 d Force =-0.9466252E+00[-0.892E+00,-0.100E+01] d Ewald =-0.2316231E+01 0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016415 1 .order -0.016319 -0.019578 -0.013061 (g-gl).g = 0.834E-01 g.g = 0.849E-01 gl.gl = 0.754E-01 g(Force) = 0.845E-01 g(Stress)= 0.430E-03 ortho = 0.359E-02 gamma = 1.10619 trial = 0.22033 opt step = 0.57885 (harmonic = 0.66191) maximal distance =0.03154844 next E = -688.795451 (d E = -0.02745) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5300300E-03 (-0.1419688E+01) number of electron 559.9999992 magnetization augmentation part 35.1528549 magnetization free energy = -0.676615470175E+03 energy without entropy= -0.676615470175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1993066E-01 (-0.3005199E-01) number of electron 559.9999992 magnetization augmentation part 35.1288686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0159 1.0159 free energy = -0.676635400835E+03 energy without entropy= -0.676635400835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3281857E-02 (-0.8227616E-03) number of electron 559.9999992 magnetization augmentation part 35.1267908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 0.9964 1.8126 free energy = -0.676632118978E+03 energy without entropy= -0.676632118978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8387636E-03 (-0.5026025E-03) number of electron 559.9999992 magnetization augmentation part 35.1295526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.1681 0.9919 0.9919 free energy = -0.676631280214E+03 energy without entropy= -0.676631280214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5446004E-04 (-0.6887082E-04) number of electron 559.9999992 magnetization augmentation part 35.1304207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.3576 1.1067 1.1067 0.8242 free energy = -0.676631225754E+03 energy without entropy= -0.676631225754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1065672E-04 (-0.1678537E-04) number of electron 559.9999992 magnetization augmentation part 35.1307518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 2.3445 1.4544 1.1097 0.9142 0.9142 free energy = -0.676631236411E+03 energy without entropy= -0.676631236411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6234441E-05 (-0.1812707E-05) number of electron 559.9999992 magnetization augmentation part 35.1307518 magnetization free energy = -0.676631230176E+03 energy without entropy= -0.676631230176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4937 2 -35.4937 3 -35.1972 4 -35.1972 5 -35.0594 6 -35.0594 7 -35.0594 8 -35.0594 9 -39.1779 10 -39.6453 11 -39.0670 12 -39.0670 13 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-0.002688 0.087922 10.73476 3.00222 6.18162 0.042114 -0.002688 -0.087922 20.71677 6.69010 4.20219 -0.016163 -0.070510 -0.016980 17.83685 6.69010 4.96153 0.016163 -0.070510 0.016980 7.97118 1.43372 5.06299 0.016163 0.070510 0.016980 10.85109 1.43372 4.30365 -0.016163 0.070510 -0.016980 20.23488 1.40751 9.01846 0.012472 0.081989 -0.011915 18.31874 1.40751 0.14527 -0.012472 0.081989 0.011915 8.45307 6.71630 0.24673 -0.012472 -0.081989 0.011915 10.36920 6.71630 9.11991 0.012472 -0.081989 -0.011915 21.14794 3.00326 1.30955 -0.060367 0.019043 -0.005391 17.40568 3.00326 7.85418 0.060367 0.019043 0.005391 7.54000 5.12055 7.95564 0.060367 -0.019043 0.005391 11.28227 5.12055 1.41100 -0.060367 -0.019043 -0.005391 22.65722 5.43215 4.82320 -0.106398 -0.046096 0.004108 15.89641 5.43215 4.34053 0.106398 -0.046096 -0.004108 6.03073 2.69167 4.44199 0.106398 0.046096 -0.004108 12.79154 2.69167 4.92465 -0.106398 0.046096 0.004108 3.40333 2.69607 0.12853 -0.098817 -0.013963 0.022915 15.41894 2.69607 9.23811 0.098817 -0.013963 -0.022915 25.28462 5.42774 9.13665 0.098817 0.013963 -0.022915 13.26901 5.42774 0.02708 -0.098817 0.013963 0.022915 0.81961 0.00000 2.11126 -0.148343 -0.000000 0.031780 18.00266 0.00000 7.25538 0.148343 -0.000000 -0.031780 9.85329 0.00000 6.68807 0.080296 -0.000000 -0.001041 8.96898 0.00000 2.67857 -0.080296 -0.000000 0.001041 3.58580 2.83298 6.16581 0.117268 -0.002291 0.074786 15.23647 2.83298 3.20083 -0.117268 -0.002291 -0.074786 25.10215 5.29083 3.09937 -0.117268 0.002291 -0.074786 13.45147 5.29083 6.06436 0.117268 0.002291 0.074786 20.18468 5.86160 1.47073 -0.028337 -0.012943 0.042993 18.36894 5.86160 7.69299 0.028337 -0.012943 -0.042993 8.50326 2.26222 7.79445 0.028337 0.012943 -0.042993 10.31901 2.26222 1.57219 -0.028337 0.012943 0.042993 19.54925 2.16445 6.20242 0.014048 0.028739 -0.050661 19.00437 2.16445 2.96130 -0.014048 0.028739 0.050661 9.13870 5.95937 3.06276 -0.014048 -0.028739 0.050661 9.68357 5.95937 6.30388 0.014048 -0.028739 -0.050661 3.56909 3.00411 3.22717 0.032441 0.020741 0.016512 15.25318 3.00411 6.13947 -0.032441 0.020741 -0.016512 25.11885 5.11970 6.03802 -0.032441 -0.020741 -0.016512 13.43477 5.11970 3.12571 0.032441 -0.020741 0.016512 12.11727 0.00000 7.93465 0.045724 -0.000000 -0.053731 6.70500 0.00000 1.43199 -0.045724 -0.000000 0.053731 1.80182 0.00000 2.00251 0.046083 -0.000000 0.004134 17.02045 0.00000 7.36413 -0.046083 -0.000000 -0.004134 0.71518 0.00000 3.08522 -0.042445 -0.000000 -0.099607 18.10709 0.00000 6.28142 0.042445 -0.000000 0.099607 10.79368 0.00000 7.04098 -0.021875 -0.000000 0.071811 8.02859 0.00000 2.32566 0.021875 -0.000000 -0.071811 9.31639 0.00000 7.49880 -0.037066 -0.000000 -0.028574 9.50588 0.00000 1.86784 0.037066 -0.000000 0.028574 4.21316 2.48202 6.87358 -0.026833 0.043826 -0.055561 14.60911 2.48202 2.49306 0.026833 0.043826 0.055561 24.47479 5.64179 2.39160 0.026833 -0.043826 0.055561 14.07883 5.64179 6.77213 -0.026833 -0.043826 -0.055561 3.02755 2.06669 5.90599 -0.043342 -0.107046 -0.051346 15.79472 2.06669 3.46065 0.043342 -0.107046 0.051346 25.66040 6.05712 3.35920 0.043342 0.107046 0.051346 12.89323 6.05712 5.80453 -0.043342 0.107046 -0.051346 21.13966 5.87088 1.20598 0.024358 -0.006380 -0.058950 17.41396 5.87088 7.95775 -0.024358 -0.006380 0.058950 7.54829 2.25293 8.05921 -0.024358 0.006380 0.058950 11.27398 2.25293 1.30743 0.024358 0.006380 -0.058950 20.17033 6.37488 2.30861 0.060173 -0.031856 0.041912 18.38329 6.37488 6.85512 -0.060173 -0.031856 -0.041912 8.51762 1.74893 6.95657 -0.060173 0.031856 -0.041912 10.30465 1.74893 2.41007 0.060173 0.031856 0.041912 20.35862 1.81884 5.77144 -0.029279 0.043641 -0.013811 18.19501 1.81884 3.39228 0.029279 0.043641 0.013811 8.32933 6.30497 3.49374 0.029279 -0.043641 0.013811 10.49294 6.30497 5.87290 -0.029279 -0.043641 -0.013811 19.36373 1.54173 6.93284 0.011488 0.001409 0.063987 19.18989 1.54173 2.23088 -0.011488 0.001409 -0.063987 9.32421 6.58209 2.33234 -0.011488 -0.001409 -0.063987 9.49806 6.58209 7.03430 0.011488 -0.001409 0.063987 3.70061 2.02966 3.14200 0.017121 -0.035327 0.002464 15.12166 2.02966 6.22464 -0.017121 -0.035327 -0.002464 24.98734 6.09415 6.12319 -0.017121 0.035327 -0.002464 13.56628 6.09415 3.04054 0.017121 0.035327 0.002464 22.46639 3.17993 2.52142 -0.024188 0.050914 0.003622 16.08723 3.17993 6.64230 0.024188 0.050914 -0.003622 6.22155 4.94389 6.74376 0.024188 -0.050914 -0.003622 12.60072 4.94389 2.62288 -0.024188 -0.050914 0.003622 13.06301 0.00000 7.63283 0.018641 -0.000000 -0.011361 5.75926 0.00000 1.73381 -0.018641 -0.000000 0.011361 12.10311 0.00000 8.91385 -0.024369 -0.000000 0.065079 6.71916 0.00000 0.45279 0.024369 -0.000000 -0.065079 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7970962840 eV energy without entropy= -688.7970962840 energy(sigma->0) = -688.79709628 d Force = 0.1338255E-01[ 0.588E-02, 0.209E-01] d Energy = 0.1268400E-01 0.699E-03 d Force =-0.1321081E+01[-0.118E+01,-0.146E+01] d Ewald =-0.3525714E+01 0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2064359E-03 (-0.7508838E-01) number of electron 559.9999992 magnetization augmentation part 35.1318814 magnetization free energy = -0.676631442846E+03 energy without entropy= -0.676631442846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1056185E-02 (-0.1599454E-02) number of electron 559.9999992 magnetization augmentation part 35.1262692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.676632499032E+03 energy without entropy= -0.676632499032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1746734E-03 (-0.4351425E-04) number of electron 559.9999992 magnetization augmentation part 35.1261938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 0.9964 1.8061 free energy = -0.676632324358E+03 energy without entropy= -0.676632324358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.4686810E-04 (-0.2746074E-04) number of electron 559.9999992 magnetization augmentation part 35.1269056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.1557 0.9872 0.9872 free energy = -0.676632277490E+03 energy without entropy= -0.676632277490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4320049E-05 (-0.3754441E-05) number of electron 559.9999992 magnetization augmentation part 35.1269056 magnetization free energy = -0.676632273170E+03 energy without entropy= -0.676632273170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4939 2 -35.4939 3 -35.1992 4 -35.1992 5 -35.0597 6 -35.0597 7 -35.0597 8 -35.0597 9 -39.1771 10 -39.6415 11 -39.0680 12 -39.0680 13 -39.0433 14 -39.0433 15 -39.0433 16 -39.0433 17 -95.0888 18 -95.0888 19 -95.0888 20 -95.0888 21 -94.8721 22 -94.8721 23 -94.8721 24 -94.8721 25 -93.9116 26 -93.9116 27 -93.5597 28 -93.5597 29 -93.2830 30 -93.2830 31 -93.2830 32 -93.2830 33 -74.4205 34 -74.4205 35 -74.4205 36 -74.4205 37 -74.5711 38 -74.5711 39 -74.5711 40 -74.5711 41 -74.5962 42 -74.5963 43 -74.5962 44 -74.5963 45 -74.7222 46 -74.7222 47 -74.7222 48 -74.7222 49 -74.5778 50 -74.5778 51 -74.5778 52 -74.5778 53 -74.5449 54 -74.5449 55 -74.5449 56 -74.5449 57 -74.6313 58 -74.6313 59 -74.6313 60 -74.6313 61 -74.1673 62 -74.1673 63 -74.1673 64 -74.1673 65 -75.6269 66 -75.6269 67 -75.1128 68 -75.1128 69 -75.2214 70 -75.2214 71 -75.2214 72 -75.2214 73 -74.8295 74 -74.8295 75 -74.8295 76 -74.8295 77 -75.2737 78 -75.2737 79 -75.2737 80 -75.2737 81 -75.0735 82 -75.0735 83 -75.0735 84 -75.0735 85 -75.1103 86 -75.1103 87 -38.9904 88 -38.9904 89 -39.4199 90 -39.4199 91 -38.1276 92 -38.1276 93 -39.2362 94 -39.2362 95 -38.2815 96 -38.2815 97 -38.2815 98 -38.2815 99 -38.8817 100 -38.8817 101 -38.8817 102 -38.8817 103 -38.1824 104 -38.1824 105 -38.1824 106 -38.1824 107 -38.6047 108 -38.6047 109 -38.6047 110 -38.6047 111 -38.9029 112 -38.9029 113 -38.9029 114 -38.9029 115 -39.0029 116 -39.0029 117 -39.0029 118 -39.0029 119 -38.6372 120 -38.6372 121 -38.6372 122 -38.6372 123 -38.3493 124 -38.3493 125 -38.3493 126 -38.3493 127 -38.5794 128 -38.5794 129 -38.8044 130 -38.8044 E-fermi : -0.2225 XC(G=0): -8.5194 alpha+bet : -7.6867 Fermi energy: -0.2224516191 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2114 2.00000 2 -28.2114 2.00000 3 -27.9315 2.00000 4 -27.9315 2.00000 5 -27.7883 2.00000 6 -27.7883 2.00000 7 -27.7822 2.00000 8 -27.7821 2.00000 9 -23.4894 2.00000 10 -23.4806 2.00000 11 -23.4211 2.00000 12 -23.4186 2.00000 13 -23.2575 2.00000 14 -23.2499 2.00000 15 -23.1965 2.00000 16 -23.1906 2.00000 17 -20.3756 2.00000 18 -20.3617 2.00000 19 -20.0900 2.00000 20 -20.0722 2.00000 21 -20.0094 2.00000 22 -19.9870 2.00000 23 -19.9383 2.00000 24 -19.9313 2.00000 25 -19.9262 2.00000 26 -19.9137 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2.00000 127 -7.1155 2.00000 128 -7.0505 2.00000 129 -6.9336 2.00000 130 -6.8751 2.00000 131 -6.7443 2.00000 132 -6.7405 2.00000 133 -6.7390 2.00000 134 -6.7020 2.00000 135 -6.6747 2.00000 136 -6.6246 2.00000 137 -6.5647 2.00000 138 -6.4925 2.00000 139 -6.4677 2.00000 140 -6.3889 2.00000 141 -6.3852 2.00000 142 -6.3524 2.00000 143 -6.2648 2.00000 144 -6.2550 2.00000 145 -6.1113 2.00000 146 -6.0888 2.00000 147 -5.9131 2.00000 148 -5.8709 2.00000 149 -5.5834 2.00000 150 -5.5498 2.00000 151 -5.4511 2.00000 152 -5.4372 2.00000 153 -5.3901 2.00000 154 -5.3033 2.00000 155 -5.0963 2.00000 156 -5.0213 2.00000 157 -5.0020 2.00000 158 -4.8414 2.00000 159 -4.8232 2.00000 160 -4.7963 2.00000 161 -4.7398 2.00000 162 -4.5960 2.00000 163 -4.5909 2.00000 164 -4.5707 2.00000 165 -4.4052 2.00000 166 -4.4048 2.00000 167 -4.2378 2.00000 168 -4.2132 2.00000 169 -3.9320 2.00000 170 -3.8228 2.00000 171 -3.7772 2.00000 172 -3.7485 2.00000 173 -3.6566 2.00000 174 -3.6190 2.00000 175 -3.6160 2.00000 176 -3.6118 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-0.018781 -0.002437 24.99320 6.09293 6.12320 -0.013905 0.018781 -0.002437 13.56960 6.09293 3.04017 0.013905 0.018781 0.002437 22.47184 3.17922 2.52069 -0.014591 0.047889 0.007722 16.09095 3.17922 6.64269 0.014591 0.047889 -0.007722 6.22279 4.94215 6.74475 0.014591 -0.047889 -0.007722 12.60367 4.94215 2.62275 -0.014591 -0.047889 0.007722 13.06700 0.00000 7.63431 -0.005433 0.000000 -0.001156 5.75946 0.00000 1.73319 0.005433 -0.000000 0.001156 12.10510 0.00000 8.91517 -0.020328 0.000000 0.061272 6.72136 0.00000 0.45232 0.020328 -0.000000 -0.061272 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7975296746 eV energy without entropy= -688.7975296746 energy(sigma->0) = -688.79752967 d Force = 0.9471158E-03[ 0.544E-03, 0.135E-02] d Energy = 0.4333906E-03 0.514E-03 d Force =-0.2578217E+00[-0.250E+00,-0.265E+00] d Ewald =-0.7648680E+00 0.507E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5121957E-02 (-0.7572123E+00) number of electron 559.9999994 magnetization augmentation part 35.1219717 magnetization free energy = -0.676627155533E+03 energy without entropy= -0.676627155533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1246453E-01 (-0.1577595E-01) number of electron 559.9999994 magnetization augmentation part 35.1237650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0383 1.0383 free energy = -0.676639620059E+03 energy without entropy= -0.676639620059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1663525E-02 (-0.3538502E-03) number of electron 559.9999994 magnetization augmentation part 35.1299552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5677 0.9916 2.1439 free energy = -0.676637956534E+03 energy without entropy= -0.676637956534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3511174E-03 (-0.2664229E-03) number of electron 559.9999994 magnetization augmentation part 35.1317441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.3055 0.9961 0.9961 free energy = -0.676637605416E+03 energy without entropy= -0.676637605416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2518341E-04 (-0.4295703E-04) number of electron 559.9999994 magnetization augmentation part 35.1296230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.4087 1.0897 1.0897 0.8570 free energy = -0.676637580233E+03 energy without entropy= -0.676637580233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3488305E-05 (-0.8469028E-05) number of electron 559.9999994 magnetization augmentation part 35.1296230 magnetization free energy = -0.676637583721E+03 energy without entropy= -0.676637583721E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4989 2 -35.4989 3 -35.2127 4 -35.2127 5 -35.0623 6 -35.0623 7 -35.0623 8 -35.0623 9 -39.1745 10 -39.6471 11 -39.0728 12 -39.0728 13 -39.0366 14 -39.0366 15 -39.0366 16 -39.0366 17 -95.0781 18 -95.0781 19 -95.0781 20 -95.0781 21 -94.8693 22 -94.8693 23 -94.8693 24 -94.8693 25 -93.9235 26 -93.9235 27 -93.5696 28 -93.5696 29 -93.2817 30 -93.2817 31 -93.2817 32 -93.2817 33 -74.4107 34 -74.4107 35 -74.4107 36 -74.4107 37 -74.5511 38 -74.5511 39 -74.5511 40 -74.5511 41 -74.5891 42 -74.5891 43 -74.5891 44 -74.5891 45 -74.7207 46 -74.7207 47 -74.7207 48 -74.7207 49 -74.5988 50 -74.5988 51 -74.5988 52 -74.5988 53 -74.5241 54 -74.5241 55 -74.5241 56 -74.5241 57 -74.6346 58 -74.6346 59 -74.6346 60 -74.6346 61 -74.1747 62 -74.1748 63 -74.1747 64 -74.1748 65 -75.6197 66 -75.6197 67 -75.0810 68 -75.0810 69 -75.2204 70 -75.2204 71 -75.2204 72 -75.2204 73 -74.8099 74 -74.8099 75 -74.8099 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0.00000 0.44932 0.001121 -0.000000 0.021377 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8100336316 eV energy without entropy= -688.8100336316 energy(sigma->0) = -688.81003363 d Force = 0.1256965E-01[ 0.666E-02, 0.185E-01] d Energy = 0.1250396E-01 0.657E-04 d Force =-0.8106817E+01[-0.807E+01,-0.814E+01] d Ewald =-0.4927332E+01-0.318E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012504 1 .order -0.012521 -0.018453 -0.006589 (g-gl).g = 0.684E-01 g.g = 0.599E-01 gl.gl = 0.849E-01 g(Force) = 0.546E-01 g(Stress)= 0.534E-02 ortho =-0.126E-03 gamma = 0.80596 trial = 0.30853 opt step = 0.47987 (harmonic = 0.47987) maximal distance =0.02257283 next E = -688.811880 (d E = -0.01435) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.5339302E-02 (-0.2337064E+00) number of electron 559.9999996 magnetization augmentation part 35.1258508 magnetization free energy = -0.676632240931E+03 energy without entropy= -0.676632240931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3879653E-02 (-0.4902212E-02) number of electron 559.9999996 magnetization augmentation part 35.1265548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 1.0341 free energy = -0.676636120584E+03 energy without entropy= -0.676636120584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5108368E-03 (-0.1105647E-03) number of electron 559.9999996 magnetization augmentation part 35.1302019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 0.9921 2.1492 free energy = -0.676635609747E+03 energy without entropy= -0.676635609747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1113529E-03 (-0.8355426E-04) number of electron 559.9999996 magnetization augmentation part 35.1312705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 2.3198 0.9912 0.9912 free energy = -0.676635498394E+03 energy without entropy= -0.676635498394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8601302E-05 (-0.1382045E-04) number of electron 559.9999996 magnetization augmentation part 35.1300295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.4242 1.0828 1.0828 0.8542 free energy = -0.676635489793E+03 energy without entropy= -0.676635489793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.9878713E-06 (-0.2867167E-05) number of electron 559.9999996 magnetization augmentation part 35.1300295 magnetization free energy = -0.676635490781E+03 energy without entropy= -0.676635490781E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5020 2 -35.5020 3 -35.2219 4 -35.2219 5 -35.0641 6 -35.0641 7 -35.0641 8 -35.0641 9 -39.1713 10 -39.6515 11 -39.0760 12 -39.0760 13 -39.0319 14 -39.0319 15 -39.0319 16 -39.0319 17 -95.0716 18 -95.0716 19 -95.0716 20 -95.0716 21 -94.8682 22 -94.8682 23 -94.8682 24 -94.8682 25 -93.9307 26 -93.9307 27 -93.5757 28 -93.5757 29 -93.2810 30 -93.2810 31 -93.2810 32 -93.2810 33 -74.4049 34 -74.4049 35 -74.4049 36 -74.4049 37 -74.5387 38 -74.5387 39 -74.5387 40 -74.5387 41 -74.5841 42 -74.5841 43 -74.5841 44 -74.5841 45 -74.7193 46 -74.7193 47 -74.7193 48 -74.7193 49 -74.6108 50 -74.6108 51 -74.6108 52 -74.6108 53 -74.5125 54 -74.5125 55 -74.5125 56 -74.5125 57 -74.6367 58 -74.6367 59 -74.6367 60 -74.6367 61 -74.1801 62 -74.1801 63 -74.1801 64 -74.1801 65 -75.6156 66 -75.6156 67 -75.0613 68 -75.0613 69 -75.2203 70 -75.2203 71 -75.2203 72 -75.2203 73 -74.7980 74 -74.7980 75 -74.7980 76 -74.7980 77 -75.2777 78 -75.2777 79 -75.2777 80 -75.2777 81 -75.0676 82 -75.0675 83 -75.0676 84 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908712 Edisp (eV): -12.17641 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.98988 1126.98988 1126.98988 Ewald -5137.28536 -7975.31616 -7470.19868 0.00000 0.00000 390.02797 Hartree 5993.39831 4075.28588 4307.46297 0.00001 -0.00002 340.37839 E(xc) -2507.62945 -2512.64658 -2510.39180 0.00008 0.00000 0.79025 Local -9095.26191 -4532.76069 -5141.53673 0.00061 0.00002 -743.56514 n-local -684.50370 -693.55911 -689.56864 0.00377 -0.00269 -2.54507 augment 156.78728 168.68471 159.39591 -0.00017 0.00002 1.78385 Kinetic 10160.18070 10356.44133 10228.57536 0.06871 0.00140 12.25655 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.51219 -14.29895 -14.02012 -0.00000 0.00000 0.45200 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8119024742 eV energy without entropy= -688.8119024742 energy(sigma->0) = -688.81190247 d Force = 0.1878367E-02[ 0.580E-04, 0.370E-02] d Energy = 0.1868843E-02 0.952E-05 d Force =-0.4468173E+01[-0.446E+01,-0.448E+01] d Ewald =-0.2697895E+01-0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1049021E-01 (-0.5178237E+00) number of electron 559.9999999 magnetization augmentation part 35.1186715 magnetization free energy = -0.676624999586E+03 energy without entropy= -0.676624999586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7370385E-02 (-0.1087749E-01) number of electron 559.9999999 magnetization augmentation part 35.1424887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 1.0742 free energy = -0.676632369971E+03 energy without entropy= -0.676632369971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1227361E-02 (-0.2940670E-03) number of electron 559.9999999 magnetization augmentation part 35.1510716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 1.0194 1.8585 free energy = -0.676631142610E+03 energy without entropy= -0.676631142610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2032222E-03 (-0.1348112E-03) number of electron 559.9999999 magnetization augmentation part 35.1476758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 2.2181 1.0645 1.0645 free energy = -0.676630939388E+03 energy without entropy= -0.676630939388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.1254212E-04 (-0.2365047E-04) number of electron 559.9999999 magnetization augmentation part 35.1453668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 2.2620 1.1371 1.1371 0.8561 free energy = -0.676630951930E+03 energy without entropy= -0.676630951930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.4906746E-05 (-0.2268408E-05) number of electron 559.9999999 magnetization augmentation part 35.1453668 magnetization free energy = -0.676630956837E+03 energy without entropy= -0.676630956837E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5002 2 -35.5002 3 -35.2185 4 -35.2185 5 -35.0615 6 -35.0615 7 -35.0615 8 -35.0615 9 -39.1600 10 -39.6289 11 -39.0739 12 -39.0739 13 -39.0270 14 -39.0270 15 -39.0270 16 -39.0270 17 -95.0669 18 -95.0669 19 -95.0669 20 -95.0669 21 -94.8633 22 -94.8633 23 -94.8633 24 -94.8633 25 -93.9194 26 -93.9194 27 -93.5721 28 -93.5721 29 -93.2748 30 -93.2748 31 -93.2748 32 -93.2748 33 -74.4056 34 -74.4056 35 -74.4056 36 -74.4056 37 -74.5345 38 -74.5345 39 -74.5345 40 -74.5345 41 -74.5768 42 -74.5768 43 -74.5768 44 -74.5768 45 -74.7216 46 -74.7216 47 -74.7216 48 -74.7216 49 -74.6003 50 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12.61513 4.92530 2.61657 0.037664 -0.017021 0.031783 13.08328 0.00000 7.63348 0.014663 0.000000 0.027713 5.75736 0.00000 1.72507 -0.014663 0.000000 -0.027713 12.10806 0.00000 8.91263 0.027786 0.000000 -0.027210 6.73258 0.00000 0.44592 -0.027786 0.000000 0.027210 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8246893226 eV energy without entropy= -688.8246893226 energy(sigma->0) = -688.82468932 d Force = 0.1165312E-01[ 0.920E-02, 0.141E-01] d Energy = 0.1278685E-01-0.113E-02 d Force =-0.5903784E+01[-0.587E+01,-0.594E+01] d Ewald = 0.1342604E+01-0.725E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012787 1 .order -0.012809 -0.015745 -0.009873 (g-gl).g = 0.410E-01 g.g = 0.459E-01 gl.gl = 0.599E-01 g(Force) = 0.409E-01 g(Stress)= 0.493E-02 ortho = 0.116E-03 gamma = 0.68393 trial = 0.34280 opt step = 0.91923 (harmonic = 0.91923) maximal distance =0.03323476 next E = -688.833013 (d E = -0.02111) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3733496E-01 (-0.1463414E+01) number of electron 560.0000002 magnetization augmentation part 35.1259606 magnetization free energy = -0.676593616969E+03 energy without entropy= -0.676593616969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2061543E-01 (-0.3077034E-01) number of electron 560.0000002 magnetization augmentation part 35.1667730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 1.0748 free energy = -0.676614232395E+03 energy without entropy= -0.676614232395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3485351E-02 (-0.8263332E-03) number of electron 560.0000002 magnetization augmentation part 35.1805118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 1.0198 1.8621 free energy = -0.676610747043E+03 energy without entropy= -0.676610747043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5834061E-03 (-0.3867871E-03) number of electron 560.0000002 magnetization augmentation part 35.1745771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 2.2092 1.0662 1.0662 free energy = -0.676610163637E+03 energy without entropy= -0.676610163637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.2461079E-04 (-0.6773411E-04) number of electron 560.0000002 magnetization augmentation part 35.1708196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 2.2574 1.1370 1.1370 0.8581 free energy = -0.676610188248E+03 energy without entropy= -0.676610188248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9640971E-05 (-0.6651837E-05) number of electron 560.0000002 magnetization augmentation part 35.1708196 magnetization free energy = -0.676610197889E+03 energy without entropy= -0.676610197889E+03 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-.313E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30416 0.00000 3.86756 0.047743 -0.000000 0.002364 5.54148 0.00000 5.48047 -0.047743 -0.000000 -0.002364 2.89831 0.00000 8.80738 0.031702 -0.000000 0.000568 15.94733 0.00000 0.54066 -0.031702 -0.000000 -0.000568 22.83485 4.98435 7.80032 -0.000900 -0.000331 0.021292 15.77811 4.98435 1.32216 0.000900 -0.000331 -0.021292 5.89445 3.10247 1.43494 0.000900 0.000331 -0.021292 12.95119 3.10247 7.91310 -0.000900 0.000331 0.021292 9.42282 0.00000 4.67402 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.48099 4.04341 4.73041 -0.000000 -0.000000 -0.000000 14.36465 4.04341 4.61763 -0.000000 -0.000000 -0.000000 19.54468 4.00937 2.16423 0.004749 0.048026 -0.015937 19.06828 4.00937 6.95825 -0.004749 0.048026 0.015937 9.18462 4.07745 7.07103 -0.004749 -0.048026 0.015937 9.66102 4.07745 2.27701 0.004749 -0.048026 -0.015937 21.19623 5.32643 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0.057693 -0.000000 0.037468 6.73776 0.00000 0.44301 -0.057693 -0.000000 -0.037468 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8329337919 eV energy without entropy= -688.8329337919 energy(sigma->0) = -688.83293379 d Force = 0.8478960E-02[ 0.149E-02, 0.155E-01] d Energy = 0.8244469E-02 0.234E-03 d Force =-0.9782360E+01[-0.969E+01,-0.988E+01] d Ewald = 0.2433164E+01-0.122E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4095987E-02 (-0.3353143E+00) number of electron 560.0000003 magnetization augmentation part 35.1511833 magnetization free energy = -0.676606092261E+03 energy without entropy= -0.676606092261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5012751E-02 (-0.7203715E-02) number of electron 560.0000003 magnetization augmentation part 35.1645226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.676611105013E+03 energy without entropy= -0.676611105013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7190760E-03 (-0.1576385E-03) number of electron 560.0000003 magnetization augmentation part 35.1666858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 1.0463 1.9192 free energy = -0.676610385937E+03 energy without entropy= -0.676610385937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1820154E-03 (-0.1207550E-03) number of electron 560.0000003 magnetization augmentation part 35.1642161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.2279 1.0072 1.0072 free energy = -0.676610203921E+03 energy without entropy= -0.676610203921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5558599E-05 (-0.1973279E-04) number of electron 560.0000003 magnetization augmentation part 35.1639489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.4735 1.0701 1.0701 0.8360 free energy = -0.676610209480E+03 energy without entropy= -0.676610209480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.4688183E-05 (-0.2861143E-05) number of electron 560.0000003 magnetization augmentation part 35.1639489 magnetization free energy = -0.676610214168E+03 energy without entropy= -0.676610214168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4979 2 -35.4979 3 -35.2099 4 -35.2099 5 -35.0558 6 -35.0558 7 -35.0558 8 -35.0558 9 -39.1323 10 -39.5724 11 -39.0645 12 -39.0645 13 -39.0150 14 -39.0150 15 -39.0150 16 -39.0150 17 -95.0637 18 -95.0637 19 -95.0637 20 -95.0637 21 -94.8542 22 -94.8542 23 -94.8542 24 -94.8542 25 -93.8996 26 -93.8996 27 -93.5602 28 -93.5602 29 -93.2655 30 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5.82965 7.95142 0.084353 0.015143 -0.005769 7.54141 2.25182 8.06628 0.084353 -0.015143 -0.005769 11.30890 2.25182 1.27712 -0.084353 -0.015143 0.005769 20.28168 6.33193 2.31787 0.085262 -0.015794 0.010896 18.34296 6.33193 6.79580 -0.085262 -0.015794 -0.010896 8.45579 1.74953 6.91066 -0.085262 0.015794 -0.010896 10.39451 1.74953 2.43274 0.085262 0.015794 0.010896 20.38718 1.82111 5.70564 -0.002317 0.029698 -0.022930 18.23747 1.82111 3.40803 0.002317 0.029698 0.022930 8.35030 6.26036 3.52289 0.002317 -0.029698 0.022930 10.50001 6.26036 5.82051 -0.002317 -0.029698 -0.022930 19.45455 1.51710 6.91362 0.042819 0.015399 0.069329 19.17010 1.51710 2.20005 -0.042819 0.015399 -0.069329 9.28293 6.56437 2.31492 -0.042819 -0.015399 -0.069329 9.56738 6.56437 7.02848 0.042819 -0.015399 0.069329 3.70586 2.01322 3.13503 -0.009950 -0.050564 -0.028355 15.14445 2.01322 6.20836 0.009950 -0.050564 0.028355 25.03162 6.06825 6.09350 0.009950 0.050564 0.028355 13.59303 6.06825 3.02017 -0.009950 0.050564 -0.028355 22.51196 3.17129 2.49485 0.032636 -0.001977 0.023571 16.11268 3.17129 6.61882 -0.032636 -0.001977 -0.023571 6.22551 4.91018 6.73368 -0.032636 0.001977 -0.023571 12.62479 4.91018 2.60971 0.032636 0.001977 0.023571 13.09487 0.00000 7.62758 0.090185 0.000000 0.034203 5.75543 0.00000 1.71581 -0.090185 0.000000 -0.034203 12.10972 0.00000 8.90211 0.063943 0.000000 0.049130 6.74059 0.00000 0.44128 -0.063943 0.000000 -0.049130 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8437374726 eV energy without entropy= -688.8437374726 energy(sigma->0) = -688.84373747 d Force = 0.1105670E-01[ 0.956E-02, 0.125E-01] d Energy = 0.1080368E-01 0.253E-03 d Force = 0.4424635E+01[ 0.444E+01, 0.441E+01] d Ewald = 0.8261891E+01-0.384E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010804 1 .order -0.010741 -0.012267 -0.009216 (g-gl).g = 0.741E-01 g.g = 0.739E-01 gl.gl = 0.459E-01 g(Force) = 0.710E-01 g(Stress)= 0.287E-02 ortho =-0.243E-03 gamma = 1.61556 trial = 0.16692 opt step = 0.53001 (harmonic = 0.67123) maximal distance =0.03323236 next E = -688.854402 (d E = -0.02147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2957111E-01 (-0.1583736E+01) number of electron 560.0000006 magnetization augmentation part 35.1228147 magnetization free energy = -0.676580638374E+03 energy without entropy= -0.676580638374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2360152E-01 (-0.3422510E-01) number of electron 560.0000006 magnetization augmentation part 35.1527870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.676604239897E+03 energy without entropy= -0.676604239897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3398259E-02 (-0.7377326E-03) number of electron 560.0000006 magnetization augmentation part 35.1563815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 1.0461 1.9146 free energy = -0.676600841638E+03 energy without entropy= -0.676600841638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9069216E-03 (-0.5769451E-03) number of electron 560.0000006 magnetization augmentation part 35.1506238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.2206 1.0050 1.0050 free energy = -0.676599934716E+03 energy without entropy= -0.676599934716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1010124E-04 (-0.9377356E-04) number of electron 560.0000006 magnetization augmentation part 35.1500918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.4685 1.0646 1.0646 0.8447 free energy = -0.676599944817E+03 energy without entropy= -0.676599944817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1558702E-04 (-0.1365693E-04) number of electron 560.0000006 magnetization augmentation part 35.1504139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.4480 1.0619 1.0619 1.1829 1.1829 free energy = -0.676599960405E+03 energy without entropy= -0.676599960405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2920060E-05 (-0.2367824E-05) number of electron 560.0000006 magnetization augmentation part 35.1504139 magnetization free energy = -0.676599957484E+03 energy without entropy= -0.676599957484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5008 2 -35.5008 3 -35.2095 4 -35.2095 5 -35.0549 6 -35.0549 7 -35.0549 8 -35.0549 9 -39.1080 10 -39.5376 11 -39.0479 12 -39.0479 13 -39.0033 14 -39.0033 15 -39.0033 16 -39.0033 17 -95.0704 18 -95.0704 19 -95.0704 20 -95.0704 21 -94.8532 22 -94.8532 23 -94.8532 24 -94.8532 25 -93.9000 26 -93.9000 27 -93.5497 28 -93.5497 29 -93.2686 30 -93.2686 31 -93.2686 32 -93.2686 33 -74.4073 34 -74.4073 35 -74.4073 36 -74.4073 37 -74.5204 38 -74.5204 39 -74.5204 40 -74.5204 41 -74.5682 42 -74.5682 43 -74.5682 44 -74.5682 45 -74.7491 46 -74.7491 47 -74.7491 48 -74.7491 49 -74.5731 50 -74.5731 51 -74.5731 52 -74.5731 53 -74.5057 54 -74.5057 55 -74.5057 56 -74.5057 57 -74.6406 58 -74.6406 59 -74.6406 60 -74.6406 61 -74.1597 62 -74.1597 63 -74.1597 64 -74.1597 65 -75.5454 66 -75.5454 67 -74.9298 68 -74.9298 69 -75.1908 70 -75.1908 71 -75.1908 72 -75.1908 73 -74.7537 74 -74.7537 75 -74.7537 76 -74.7537 77 -75.2534 78 -75.2534 79 -75.2534 80 -75.2534 81 -75.0652 82 -75.0652 83 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0.005005 19.48391 1.51109 6.90635 0.062392 0.049094 0.036778 19.16613 1.51109 2.18816 -0.062392 0.049094 -0.036778 9.27133 6.55873 2.30755 -0.062392 -0.049094 -0.036778 9.58912 6.55873 7.02574 0.062392 -0.049094 0.036778 3.70758 2.00829 3.13169 -0.024661 0.011039 -0.030587 15.15287 2.00829 6.20161 0.024661 0.011039 0.030587 25.04767 6.06154 6.08221 0.024661 -0.011039 0.030587 13.60238 6.06154 3.01230 -0.024661 -0.011039 -0.030587 22.52928 3.16937 2.48595 -0.008832 -0.000825 -0.001233 16.12077 3.16937 6.60856 0.008832 -0.000825 0.001233 6.22597 4.90045 6.72795 0.008832 0.000825 0.001233 12.63448 4.90045 2.60535 -0.008832 0.000825 -0.001233 13.10656 0.00000 7.62417 0.055202 -0.000000 0.053028 5.75389 0.00000 1.70913 -0.055202 -0.000000 -0.053028 12.11371 0.00000 8.89576 0.077615 -0.000000 0.074467 6.74674 0.00000 0.43753 -0.077615 -0.000000 -0.074467 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8567357458 eV energy without entropy= -688.8567357458 energy(sigma->0) = -688.85673575 d Force = 0.1373190E-01[ 0.667E-02, 0.208E-01] d Energy = 0.1299827E-01 0.734E-03 d Force = 0.9741244E+01[ 0.983E+01, 0.965E+01] d Ewald = 0.1811346E+02-0.837E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1186660E-01 (-0.2745580E+00) number of electron 560.0000010 magnetization augmentation part 35.1322517 magnetization free energy = -0.676588093809E+03 energy without entropy= -0.676588093809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4071474E-02 (-0.5909592E-02) number of electron 560.0000010 magnetization augmentation part 35.1444108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 0.9275 free energy = -0.676592165282E+03 energy without entropy= -0.676592165282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6052091E-03 (-0.1306523E-03) number of electron 560.0000010 magnetization augmentation part 35.1464306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 1.0492 1.8814 free energy = -0.676591560073E+03 energy without entropy= -0.676591560073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1534238E-03 (-0.9772101E-04) number of electron 560.0000010 magnetization augmentation part 35.1441774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.2159 1.0082 1.0082 free energy = -0.676591406650E+03 energy without entropy= -0.676591406650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4912923E-05 (-0.1564183E-04) number of electron 560.0000010 magnetization augmentation part 35.1439371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.4556 1.0686 1.0686 0.8443 free energy = -0.676591411562E+03 energy without entropy= -0.676591411562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.3981433E-05 (-0.2282863E-05) number of electron 560.0000010 magnetization augmentation part 35.1439371 magnetization free energy = -0.676591415544E+03 energy without entropy= -0.676591415544E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5025 2 -35.5025 3 -35.2098 4 -35.2098 5 -35.0549 6 -35.0549 7 -35.0549 8 -35.0549 9 -39.0978 10 -39.5228 11 -39.0411 12 -39.0411 13 -38.9982 14 -38.9982 15 -38.9982 16 -38.9982 17 -95.0736 18 -95.0736 19 -95.0736 20 -95.0736 21 -94.8530 22 -94.8530 23 -94.8530 24 -94.8530 25 -93.9001 26 -93.9001 27 -93.5451 28 -93.5451 29 -93.2703 30 -93.2703 31 -93.2703 32 -93.2703 33 -74.4093 34 -74.4093 35 -74.4093 36 -74.4093 37 -74.5181 38 -74.5181 39 -74.5181 40 -74.5181 41 -74.5686 42 -74.5686 43 -74.5686 44 -74.5686 45 -74.7570 46 -74.7570 47 -74.7570 48 -74.7570 49 -74.5705 50 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E-fermi : -0.2024 XC(G=0): -8.5379 alpha+bet : -7.7187 Fermi energy: -0.2024198932 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2199 2.00000 2 -28.2199 2.00000 3 -27.9410 2.00000 4 -27.9410 2.00000 5 -27.7828 2.00000 6 -27.7828 2.00000 7 -27.7768 2.00000 8 -27.7767 2.00000 9 -23.4977 2.00000 10 -23.4888 2.00000 11 -23.4298 2.00000 12 -23.4272 2.00000 13 -23.2557 2.00000 14 -23.2473 2.00000 15 -23.1911 2.00000 16 -23.1848 2.00000 17 -20.3103 2.00000 18 -20.2943 2.00000 19 -19.9768 2.00000 20 -19.9689 2.00000 21 -19.9597 2.00000 22 -19.9443 2.00000 23 -19.9156 2.00000 24 -19.9112 2.00000 25 -19.9009 2.00000 26 -19.8842 2.00000 27 -19.8131 2.00000 28 -19.8116 2.00000 29 -19.7454 2.00000 30 -19.7435 2.00000 31 -19.6851 2.00000 32 -19.6807 2.00000 33 -19.6183 2.00000 34 -19.6079 2.00000 35 -19.5716 2.00000 36 -19.5341 2.00000 37 -19.3743 2.00000 38 -19.3630 2.00000 39 -19.3165 2.00000 40 -19.3120 2.00000 41 -19.2650 2.00000 42 -19.2607 2.00000 43 -19.2219 2.00000 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----------------------------------------------------------------------------------------------- -.291E-09 -.143E-09 0.117E-09 -.355E-12 -.303E-12 0.540E-12 0.355E-14 0.000E+00 0.107E-13 0.261E-12 0.702E-11 -.362E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32133 0.00000 3.85057 0.046423 -0.000000 0.013299 5.54335 0.00000 5.47852 -0.046423 0.000000 -0.013299 2.89477 0.00000 8.79111 0.014716 -0.000000 0.003928 15.96991 0.00000 0.53798 -0.014716 0.000000 -0.003928 22.86122 4.97083 7.77617 0.003175 -0.006745 0.020319 15.79941 4.97083 1.31036 -0.003175 -0.006745 -0.020319 5.90143 3.09414 1.43164 -0.003175 0.006745 -0.020319 12.96324 3.09414 7.89745 0.003175 0.006745 0.020319 9.43234 0.00000 4.66454 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.48335 4.03249 4.72518 0.000000 0.000000 0.000000 14.38133 4.03249 4.60391 -0.000000 0.000000 0.000000 19.57190 4.00078 2.14243 0.025328 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4.89640 2.60353 -0.026229 0.000349 -0.011482 13.11143 0.00000 7.62275 0.040486 -0.000000 0.060731 5.75324 0.00000 1.70634 -0.040486 0.000000 -0.060731 12.11537 0.00000 8.89312 0.083150 0.000000 0.084164 6.74930 0.00000 0.43597 -0.083150 -0.000000 -0.084164 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8577856855 eV energy without entropy= -688.8577856855 energy(sigma->0) = -688.85778569 d Force = 0.1404615E-02[ 0.318E-04, 0.278E-02] d Energy = 0.1049940E-02 0.355E-03 d Force = 0.4114804E+01[ 0.413E+01, 0.410E+01] d Ewald = 0.7607046E+01-0.349E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4241969E-02 (-0.3732207E+00) number of electron 560.0000013 magnetization augmentation part 35.1213031 magnetization free energy = -0.676587169594E+03 energy without entropy= -0.676587169594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5503045E-02 (-0.8071715E-02) number of electron 560.0000013 magnetization augmentation part 35.1355614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 0.9968 free energy = -0.676592672639E+03 energy without entropy= -0.676592672639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7851509E-03 (-0.1920713E-03) number of electron 560.0000013 magnetization augmentation part 35.1384087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 1.0283 1.8827 free energy = -0.676591887488E+03 energy without entropy= -0.676591887488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1835586E-03 (-0.1128933E-03) number of electron 560.0000013 magnetization augmentation part 35.1358321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.2261 0.9997 0.9997 free energy = -0.676591703929E+03 energy without entropy= -0.676591703929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3263987E-05 (-0.1732284E-04) number of electron 560.0000013 magnetization augmentation part 35.1349839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.3691 1.0811 1.0811 0.8862 free energy = -0.676591707193E+03 energy without entropy= -0.676591707193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.2884495E-05 (-0.3024139E-05) number of electron 560.0000013 magnetization augmentation part 35.1349839 magnetization free energy = -0.676591710078E+03 energy without entropy= -0.676591710078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5040 2 -35.5040 3 -35.2174 4 -35.2174 5 -35.0562 6 -35.0562 7 -35.0562 8 -35.0562 9 -39.0779 10 -39.5154 11 -39.0323 12 -39.0323 13 -38.9871 14 -38.9871 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-0.018565 5.90298 3.09220 1.43033 -0.002681 0.007146 -0.018565 12.96578 3.09220 7.89310 0.002681 0.007146 0.018565 9.43438 0.00000 4.66172 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.48368 4.02982 4.72360 0.000000 -0.000000 0.000000 14.38507 4.02982 4.59983 0.000000 -0.000000 0.000000 19.57862 3.99908 2.13681 0.025485 0.018359 0.059399 19.09290 3.99908 6.93907 -0.025485 0.018359 -0.059399 9.19152 4.06057 7.06285 -0.025485 -0.018359 -0.059399 9.67723 4.06057 2.26059 0.025485 -0.018359 0.059399 21.22847 5.30608 4.67815 -0.021195 -0.065074 0.002035 17.44306 5.30608 4.39774 0.021195 -0.065074 -0.002035 7.54167 2.75357 4.52151 0.021195 0.065074 -0.002035 11.32708 2.75357 4.80192 -0.021195 0.065074 0.002035 16.94872 2.72699 9.20504 0.015025 0.004393 0.002840 21.72280 2.72699 -0.12915 -0.015025 0.004393 -0.002840 11.82142 5.33265 -0.00538 -0.015025 -0.004393 -0.002840 7.04733 5.33265 9.32881 0.015025 -0.004393 0.002840 3.94862 0.00000 2.51978 -0.000299 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6.15151 0.019501 -0.042448 0.011097 20.76551 6.62663 4.11957 0.123644 -0.083920 0.051941 17.90601 6.62663 4.95631 -0.123644 -0.083920 -0.051941 8.00462 1.43301 5.08009 -0.123644 0.083920 -0.051941 10.86413 1.43301 4.24334 0.123644 0.083920 0.051941 20.27438 1.40107 8.94001 0.008365 0.030344 -0.055315 18.39714 1.40107 0.13588 -0.008365 0.030344 0.055315 8.49575 6.65858 0.25965 -0.008365 -0.030344 0.055315 10.37300 6.65858 9.06378 0.008365 -0.030344 -0.055315 21.20044 2.97176 1.25124 0.017360 -0.009686 -0.010388 17.47108 2.97176 7.82465 -0.017360 -0.009686 0.010388 7.56970 5.08789 7.94842 -0.017360 0.009686 0.010388 11.29905 5.08789 1.37501 0.017360 0.009686 -0.010388 22.71889 5.38301 4.77057 -0.088684 0.083546 0.002520 15.95263 5.38301 4.30532 0.088684 0.083546 -0.002520 6.05125 2.67664 4.42909 0.088684 -0.083546 -0.002520 12.81751 2.67664 4.89434 -0.088684 -0.083546 0.002520 3.39140 2.67771 0.12431 -0.033454 0.022255 -0.023694 15.47735 2.67771 9.19912 0.033454 0.022255 0.023694 25.37874 5.38193 9.07535 0.033454 -0.022255 0.023694 13.29279 5.38193 0.00054 -0.033454 -0.022255 -0.023694 0.84267 0.00000 2.06052 0.004707 -0.000000 0.006014 18.02608 0.00000 7.26291 -0.004707 -0.000000 -0.006014 9.93256 0.00000 6.64923 -0.001647 -0.000000 0.016146 8.93619 0.00000 2.67420 0.001647 -0.000000 -0.016146 3.59258 2.79294 6.14242 0.029424 0.012930 0.007948 15.27617 2.79294 3.18101 -0.029424 0.012930 -0.007948 25.17755 5.26671 3.05724 -0.029424 -0.012930 -0.007948 13.49397 5.26671 6.01865 0.029424 -0.012930 0.007948 20.29171 5.82678 1.45978 -0.030465 0.027449 0.013050 18.37981 5.82678 7.61610 0.030465 0.027449 -0.013050 8.47843 2.23286 7.73987 0.030465 -0.027449 -0.013050 10.39032 2.23286 1.58356 -0.030465 -0.027449 0.013050 19.61915 2.13493 6.15616 -0.022194 -0.004080 -0.004123 19.05237 2.13493 2.91972 0.022194 -0.004080 0.004123 9.15099 5.92472 3.04350 0.022194 0.004080 0.004123 9.71777 5.92472 6.27993 -0.022194 0.004080 -0.004123 3.58263 2.98234 3.20959 0.034933 -0.009004 0.027281 15.28612 2.98234 6.11384 -0.034933 -0.009004 -0.027281 25.18750 5.07731 5.99007 -0.034933 0.009004 -0.027281 13.48402 5.07731 3.08581 0.034933 0.009004 0.027281 12.16660 0.00000 7.91171 -0.001650 -0.000000 0.000595 6.70216 0.00000 1.41172 0.001650 -0.000000 -0.000595 1.82081 0.00000 1.92049 -0.010123 -0.000000 0.001875 17.04795 0.00000 7.40294 0.010123 -0.000000 -0.001875 0.78128 0.00000 3.03617 -0.154422 -0.000000 -0.024713 18.08747 0.00000 6.28727 0.154422 -0.000000 0.024713 10.86553 0.00000 7.02012 -0.009818 -0.000000 -0.010987 8.00323 0.00000 2.30332 0.009818 -0.000000 0.010987 9.38578 0.00000 7.45355 -0.093235 -0.000000 -0.084383 9.48298 0.00000 1.86988 0.093235 -0.000000 0.084383 4.21195 2.45795 6.86367 -0.019367 -0.007674 -0.056484 14.65680 2.45795 2.45976 0.019367 -0.007674 0.056484 24.55819 5.60170 2.33598 0.019367 0.007674 0.056484 14.11333 5.60170 6.73990 -0.019367 0.007674 -0.056484 3.03621 2.02325 5.87764 0.018619 -0.055682 -0.001037 15.83255 2.02325 3.44579 -0.018619 -0.055682 0.001037 25.73393 6.03639 3.32202 -0.018619 0.055682 0.001037 12.93759 6.03639 5.75387 0.018619 0.055682 -0.001037 21.22762 5.80882 1.13393 -0.044365 0.009338 -0.012731 17.44390 5.80882 7.94196 0.044365 0.009338 0.012731 7.54252 2.25083 8.06573 0.044365 -0.009338 0.012731 11.32624 2.25083 1.25770 -0.044365 -0.009338 -0.012731 20.35302 6.30786 2.31918 0.061921 -0.021826 -0.034248 18.31850 6.30786 6.75671 -0.061921 -0.021826 0.034248 8.41712 1.75179 6.88048 -0.061921 0.021826 0.034248 10.45163 1.75179 2.44295 0.061921 0.021826 -0.034248 20.40605 1.82513 5.66232 -0.044761 0.043602 0.008807 18.26547 1.82513 3.41356 0.044761 0.043602 -0.008807 8.36409 6.23452 3.53733 0.044761 -0.043602 -0.008807 10.50467 6.23452 5.78610 -0.044761 -0.043602 0.008807 19.51074 1.50653 6.89937 0.076418 0.081939 0.004050 19.16079 1.50653 2.17652 -0.076418 0.081939 -0.004050 9.25940 6.55311 2.30029 -0.076418 -0.081939 -0.004050 9.60935 6.55311 7.02314 0.076418 -0.081939 0.004050 3.70853 2.00437 3.12808 -0.029916 0.051077 -0.028495 15.16022 2.00437 6.19536 0.029916 0.051077 0.028495 25.06161 6.05528 6.07158 0.029916 -0.051077 0.028495 13.60992 6.05528 3.00430 -0.029916 -0.051077 -0.028495 22.54382 3.16780 2.47708 -0.008450 -0.003924 -0.001538 16.12770 3.16780 6.59881 0.008450 -0.003924 0.001538 6.22631 4.89185 6.72258 0.008450 0.003924 0.001538 12.64244 4.89185 2.60085 -0.008450 0.003924 -0.001538 13.11707 0.00000 7.62137 0.002289 -0.000000 0.061185 5.75168 0.00000 1.70206 -0.002289 -0.000000 -0.061185 12.11775 0.00000 8.89060 0.080163 -0.000000 0.007771 6.75101 0.00000 0.43284 -0.080163 -0.000000 -0.007771 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8679151675 eV energy without entropy= -688.8679151675 energy(sigma->0) = -688.86791517 d Force = 0.1034889E-01[ 0.675E-02, 0.139E-01] d Energy = 0.1012948E-01 0.219E-03 d Force = 0.3810561E+01[ 0.384E+01, 0.378E+01] d Ewald = 0.7845265E+01-0.403E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010129 1 .order -0.010120 -0.013594 -0.006645 (g-gl).g = 0.494E-01 g.g = 0.518E-01 gl.gl = 0.739E-01 g(Force) = 0.516E-01 g(Stress)= 0.227E-03 ortho =-0.210E-02 gamma = 0.66883 trial = 0.26979 opt step = 0.52781 (harmonic = 0.52781) maximal distance =0.02388813 next E = -688.871083 (d E = -0.01330) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1029177E-01 (-0.3410430E+00) number of electron 560.0000016 magnetization augmentation part 35.1131707 magnetization free energy = -0.676581415424E+03 energy without entropy= -0.676581415424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5020743E-02 (-0.7382865E-02) number of electron 560.0000016 magnetization augmentation part 35.1268098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 0.9984 free energy = -0.676586436168E+03 energy without entropy= -0.676586436168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7276403E-03 (-0.1757510E-03) number of electron 560.0000016 magnetization augmentation part 35.1295854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 1.0283 1.8799 free energy = -0.676585708527E+03 energy without entropy= -0.676585708527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1706219E-03 (-0.1029514E-03) number of electron 560.0000016 magnetization augmentation part 35.1271092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 2.2280 1.0014 1.0014 free energy = -0.676585537905E+03 energy without entropy= -0.676585537905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2584711E-05 (-0.1586896E-04) number of electron 560.0000016 magnetization augmentation part 35.1262833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.3667 1.0823 1.0823 0.8869 free energy = -0.676585540490E+03 energy without entropy= -0.676585540490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.2470311E-05 (-0.2818684E-05) number of electron 560.0000016 magnetization augmentation part 35.1262833 magnetization free energy = -0.676585542961E+03 energy without entropy= -0.676585542961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5056 2 -35.5056 3 -35.2260 4 -35.2260 5 -35.0579 6 -35.0579 7 -35.0579 8 -35.0579 9 -39.0572 10 -39.5090 11 -39.0240 12 -39.0240 13 -38.9757 14 -38.9757 15 -38.9757 16 -38.9757 17 -95.0687 18 -95.0687 19 -95.0687 20 -95.0687 21 -94.8511 22 -94.8511 23 -94.8511 24 -94.8511 25 -93.9135 26 -93.9135 27 -93.5528 28 -93.5528 29 -93.2761 30 -93.2761 31 -93.2761 32 -93.2761 33 -74.3991 34 -74.3991 35 -74.3991 36 -74.3991 37 -74.5035 38 -74.5035 39 -74.5035 40 -74.5035 41 -74.5590 42 -74.5590 43 -74.5590 44 -74.5590 45 -74.7403 46 -74.7403 47 -74.7403 48 -74.7403 49 -74.5833 50 -74.5833 51 -74.5833 52 -74.5833 53 -74.4723 54 -74.4723 55 -74.4723 56 -74.4723 57 -74.6565 58 -74.6565 59 -74.6565 60 -74.6565 61 -74.1792 62 -74.1792 63 -74.1792 64 -74.1792 65 -75.5050 66 -75.5050 67 -74.8385 68 -74.8385 69 -75.1621 70 -75.1621 71 -75.1621 72 -75.1621 73 -74.7308 74 -74.7308 75 -74.7308 76 -74.7308 77 -75.2326 78 -75.2326 79 -75.2326 80 -75.2326 81 -75.0619 82 -75.0619 83 -75.0619 84 -75.0619 85 -75.0689 86 -75.0689 87 -38.8997 88 -38.8997 89 -39.3387 90 -39.3387 91 -37.9053 92 -37.9053 93 -38.9577 94 -38.9577 95 -38.2515 96 -38.2515 97 -38.2515 98 -38.2515 99 -38.7416 100 -38.7416 101 -38.7416 102 -38.7416 103 -38.1291 104 -38.1291 105 -38.1291 106 -38.1291 107 -38.4349 108 -38.4348 109 -38.4349 110 -38.4348 111 -38.8858 112 -38.8858 113 -38.8858 114 -38.8858 115 -38.9274 116 -38.9274 117 -38.9274 118 -38.9274 119 -38.5892 120 -38.5892 121 -38.5892 122 -38.5892 123 -38.3538 124 -38.3538 125 -38.3538 126 -38.3538 127 -38.5276 128 -38.5276 129 -38.7437 130 -38.7437 E-fermi : -0.2133 XC(G=0): -8.5424 alpha+bet : -7.7250 Fermi energy: -0.2132751559 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2230 2.00000 2 -28.2230 2.00000 3 -27.9570 2.00000 4 -27.9570 2.00000 5 -27.7858 2.00000 6 -27.7858 2.00000 7 -27.7798 2.00000 8 -27.7797 2.00000 9 -23.4752 2.00000 10 -23.4663 2.00000 11 -23.4080 2.00000 12 -23.4054 2.00000 13 -23.2529 2.00000 14 -23.2443 2.00000 15 -23.1882 2.00000 16 -23.1818 2.00000 17 -20.2682 2.00000 18 -20.2505 2.00000 19 -19.9536 2.00000 20 -19.9307 2.00000 21 -19.9279 2.00000 22 -19.9148 2.00000 23 -19.8845 2.00000 24 -19.8796 2.00000 25 -19.8775 2.00000 26 -19.8636 2.00000 27 -19.7624 2.00000 28 -19.7596 2.00000 29 -19.7336 2.00000 30 -19.7326 2.00000 31 -19.6562 2.00000 32 -19.6528 2.00000 33 -19.6075 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0.008418 -0.007298 0.008007 16.13111 3.16705 6.59358 -0.008418 -0.007298 -0.008007 6.22647 4.88750 6.71974 -0.008418 0.007298 -0.008007 12.64619 4.88750 2.59828 0.008418 0.007298 0.008007 13.12246 0.00000 7.62006 -0.034466 0.000000 0.061458 5.75019 0.00000 1.69796 0.034466 -0.000000 -0.061458 12.12002 0.00000 8.88818 0.077336 0.000000 -0.064218 6.75264 0.00000 0.42984 -0.077336 0.000000 0.064218 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8710829634 eV energy without entropy= -688.8710829634 energy(sigma->0) = -688.87108296 d Force = 0.3170689E-02[-0.114E-03, 0.646E-02] d Energy = 0.3167796E-02 0.289E-05 d Force = 0.3692621E+01[ 0.372E+01, 0.367E+01] d Ewald = 0.7558208E+01-0.387E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5987095E-02 (-0.4727759E+00) number of electron 560.0000017 magnetization augmentation part 35.1099486 magnetization free energy = -0.676579553395E+03 energy without entropy= -0.676579553395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6729069E-02 (-0.1006371E-01) number of electron 560.0000017 magnetization augmentation part 35.1330648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 1.0635 free energy = -0.676586282464E+03 energy without entropy= -0.676586282464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9972114E-03 (-0.2680424E-03) number of electron 560.0000017 magnetization augmentation part 35.1398854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 1.0090 1.8918 free energy = -0.676585285252E+03 energy without entropy= -0.676585285252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1678252E-03 (-0.1445837E-03) number of electron 560.0000017 magnetization augmentation part 35.1370202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 2.1916 1.0368 1.0368 free energy = -0.676585117427E+03 energy without entropy= -0.676585117427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.6220820E-05 (-0.2351147E-04) number of electron 560.0000017 magnetization augmentation part 35.1349515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.3315 1.1326 1.1326 0.8416 free energy = -0.676585123648E+03 energy without entropy= -0.676585123648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.7357157E-05 (-0.3816408E-05) number of electron 560.0000017 magnetization augmentation part 35.1349515 magnetization free energy = -0.676585131005E+03 energy without entropy= -0.676585131005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5015 2 -35.5015 3 -35.2230 4 -35.2230 5 -35.0521 6 -35.0521 7 -35.0521 8 -35.0521 9 -39.0530 10 -39.4884 11 -39.0163 12 -39.0163 13 -38.9754 14 -38.9754 15 -38.9754 16 -38.9754 17 -95.0650 18 -95.0650 19 -95.0650 20 -95.0650 21 -94.8444 22 -94.8444 23 -94.8444 24 -94.8444 25 -93.9042 26 -93.9042 27 -93.5502 28 -93.5502 29 -93.2715 30 -93.2715 31 -93.2715 32 -93.2715 33 -74.4003 34 -74.4003 35 -74.4003 36 -74.4003 37 -74.5147 38 -74.5147 39 -74.5147 40 -74.5147 41 -74.5593 42 -74.5593 43 -74.5593 44 -74.5593 45 -74.7369 46 -74.7369 47 -74.7369 48 -74.7369 49 -74.5777 50 -74.5777 51 -74.5777 52 -74.5777 53 -74.4747 54 -74.4747 55 -74.4747 56 -74.4747 57 -74.6452 58 -74.6452 59 -74.6452 60 -74.6452 61 -74.1629 62 -74.1629 63 -74.1629 64 -74.1629 65 -75.4872 66 -75.4872 67 -74.8128 68 -74.8128 69 -75.1555 70 -75.1555 71 -75.1555 72 -75.1555 73 -74.7293 74 -74.7293 75 -74.7293 76 -74.7293 77 -75.2335 78 -75.2335 79 -75.2335 80 -75.2335 81 -75.0642 82 -75.0642 83 -75.0642 84 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0.030082 -0.006307 19.06018 2.12980 2.90923 0.050975 0.030082 0.006307 9.15313 5.91859 3.03844 0.050975 -0.030082 0.006307 9.72113 5.91859 6.27169 -0.050975 -0.030082 -0.006307 3.58574 2.97906 3.20627 -0.036305 0.020624 -0.017572 15.28852 2.97906 6.10385 0.036305 0.020624 0.017572 25.19557 5.06934 5.97465 0.036305 -0.020624 0.017572 13.49278 5.06934 3.07706 -0.036305 -0.020624 -0.017572 12.17276 0.00000 7.90296 0.053594 0.000000 0.075088 6.70150 0.00000 1.40717 -0.053594 0.000000 -0.075088 1.82436 0.00000 1.90402 -0.106154 0.000000 0.047559 17.04990 0.00000 7.40611 0.106154 0.000000 -0.047559 0.78521 0.00000 3.02494 -0.147924 0.000000 -0.007955 18.08905 0.00000 6.28518 0.147924 -0.000000 0.007955 10.87858 0.00000 7.01341 -0.098084 0.000000 -0.030912 7.99568 0.00000 2.29672 0.098084 0.000000 0.030912 9.39132 0.00000 7.43769 -0.082300 0.000000 -0.072664 9.48294 0.00000 1.87243 0.082300 0.000000 0.072664 4.21092 2.45271 6.85797 -0.022446 0.008759 -0.066091 14.66335 2.45271 2.45215 0.022446 0.008759 0.066091 24.57039 5.59568 2.32295 0.022446 -0.008759 0.066091 14.11796 5.59568 6.72877 -0.022446 -0.008759 -0.066091 3.03762 2.01183 5.86988 0.090216 0.061027 0.027749 15.83664 2.01183 3.44025 -0.090216 0.061027 -0.027749 25.74369 6.03656 3.31104 -0.090216 -0.061027 -0.027749 12.94467 6.03656 5.74067 0.090216 -0.061027 0.027749 21.23860 5.79835 1.11678 -0.021885 0.003102 -0.033711 17.44976 5.79835 7.93493 0.021885 0.003102 0.033711 7.54271 2.25004 8.06414 0.021885 -0.003102 0.033711 11.33155 2.25004 1.24599 -0.021885 -0.003102 -0.033711 20.38905 6.29440 2.31656 0.042656 0.026109 0.031031 18.29931 6.29440 6.73515 -0.042656 0.026109 -0.031031 8.39226 1.75399 6.86435 -0.042656 -0.026109 -0.031031 10.48200 1.75399 2.44577 0.042656 -0.026109 0.031031 20.41009 1.82889 5.63742 -0.015862 0.033848 -0.010143 18.27827 1.82889 3.41429 0.015862 0.033848 0.010143 8.37122 6.21950 3.54350 0.015862 -0.033848 0.010143 10.50304 6.21950 5.76662 -0.015862 -0.033848 -0.010143 19.53900 1.50382 6.88956 0.082938 0.069766 0.028425 19.14936 1.50382 2.16215 -0.082938 0.069766 -0.028425 9.24231 6.54457 2.29135 -0.082938 -0.069766 -0.028425 9.63195 6.54457 7.01877 0.082938 -0.069766 0.028425 3.70796 2.00149 3.12265 -0.015933 0.019790 -0.025923 15.16630 2.00149 6.18747 0.015933 0.019790 0.025923 25.07335 6.04691 6.05827 0.015933 -0.019790 0.025923 13.61501 6.04691 2.99344 -0.015933 -0.019790 -0.025923 22.55586 3.16595 2.46554 0.031210 -0.007913 0.018900 16.13249 3.16595 6.58617 -0.031210 -0.007913 -0.018900 6.22545 4.88245 6.71538 -0.031210 0.007913 -0.018900 12.64881 4.88245 2.59474 0.031210 0.007913 0.018900 13.12605 0.00000 7.61817 -0.035327 0.000000 0.048480 5.74821 0.00000 1.69195 0.035327 -0.000000 -0.048480 12.12188 0.00000 8.88299 0.066955 0.000000 -0.043723 6.75238 0.00000 0.42714 -0.066955 0.000000 0.043723 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8847793801 eV energy without entropy= -688.8847793801 energy(sigma->0) = -688.88477938 d Force = 0.1369214E-01[ 0.116E-01, 0.158E-01] d Energy = 0.1369642E-01-0.427E-05 d Force =-0.4457693E+01[-0.440E+01,-0.452E+01] d Ewald = 0.1819513E+01-0.628E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013696 1 .order -0.013696 -0.016188 -0.011204 (g-gl).g = 0.472E-01 g.g = 0.504E-01 gl.gl = 0.518E-01 g(Force) = 0.494E-01 g(Stress)= 0.928E-03 ortho = 0.132E-04 gamma = 0.91214 trial = 0.32139 opt step = 1.04396 (harmonic = 1.04396) maximal distance =0.04588092 next E = -688.897374 (d E = -0.02629) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4628936E-01 (-0.2384325E+01) number of electron 560.0000023 magnetization augmentation part 35.0971868 magnetization free energy = -0.676538834285E+03 energy without entropy= -0.676538834285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3353563E-01 (-0.5099930E-01) number of electron 560.0000023 magnetization augmentation part 35.1503467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0666 1.0666 free energy = -0.676572369913E+03 energy without entropy= -0.676572369913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5048835E-02 (-0.1338584E-02) number of electron 560.0000023 magnetization augmentation part 35.1641160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 1.0079 1.8985 free energy = -0.676567321077E+03 energy without entropy= -0.676567321077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8586079E-03 (-0.7380366E-03) number of electron 560.0000023 magnetization augmentation part 35.1571716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.1739 1.0373 1.0373 free energy = -0.676566462470E+03 energy without entropy= -0.676566462470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.6551862E-05 (-0.1200616E-03) number of electron 560.0000023 magnetization augmentation part 35.1527711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 2.3137 1.1322 1.1322 0.8449 free energy = -0.676566469021E+03 energy without entropy= -0.676566469021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2482662E-04 (-0.1934365E-04) number of electron 560.0000023 magnetization augmentation part 35.1525371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.2012 1.3416 1.1893 0.9356 0.9356 free energy = -0.676566493848E+03 energy without entropy= -0.676566493848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2022134E-06 (-0.2180310E-05) number of electron 560.0000023 magnetization augmentation part 35.1525371 magnetization free energy = -0.676566494050E+03 energy without entropy= -0.676566494050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4908 2 -35.4908 3 -35.2119 4 -35.2119 5 -35.0360 6 -35.0360 7 -35.0360 8 -35.0360 9 -39.0492 10 -39.4409 11 -38.9987 12 -38.9987 13 -38.9773 14 -38.9773 15 -38.9773 16 -38.9773 17 -95.0595 18 -95.0595 19 -95.0595 20 -95.0595 21 -94.8290 22 -94.8290 23 -94.8290 24 -94.8290 25 -93.8819 26 -93.8819 27 -93.5439 28 -93.5439 29 -93.2597 30 -93.2597 31 -93.2597 32 -93.2597 33 -74.4025 34 -74.4025 35 -74.4025 36 -74.4025 37 -74.5406 38 -74.5406 39 -74.5406 40 -74.5406 41 -74.5615 42 -74.5615 43 -74.5615 44 -74.5615 45 -74.7335 46 -74.7335 47 -74.7335 48 -74.7335 49 -74.5642 50 -74.5642 51 -74.5642 52 -74.5642 53 -74.4799 54 -74.4799 55 -74.4799 56 -74.4799 57 -74.6230 58 -74.6230 59 -74.6230 60 -74.6230 61 -74.1254 62 -74.1253 63 -74.1254 64 -74.1253 65 -75.4478 66 -75.4478 67 -74.7594 68 -74.7594 69 -75.1402 70 -75.1402 71 -75.1402 72 -75.1402 73 -74.7259 74 -74.7259 75 -74.7259 76 -74.7259 77 -75.2345 78 -75.2345 79 -75.2345 80 -75.2345 81 -75.0681 82 -75.0681 83 -75.0681 84 -75.0681 85 -75.0424 86 -75.0424 87 -38.9056 88 -38.9056 89 -39.2689 90 -39.2689 91 -37.8460 92 -37.8460 93 -38.8885 94 -38.8885 95 -38.2543 96 -38.2543 97 -38.2543 98 -38.2543 99 -38.6927 100 -38.6927 101 -38.6927 102 -38.6927 103 -38.1522 104 -38.1523 105 -38.1522 106 -38.1523 107 -38.4184 108 -38.4184 109 -38.4184 110 -38.4184 111 -38.9057 112 -38.9058 113 -38.9057 114 -38.9058 115 -38.9522 116 -38.9522 117 -38.9522 118 -38.9522 119 -38.6215 120 -38.6215 121 -38.6215 122 -38.6215 123 -38.3518 124 -38.3518 125 -38.3518 126 -38.3518 127 -38.4953 128 -38.4953 129 -38.7342 130 -38.7342 E-fermi : -0.1864 XC(G=0): -8.5520 alpha+bet : -7.7437 Fermi energy: -0.1863969383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2084 2.00000 2 -28.2084 2.00000 3 -27.9428 2.00000 4 -27.9428 2.00000 5 -27.7643 2.00000 6 -27.7642 2.00000 7 -27.7581 2.00000 8 -27.7580 2.00000 9 -23.5129 2.00000 10 -23.5042 2.00000 11 -23.4458 2.00000 12 -23.4433 2.00000 13 -23.2683 2.00000 14 -23.2598 2.00000 15 -23.2017 2.00000 16 -23.1953 2.00000 17 -20.2298 2.00000 18 -20.2098 2.00000 19 -19.9738 2.00000 20 -19.9474 2.00000 21 -19.9008 2.00000 22 -19.8927 2.00000 23 -19.8861 2.00000 24 -19.8782 2.00000 25 -19.8778 2.00000 26 -19.8703 2.00000 27 -19.7581 2.00000 28 -19.7544 2.00000 29 -19.7387 2.00000 30 -19.7383 2.00000 31 -19.6561 2.00000 32 -19.6541 2.00000 33 -19.6190 2.00000 34 -19.5993 2.00000 35 -19.5909 2.00000 36 -19.5534 2.00000 37 -19.3676 2.00000 38 -19.3253 2.00000 39 -19.2861 2.00000 40 -19.2849 2.00000 41 -19.2725 2.00000 42 -19.2671 2.00000 43 -19.2338 2.00000 44 -19.2262 2.00000 45 -19.2231 2.00000 46 -19.2160 2.00000 47 -19.1529 2.00000 48 -19.1479 2.00000 49 -19.1353 2.00000 50 -19.1185 2.00000 51 -19.0809 2.00000 52 -19.0788 2.00000 53 -19.0665 2.00000 54 -19.0631 2.00000 55 -19.0469 2.00000 56 -19.0108 2.00000 57 -19.0080 2.00000 58 -19.0079 2.00000 59 -18.9350 2.00000 60 -18.9157 2.00000 61 -18.8730 2.00000 62 -18.8534 2.00000 63 -13.5543 2.00000 64 -13.5528 2.00000 65 -13.0914 2.00000 66 -13.0903 2.00000 67 -13.0117 2.00000 68 -13.0102 2.00000 69 -12.8827 2.00000 70 -12.8804 2.00000 71 -11.7250 2.00000 72 -11.7248 2.00000 73 -11.7026 2.00000 74 -11.7008 2.00000 75 -11.6818 2.00000 76 -11.6816 2.00000 77 -11.4789 2.00000 78 -11.4781 2.00000 79 -11.4399 2.00000 80 -11.4369 2.00000 81 -11.4269 2.00000 82 -11.4255 2.00000 83 -11.3446 2.00000 84 -11.3370 2.00000 85 -11.3083 2.00000 86 -11.3016 2.00000 87 -11.2766 2.00000 88 -11.2741 2.00000 89 -11.2545 2.00000 90 -11.2542 2.00000 91 -11.2525 2.00000 92 -11.2513 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2.00000 143 -6.2257 2.00000 144 -6.2153 2.00000 145 -6.0920 2.00000 146 -6.0676 2.00000 147 -5.8770 2.00000 148 -5.8306 2.00000 149 -5.4728 2.00000 150 -5.4274 2.00000 151 -5.3191 2.00000 152 -5.3175 2.00000 153 -5.2525 2.00000 154 -5.1768 2.00000 155 -5.0721 2.00000 156 -4.9907 2.00000 157 -4.9469 2.00000 158 -4.7949 2.00000 159 -4.7852 2.00000 160 -4.7166 2.00000 161 -4.6569 2.00000 162 -4.5493 2.00000 163 -4.5364 2.00000 164 -4.5332 2.00000 165 -4.4005 2.00000 166 -4.3970 2.00000 167 -4.2172 2.00000 168 -4.1975 2.00000 169 -3.8507 2.00000 170 -3.7719 2.00000 171 -3.7641 2.00000 172 -3.7185 2.00000 173 -3.6472 2.00000 174 -3.6174 2.00000 175 -3.6018 2.00000 176 -3.5931 2.00000 177 -3.5678 2.00000 178 -3.5411 2.00000 179 -3.4993 2.00000 180 -3.4642 2.00000 181 -3.4587 2.00000 182 -3.4170 2.00000 183 -3.3784 2.00000 184 -3.3258 2.00000 185 -3.3243 2.00000 186 -3.3087 2.00000 187 -3.2771 2.00000 188 -3.2238 2.00000 189 -3.2124 2.00000 190 -3.1792 2.00000 191 -3.1307 2.00000 192 -3.1098 2.00000 193 -3.0718 2.00000 194 -3.0611 2.00000 195 -3.0439 2.00000 196 -2.9690 2.00000 197 -2.9516 2.00000 198 -2.9394 2.00000 199 -2.9159 2.00000 200 -2.8594 2.00000 201 -2.8587 2.00000 202 -2.7577 2.00000 203 -2.7153 2.00000 204 -2.7090 2.00000 205 -2.7035 2.00000 206 -2.6759 2.00000 207 -2.6404 2.00000 208 -2.6176 2.00000 209 -2.5303 2.00000 210 -2.4911 2.00000 211 -2.4561 2.00000 212 -2.4040 2.00000 213 -2.4016 2.00000 214 -2.3525 2.00000 215 -2.2561 2.00000 216 -2.2256 2.00000 217 -2.1713 2.00000 218 -2.1713 2.00000 219 -2.1390 2.00000 220 -2.0279 2.00000 221 -1.9865 2.00000 222 -1.9840 2.00000 223 -1.9787 2.00000 224 -1.9069 2.00000 225 -1.9036 2.00000 226 -1.8843 2.00000 227 -1.8584 2.00000 228 -1.8372 2.00000 229 -1.7925 2.00000 230 -1.7289 2.00000 231 -1.7195 2.00000 232 -1.6580 2.00000 233 -1.6317 2.00000 234 -1.6156 2.00000 235 -1.6057 2.00000 236 -1.5562 2.00000 237 -1.4244 2.00000 238 -1.4139 2.00000 239 -1.4116 2.00000 240 -1.3902 2.00000 241 -1.3394 2.00000 242 -1.3363 2.00000 243 -1.3257 2.00000 244 -1.3168 2.00000 245 -1.2726 2.00000 246 -1.2338 2.00000 247 -1.2287 2.00000 248 -1.2090 2.00000 249 -1.1977 2.00000 250 -1.1768 2.00000 251 -1.1675 2.00000 252 -1.1056 2.00000 253 -1.0984 2.00000 254 -1.0784 2.00000 255 -1.0699 2.00000 256 -1.0610 2.00000 257 -1.0524 2.00000 258 -1.0413 2.00000 259 -1.0251 2.00000 260 -1.0063 2.00000 261 -0.9916 2.00000 262 -0.9803 2.00000 263 -0.9744 2.00000 264 -0.9233 2.00000 265 -0.9220 2.00000 266 -0.9194 2.00000 267 -0.9162 2.00000 268 -0.9120 2.00000 269 -0.8795 2.00000 270 -0.8672 2.00000 271 -0.8289 2.00000 272 -0.8178 2.00000 273 -0.8093 2.00000 274 -0.7881 2.00000 275 -0.7018 2.00000 276 -0.6743 2.00000 277 -0.6654 2.00000 278 -0.6579 2.00000 279 -0.5257 2.00000 280 -0.5043 2.00000 281 4.4649 0.00000 282 5.5951 0.00000 283 5.7355 0.00000 284 6.1562 0.00000 285 6.2983 0.00000 286 6.3866 0.00000 287 6.4062 0.00000 288 6.5439 0.00000 289 6.5989 0.00000 290 6.6381 0.00000 291 6.8664 0.00000 292 6.9553 0.00000 293 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4.87110 2.58679 0.083424 0.009469 0.042905 13.13412 0.00000 7.61391 -0.038135 -0.000000 0.019471 5.74376 0.00000 1.67846 0.038135 0.000000 -0.019471 12.12607 0.00000 8.87130 0.043699 0.000000 0.001840 6.75181 0.00000 0.42107 -0.043699 0.000000 -0.001840 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8975617864 eV energy without entropy= -688.8975617864 energy(sigma->0) = -688.89756179 d Force = 0.1608728E-01[ 0.603E-02, 0.261E-01] d Energy = 0.1278241E-01 0.330E-02 d Force =-0.9591025E+01[-0.929E+01,-0.990E+01] d Ewald = 0.4544858E+01-0.141E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3021991E-02 (-0.4905780E+00) number of electron 560.0000022 magnetization augmentation part 35.1399811 magnetization free energy = -0.676563471857E+03 energy without entropy= -0.676563471857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8773036E-02 (-0.1047362E-01) number of electron 560.0000022 magnetization augmentation part 35.1480900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 0.9866 free energy = -0.676572244894E+03 energy without entropy= -0.676572244894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8629770E-03 (-0.2086845E-03) number of electron 560.0000022 magnetization augmentation part 35.1491161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 0.9811 2.1094 free energy = -0.676571381917E+03 energy without entropy= -0.676571381917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1685737E-03 (-0.1700722E-03) number of electron 560.0000022 magnetization augmentation part 35.1477846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.2296 0.9869 0.9869 free energy = -0.676571213343E+03 energy without entropy= -0.676571213343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1830958E-05 (-0.2868417E-04) number of electron 560.0000022 magnetization augmentation part 35.1477510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.3173 1.0913 1.0913 0.8541 free energy = -0.676571211512E+03 energy without entropy= -0.676571211512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1812645E-05 (-0.5265067E-05) number of electron 560.0000022 magnetization augmentation part 35.1477510 magnetization free energy = -0.676571213325E+03 energy without entropy= -0.676571213325E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4948 2 -35.4948 3 -35.2159 4 -35.2159 5 -35.0378 6 -35.0378 7 -35.0378 8 -35.0378 9 -39.0525 10 -39.4255 11 -39.0066 12 -39.0066 13 -38.9706 14 -38.9706 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1.99747 3.11243 0.009594 -0.025780 -0.021072 15.17555 1.99747 6.17448 -0.009594 -0.025780 0.021072 25.09135 6.03282 6.03557 -0.009594 0.025780 0.021072 13.62176 6.03282 2.97352 0.009594 0.025780 -0.021072 22.57531 3.16295 2.44562 0.008849 0.012093 0.002811 16.13780 3.16295 6.56347 -0.008849 0.012093 -0.002811 6.22200 4.86733 6.70238 -0.008849 -0.012093 -0.002811 12.65951 4.86733 2.58453 0.008849 -0.012093 0.002811 13.13866 0.00000 7.61407 -0.006635 -0.000000 0.003462 5.74285 0.00000 1.67284 0.006635 -0.000000 -0.003462 12.12973 0.00000 8.86829 0.036544 -0.000000 0.042931 6.75178 0.00000 0.41861 -0.036544 -0.000000 -0.042931 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9095586545 eV energy without entropy= -688.9095586545 energy(sigma->0) = -688.90955865 d Force = 0.1284656E-01[ 0.896E-02, 0.167E-01] d Energy = 0.1199687E-01 0.850E-03 d Force = 0.2947881E+01[ 0.300E+01, 0.290E+01] d Ewald = 0.5289667E+01-0.234E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011997 1 .order -0.011980 -0.015653 -0.008307 (g-gl).g = 0.709E-01 g.g = 0.690E-01 gl.gl = 0.504E-01 g(Force) = 0.635E-01 g(Stress)= 0.545E-02 ortho = 0.105E-02 gamma = 1.40892 trial = 0.22227 opt step = 0.47364 (harmonic = 0.47364) maximal distance =0.02962419 next E = -688.914240 (d E = -0.01668) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1350682E-01 (-0.6270255E+00) number of electron 560.0000018 magnetization augmentation part 35.1337117 magnetization free energy = -0.676557704688E+03 energy without entropy= -0.676557704688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1124390E-01 (-0.1342568E-01) number of electron 560.0000018 magnetization augmentation part 35.1429771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 0.9891 free energy = -0.676568948589E+03 energy without entropy= -0.676568948589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1099374E-02 (-0.2673846E-03) number of electron 560.0000018 magnetization augmentation part 35.1440278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 0.9811 2.1059 free energy = -0.676567849215E+03 energy without entropy= -0.676567849215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2152160E-03 (-0.2148852E-03) number of electron 560.0000018 magnetization augmentation part 35.1424569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 2.2340 0.9888 0.9888 free energy = -0.676567633999E+03 energy without entropy= -0.676567633999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2749359E-05 (-0.3663950E-04) number of electron 560.0000018 magnetization augmentation part 35.1423754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 2.3192 1.0905 1.0905 0.8552 free energy = -0.676567631250E+03 energy without entropy= -0.676567631250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1694607E-05 (-0.6651732E-05) number of electron 560.0000018 magnetization augmentation part 35.1423754 magnetization free energy = -0.676567632944E+03 energy without entropy= -0.676567632944E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5004 2 -35.5004 3 -35.2214 4 -35.2214 5 -35.0412 6 -35.0412 7 -35.0412 8 -35.0412 9 -39.0562 10 -39.4079 11 -39.0160 12 -39.0160 13 -38.9610 14 -38.9610 15 -38.9610 16 -38.9610 17 -95.0690 18 -95.0690 19 -95.0690 20 -95.0690 21 -94.8238 22 -94.8238 23 -94.8238 24 -94.8238 25 -93.8842 26 -93.8842 27 -93.5263 28 -93.5263 29 -93.2603 30 -93.2603 31 -93.2603 32 -93.2603 33 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-0.043125 16.14029 3.16239 6.55662 0.077522 0.036808 0.043125 6.22070 4.86307 6.69875 0.077522 -0.036808 0.043125 12.66492 4.86307 2.58197 -0.077522 -0.036808 -0.043125 13.14380 0.00000 7.61424 0.029000 0.000000 -0.014522 5.74182 0.00000 1.66648 -0.029000 0.000000 0.014522 12.13386 0.00000 8.86489 0.028122 0.000000 0.089464 6.75176 0.00000 0.41583 -0.028122 0.000000 -0.089464 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9141190936 eV energy without entropy= -688.9141190936 energy(sigma->0) = -688.91411909 d Force = 0.4947282E-02[-0.240E-03, 0.101E-01] d Energy = 0.4560439E-02 0.387E-03 d Force = 0.3455235E+01[ 0.352E+01, 0.339E+01] d Ewald = 0.6114065E+01-0.266E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6546351E-02 (-0.4306593E+00) number of electron 560.0000014 magnetization augmentation part 35.1387950 magnetization free energy = -0.676574177601E+03 energy without entropy= -0.676574177601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7399383E-02 (-0.9019375E-02) number of electron 560.0000014 magnetization augmentation part 35.1305160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 1.0034 free energy = -0.676581576984E+03 energy without entropy= -0.676581576984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7124868E-03 (-0.1940656E-03) number of electron 560.0000014 magnetization augmentation part 35.1262890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5619 1.0172 2.1065 free energy = -0.676580864497E+03 energy without entropy= -0.676580864497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1370360E-03 (-0.1480771E-03) number of electron 560.0000014 magnetization augmentation part 35.1264095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 2.3136 1.0376 1.0376 free energy = -0.676580727461E+03 energy without entropy= -0.676580727461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1080598E-04 (-0.2525066E-04) number of electron 560.0000014 magnetization augmentation part 35.1278797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.4530 1.1325 1.1325 0.7828 free energy = -0.676580716655E+03 energy without entropy= -0.676580716655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.3102759E-06 (-0.4334479E-05) number of electron 560.0000014 magnetization augmentation part 35.1278797 magnetization free energy = -0.676580716965E+03 energy without entropy= -0.676580716965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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 ---------------------------------------- Number of pair interactions contributing to vdW energy: 2930097 Edisp (eV): -12.34589 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.04769 1135.04769 1135.04769 Ewald -5252.63080 -8095.31813 -7311.17278 0.00000 -0.00000 408.53054 Hartree 5939.90060 4044.31055 4344.05830 0.00005 0.00003 338.87223 E(xc) -2508.65304 -2513.50986 -2510.29752 0.00008 0.00000 0.87945 Local -8946.45638 -4406.37847 -5317.12038 0.00052 -0.00005 -753.26748 n-local -684.83031 -694.36766 -686.63467 0.00392 -0.00168 -2.85256 augment 157.38760 169.49644 157.59388 -0.00075 -0.00009 1.33290 Kinetic 10175.61530 10375.77723 10203.02678 0.06826 0.00069 6.98031 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83334 -14.83520 -13.93710 -0.00000 0.00000 0.45471 ------------------------------------------------------------------------------------- Total 1.54734 0.22258 0.56420 0.00000 0.00000 0.93010 in kB 1.62961 0.23442 0.59420 0.00000 0.00000 0.97955 external pressure = 0.82 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1521.29 direct lattice vectors reciprocal lattice vectors 19.851730232 0.000000000 -0.287927153 0.050446555 -0.062325580 0.005040889 9.925865116 8.022388278 -0.143963577 0.000000000 0.124651159 0.000000000 -0.955904491 0.000000000 9.566187230 0.001518362 0.000000000 0.104686578 length of vectors 19.853818153 12.763316085 9.613828141 0.080341418 0.124651159 0.104697589 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.517E-05 0.623E+02 0.128E+03 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0.138118 0.000515 19.11575 1.50317 2.12073 -0.102283 0.138118 -0.000515 9.18989 6.51922 2.26470 -0.102283 -0.138118 -0.000515 9.70594 6.51922 7.01356 0.102283 -0.138118 0.000515 3.70704 1.99502 3.10708 0.005353 0.048999 -0.012809 15.18878 1.99502 6.17118 -0.005353 0.048999 0.012809 25.11465 6.02737 6.02721 -0.005353 -0.048999 0.012809 13.63291 6.02737 2.96312 0.005353 -0.048999 -0.012809 22.59852 3.16279 2.43673 -0.070567 0.034257 -0.041895 16.14904 3.16279 6.55360 0.070567 0.034257 0.041895 6.22317 4.85960 6.69757 0.070567 -0.034257 0.041895 12.67265 4.85960 2.58069 -0.070567 -0.034257 -0.041895 13.15331 0.00000 7.61624 0.041371 0.000000 -0.022784 5.74252 0.00000 1.66202 -0.041371 0.000000 0.022784 12.14232 0.00000 8.86529 0.025710 0.000000 0.086562 6.75351 0.00000 0.41297 -0.025710 0.000000 -0.086562 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9266102932 eV energy without entropy= -688.9266102932 energy(sigma->0) = -688.92661029 d Force = 0.1147036E-01[ 0.995E-02, 0.130E-01] d Energy = 0.1249120E-01-0.102E-02 d Force = 0.6538789E+01[ 0.661E+01, 0.647E+01] d Ewald = 0.5392217E+01 0.115E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012491 1 .order -0.012403 -0.014241 -0.010565 (g-gl).g = 0.537E-01 g.g = 0.535E-01 gl.gl = 0.690E-01 g(Force) = 0.484E-01 g(Stress)= 0.515E-02 ortho =-0.165E-02 gamma = 0.77900 trial = 0.27254 opt step = 0.81879 (harmonic = 1.05589) maximal distance =0.03977786 next E = -688.937910 (d E = -0.02379) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1144268E-01 (-0.1726654E+01) number of electron 560.0000007 magnetization augmentation part 35.1202567 magnetization free energy = -0.676569273978E+03 energy without entropy= -0.676569273978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2987184E-01 (-0.3627334E-01) number of electron 560.0000007 magnetization augmentation part 35.1046179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.676599145820E+03 energy without entropy= -0.676599145820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2929786E-02 (-0.7778107E-03) number of electron 560.0000007 magnetization augmentation part 35.0952272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 1.0190 2.0890 free energy = -0.676596216034E+03 energy without entropy= -0.676596216034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5846234E-03 (-0.6002502E-03) number of electron 560.0000007 magnetization augmentation part 35.0951537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.3232 1.0394 1.0394 free energy = -0.676595631411E+03 energy without entropy= -0.676595631411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3417169E-04 (-0.1023781E-03) number of electron 560.0000007 magnetization augmentation part 35.0982253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.4623 1.1255 1.1255 0.7842 free energy = -0.676595597239E+03 energy without entropy= -0.676595597239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4471520E-05 (-0.1639572E-04) number of electron 560.0000007 magnetization augmentation part 35.0984675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.4061 1.1399 1.1399 1.1174 1.1174 free energy = -0.676595601711E+03 energy without entropy= -0.676595601711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.9069438E-05 (-0.3205300E-05) number of electron 560.0000007 magnetization augmentation part 35.0984675 magnetization free energy = -0.676595592641E+03 energy without entropy= -0.676595592641E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5183 2 -35.5183 3 -35.2338 4 -35.2338 5 -35.0482 6 -35.0482 7 -35.0482 8 -35.0482 9 -39.0352 10 -39.3848 11 -39.0255 12 -39.0255 13 -38.9925 14 -38.9925 15 -38.9925 16 -38.9925 17 -95.0987 18 -95.0987 19 -95.0987 20 -95.0987 21 -94.8433 22 -94.8433 23 -94.8433 24 -94.8433 25 -93.8839 26 -93.8839 27 -93.5240 28 -93.5240 29 -93.2581 30 -93.2581 31 -93.2581 32 -93.2581 33 -74.3921 34 -74.3921 35 -74.3921 36 -74.3921 37 -74.5767 38 -74.5767 39 -74.5767 40 -74.5767 41 -74.6053 42 -74.6053 43 -74.6053 44 -74.6053 45 -74.7558 46 -74.7558 47 -74.7558 48 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----------------------------------------------------------------------------------------------- -.144E-09 -.130E-09 0.148E-09 -.334E-12 0.546E-12 0.469E-12 0.161E-13 -.187E-13 -.355E-14 -.112E-10 0.753E-11 0.894E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38205 0.00000 3.80755 0.003884 -0.000000 0.037551 5.53423 0.00000 5.46578 -0.003884 -0.000000 -0.037551 2.88459 0.00000 8.74830 -0.028924 -0.000000 0.014864 16.03169 0.00000 0.52503 0.028924 -0.000000 -0.014864 22.93595 4.93787 7.71070 0.020257 -0.012248 0.005731 15.85724 4.93787 1.26736 -0.020257 -0.012248 -0.005731 5.91879 3.07838 1.41499 -0.020257 0.012248 -0.005731 12.99750 3.07838 7.85833 0.020257 0.012248 0.005731 9.45814 0.00000 4.63666 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.48892 4.00812 4.71048 0.000000 -0.000000 0.000000 14.42737 4.00812 4.56285 0.000000 -0.000000 0.000000 19.65301 3.98612 2.09510 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-0.029233 0.038839 12.68816 4.85265 2.57813 -0.055483 -0.029233 -0.038839 13.17238 0.00000 7.62026 0.065681 -0.000000 -0.039184 5.74390 0.00000 1.65307 -0.065681 -0.000000 0.039184 12.15927 0.00000 8.86609 0.021060 -0.000000 0.080104 6.75701 0.00000 0.40724 -0.021060 -0.000000 -0.080104 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9401511458 eV energy without entropy= -688.9401511458 energy(sigma->0) = -688.94015115 d Force = 0.1349364E-01[ 0.703E-02, 0.200E-01] d Energy = 0.1354085E-01-0.472E-04 d Force = 0.1349549E+02[ 0.138E+02, 0.132E+02] d Ewald = 0.1120265E+02 0.229E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6969084E-02 (-0.7394791E+00) number of electron 560.0000004 magnetization augmentation part 35.1079207 magnetization free energy = -0.676602570795E+03 energy without entropy= -0.676602570795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1266330E-01 (-0.1515515E-01) number of electron 560.0000004 magnetization augmentation part 35.1052298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.676615234098E+03 energy without entropy= -0.676615234098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1207003E-02 (-0.2822864E-03) number of electron 560.0000004 magnetization augmentation part 35.1070487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 1.0021 2.0558 free energy = -0.676614027095E+03 energy without entropy= -0.676614027095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2742118E-03 (-0.2627907E-03) number of electron 560.0000004 magnetization augmentation part 35.1085943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 2.3128 0.9870 0.9870 free energy = -0.676613752883E+03 energy without entropy= -0.676613752883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4480848E-05 (-0.4413054E-04) number of electron 560.0000004 magnetization augmentation part 35.1080281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.4360 1.1033 1.1033 0.8029 free energy = -0.676613748403E+03 energy without entropy= -0.676613748403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1945955E-06 (-0.8713322E-05) number of electron 560.0000004 magnetization augmentation part 35.1080281 magnetization free energy = -0.676613748597E+03 energy without entropy= -0.676613748597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5301 2 -35.5301 3 -35.2344 4 -35.2344 5 -35.0484 6 -35.0484 7 -35.0484 8 -35.0484 9 -39.0437 10 -39.3629 11 -39.0251 12 -39.0251 13 -39.0082 14 -39.0082 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-.652E+02 0.673E-12 0.141E+02 0.707E+01 0.000E+00 -.220E+01 0.450E-03 0.293E-07 -.138E-03 0.165E+02 0.838E-07 -.811E+02 -.172E+02 -.266E-12 0.894E+02 0.696E+00 -.212E-21 -.818E+01 -.252E-03 -.205E-07 0.143E-03 -.165E+02 -.838E-07 0.811E+02 0.172E+02 0.266E-12 -.894E+02 -.696E+00 0.212E-21 0.818E+01 0.252E-03 0.205E-07 -.143E-03 ----------------------------------------------------------------------------------------------- -.140E-09 -.126E-09 0.461E-09 -.462E-13 -.425E-14 0.142E-13 0.888E-15 -.178E-13 0.533E-14 0.110E-10 0.160E-10 -.332E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39208 0.00000 3.80706 0.003572 -0.000000 0.037182 5.53456 0.00000 5.46495 -0.003572 -0.000000 -0.037182 2.88490 0.00000 8.74567 -0.034052 -0.000000 0.016890 16.04174 0.00000 0.52633 0.034052 -0.000000 -0.016890 22.94972 4.93393 7.70925 0.021575 -0.011188 0.001555 15.86574 4.93393 1.26542 -0.021575 -0.011188 -0.001555 5.92133 3.07708 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0.013300 -0.063890 20.84782 6.57172 4.03888 0.015049 -0.052918 0.069080 17.96764 6.57172 4.93579 -0.015049 -0.052918 -0.069080 8.02323 1.43929 5.08446 -0.015049 0.052918 -0.069080 10.90341 1.43929 4.18754 0.015049 0.052918 0.069080 20.32375 1.40599 8.82991 0.038645 0.104200 0.013123 18.49171 1.40599 0.14476 -0.038645 0.104200 -0.013123 8.54730 6.60501 0.29343 -0.038645 -0.104200 -0.013123 10.37934 6.60501 8.97858 0.038645 -0.104200 0.013123 21.27081 2.93935 1.18493 0.040824 0.001181 -0.096386 17.54465 2.93935 7.78974 -0.040824 0.001181 0.096386 7.60024 5.07165 7.93841 -0.040824 -0.001181 0.096386 11.32640 5.07165 1.33360 0.040824 -0.001181 -0.096386 22.79598 5.35372 4.71580 -0.048495 -0.056173 0.022928 16.01948 5.35372 4.25887 0.048495 -0.056173 -0.022928 6.07507 2.65729 4.40754 0.048495 0.056173 -0.022928 12.85157 2.65729 4.86447 -0.048495 0.056173 0.022928 3.38468 2.66685 0.11470 -0.053258 -0.013441 -0.016436 15.54196 2.66685 9.15731 0.053258 -0.013441 0.016436 25.48637 5.34416 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0.010431 0.017009 25.81237 6.04348 3.27836 -0.005327 -0.010431 0.017009 13.00309 6.04348 5.69631 0.005327 -0.010431 -0.017009 21.30941 5.76072 1.04286 -0.035827 0.008295 -0.052699 17.50605 5.76072 7.93181 0.035827 0.008295 0.052699 7.56164 2.25029 8.08048 0.035827 -0.008295 0.052699 11.36500 2.25029 1.19153 -0.035827 -0.008295 -0.052699 20.57508 6.24842 2.31643 -0.055785 0.032380 -0.047395 18.24038 6.24842 6.65824 0.055785 0.032380 0.047395 8.29597 1.76259 6.80690 0.055785 -0.032380 0.047395 10.63067 1.76259 2.46510 -0.055785 -0.032380 -0.047395 20.45153 1.85585 5.54311 -0.035177 0.055812 -0.015908 18.36393 1.85585 3.43156 0.035177 0.055812 0.015908 8.41952 6.15515 3.58023 0.035177 -0.055812 0.015908 10.50712 6.15515 5.69177 -0.035177 -0.055812 -0.015908 19.70898 1.51057 6.87044 0.106723 0.108343 0.048145 19.10648 1.51057 2.10423 -0.106723 0.108343 -0.048145 9.16207 6.50043 2.25289 -0.106723 -0.108343 -0.048145 9.76457 6.50043 7.01911 0.106723 -0.108343 0.048145 3.71111 1.99339 3.10022 0.011765 -0.013620 -0.020029 15.21553 1.99339 6.17179 -0.011765 -0.013620 0.020029 25.15994 6.01761 6.02312 -0.011765 0.013620 0.020029 13.65552 6.01761 2.95155 0.011765 0.013620 -0.020029 22.63934 3.16388 2.42867 0.001433 0.008962 -0.010962 16.17612 3.16388 6.54600 -0.001433 0.008962 0.010962 6.23171 4.84712 6.69467 -0.001433 -0.008962 0.010962 12.69493 4.84712 2.57734 0.001433 -0.008962 -0.010962 13.18357 0.00000 7.62313 0.013239 -0.000000 -0.029273 5.74307 0.00000 1.64888 -0.013239 -0.000000 0.029273 12.16884 0.00000 8.86861 0.019725 -0.000000 0.060984 6.75780 0.00000 0.40340 -0.019725 -0.000000 -0.060984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9617902971 eV energy without entropy= -688.9617902971 energy(sigma->0) = -688.96179030 d Force = 0.2164379E-01[ 0.159E-01, 0.273E-01] d Energy = 0.2163915E-01 0.464E-05 d Force =-0.8354560E+01[-0.825E+01,-0.846E+01] d Ewald =-0.6785726E+01-0.157E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021639 1 .order -0.021762 -0.027421 -0.016104 (g-gl).g = 0.570E-01 g.g = 0.786E-01 gl.gl = 0.535E-01 g(Force) = 0.759E-01 g(Stress)= 0.268E-02 ortho = 0.106E-01 gamma = 1.06560 trial = 0.30514 opt step = 0.83362 (harmonic = 0.73936) maximal distance =0.04718275 next E = -688.975096 (d E = -0.03495) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2707639E-01 (-0.2215873E+01) number of electron 559.9999998 magnetization augmentation part 35.1219565 magnetization free energy = -0.676586672008E+03 energy without entropy= -0.676586672008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3800638E-01 (-0.4526424E-01) number of electron 559.9999998 magnetization augmentation part 35.1182381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 0.9720 free energy = -0.676624678386E+03 energy without entropy= -0.676624678386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3603458E-02 (-0.8354449E-03) number of electron 559.9999998 magnetization augmentation part 35.1202932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 0.9987 2.0718 free energy = -0.676621074928E+03 energy without entropy= -0.676621074928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7651359E-03 (-0.7806392E-03) number of electron 559.9999998 magnetization augmentation part 35.1224335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.3072 0.9924 0.9924 free energy = -0.676620309792E+03 energy without entropy= -0.676620309792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1424347E-04 (-0.1309789E-03) number of electron 559.9999998 magnetization augmentation part 35.1215793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.4283 1.1057 1.1057 0.8029 free energy = -0.676620295549E+03 energy without entropy= -0.676620295549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2048138E-05 (-0.2521037E-04) number of electron 559.9999998 magnetization augmentation part 35.1210106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.4037 1.2423 1.1316 1.0171 1.0171 free energy = -0.676620297597E+03 energy without entropy= -0.676620297597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1064216E-04 (-0.3138626E-05) number of electron 559.9999998 magnetization augmentation part 35.1210451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 2.6096 2.0397 1.0371 1.0371 1.0364 0.8480 free energy = -0.676620286955E+03 energy without entropy= -0.676620286955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.5680995E-06 (-0.1411479E-05) number of electron 559.9999998 magnetization augmentation part 35.1210451 magnetization free energy = -0.676620286387E+03 energy without entropy= -0.676620286387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5517 2 -35.5517 3 -35.2344 4 -35.2344 5 -35.0478 6 -35.0478 7 -35.0478 8 -35.0478 9 -39.0626 10 -39.3227 11 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0.123238 -0.002884 0.177258 3.71360 1.99304 3.09586 0.023126 -0.161737 -0.036492 15.23098 1.99304 6.17386 -0.023126 -0.161737 0.036492 25.18572 6.00890 6.02340 -0.023126 0.161737 0.036492 13.66833 6.00890 2.94540 0.023126 0.161737 -0.036492 22.66140 3.16437 2.42550 0.099544 -0.026582 0.036266 16.19265 3.16437 6.54330 -0.099544 -0.026582 -0.036266 6.23792 4.83757 6.69376 -0.099544 0.026582 -0.036266 12.70666 4.83757 2.57596 0.099544 0.026582 0.036266 13.20296 0.00000 7.62810 -0.076150 -0.000000 -0.013012 5.74163 0.00000 1.64162 0.076150 -0.000000 0.013012 12.18542 0.00000 8.87297 0.017490 -0.000000 0.027509 6.75916 0.00000 0.39675 -0.017490 -0.000000 -0.027509 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9741502550 eV energy without entropy= -688.9741502550 energy(sigma->0) = -688.97415025 d Force = 0.1220622E-01[-0.320E-02, 0.276E-01] d Energy = 0.1235996E-01-0.154E-03 d Force =-0.1398114E+02[-0.137E+02,-0.143E+02] d Ewald =-0.1124088E+02-0.274E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3378387E-02 (-0.4012952E+00) number of electron 559.9999996 magnetization augmentation part 35.1249361 magnetization free energy = -0.676623665342E+03 energy without entropy= -0.676623665342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.6938342E-02 (-0.8146073E-02) number of electron 559.9999996 magnetization augmentation part 35.1214108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 0.9583 free energy = -0.676630603684E+03 energy without entropy= -0.676630603684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6083310E-03 (-0.1510849E-03) number of electron 559.9999996 magnetization augmentation part 35.1226716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 0.9764 2.2050 free energy = -0.676629995353E+03 energy without entropy= -0.676629995353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1103922E-03 (-0.1556092E-03) number of electron 559.9999996 magnetization augmentation part 35.1243295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 2.3242 0.9644 0.9644 free energy = -0.676629884961E+03 energy without entropy= -0.676629884961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1317571E-04 (-0.2521862E-04) number of electron 559.9999996 magnetization augmentation part 35.1238267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.4577 1.0904 1.0904 0.8067 free energy = -0.676629871785E+03 energy without entropy= -0.676629871785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.5949187E-06 (-0.6313439E-05) number of electron 559.9999996 magnetization augmentation part 35.1238267 magnetization free energy = -0.676629872380E+03 energy without entropy= -0.676629872380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5598 2 -35.5598 3 -35.2369 4 -35.2369 5 -35.0486 6 -35.0486 7 -35.0486 8 -35.0486 9 -39.0634 10 -39.3213 11 -39.0275 12 -39.0275 13 -39.0429 14 -39.0429 15 -39.0429 16 -39.0429 17 -95.1117 18 -95.1117 19 -95.1117 20 -95.1117 21 -94.8267 22 -94.8267 23 -94.8267 24 -94.8267 25 -93.8650 26 -93.8650 27 -93.5182 28 -93.5182 29 -93.2462 30 -93.2462 31 -93.2462 32 -93.2462 33 -74.3999 34 -74.3999 35 -74.3999 36 -74.3999 37 -74.5675 38 -74.5675 39 -74.5675 40 -74.5675 41 -74.5926 42 -74.5926 43 -74.5926 44 -74.5926 45 -74.8207 46 -74.8207 47 -74.8207 48 -74.8207 49 -74.5573 50 -74.5573 51 -74.5573 52 -74.5573 53 -74.4567 54 -74.4567 55 -74.4567 56 -74.4567 57 -74.6921 58 -74.6921 59 -74.6921 60 -74.6921 61 -74.1507 62 -74.1507 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41723 0.00000 3.80631 0.000745 0.000000 0.035549 5.53536 0.00000 5.46300 -0.000745 0.000000 -0.035549 2.88540 0.00000 8.73983 -0.042835 0.000000 0.020821 16.06719 0.00000 0.52948 0.042835 0.000000 -0.020821 22.98439 4.92398 7.70608 0.024332 -0.009835 -0.007373 15.88689 4.92398 1.26069 -0.024332 -0.009835 0.007373 5.92755 3.07385 1.41196 -0.024332 0.009835 0.007373 13.02505 3.07385 7.85735 0.024332 0.009835 -0.007373 9.47630 0.00000 4.63466 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.49663 3.99892 4.71029 -0.000000 0.000000 0.000000 14.45597 3.99892 4.55902 -0.000000 0.000000 0.000000 19.69457 3.97864 2.09288 0.023445 0.004644 -0.006996 19.17670 3.97864 6.87389 -0.023445 0.004644 0.006996 9.21736 4.01920 7.02516 -0.023445 -0.004644 0.006996 9.73523 4.01920 2.24415 0.023445 -0.004644 -0.006996 21.34043 5.25039 4.62139 -0.023636 -0.111229 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0.025604 -0.085815 18.40202 1.86861 3.44562 -0.057037 0.025604 0.085815 8.44268 6.12923 3.59689 -0.057037 -0.025604 0.085815 10.50991 6.12923 5.67242 0.057037 -0.025604 -0.085815 19.78068 1.52119 6.87477 0.124183 0.015762 0.159516 19.09060 1.52119 2.09200 -0.124183 0.015762 -0.159516 9.13126 6.47665 2.24327 -0.124183 -0.015762 -0.159516 9.82134 6.47665 7.02604 0.124183 -0.015762 0.159516 3.71486 1.99180 3.09391 0.015403 -0.123393 -0.034933 15.23773 1.99180 6.17540 -0.015403 -0.123393 0.034933 25.19707 6.00604 6.02414 -0.015403 0.123393 0.034933 13.67420 6.00604 2.94264 0.015403 0.123393 -0.034933 22.67190 3.16437 2.42448 0.069713 -0.021819 0.019047 16.19938 3.16437 6.54229 -0.069713 -0.021819 -0.019047 6.24003 4.83346 6.69356 -0.069713 0.021819 -0.019047 12.71256 4.83346 2.57575 0.069713 0.021819 0.019047 13.21107 0.00000 7.63070 -0.096028 0.000000 -0.007294 5.74152 0.00000 1.63861 0.096028 0.000000 0.007294 12.19291 0.00000 8.87565 0.018848 0.000000 0.015783 6.75968 0.00000 0.39366 -0.018848 0.000000 -0.015783 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9857948458 eV energy without entropy= -688.9857948458 energy(sigma->0) = -688.98579485 d Force = 0.1124812E-01[ 0.982E-02, 0.127E-01] d Energy = 0.1164459E-01-0.396E-03 d Force =-0.5781554E+01[-0.571E+01,-0.585E+01] d Ewald =-0.4970839E+01-0.811E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011645 1 .order -0.011623 -0.013037 -0.010210 (g-gl).g = 0.135E+00 g.g = 0.105E+00 gl.gl = 0.786E-01 g(Force) = 0.104E+00 g(Stress)= 0.693E-03 ortho =-0.494E-02 gamma = 1.71731 trial = 0.13562 opt step = 0.54248 (harmonic = 0.62542) maximal distance =0.05595433 next E = -689.004210 (d E = -0.03006) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4542513E-01 (-0.3608003E+01) number of electron 559.9999994 magnetization augmentation part 35.1338327 magnetization free energy = -0.676584446659E+03 energy without entropy= -0.676584446659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.6313112E-01 (-0.7371566E-01) number of electron 559.9999994 magnetization augmentation part 35.1254853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 0.9706 free energy = -0.676647577783E+03 energy without entropy= -0.676647577783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5541157E-02 (-0.1386467E-02) number of electron 559.9999994 magnetization augmentation part 35.1264684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 0.9775 2.1768 free energy = -0.676642036626E+03 energy without entropy= -0.676642036626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.9169311E-03 (-0.1350976E-02) number of electron 559.9999994 magnetization augmentation part 35.1300869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 2.3110 0.9766 0.9766 free energy = -0.676641119695E+03 energy without entropy= -0.676641119695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9719676E-04 (-0.2169434E-03) number of electron 559.9999994 magnetization augmentation part 35.1289405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.4436 1.0977 1.0977 0.8049 free energy = -0.676641022498E+03 energy without entropy= -0.676641022498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1551790E-04 (-0.5202337E-04) number of electron 559.9999994 magnetization augmentation part 35.1282284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.4294 1.0596 1.0596 1.0428 1.0428 free energy = -0.676641038016E+03 energy without entropy= -0.676641038016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1188308E-04 (-0.5265527E-05) number of electron 559.9999994 magnetization augmentation part 35.1284310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 2.6184 1.7862 1.1174 0.8271 1.0269 1.0269 free energy = -0.676641026133E+03 energy without entropy= -0.676641026133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7913623E-06 (-0.2108082E-05) number of electron 559.9999994 magnetization augmentation part 35.1284310 magnetization free energy = -0.676641026924E+03 energy without entropy= -0.676641026924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5843 2 -35.5843 3 -35.2465 4 -35.2465 5 -35.0516 6 -35.0516 7 -35.0516 8 -35.0516 9 -39.0648 10 -39.3193 11 -39.0371 12 -39.0371 13 -39.0650 14 -39.0651 15 -39.0650 16 -39.0651 17 -95.1147 18 -95.1147 19 -95.1147 20 -95.1147 21 -94.8205 22 -94.8205 23 -94.8205 24 -94.8205 25 -93.8766 26 -93.8766 27 -93.5031 28 -93.5031 29 -93.2430 30 -93.2430 31 -93.2430 32 -93.2430 33 -74.3820 34 -74.3820 35 -74.3820 36 -74.3820 37 -74.5550 38 -74.5550 39 -74.5550 40 -74.5550 41 -74.5995 42 -74.5995 43 -74.5995 44 -74.5995 45 -74.8388 46 -74.8388 47 -74.8388 48 -74.8388 49 -74.5785 50 -74.5785 51 -74.5785 52 -74.5785 53 -74.4506 54 -74.4506 55 -74.4506 56 -74.4506 57 -74.7101 58 -74.7101 59 -74.7101 60 -74.7101 61 -74.1484 62 -74.1484 63 -74.1484 64 -74.1484 65 -75.2693 66 -75.2693 67 -74.7336 68 -74.7336 69 -75.1129 70 -75.1129 71 -75.1129 72 -75.1129 73 -74.7248 74 -74.7248 75 -74.7248 76 -74.7248 77 -75.2459 78 -75.2459 79 -75.2459 80 -75.2459 81 -75.1015 82 -75.1015 83 -75.1015 84 -75.1015 85 -74.9442 86 -74.9442 87 -38.8255 88 -38.8255 89 -39.1165 90 -39.1165 91 -37.8856 92 -37.8856 93 -38.7998 94 -38.7998 95 -38.2358 96 -38.2358 97 -38.2358 98 -38.2358 99 -38.6234 100 -38.6234 101 -38.6234 102 -38.6234 103 -38.2260 104 -38.2260 105 -38.2260 106 -38.2260 107 -38.3229 108 -38.3229 109 -38.3229 110 -38.3229 111 -38.9377 112 -38.9377 113 -38.9377 114 -38.9377 115 -38.8371 116 -38.8371 117 -38.8371 118 -38.8371 119 -38.6106 120 -38.6106 121 -38.6106 122 -38.6106 123 -38.4507 124 -38.4507 125 -38.4507 126 -38.4507 127 -38.3924 128 -38.3924 129 -38.6363 130 -38.6363 E-fermi : -0.2502 XC(G=0): -8.5486 alpha+bet : -7.7365 Fermi energy: -0.2502148266 k-point 1 : 0.0000 0.0000 0.0000 band 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0.901E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44052 0.00000 3.80663 -0.005618 0.000000 0.032163 5.53611 0.00000 5.46146 0.005618 0.000000 -0.032163 2.88530 0.00000 8.73597 -0.043200 0.000000 0.019555 16.09132 0.00000 0.53212 0.043200 0.000000 -0.019555 23.01680 4.91460 7.70413 0.025218 -0.011982 -0.012927 15.90616 4.91460 1.25657 -0.025218 -0.011982 0.012927 5.93299 3.07092 1.41027 -0.025218 0.011982 0.012927 13.04363 3.07092 7.85782 0.025218 0.011982 -0.012927 9.48831 0.00000 4.63405 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.50173 3.99276 4.71090 0.000000 0.000000 0.000000 14.47489 3.99276 4.55720 0.000000 0.000000 0.000000 19.72231 3.97359 2.09164 0.046208 0.020612 -0.012826 19.20064 3.97359 6.86906 -0.046208 0.020612 0.012826 9.22748 4.01192 7.02276 -0.046208 -0.020612 0.012826 9.74915 4.01192 2.24533 0.046208 -0.020612 -0.012826 21.37114 5.24152 4.62044 -0.071804 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0.38439 -0.022865 0.000000 0.020625 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0027824365 eV energy without entropy= -689.0027824365 energy(sigma->0) = -689.00278244 d Force = 0.1513167E-01[ 0.806E-03, 0.295E-01] d Energy = 0.1698759E-01-0.186E-02 d Force =-0.1655019E+02[-0.159E+02,-0.172E+02] d Ewald =-0.1406538E+02-0.248E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1330732E-01 (-0.1382874E+00) number of electron 559.9999994 magnetization augmentation part 35.1226570 magnetization free energy = -0.676654333452E+03 energy without entropy= -0.676654333452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2237205E-02 (-0.3153169E-02) number of electron 559.9999994 magnetization augmentation part 35.1178899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 1.1153 free energy = -0.676656570657E+03 energy without entropy= -0.676656570657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3460288E-03 (-0.1295606E-03) number of electron 559.9999994 magnetization augmentation part 35.1133639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 1.0357 1.9114 free energy = -0.676656224629E+03 energy without entropy= -0.676656224629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5262817E-04 (-0.4708185E-04) number of electron 559.9999994 magnetization augmentation part 35.1139957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.3861 1.0146 1.0146 free energy = -0.676656172000E+03 energy without entropy= -0.676656172000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4472902E-05 (-0.6985138E-05) number of electron 559.9999994 magnetization augmentation part 35.1139957 magnetization free energy = -0.676656167528E+03 energy without entropy= -0.676656167528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-.538E+02 -.127E+02 -.245E+02 0.691E+01 0.172E+01 0.369E+01 -.208E-03 -.651E-03 0.166E-03 -.573E+02 -.968E-06 0.118E+02 0.642E+02 -.308E-12 -.139E+02 -.699E+01 0.000E+00 0.216E+01 -.425E-04 -.371E-08 0.250E-03 0.573E+02 0.968E-06 -.118E+02 -.642E+02 0.236E-12 0.139E+02 0.699E+01 0.000E+00 -.216E+01 0.425E-04 0.371E-08 -.250E-03 0.171E+02 -.266E-06 -.804E+02 -.178E+02 0.460E-12 0.886E+02 0.698E+00 -.212E-21 -.813E+01 -.950E-04 0.381E-09 0.224E-03 -.171E+02 0.266E-06 0.804E+02 0.178E+02 0.382E-12 -.886E+02 -.698E+00 0.212E-21 0.813E+01 0.950E-04 -.381E-09 -.224E-03 ----------------------------------------------------------------------------------------------- -.392E-10 -.123E-09 -.149E-09 -.291E-12 0.704E-12 0.398E-12 -.232E-13 0.178E-13 0.178E-14 -.133E-10 0.161E-10 -.795E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44509 0.00000 3.80746 -0.008293 0.000000 0.032273 5.53634 0.00000 5.46179 0.008293 0.000000 -0.032273 2.88470 0.00000 8.73712 -0.043207 0.000000 0.018991 16.09673 0.00000 0.53213 0.043207 0.000000 -0.018991 23.02358 4.91273 7.70460 0.027140 -0.012108 -0.013225 15.90992 4.91273 1.25581 -0.027140 -0.012108 0.013225 5.93388 3.07050 1.41023 -0.027140 0.012108 0.013225 13.04755 3.07050 7.85902 0.027140 0.012108 -0.013225 9.49072 0.00000 4.63462 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.50270 3.99162 4.71183 0.000000 0.000000 0.000000 14.47873 3.99162 4.55741 0.000000 0.000000 0.000000 19.72849 3.97287 2.09121 0.042845 0.020342 -0.020307 19.20502 3.97287 6.86920 -0.042845 0.020342 0.020307 9.22898 4.01036 7.02362 -0.042845 -0.020342 0.020307 9.75245 4.01036 2.24563 0.042845 -0.020342 -0.020307 21.37662 5.23790 4.62096 -0.029203 -0.080229 0.018486 17.55688 5.23790 4.33945 0.029203 -0.080229 -0.018486 7.58085 2.74533 4.49387 0.029203 0.080229 -0.018486 11.40058 2.74533 4.77538 -0.029203 0.080229 0.018486 17.06572 2.71966 9.17954 -0.014680 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2.65638 4.40056 -0.011269 -0.063794 -0.027153 12.88730 2.65638 4.86869 0.011269 -0.063794 0.027153 3.38499 2.65844 0.11082 0.057514 -0.006872 -0.047546 15.59644 2.65844 9.15842 -0.057514 -0.006872 0.047546 25.57247 5.32480 9.00401 -0.057514 0.006872 0.047546 13.36103 5.32480 -0.04359 0.057514 0.006872 -0.047546 0.86949 0.00000 1.95484 0.029854 0.000000 -0.063453 18.11194 0.00000 7.31441 -0.029854 0.000000 0.063453 10.05932 0.00000 6.57171 -0.061837 0.000000 0.048789 8.92211 0.00000 2.69753 0.061837 0.000000 -0.048789 3.60811 2.72910 6.09484 0.049069 -0.016958 0.015965 15.37332 2.72910 3.17441 -0.049069 -0.016958 -0.015965 25.34936 5.25413 3.01999 -0.049069 0.016958 -0.015965 13.58415 5.25413 5.94042 0.049069 0.016958 0.015965 20.49151 5.80676 1.45095 -0.042385 -0.095914 -0.047946 18.44199 5.80676 7.50947 0.042385 -0.095914 0.047946 8.46595 2.17647 7.66388 0.042385 0.095914 0.047946 10.51548 2.17647 1.60536 -0.042385 0.095914 -0.047946 19.74425 2.09994 6.09010 0.023463 0.005209 0.044530 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0.098147 0.037502 19.07088 1.53363 2.07555 -0.108316 0.098147 -0.037502 9.09484 6.44960 2.22997 -0.108316 -0.098147 -0.037502 9.88659 6.44960 7.03928 0.108316 -0.098147 0.037502 3.71932 1.98727 3.08716 -0.011660 0.030791 -0.025407 15.26211 1.98727 6.18208 0.011660 0.030791 0.025407 25.23815 5.99596 6.02767 0.011660 -0.030791 0.025407 13.69536 5.99596 2.93275 -0.011660 -0.030791 -0.025407 22.70966 3.16428 2.42045 -0.025007 -0.004240 -0.035374 16.22384 3.16428 6.53996 0.025007 -0.004240 0.035374 6.24781 4.81895 6.69437 0.025007 0.004240 0.035374 12.73362 4.81895 2.57487 -0.025007 0.004240 -0.035374 13.23852 0.00000 7.64126 -0.099092 0.000000 -0.001050 5.74291 0.00000 1.62798 0.099092 0.000000 0.001050 12.21993 0.00000 8.88645 0.025198 0.000000 -0.006847 6.76150 0.00000 0.38280 -0.025198 0.000000 0.006847 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0169040591 eV energy without entropy= -689.0169040591 energy(sigma->0) = -689.01690406 d Force = 0.1356761E-01[ 0.107E-01, 0.164E-01] d Energy = 0.1412162E-01-0.554E-03 d Force = 0.6253459E+01[ 0.627E+01, 0.624E+01] d Ewald = 0.5114260E+01 0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014122 1 .order -0.014120 -0.017224 -0.011015 (g-gl).g = 0.364E-01 g.g = 0.774E-01 gl.gl = 0.105E+00 g(Force) = 0.750E-01 g(Stress)= 0.236E-02 ortho = 0.575E-02 gamma = 0.34767 trial = 0.21699 opt step = 0.60195 (harmonic = 0.60195) maximal distance =0.02484179 next E = -689.026673 (d E = -0.02389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5572985E-02 (-0.4352091E+00) number of electron 559.9999994 magnetization augmentation part 35.1049030 magnetization free energy = -0.676661744985E+03 energy without entropy= -0.676661744985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7148649E-02 (-0.9972461E-02) number of electron 559.9999994 magnetization augmentation part 35.0966029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 1.1018 free energy = -0.676668893634E+03 energy without entropy= -0.676668893634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1066958E-02 (-0.4039505E-03) number of electron 559.9999994 magnetization augmentation part 35.0884423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 1.0347 1.9060 free energy = -0.676667826676E+03 energy without entropy= -0.676667826676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1698931E-03 (-0.1470431E-03) number of electron 559.9999994 magnetization augmentation part 35.0894102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.3936 1.0109 1.0109 free energy = -0.676667656783E+03 energy without entropy= -0.676667656783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6048 total energy-change (2. order) : 0.1195483E-04 (-0.2240560E-04) number of electron 559.9999994 magnetization augmentation part 35.0915231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.4821 1.1147 1.1147 0.8379 free energy = -0.676667644828E+03 energy without entropy= -0.676667644828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1648004E-05 (-0.4854240E-05) number of electron 559.9999994 magnetization augmentation part 35.0915231 magnetization free energy = -0.676667643180E+03 energy without entropy= -0.676667643180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5813 2 -35.5813 3 -35.2409 4 -35.2409 5 -35.0558 6 -35.0558 7 -35.0558 8 -35.0558 9 -39.0448 10 -39.2869 11 -39.0468 12 -39.0468 13 -39.0799 14 -39.0799 15 -39.0799 16 -39.0799 17 -95.1352 18 -95.1352 19 -95.1352 20 -95.1352 21 -94.8391 22 -94.8391 23 -94.8391 24 -94.8391 25 -93.8776 26 -93.8776 27 -93.4838 28 -93.4838 29 -93.2412 30 -93.2412 31 -93.2412 32 -93.2412 33 -74.4087 34 -74.4086 35 -74.4087 36 -74.4086 37 -74.6118 38 -74.6118 39 -74.6118 40 -74.6118 41 -74.6354 42 -74.6354 43 -74.6354 44 -74.6354 45 -74.8141 46 -74.8141 47 -74.8141 48 -74.8141 49 -74.5828 50 -74.5828 51 -74.5828 52 -74.5828 53 -74.4736 54 -74.4736 55 -74.4736 56 -74.4736 57 -74.7073 58 -74.7072 59 -74.7073 60 -74.7072 61 -74.1414 62 -74.1414 63 -74.1414 64 -74.1414 65 -75.2374 66 -75.2374 67 -74.7354 68 -74.7354 69 -75.1192 70 -75.1192 71 -75.1192 72 -75.1192 73 -74.7214 74 -74.7214 75 -74.7214 76 -74.7214 77 -75.2428 78 -75.2428 79 -75.2428 80 -75.2428 81 -75.1053 82 -75.1053 83 -75.1053 84 -75.1053 85 -74.9515 86 -74.9515 87 -38.7542 88 -38.7542 89 -39.1146 90 -39.1146 91 -37.8710 92 -37.8710 93 -38.8126 94 -38.8126 95 -38.2551 96 -38.2551 97 -38.2551 98 -38.2551 99 -38.6805 100 -38.6806 101 -38.6805 102 -38.6806 103 -38.1765 104 -38.1764 105 -38.1765 106 -38.1764 107 -38.2641 108 -38.2641 109 -38.2641 110 -38.2641 111 -38.8794 112 -38.8794 113 -38.8794 114 -38.8794 115 -38.7963 116 -38.7963 117 -38.7963 118 -38.7963 119 -38.5774 120 -38.5774 121 -38.5774 122 -38.5774 123 -38.4683 124 -38.4683 125 -38.4683 126 -38.4683 127 -38.4534 128 -38.4534 129 -38.6503 130 -38.6503 E-fermi : -0.2453 XC(G=0): -8.5471 alpha+bet : -7.7308 Fermi energy: -0.2452853453 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2970 2.00000 2 -28.2970 2.00000 3 -27.9709 2.00000 4 -27.9708 2.00000 5 -27.7840 2.00000 6 -27.7839 2.00000 7 -27.7774 2.00000 8 -27.7773 2.00000 9 -23.5593 2.00000 10 -23.5508 2.00000 11 -23.4972 2.00000 12 -23.4945 2.00000 13 -23.2224 2.00000 14 -23.2142 2.00000 15 -23.1562 2.00000 16 -23.1500 2.00000 17 -20.0758 2.00000 18 -20.0465 2.00000 19 -19.9409 2.00000 20 -19.9140 2.00000 21 -19.9033 2.00000 22 -19.8906 2.00000 23 -19.8357 2.00000 24 -19.8206 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0.143E+02 0.708E+01 0.000E+00 -.220E+01 0.115E-02 -.415E-07 -.403E-03 0.172E+02 -.188E-06 -.804E+02 -.179E+02 -.300E-13 0.887E+02 0.708E+00 0.000E+00 -.815E+01 -.352E-03 0.373E-07 -.613E-03 -.172E+02 0.188E-06 0.804E+02 0.179E+02 -.267E-12 -.887E+02 -.708E+00 0.000E+00 0.815E+01 0.352E-03 -.373E-07 0.613E-03 ----------------------------------------------------------------------------------------------- 0.585E-10 0.937E-10 0.919E-10 -.110E-12 -.338E-12 -.256E-12 -.117E-13 0.711E-14 0.213E-13 -.385E-11 -.107E-10 0.535E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45321 0.00000 3.80893 -0.012550 0.000000 0.031992 5.53675 0.00000 5.46236 0.012550 0.000000 -0.031992 2.88365 0.00000 8.73916 -0.042634 0.000000 0.018403 16.10631 0.00000 0.53213 0.042634 0.000000 -0.018403 23.03562 4.90942 7.70545 0.030101 -0.012137 -0.013710 15.91659 4.90942 1.25446 -0.030101 -0.012137 0.013710 5.93546 3.06976 1.41015 -0.030101 0.012137 0.013710 13.05450 3.06976 7.86114 0.030101 0.012137 -0.013710 9.49498 0.00000 4.63565 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.50442 3.98959 4.71349 0.000000 0.000000 0.000000 14.48554 3.98959 4.55780 0.000000 0.000000 0.000000 19.73944 3.97160 2.09046 0.037137 0.019929 -0.033767 19.21277 3.97160 6.86944 -0.037137 0.019929 0.033767 9.23164 4.00758 7.02514 -0.037137 -0.019929 0.033767 9.75832 4.00758 2.24616 0.037137 -0.019929 -0.033767 21.38633 5.23149 4.62188 0.046480 0.110778 0.002504 17.56588 5.23149 4.33803 -0.046480 0.110778 -0.002504 7.58475 2.74769 4.49372 -0.046480 -0.110778 -0.002504 11.40521 2.74769 4.77757 0.046480 -0.110778 0.002504 17.07471 2.72031 9.18317 -0.129438 -0.029726 0.011125 21.87750 2.72031 -0.22327 0.129438 -0.029726 -0.011125 11.89637 5.25886 -0.06757 0.129438 0.029726 -0.011125 7.09359 5.25886 9.33887 -0.129438 0.029726 0.011125 3.97320 0.00000 2.45392 -0.054527 0.000000 0.034228 15.01676 0.00000 6.81738 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6.53943 4.02194 0.098041 -0.079723 0.100828 18.02951 6.53943 4.93796 -0.098041 -0.079723 -0.100828 8.04839 1.43975 5.09365 -0.098041 0.079723 -0.100828 10.94157 1.43975 4.17764 0.098041 0.079723 0.100828 20.38441 1.41795 8.78853 0.011529 0.009651 -0.001454 18.56780 1.41795 0.17137 -0.011529 0.009651 0.001454 8.58668 6.56123 0.32706 -0.011529 -0.009651 0.001454 10.40328 6.56123 8.94423 0.011529 -0.009651 -0.001454 21.34189 2.91792 1.15600 -0.015526 0.077574 -0.036895 17.61031 2.91792 7.80390 0.015526 0.077574 0.036895 7.62919 5.06126 7.95960 0.015526 -0.077574 0.036895 11.36077 5.06126 1.31170 -0.015526 -0.077574 -0.036895 22.87503 5.32447 4.71527 -0.073507 0.019350 0.028509 16.07718 5.32447 4.24464 0.073507 0.019350 -0.028509 6.09606 2.65471 4.40033 0.073507 -0.019350 -0.028509 12.89390 2.65471 4.87096 -0.073507 -0.019350 0.028509 3.38804 2.65697 0.10925 -0.116482 0.004190 -0.043221 15.60192 2.65697 9.16205 0.116482 0.004190 0.043221 25.58305 5.32221 9.00635 0.116482 -0.004190 0.043221 13.36916 5.32221 -0.04645 -0.116482 -0.004190 -0.043221 0.86973 0.00000 1.94927 0.154987 0.000000 -0.133153 18.12023 0.00000 7.32202 -0.154987 0.000000 0.133153 10.06443 0.00000 6.57062 0.033704 0.000000 0.059751 8.92553 0.00000 2.70067 -0.033704 0.000000 -0.059751 3.60946 2.72341 6.09510 0.115771 0.128241 0.022694 15.38050 2.72341 3.17620 -0.115771 0.128241 -0.022694 25.36163 5.25577 3.02050 -0.115771 -0.128241 -0.022694 13.59058 5.25577 5.93940 0.115771 -0.128241 0.022694 20.50233 5.80368 1.45050 0.107378 -0.050647 -0.015009 18.44988 5.80368 7.50940 -0.107378 -0.050647 0.015009 8.46876 2.17550 7.66510 -0.107378 0.050647 0.015009 10.52120 2.17550 1.60620 0.107378 0.050647 -0.015009 19.75205 2.09878 6.09163 0.153240 -0.050726 -0.010688 19.20016 2.09878 2.86828 -0.153240 -0.050726 0.010688 9.21904 5.88039 3.02397 -0.153240 0.050726 0.010688 9.77092 5.88039 6.24732 0.153240 0.050726 -0.010688 3.61059 2.96654 3.18464 0.038424 -0.079281 -0.005333 15.37937 2.96654 6.08665 -0.038424 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1.98585 6.18569 0.018543 0.102296 0.017454 25.25059 5.99332 6.02999 0.018543 -0.102296 0.017454 13.70162 5.99332 2.92991 -0.018543 -0.102296 -0.017454 22.72074 3.16415 2.41874 -0.031490 0.000668 -0.041223 16.23147 3.16415 6.54117 0.031490 0.000668 0.041223 6.25034 4.81503 6.69686 0.031490 -0.000668 0.041223 12.73962 4.81503 2.57443 -0.031490 -0.000668 -0.041223 13.24400 0.00000 7.64614 0.006110 0.000000 -0.021611 5.74595 0.00000 1.62515 -0.006110 0.000000 0.021611 12.22803 0.00000 8.89132 0.029605 0.000000 0.018143 6.76193 0.00000 0.37998 -0.029605 0.000000 -0.018143 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0265256263 eV energy without entropy= -689.0265256263 energy(sigma->0) = -689.02652563 d Force = 0.9822368E-02[ 0.647E-03, 0.190E-01] d Energy = 0.9621567E-02 0.201E-03 d Force = 0.1116758E+02[ 0.112E+02, 0.111E+02] d Ewald = 0.9153739E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8909051E-02 (-0.1817750E+00) number of electron 559.9999994 magnetization augmentation part 35.0856858 magnetization free energy = -0.676676553880E+03 energy without entropy= -0.676676553880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2988020E-02 (-0.3945423E-02) number of electron 559.9999994 magnetization augmentation part 35.0909679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 1.0007 free energy = -0.676679541899E+03 energy without entropy= -0.676679541899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3473019E-03 (-0.1095831E-03) number of electron 559.9999994 magnetization augmentation part 35.0899382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 1.0736 1.8826 free energy = -0.676679194597E+03 energy without entropy= -0.676679194597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6057098E-04 (-0.6278154E-04) number of electron 559.9999994 magnetization augmentation part 35.0884824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.2778 0.9429 0.9429 free energy = -0.676679134026E+03 energy without entropy= -0.676679134026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1923952E-05 (-0.9440408E-05) number of electron 559.9999994 magnetization augmentation part 35.0884824 magnetization free energy = -0.676679135950E+03 energy without entropy= -0.676679135950E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5806 2 -35.5806 3 -35.2385 4 -35.2385 5 -35.0565 6 -35.0565 7 -35.0565 8 -35.0565 9 -39.0487 10 -39.2657 11 -39.0474 12 -39.0474 13 -39.0758 14 -39.0758 15 -39.0758 16 -39.0758 17 -95.1393 18 -95.1393 19 -95.1393 20 -95.1393 21 -94.8420 22 -94.8420 23 -94.8420 24 -94.8420 25 -93.8730 26 -93.8730 27 -93.4779 28 -93.4779 29 -93.2376 30 -93.2376 31 -93.2376 32 -93.2376 33 -74.4044 34 -74.4044 35 -74.4044 36 -74.4044 37 -74.6142 38 -74.6142 39 -74.6142 40 -74.6142 41 -74.6370 42 -74.6370 43 -74.6370 44 -74.6370 45 -74.8170 46 -74.8170 47 -74.8170 48 -74.8170 49 -74.5784 50 -74.5784 51 -74.5784 52 -74.5784 53 -74.4733 54 -74.4733 55 -74.4733 56 -74.4733 57 -74.7109 58 -74.7109 59 -74.7109 60 -74.7109 61 -74.1536 62 -74.1536 63 -74.1536 64 -74.1536 65 -75.2220 66 -75.2220 67 -74.7408 68 -74.7408 69 -75.1180 70 -75.1180 71 -75.1180 72 -75.1180 73 -74.7293 74 -74.7293 75 -74.7293 76 -74.7293 77 -75.2404 78 -75.2404 79 -75.2404 80 -75.2404 81 -75.1060 82 -75.1060 83 -75.1060 84 -75.1060 85 -74.9496 86 -74.9496 87 -38.7535 88 -38.7535 89 -39.0884 90 -39.0884 91 -37.8826 92 -37.8826 93 -38.8154 94 -38.8154 95 -38.2644 96 -38.2644 97 -38.2644 98 -38.2644 99 -38.6674 100 -38.6674 101 -38.6674 102 -38.6674 103 -38.1900 104 -38.1900 105 -38.1900 106 -38.1900 107 -38.2705 108 -38.2706 109 -38.2705 110 -38.2706 111 -38.8934 112 -38.8934 113 -38.8934 114 -38.8934 115 -38.7878 116 -38.7879 117 -38.7878 118 -38.7879 119 -38.5848 120 -38.5848 121 -38.5848 122 -38.5848 123 -38.4637 124 -38.4637 125 -38.4637 126 -38.4637 127 -38.4574 128 -38.4574 129 -38.6522 130 -38.6522 E-fermi : -0.2445 XC(G=0): -8.5477 alpha+bet : -7.7316 Fermi energy: -0.2445090532 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2962 2.00000 2 -28.2962 2.00000 3 -27.9683 2.00000 4 -27.9683 2.00000 5 -27.7845 2.00000 6 -27.7844 2.00000 7 -27.7780 2.00000 8 -27.7779 2.00000 9 -23.5542 2.00000 10 -23.5457 2.00000 11 -23.4923 2.00000 12 -23.4896 2.00000 13 -23.2141 2.00000 14 -23.2060 2.00000 15 -23.1482 2.00000 16 -23.1421 2.00000 17 -20.0686 2.00000 18 -20.0385 2.00000 19 -19.9434 2.00000 20 -19.9158 2.00000 21 -19.9040 2.00000 22 -19.8915 2.00000 23 -19.8317 2.00000 24 -19.8176 2.00000 25 -19.8160 2.00000 26 -19.7990 2.00000 27 -19.7791 2.00000 28 -19.7766 2.00000 29 -19.7439 2.00000 30 -19.7431 2.00000 31 -19.6693 2.00000 32 -19.6659 2.00000 33 -19.6110 2.00000 34 -19.5969 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0.148E-06 0.805E+02 0.179E+02 0.195E-12 -.887E+02 -.698E+00 0.000E+00 0.816E+01 0.692E-03 -.411E-07 -.344E-03 ----------------------------------------------------------------------------------------------- -.103E-09 0.780E-10 -.486E-10 -.497E-13 0.885E-12 0.242E-12 -.168E-13 0.000E+00 -.355E-14 0.216E-10 -.159E-10 -.195E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45453 0.00000 3.81044 -0.011077 -0.000000 0.030656 5.53584 0.00000 5.46253 0.011077 0.000000 -0.030656 2.88210 0.00000 8.74061 -0.040355 0.000000 0.017453 16.10827 0.00000 0.53237 0.040355 0.000000 -0.017453 23.03732 4.90678 7.70639 0.029175 -0.010327 -0.014172 15.91619 4.90678 1.25419 -0.029175 -0.010327 0.014172 5.93462 3.06908 1.41039 -0.029175 0.010327 0.014172 13.05575 3.06908 7.86259 0.029175 0.010327 -0.014172 9.49518 0.00000 4.63649 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.50440 3.98793 4.71459 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6.18035 8.03677 -0.000191 0.003393 -0.026213 5.46110 1.79551 8.19297 -0.000191 -0.003393 -0.026213 13.52926 1.79551 1.08001 0.000191 -0.003393 0.026213 20.44782 3.83113 8.48422 0.017695 -0.020605 0.015619 18.50569 3.83113 0.47636 -0.017695 -0.020605 -0.015619 8.52412 4.14473 0.63256 -0.017695 0.020605 -0.015619 10.46625 4.14473 8.64042 0.017695 0.020605 0.015619 20.99216 4.11060 3.74232 -0.013651 0.021152 -0.045098 17.96135 4.11060 5.21826 0.013651 0.021152 0.045098 7.97978 3.86526 5.37446 0.013651 -0.021152 0.045098 11.01058 3.86526 3.89852 -0.013651 -0.021152 -0.045098 20.80712 5.04671 5.96863 0.014699 -0.023620 -0.005675 18.14639 5.04671 2.99195 -0.014699 -0.023620 0.005675 8.16482 2.92915 3.14815 -0.014699 0.023620 0.005675 10.82555 2.92915 6.12483 0.014699 0.023620 -0.005675 20.92520 6.53615 4.02308 0.070543 -0.062488 0.088670 18.02831 6.53615 4.93751 -0.070543 -0.062488 -0.088670 8.04674 1.43972 5.09370 -0.070543 0.062488 -0.088670 10.94363 1.43972 4.17927 0.070543 0.062488 0.088670 20.38411 1.41770 8.78650 0.033928 0.054837 0.020920 18.56940 1.41770 0.17409 -0.033928 0.054837 -0.020920 8.58783 6.55816 0.33029 -0.033928 -0.054837 -0.020920 10.40254 6.55816 8.94269 0.033928 -0.054837 0.020920 21.34162 2.91763 1.15440 0.016510 0.061074 -0.081994 17.61189 2.91763 7.80618 -0.016510 0.061074 0.081994 7.63032 5.05823 7.96238 -0.016510 -0.061074 0.081994 11.36005 5.05823 1.31060 0.016510 -0.061074 -0.081994 22.87549 5.32264 4.71671 -0.061147 -0.006325 0.030405 16.07802 5.32264 4.24388 0.061147 -0.006325 -0.030405 6.09645 2.65323 4.40007 0.061147 0.006325 -0.030405 12.89391 2.65323 4.87291 -0.061147 0.006325 0.030405 3.38784 2.65584 0.10798 -0.097886 0.004248 -0.033723 15.60252 2.65584 9.16500 0.097886 0.004248 0.033723 25.58409 5.32002 9.00880 0.097886 -0.004248 0.033723 13.36941 5.32002 -0.04821 -0.097886 -0.004248 -0.033723 0.87120 0.00000 1.94471 0.095086 0.000000 -0.061277 18.11917 0.00000 7.32827 -0.095086 0.000000 0.061277 10.06536 0.00000 6.57080 0.006492 0.000000 0.049513 8.92500 0.00000 2.70218 -0.006492 -0.000000 -0.049513 3.61060 2.72098 6.09556 0.075219 0.119910 -0.015264 15.37977 2.72098 3.17742 -0.075219 0.119910 0.015264 25.36134 5.25489 3.02123 -0.075219 -0.119910 0.015264 13.59217 5.25489 5.93936 0.075219 -0.119910 -0.015264 20.50454 5.80070 1.45061 0.088806 -0.031964 -0.001643 18.44897 5.80070 7.50997 -0.088806 -0.031964 0.001643 8.46740 2.17516 7.66617 -0.088806 0.031964 0.001643 10.52297 2.17516 1.60681 0.088806 0.031964 -0.001643 19.75323 2.09737 6.09292 0.110582 -0.028151 0.020291 19.20028 2.09737 2.86766 -0.110582 -0.028151 -0.020291 9.21871 5.87849 3.02386 -0.110582 0.028151 -0.020291 9.77166 5.87849 6.24912 0.110582 0.028151 0.020291 3.61087 2.96571 3.18441 0.013283 -0.043847 -0.012803 15.37950 2.96571 6.08857 -0.013283 -0.043847 0.012803 25.36107 5.01015 5.93237 -0.013283 0.043847 0.012803 13.59244 5.01015 3.02821 0.013283 0.043847 -0.012803 12.28832 0.00000 7.91690 -0.160392 0.000000 -0.002622 6.70204 0.00000 1.35608 0.160392 0.000000 0.002622 1.85152 0.00000 1.83999 -0.023905 0.000000 0.109335 17.13884 0.00000 7.43299 0.023905 0.000000 -0.109335 0.75078 0.00000 2.91166 -0.182644 0.000000 -0.031878 18.23959 0.00000 6.36132 0.182644 0.000000 0.031878 10.97183 0.00000 6.99779 -0.048276 0.000000 -0.048572 8.01853 0.00000 2.27519 0.048276 0.000000 0.048572 9.45026 0.00000 7.32126 -0.077227 -0.000000 0.058927 9.54011 0.00000 1.95172 0.077227 0.000000 -0.058927 4.22729 2.41737 6.82993 0.005267 -0.031540 0.028492 14.76307 2.41737 2.44305 -0.005267 -0.031540 -0.028492 24.74464 5.55849 2.28685 -0.005267 0.031540 -0.028492 14.20887 5.55849 6.67373 0.005267 0.031540 0.028492 3.08389 1.92805 5.83192 -0.064576 -0.075105 -0.029820 15.90648 1.92805 3.44106 0.064576 -0.075105 0.029820 25.88805 6.04781 3.28486 0.064576 0.075105 0.029820 13.06546 6.04781 5.67572 -0.064576 0.075105 -0.029820 21.37634 5.72832 0.98862 -0.093266 0.041192 0.038052 17.57717 5.72832 7.97196 0.093266 0.041192 -0.038052 7.59560 2.24754 8.12816 0.093266 -0.041192 -0.038052 11.39477 2.24754 1.14482 -0.093266 -0.041192 0.038052 20.73714 6.21283 2.32667 -0.105160 -0.011371 -0.187263 18.21637 6.21283 6.63392 0.105160 -0.011371 0.187263 8.23480 1.76303 6.79011 0.105160 0.011371 0.187263 10.75557 1.76303 2.48286 -0.105160 0.011371 -0.187263 20.49512 1.89100 5.48694 -0.111956 0.063453 0.055708 18.45839 1.89100 3.47364 0.111956 0.063453 -0.055708 8.47682 6.08486 3.62984 0.111956 -0.063453 -0.055708 10.51355 6.08486 5.64314 -0.111956 -0.063453 0.055708 19.89868 1.54232 6.89325 0.100300 0.110607 0.002499 19.05483 1.54232 2.06733 -0.100300 0.110607 -0.002499 9.07326 6.43355 2.22353 -0.100300 -0.110607 -0.002499 9.91711 6.43355 7.04945 0.100300 -0.110607 0.002499 3.72014 1.98578 3.08460 -0.013765 0.070576 -0.017804 15.27023 1.98578 6.18837 0.013765 0.070576 0.017804 25.25180 5.99009 6.03218 0.013765 -0.070576 0.017804 13.70171 5.99009 2.92841 -0.013765 -0.070576 -0.017804 22.72123 3.16371 2.41790 -0.013049 -0.001899 -0.030712 16.23228 3.16371 6.54269 0.013049 -0.001899 0.030712 6.25071 4.81216 6.69888 0.013049 0.001899 0.030712 12.73966 4.81216 2.57409 -0.013049 0.001899 -0.030712 13.24410 0.00000 7.64915 0.022544 0.000000 -0.025968 5.74626 0.00000 1.62383 -0.022544 0.000000 0.025968 12.23019 0.00000 8.89468 0.025597 -0.000000 0.039899 6.76018 0.00000 0.37830 -0.025597 0.000000 -0.039899 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0416962017 eV energy without entropy= -689.0416962017 energy(sigma->0) = -689.04169620 d Force = 0.1479629E-01[ 0.128E-01, 0.168E-01] d Energy = 0.1517058E-01-0.374E-03 d Force = 0.2678737E+01[ 0.270E+01, 0.266E+01] d Ewald = 0.3820689E+01-0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015171 1 .order -0.015196 -0.017290 -0.013103 (g-gl).g = 0.880E-01 g.g = 0.876E-01 gl.gl = 0.774E-01 g(Force) = 0.822E-01 g(Stress)= 0.541E-02 ortho =-0.107E-02 gamma = 1.13668 trial = 0.20016 opt step = 0.80062 (harmonic = 0.82653) maximal distance =0.04134815 next E = -689.062224 (d E = -0.03570) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1397022E-01 (-0.1633286E+01) number of electron 559.9999996 magnetization augmentation part 35.0697424 magnetization free energy = -0.676665163809E+03 energy without entropy= -0.676665163809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2715584E-01 (-0.3581294E-01) number of electron 559.9999996 magnetization augmentation part 35.0865000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 0.9891 free energy = -0.676692319650E+03 energy without entropy= -0.676692319650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3096275E-02 (-0.9520039E-03) number of electron 559.9999996 magnetization augmentation part 35.0821072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 1.0649 1.9221 free energy = -0.676689223374E+03 energy without entropy= -0.676689223374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5498753E-03 (-0.5893430E-03) number of electron 559.9999996 magnetization augmentation part 35.0771871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.2926 0.9401 0.9401 free energy = -0.676688673499E+03 energy without entropy= -0.676688673499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.2824527E-06 (-0.8894273E-04) number of electron 559.9999996 magnetization augmentation part 35.0786003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.4965 1.0631 1.0631 0.8817 free energy = -0.676688673782E+03 energy without entropy= -0.676688673782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2296023E-05 (-0.2947154E-04) number of electron 559.9999996 magnetization augmentation part 35.0790108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 2.5873 1.1301 1.1301 0.8919 0.8919 free energy = -0.676688676078E+03 energy without entropy= -0.676688676078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.8393909E-05 (-0.2549914E-05) number of electron 559.9999996 magnetization augmentation part 35.0790108 magnetization free energy = -0.676688667684E+03 energy without entropy= -0.676688667684E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5788 2 -35.5788 3 -35.2311 4 -35.2311 5 -35.0578 6 -35.0578 7 -35.0578 8 -35.0578 9 -39.0632 10 -39.2007 11 -39.0497 12 -39.0497 13 -39.0611 14 -39.0611 15 -39.0611 16 -39.0611 17 -95.1494 18 -95.1494 19 -95.1494 20 -95.1494 21 -94.8482 22 -94.8482 23 -94.8482 24 -94.8482 25 -93.8599 26 -93.8599 27 -93.4599 28 -93.4599 29 -93.2269 30 -93.2269 31 -93.2269 32 -93.2269 33 -74.3938 34 -74.3938 35 -74.3938 36 -74.3938 37 -74.6226 38 -74.6226 39 -74.6226 40 -74.6226 41 -74.6452 42 -74.6452 43 -74.6452 44 -74.6452 45 -74.8184 46 -74.8184 47 -74.8184 48 -74.8184 49 -74.5654 50 -74.5654 51 -74.5654 52 -74.5654 53 -74.4717 54 -74.4716 55 -74.4717 56 -74.4716 57 -74.7203 58 -74.7203 59 -74.7203 60 -74.7203 61 -74.1894 62 -74.1894 63 -74.1894 64 -74.1894 65 -75.1790 66 -75.1790 67 -74.7597 68 -74.7597 69 -75.1128 70 -75.1128 71 -75.1128 72 -75.1128 73 -74.7513 74 -74.7513 75 -74.7513 76 -74.7513 77 -75.2282 78 -75.2282 79 -75.2282 80 -75.2282 81 -75.1075 82 -75.1075 83 -75.1075 84 -75.1075 85 -74.9419 86 -74.9419 87 -38.7520 88 -38.7520 89 -39.0053 90 -39.0053 91 -37.9213 92 -37.9213 93 -38.8268 94 -38.8268 95 -38.2936 96 -38.2936 97 -38.2936 98 -38.2936 99 -38.6269 100 -38.6269 101 -38.6269 102 -38.6269 103 -38.2308 104 -38.2307 105 -38.2308 106 -38.2307 107 -38.2897 108 -38.2897 109 -38.2897 110 -38.2897 111 -38.9293 112 -38.9293 113 -38.9293 114 -38.9293 115 -38.7489 116 -38.7489 117 -38.7489 118 -38.7489 119 -38.6072 120 -38.6072 121 -38.6072 122 -38.6072 123 -38.4497 124 -38.4496 125 -38.4497 126 -38.4496 127 -38.4698 128 -38.4698 129 -38.6597 130 -38.6597 E-fermi : -0.2413 XC(G=0): -8.5494 alpha+bet : -7.7338 Fermi energy: -0.2413179919 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2945 2.00000 2 -28.2944 2.00000 3 -27.9613 2.00000 4 -27.9613 2.00000 5 -27.7860 2.00000 6 -27.7859 2.00000 7 -27.7794 2.00000 8 -27.7793 2.00000 9 -23.5382 2.00000 10 -23.5295 2.00000 11 -23.4769 2.00000 12 -23.4741 2.00000 13 -23.1891 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6.90356 0.099729 0.098039 -0.017731 19.02604 1.55384 2.05907 -0.099729 0.098039 0.017731 9.04314 6.41209 2.21677 -0.099729 -0.098039 0.017731 9.94846 6.41209 7.06126 0.099729 -0.098039 -0.017731 3.71906 1.98554 3.08160 0.000360 -0.025288 -0.019307 15.27254 1.98554 6.19643 -0.000360 -0.025288 0.019307 25.25544 5.98039 6.03873 -0.000360 0.025288 0.019307 13.70196 5.98039 2.92390 0.000360 0.025288 -0.019307 22.72268 3.16239 2.41538 0.041274 -0.009393 0.000098 16.23473 3.16239 6.54725 -0.041274 -0.009393 -0.000098 6.25182 4.80353 6.70495 -0.041274 0.009393 -0.000098 12.73977 4.80353 2.57308 0.041274 0.009393 0.000098 13.24440 0.00000 7.65818 0.074450 0.000000 -0.039630 5.74720 0.00000 1.61986 -0.074450 0.000000 0.039630 12.23667 0.00000 8.90475 0.014125 0.000000 0.107428 6.75492 0.00000 0.37329 -0.014125 0.000000 -0.107428 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0619899529 eV energy without entropy= -689.0619899529 energy(sigma->0) = -689.06198995 d Force = 0.1990589E-01[ 0.153E-02, 0.383E-01] d Energy = 0.2029375E-01-0.388E-03 d Force = 0.8319966E+01[ 0.854E+01, 0.810E+01] d Ewald = 0.1178475E+02-0.346E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6903112E-02 (-0.2593291E+00) number of electron 559.9999995 magnetization augmentation part 35.0710814 magnetization free energy = -0.676695579189E+03 energy without entropy= -0.676695579189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3695109E-02 (-0.5586323E-02) number of electron 559.9999995 magnetization augmentation part 35.0889103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 1.1850 free energy = -0.676699274298E+03 energy without entropy= -0.676699274298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5267896E-03 (-0.1976756E-03) number of electron 559.9999995 magnetization augmentation part 35.0963531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 1.0218 1.9826 free energy = -0.676698747508E+03 energy without entropy= -0.676698747508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5001338E-04 (-0.6737966E-04) number of electron 559.9999995 magnetization augmentation part 35.0933230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 2.3895 1.0449 1.0449 free energy = -0.676698697495E+03 energy without entropy= -0.676698697495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.9939031E-05 (-0.1214486E-04) number of electron 559.9999995 magnetization augmentation part 35.0917573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.3953 1.1661 1.1661 0.8860 free energy = -0.676698707434E+03 energy without entropy= -0.676698707434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.2709690E-05 (-0.2067287E-05) number of electron 559.9999995 magnetization augmentation part 35.0917573 magnetization free energy = -0.676698710144E+03 energy without entropy= -0.676698710144E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5721 2 -35.5721 3 -35.2239 4 -35.2239 5 -35.0497 6 -35.0497 7 -35.0497 8 -35.0497 9 -39.0584 10 -39.1943 11 -39.0343 12 -39.0343 13 -39.0612 14 -39.0612 15 -39.0612 16 -39.0612 17 -95.1410 18 -95.1410 19 -95.1410 20 -95.1410 21 -94.8425 22 -94.8425 23 -94.8425 24 -94.8425 25 -93.8588 26 -93.8588 27 -93.4526 28 -93.4526 29 -93.2234 30 -93.2234 31 -93.2234 32 -93.2234 33 -74.3923 34 -74.3923 35 -74.3923 36 -74.3923 37 -74.6247 38 -74.6247 39 -74.6247 40 -74.6247 41 -74.6438 42 -74.6438 43 -74.6438 44 -74.6438 45 -74.8085 46 -74.8085 47 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4.79934 2.57249 0.023056 0.000150 -0.010178 13.24404 0.00000 7.66000 0.004130 0.000000 -0.030221 5.74623 0.00000 1.61845 -0.004130 0.000000 0.030221 12.23839 0.00000 8.90813 0.003268 0.000000 0.070805 6.75189 0.00000 0.37031 -0.003268 0.000000 -0.070805 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0827065863 eV energy without entropy= -689.0827065863 energy(sigma->0) = -689.08270659 d Force = 0.1989487E-01[ 0.165E-01, 0.233E-01] d Energy = 0.2071663E-01-0.822E-03 d Force =-0.9658060E+01[-0.962E+01,-0.970E+01] d Ewald =-0.4449469E+01-0.521E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020717 1 .order -0.020736 -0.024522 -0.016950 (g-gl).g = 0.102E+00 g.g = 0.115E+00 gl.gl = 0.876E-01 g(Force) = 0.108E+00 g(Stress)= 0.657E-02 ortho = 0.187E-02 gamma = 1.16624 trial = 0.20951 opt step = 0.67846 (harmonic = 0.67846) maximal distance =0.04412797 next E = -689.101695 (d E = -0.03971) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1989644E-01 (-0.1297734E+01) number of electron 559.9999997 magnetization augmentation part 35.0732394 magnetization free energy = -0.676678810991E+03 energy without entropy= -0.676678810991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1829098E-01 (-0.2799912E-01) number of electron 559.9999997 magnetization augmentation part 35.1134060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 1.1914 free energy = -0.676697101970E+03 energy without entropy= -0.676697101970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2642588E-02 (-0.9891810E-03) number of electron 559.9999997 magnetization augmentation part 35.1293114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 1.0192 1.9862 free energy = -0.676694459382E+03 energy without entropy= -0.676694459382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2557999E-03 (-0.3356167E-03) number of electron 559.9999997 magnetization augmentation part 35.1222346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 2.3770 1.0475 1.0475 free energy = -0.676694203582E+03 energy without entropy= -0.676694203582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3381562E-04 (-0.6231796E-04) number of electron 559.9999997 magnetization augmentation part 35.1188404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 2.3784 1.1657 1.1657 0.8862 free energy = -0.676694237398E+03 energy without entropy= -0.676694237398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4315887E-05 (-0.1066353E-04) number of electron 559.9999997 magnetization augmentation part 35.1185250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 2.2457 1.3299 1.3299 0.9326 0.9326 free energy = -0.676694241714E+03 energy without entropy= -0.676694241714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1650442E-05 (-0.1534104E-05) number of electron 559.9999997 magnetization augmentation part 35.1185250 magnetization free energy = -0.676694240063E+03 energy without entropy= -0.676694240063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5551 2 -35.5551 3 -35.2087 4 -35.2087 5 -35.0287 6 -35.0287 7 -35.0287 8 -35.0287 9 -39.0444 10 -39.1859 11 -38.9974 12 -38.9974 13 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2.00000 272 -0.7976 2.00000 273 -0.7816 2.00000 274 -0.7724 2.00000 275 -0.7127 2.00000 276 -0.6867 2.00000 277 -0.6524 2.00000 278 -0.6378 2.00000 279 -0.4806 2.00000 280 -0.4672 2.00000 281 4.5127 0.00000 282 5.6884 0.00000 283 5.8245 0.00000 284 6.1887 0.00000 285 6.2774 0.00000 286 6.4024 0.00000 287 6.5302 0.00000 288 6.5331 0.00000 289 6.6721 0.00000 290 6.7458 0.00000 291 6.8699 0.00000 292 6.9449 0.00000 293 7.0014 0.00000 294 7.0321 0.00000 295 7.1429 0.00000 296 7.1515 0.00000 297 7.1700 0.00000 298 7.2562 0.00000 299 7.3208 0.00000 300 7.4339 0.00000 301 7.5178 0.00000 302 7.5230 0.00000 303 7.5603 0.00000 304 7.6350 0.00000 305 7.6492 0.00000 306 7.6553 0.00000 307 7.6683 0.00000 308 7.7038 0.00000 309 7.7178 0.00000 310 7.7958 0.00000 311 7.7965 0.00000 312 7.8608 0.00000 313 7.8830 0.00000 314 7.9527 0.00000 315 7.9682 0.00000 316 7.9956 0.00000 317 8.0270 0.00000 318 8.0390 0.00000 319 8.0562 0.00000 320 8.0612 0.00000 321 8.0956 0.00000 322 8.1381 0.00000 323 8.1745 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entropy= -689.1018533153 energy(sigma->0) = -689.10185332 d Force = 0.2012226E-01[ 0.336E-02, 0.369E-01] d Energy = 0.1914673E-01 0.976E-03 d Force =-0.2129877E+02[-0.211E+02,-0.215E+02] d Ewald =-0.9616685E+01-0.117E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7091329E-02 (-0.5647299E+00) number of electron 559.9999995 magnetization augmentation part 35.1037351 magnetization free energy = -0.676701333043E+03 energy without entropy= -0.676701333043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9542205E-02 (-0.1208695E-01) number of electron 559.9999995 magnetization augmentation part 35.1167214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0750 1.0750 free energy = -0.676710875248E+03 energy without entropy= -0.676710875248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.9416637E-03 (-0.2906197E-03) number of electron 559.9999995 magnetization augmentation part 35.1223572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 1.0159 1.9892 free energy = -0.676709933584E+03 energy without entropy= -0.676709933584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6920150E-04 (-0.1846963E-03) number of electron 559.9999995 magnetization augmentation part 35.1207674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 2.2853 1.0537 1.0537 free energy = -0.676709864383E+03 energy without entropy= -0.676709864383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.9770381E-05 (-0.3108862E-04) number of electron 559.9999995 magnetization augmentation part 35.1196123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.3840 1.1463 1.1463 0.8130 free energy = -0.676709874153E+03 energy without entropy= -0.676709874153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5095149E-05 (-0.4656278E-05) number of electron 559.9999995 magnetization augmentation part 35.1196123 magnetization free energy = -0.676709879248E+03 energy without entropy= -0.676709879248E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45964 0.00000 3.82423 -0.003576 -0.000000 0.026240 5.52676 0.00000 5.45807 0.003576 -0.000000 -0.026240 2.86741 0.00000 8.74585 -0.011266 -0.000000 0.012939 16.11899 0.00000 0.53645 0.011266 -0.000000 -0.012939 23.04378 4.88121 7.71089 0.025231 -0.005549 -0.014470 15.90340 4.88121 1.25500 -0.025231 -0.005549 0.014470 5.92301 3.06198 1.41321 -0.025231 0.005549 0.014470 13.06339 3.06198 7.86910 0.025231 0.005549 -0.014470 9.49320 0.00000 4.64115 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.50300 3.97160 4.72026 0.000000 -0.000000 0.000000 14.48339 3.97160 4.56205 0.000000 -0.000000 0.000000 19.74717 3.95868 2.08673 -0.023864 -0.030433 -0.032806 19.20001 3.95868 6.87915 0.023864 -0.030433 0.032806 9.21962 3.98452 7.03736 0.023864 0.030433 0.032806 9.76678 3.98452 2.24494 -0.023864 0.030433 -0.032806 21.38462 5.20001 4.63169 0.051640 0.102648 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-0.073946 6.74149 0.00000 0.36019 0.031645 -0.000000 0.073946 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1264678580 eV energy without entropy= -689.1264678580 energy(sigma->0) = -689.12646786 d Force = 0.2570889E-01[ 0.200E-01, 0.314E-01] d Energy = 0.2461454E-01 0.109E-02 d Force =-0.8097071E+01[-0.802E+01,-0.818E+01] d Ewald =-0.4136482E+01-0.396E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024615 1 .order -0.024518 -0.030475 -0.018562 (g-gl).g = 0.107E+00 g.g = 0.992E-01 gl.gl = 0.115E+00 g(Force) = 0.968E-01 g(Stress)= 0.236E-02 ortho = 0.138E-02 gamma = 0.93113 trial = 0.30330 opt step = 0.72668 (harmonic = 0.77589) maximal distance =0.04814900 next E = -689.139685 (d E = -0.03783) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1549448E-01 (-0.1101277E+01) number of electron 559.9999991 magnetization augmentation part 35.0979878 magnetization free energy = -0.676694379672E+03 energy without entropy= -0.676694379672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1862992E-01 (-0.2374713E-01) number of electron 559.9999991 magnetization augmentation part 35.1161745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 1.0787 free energy = -0.676713009590E+03 energy without entropy= -0.676713009590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1852607E-02 (-0.5755755E-03) number of electron 559.9999991 magnetization augmentation part 35.1236299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 1.0149 1.9890 free energy = -0.676711156983E+03 energy without entropy= -0.676711156983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1487157E-03 (-0.3613245E-03) number of electron 559.9999991 magnetization augmentation part 35.1211831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.2824 1.0516 1.0516 free energy = -0.676711008267E+03 energy without entropy= -0.676711008267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.1544874E-04 (-0.6141486E-04) number of electron 559.9999991 magnetization augmentation part 35.1195511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.3785 1.1445 1.1445 0.8152 free energy = -0.676711023716E+03 energy without entropy= -0.676711023716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7533024E-05 (-0.9217633E-05) number of electron 559.9999991 magnetization augmentation part 35.1195511 magnetization free energy = -0.676711031249E+03 energy without entropy= -0.676711031249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2935416 Edisp (eV): -12.42884 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1137.15459 1137.15459 1137.15459 Ewald -5300.17703 -8223.26838 -7115.99626 -0.00000 0.00000 430.74357 Hartree 5941.84315 4012.65058 4400.38650 -0.00002 0.00001 317.57096 E(xc) -2509.32185 -2514.03002 -2509.75315 0.00008 0.00000 1.13202 Local -8911.34038 -4277.25789 -5537.35585 0.00065 -0.00001 -734.86832 n-local -684.25213 -694.75792 -683.28069 0.00294 -0.00136 -2.58017 augment 157.74257 171.23394 155.28429 -0.00021 -0.00003 0.03145 Kinetic 10184.63475 10406.59587 10167.63436 0.06727 0.00025 -12.23291 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.13122 -15.14166 -13.94591 -0.00000 0.00000 0.40660 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1398732145 eV energy without entropy= -689.1398732145 energy(sigma->0) = -689.13987321 d Force = 0.1574629E-01[ 0.354E-02, 0.280E-01] d Energy = 0.1340536E-01 0.234E-02 d Force =-0.1103460E+02[-0.109E+02,-0.112E+02] d Ewald =-0.5490008E+01-0.554E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1099468E-01 (-0.7113795E+00) number of electron 559.9999989 magnetization augmentation part 35.1147911 magnetization free energy = -0.676722018395E+03 energy without entropy= -0.676722018395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1328720E-01 (-0.1554840E-01) number of electron 559.9999989 magnetization augmentation part 35.1151796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 0.9801 free energy = -0.676735305591E+03 energy without entropy= -0.676735305591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8890081E-03 (-0.3762542E-03) number of electron 559.9999989 magnetization augmentation part 35.1108950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 1.0344 1.8577 free energy = -0.676734416583E+03 energy without entropy= -0.676734416583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3460293E-04 (-0.2468750E-03) number of electron 559.9999989 magnetization augmentation part 35.1095644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 2.3175 1.0082 1.0082 free energy = -0.676734381980E+03 energy without entropy= -0.676734381980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3235393E-05 (-0.4415620E-04) number of electron 559.9999989 magnetization augmentation part 35.1107087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.5030 1.0943 1.0943 0.8234 free energy = -0.676734378744E+03 energy without entropy= -0.676734378744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) 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----------------------------------------------------------------------------------------------- -.116E-09 -.152E-09 -.695E-10 -.320E-13 0.438E-12 0.327E-12 0.444E-14 0.711E-14 -.142E-13 -.600E-11 0.465E-11 0.887E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46450 0.00000 3.83453 0.004955 0.000000 0.020034 5.52441 0.00000 5.45562 -0.004955 0.000000 -0.020034 2.86134 0.00000 8.74999 0.001204 0.000000 0.013579 16.12757 0.00000 0.54016 -0.001204 0.000000 -0.013579 23.05308 4.87178 7.71619 0.018130 -0.003199 -0.013037 15.89854 4.87178 1.25870 -0.018130 -0.003199 0.013037 5.91718 3.06079 1.41633 -0.018130 0.003199 0.013037 13.07172 3.06079 7.87382 0.018130 0.003199 -0.013037 9.49445 0.00000 4.64508 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.50377 3.96629 4.72389 -0.000000 0.000000 0.000000 14.48513 3.96629 4.56626 -0.000000 0.000000 0.000000 19.75228 3.95396 2.08602 0.000989 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0.010327 -0.025301 -0.013261 13.23823 0.00000 7.67841 -0.031872 0.000000 -0.049882 5.75068 0.00000 1.61175 0.031872 0.000000 0.049882 12.25401 0.00000 8.93607 -0.049300 0.000000 -0.040610 6.73489 0.00000 0.35408 0.049300 0.000000 0.040610 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1655591742 eV energy without entropy= -689.1655591742 energy(sigma->0) = -689.16555917 d Force = 0.2638157E-01[ 0.174E-01, 0.354E-01] d Energy = 0.2568596E-01 0.696E-03 d Force = 0.4616929E+01[ 0.469E+01, 0.454E+01] d Ewald = 0.4613724E+01 0.320E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025686 1 .order -0.025598 -0.034584 -0.016612 (g-gl).g = 0.108E+00 g.g = 0.114E+00 gl.gl = 0.992E-01 g(Force) = 0.108E+00 g(Stress)= 0.551E-02 ortho = 0.934E-03 gamma = 1.08465 trial = 0.30126 opt step = 0.56522 (harmonic = 0.57972) maximal distance =0.04180432 next E = -689.172896 (d E = -0.03302) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3727246E-02 (-0.5458423E+00) number of electron 559.9999987 magnetization augmentation part 35.1064379 magnetization free energy = -0.676730651499E+03 energy without entropy= -0.676730651499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1022886E-01 (-0.1192314E-01) number of electron 559.9999987 magnetization augmentation part 35.1069321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 0.9874 free energy = -0.676740880356E+03 energy without entropy= -0.676740880356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6849411E-03 (-0.2843335E-03) number of electron 559.9999987 magnetization augmentation part 35.1034029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 1.0313 1.8607 free energy = -0.676740195415E+03 energy without entropy= -0.676740195415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3311785E-04 (-0.1863849E-03) number of electron 559.9999987 magnetization augmentation part 35.1022810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.3122 1.0091 1.0091 free energy = -0.676740162297E+03 energy without entropy= -0.676740162297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4318877E-05 (-0.3340045E-04) number of electron 559.9999987 magnetization augmentation part 35.1033636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 2.4978 1.0982 1.0982 0.8201 free energy = -0.676740157978E+03 energy without entropy= -0.676740157978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2709945E-05 (-0.6912493E-05) number of electron 559.9999987 magnetization augmentation part 35.1033636 magnetization free energy = -0.676740160688E+03 energy without entropy= -0.676740160688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5577 2 -35.5577 3 -35.1921 4 -35.1921 5 -35.0322 6 -35.0322 7 -35.0322 8 -35.0322 9 -39.0016 10 -39.0771 11 -38.9672 12 -38.9672 13 -39.0407 14 -39.0408 15 -39.0407 16 -39.0408 17 -95.1164 18 -95.1164 19 -95.1164 20 -95.1164 21 -94.8393 22 -94.8393 23 -94.8393 24 -94.8393 25 -93.8552 26 -93.8552 27 -93.3851 28 -93.3851 29 -93.2098 30 -93.2098 31 -93.2098 32 -93.2098 33 -74.4142 34 -74.4141 35 -74.4142 36 -74.4141 37 -74.5897 38 -74.5897 39 -74.5897 40 -74.5897 41 -74.6101 42 -74.6101 43 -74.6101 44 -74.6101 45 -74.8052 46 -74.8052 47 -74.8052 48 -74.8052 49 -74.5920 50 -74.5920 51 -74.5920 52 -74.5920 53 -74.4824 54 -74.4824 55 -74.4824 56 -74.4824 57 -74.6903 58 -74.6903 59 -74.6903 60 -74.6903 61 -74.1458 62 -74.1458 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46799 0.00000 3.83882 0.010102 -0.000000 0.016197 5.52424 0.00000 5.45461 -0.010102 -0.000000 -0.016197 2.85940 0.00000 8.75174 0.008833 -0.000000 0.015946 16.13283 0.00000 0.54168 -0.008833 -0.000000 -0.015946 23.05960 4.86901 7.71841 0.017940 -0.001902 -0.009888 15.89846 4.86901 1.26042 -0.017940 -0.001902 0.009888 5.91555 3.06091 1.41772 -0.017940 0.001902 0.009888 13.07668 3.06091 7.87571 0.017940 0.001902 -0.009888 9.49612 0.00000 4.64671 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.50466 3.96496 4.72536 -0.000000 -0.000000 0.000000 14.48757 3.96496 4.56806 -0.000000 -0.000000 0.000000 19.75647 3.95261 2.08590 0.017481 -0.018544 0.047049 19.20159 3.95261 6.89293 -0.017481 -0.018544 -0.047049 9.21867 3.97731 7.05023 -0.017481 0.018544 -0.047049 9.77356 3.97731 2.24320 0.017481 0.018544 0.047049 21.39401 5.19431 4.64229 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4.08960 8.65026 0.007919 -0.037700 -0.057505 20.99965 4.08156 3.75214 -0.018624 0.014600 -0.052280 17.95841 4.08156 5.22669 0.018624 0.014600 0.052280 7.97549 3.84836 5.38399 0.018624 -0.014600 0.052280 11.01674 3.84836 3.90944 -0.018624 -0.014600 -0.052280 20.80847 5.00615 5.98236 -0.036492 0.004574 0.039011 18.14960 5.00615 2.99647 0.036492 0.004574 -0.039011 8.16668 2.92377 3.15377 0.036492 -0.004574 -0.039011 10.82555 2.92377 6.13965 -0.036492 -0.004574 0.039011 20.94089 6.50391 4.04513 0.057222 -0.043103 -0.003732 18.01717 6.50391 4.93370 -0.057222 -0.043103 0.003732 8.03425 1.42601 5.09100 -0.057222 0.043103 0.003732 10.95798 1.42601 4.20242 0.057222 0.043103 -0.003732 20.38021 1.42720 8.76456 -0.006118 0.049118 -0.005276 18.57785 1.42720 0.21427 0.006118 0.049118 0.005276 8.59493 6.50272 0.37157 0.006118 -0.049118 0.005276 10.39730 6.50272 8.92186 -0.006118 -0.049118 -0.005276 21.33817 2.91476 1.12391 -0.019206 0.005625 0.080277 17.61990 2.91476 7.85492 0.019206 0.005625 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-0.051447 -0.000000 0.065880 6.73351 0.00000 0.35298 0.051447 -0.000000 -0.065880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1732266802 eV energy without entropy= -689.1732266802 energy(sigma->0) = -689.17322668 d Force = 0.8298844E-02[ 0.135E-02, 0.153E-01] d Energy = 0.7667506E-02 0.631E-03 d Force = 0.4165273E+01[ 0.422E+01, 0.411E+01] d Ewald = 0.4168283E+01-0.301E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1307460E-01 (-0.2988451E+00) number of electron 559.9999984 magnetization augmentation part 35.1236802 magnetization free energy = -0.676753232575E+03 energy without entropy= -0.676753232575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5206915E-02 (-0.6774140E-02) number of electron 559.9999984 magnetization augmentation part 35.1155467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 1.0510 free energy = -0.676758439490E+03 energy without entropy= -0.676758439490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5189355E-03 (-0.1959575E-03) number of electron 559.9999984 magnetization augmentation part 35.1094606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 1.0663 1.8805 free energy = -0.676757920554E+03 energy without entropy= -0.676757920554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7327061E-04 (-0.8657250E-04) number of electron 559.9999984 magnetization augmentation part 35.1107831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.3821 1.0080 1.0080 free energy = -0.676757847284E+03 energy without entropy= -0.676757847284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1011983E-04 (-0.1446624E-04) number of electron 559.9999984 magnetization augmentation part 35.1112403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 2.4742 1.1111 1.1111 0.8723 free energy = -0.676757857403E+03 energy without entropy= -0.676757857403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.2062807E-05 (-0.2113259E-05) number of electron 559.9999984 magnetization augmentation part 35.1112403 magnetization free energy = -0.676757855341E+03 energy without entropy= -0.676757855341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5583 2 -35.5583 3 -35.1970 4 -35.1970 5 -35.0355 6 -35.0355 7 -35.0355 8 -35.0355 9 -39.0103 10 -39.0783 11 -38.9769 12 -38.9769 13 -39.0404 14 -39.0404 15 -39.0404 16 -39.0404 17 -95.1198 18 -95.1198 19 -95.1198 20 -95.1198 21 -94.8446 22 -94.8446 23 -94.8446 24 -94.8446 25 -93.8581 26 -93.8581 27 -93.3843 28 -93.3843 29 -93.2055 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0.070650 -0.015521 10.95847 1.42515 4.20326 0.067346 0.070650 0.015521 20.37868 1.42896 8.76300 0.019625 0.061792 0.010034 18.57833 1.42896 0.21600 -0.019625 0.061792 -0.010034 8.59556 6.50159 0.37384 -0.019625 -0.061792 -0.010034 10.39591 6.50159 8.92084 0.019625 -0.061792 0.010034 21.33720 2.91596 1.12252 0.033848 -0.009677 -0.017944 17.61981 2.91596 7.85647 -0.033848 -0.009677 0.017944 7.63704 5.01459 8.01432 -0.033848 0.009677 0.017944 11.35443 5.01459 1.28037 0.033848 0.009677 -0.017944 22.88076 5.27982 4.75079 -0.064165 0.063542 -0.015471 16.07626 5.27982 4.22820 0.064165 0.063542 0.015471 6.09349 2.65073 4.38604 0.064165 -0.063542 0.015471 12.89798 2.65073 4.90864 -0.064165 -0.063542 -0.015471 3.38296 2.64140 0.08995 0.015660 0.039955 -0.028718 15.60851 2.64140 9.20474 -0.015660 0.039955 0.028718 25.59129 5.28915 9.04689 -0.015660 -0.039955 0.028718 13.36573 5.28915 -0.06790 0.015660 -0.039955 -0.028718 0.89022 0.00000 1.88204 -0.026722 -0.000000 -0.062656 18.10125 0.00000 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2.90653 -0.009022 -0.005397 0.004123 22.71935 3.16126 2.41048 -0.010616 0.021944 -0.026171 16.23767 3.16126 6.56852 0.010616 0.021944 0.026171 6.25490 4.76930 6.72636 0.010616 -0.021944 0.026171 12.73657 4.76930 2.56832 -0.010616 -0.021944 -0.026171 13.23636 0.00000 7.68305 0.005041 -0.000000 -0.048071 5.75511 0.00000 1.61163 -0.005041 -0.000000 0.048071 12.25865 0.00000 8.94395 -0.048193 -0.000000 0.006545 6.73282 0.00000 0.35074 0.048193 -0.000000 -0.006545 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1873533034 eV energy without entropy= -689.1873533034 energy(sigma->0) = -689.18735330 d Force = 0.1374218E-01[ 0.569E-02, 0.218E-01] d Energy = 0.1412662E-01-0.384E-03 d Force = 0.4893168E+00[ 0.485E+00, 0.494E+00] d Ewald =-0.1834379E+01 0.232E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014127 1 .order -0.014095 -0.022167 -0.006022 (g-gl).g = 0.502E-01 g.g = 0.616E-01 gl.gl = 0.114E+00 g(Force) = 0.593E-01 g(Stress)= 0.227E-02 ortho = 0.239E-02 gamma = 0.44093 trial = 0.35405 opt step = 0.48612 (harmonic = 0.48612) maximal distance =0.01568738 next E = -689.188445 (d E = -0.01522) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1826852E-02 (-0.4163320E-01) number of electron 559.9999982 magnetization augmentation part 35.1186793 magnetization free energy = -0.676759684256E+03 energy without entropy= -0.676759684256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7363652E-03 (-0.9527694E-03) number of electron 559.9999982 magnetization augmentation part 35.1156507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 1.0634 free energy = -0.676760420621E+03 energy without entropy= -0.676760420621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7183939E-04 (-0.2707408E-04) number of electron 559.9999982 magnetization augmentation part 35.1134766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 1.0629 1.8847 free energy = -0.676760348782E+03 energy without entropy= -0.676760348782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1062959E-04 (-0.1207548E-04) number of electron 559.9999982 magnetization augmentation part 35.1139803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.3744 1.0088 1.0088 free energy = -0.676760338152E+03 energy without entropy= -0.676760338152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.5837283E-06 (-0.1936491E-05) number of electron 559.9999982 magnetization augmentation part 35.1139803 magnetization free energy = -0.676760338736E+03 energy without entropy= -0.676760338736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5588 2 -35.5588 3 -35.1993 4 -35.1993 5 -35.0370 6 -35.0370 7 -35.0370 8 -35.0370 9 -39.0129 10 -39.0788 11 -38.9809 12 -38.9809 13 -39.0398 14 -39.0398 15 -39.0398 16 -39.0398 17 -95.1210 18 -95.1210 19 -95.1210 20 -95.1210 21 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0.071206 -0.081554 0.022661 18.01525 6.50597 4.93353 -0.071206 -0.081554 -0.022661 8.03253 1.42482 5.09158 -0.071206 0.081554 -0.022661 10.95866 1.42482 4.20357 0.071206 0.081554 0.022661 20.37811 1.42962 8.76242 0.029712 0.066195 0.016312 18.57851 1.42962 0.21664 -0.029712 0.066195 -0.016312 8.59579 6.50117 0.37469 -0.029712 -0.066195 -0.016312 10.39539 6.50117 8.92047 0.029712 -0.066195 0.016312 21.33684 2.91641 1.12200 0.054046 -0.015628 -0.054634 17.61978 2.91641 7.85705 -0.054046 -0.015628 0.054634 7.63706 5.01438 8.01510 -0.054046 0.015628 0.054634 11.35412 5.01438 1.28005 0.054046 0.015628 -0.054634 22.88070 5.27973 4.75136 -0.064148 0.065367 -0.016414 16.07592 5.27973 4.22769 0.064148 0.065367 0.016414 6.09320 2.65106 4.38574 0.064148 -0.065367 0.016414 12.89798 2.65106 4.90941 -0.064148 -0.065367 -0.016414 3.38307 2.64178 0.08931 0.034596 0.036977 -0.027811 15.60812 2.64178 9.20584 -0.034596 0.036977 0.027811 25.59084 5.28901 9.04779 -0.034596 -0.036977 0.027811 13.36579 5.28901 -0.06873 0.034596 -0.036977 -0.027811 0.89075 0.00000 1.88124 -0.039959 -0.000000 -0.112861 18.10043 0.00000 7.41391 0.039959 -0.000000 0.112861 10.06092 0.00000 6.57539 -0.091264 -0.000000 -0.014776 8.93027 0.00000 2.71976 0.091264 -0.000000 0.014776 3.62712 2.68611 6.08561 -0.062843 0.011833 -0.065210 15.36407 2.68611 3.20954 0.062843 0.011833 0.065210 25.34679 5.24468 3.05149 0.062843 -0.011833 0.065210 13.60984 5.24468 5.92757 -0.062843 -0.011833 -0.065210 20.52250 5.76455 1.44816 -0.067971 0.031120 -0.126469 18.43413 5.76455 7.53089 0.067971 0.031120 0.126469 8.45141 2.16624 7.68894 0.067971 -0.031120 0.126469 10.53978 2.16624 1.60621 -0.067971 -0.031120 -0.126469 19.76872 2.08653 6.13613 -0.001898 0.110063 -0.037482 19.18791 2.08653 2.84292 0.001898 0.110063 0.037482 9.20519 5.84426 3.00097 0.001898 -0.110063 0.037482 9.78600 5.84426 6.29418 -0.001898 -0.110063 -0.037482 3.60814 2.96175 3.17247 0.043751 0.001658 0.028221 15.38304 2.96175 6.12268 -0.043751 0.001658 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0.008331 -0.021835 -0.014134 13.07924 6.04128 5.66474 -0.008331 -0.021835 0.014134 21.36410 5.70220 0.94055 0.057947 -0.003251 -0.008915 17.59252 5.70220 8.03851 -0.057947 -0.003251 0.008915 7.60980 2.22859 8.19656 -0.057947 0.003251 0.008915 11.38138 2.22859 1.09859 0.057947 0.003251 -0.008915 20.79008 6.18226 2.30330 -0.056956 0.053498 0.030768 18.16655 6.18226 6.67576 0.056956 0.053498 -0.030768 8.18383 1.74853 6.83381 0.056956 -0.053498 -0.030768 10.80736 1.74853 2.46134 -0.056956 -0.053498 0.030768 20.44694 1.94790 5.44795 0.023082 0.013806 0.020931 18.50968 1.94790 3.53110 -0.023082 0.013806 -0.020931 8.52696 5.98289 3.68915 -0.023082 -0.013806 -0.020931 10.46422 5.98289 5.60600 0.023082 -0.013806 0.020931 20.08074 1.61597 6.94485 0.062669 -0.070229 0.062317 18.87588 1.61597 2.03421 -0.062669 -0.070229 -0.062317 8.89316 6.31482 2.19226 -0.062669 0.070229 -0.062317 10.09802 6.31482 7.10289 0.062669 0.070229 0.062317 3.71459 1.98366 3.06399 -0.012113 0.004263 0.002848 15.27659 1.98366 6.23116 0.012113 0.004263 -0.002848 25.25931 5.94713 6.07311 0.012113 -0.004263 -0.002848 13.69731 5.94713 2.90595 -0.012113 -0.004263 0.002848 22.71941 3.16187 2.40999 -0.044897 0.027163 -0.044335 16.23721 3.16187 6.56906 0.044897 0.027163 0.044335 6.25449 4.76892 6.72711 0.044897 -0.027163 0.044335 12.73669 4.76892 2.56804 -0.044897 -0.027163 -0.044335 13.23573 0.00000 7.68338 -0.001583 -0.000000 -0.044582 5.75546 0.00000 1.61177 0.001583 -0.000000 0.044582 12.25862 0.00000 8.94525 -0.047069 -0.000000 -0.015503 6.73257 0.00000 0.34990 0.047069 -0.000000 0.015503 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1884965747 eV energy without entropy= -689.1884965747 energy(sigma->0) = -689.18849657 d Force = 0.1005212E-02[-0.113E-03, 0.212E-02] d Energy = 0.1143271E-02-0.138E-03 d Force = 0.1803907E+00[ 0.180E+00, 0.181E+00] d Ewald =-0.6862472E+00 0.867E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2150691E-01 (-0.2431682E+00) number of electron 559.9999979 magnetization augmentation part 35.1338751 magnetization free energy = -0.676781845058E+03 energy without entropy= -0.676781845058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3027512E-02 (-0.5320076E-02) number of electron 559.9999979 magnetization augmentation part 35.1112246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 1.0288 free energy = -0.676784872570E+03 energy without entropy= -0.676784872570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4376906E-03 (-0.1334369E-03) number of electron 559.9999979 magnetization augmentation part 35.1070698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 1.0908 1.6570 free energy = -0.676784434879E+03 energy without entropy= -0.676784434879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6566309E-04 (-0.6306127E-04) number of electron 559.9999979 magnetization augmentation part 35.1114113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 2.0434 1.0311 1.0311 free energy = -0.676784369216E+03 energy without entropy= -0.676784369216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8653369E-06 (-0.8569555E-05) number of electron 559.9999979 magnetization augmentation part 35.1114113 magnetization free energy = -0.676784370082E+03 energy without entropy= -0.676784370082E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5600 2 -35.5600 3 -35.2020 4 -35.2020 5 -35.0390 6 -35.0390 7 -35.0390 8 -35.0390 9 -39.0294 10 -39.0862 11 -38.9886 12 -38.9886 13 -39.0527 14 -39.0527 15 -39.0527 16 -39.0527 17 -95.1235 18 -95.1235 19 -95.1235 20 -95.1235 21 -94.8494 22 -94.8494 23 -94.8494 24 -94.8494 25 -93.8644 26 -93.8644 27 -93.3854 28 -93.3854 29 -93.2066 30 -93.2066 31 -93.2066 32 -93.2066 33 -74.4031 34 -74.4031 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117 -38.7012 118 -38.7012 119 -38.5780 120 -38.5780 121 -38.5780 122 -38.5780 123 -38.4827 124 -38.4827 125 -38.4827 126 -38.4827 127 -38.4367 128 -38.4367 129 -38.5714 130 -38.5714 E-fermi : -0.1895 XC(G=0): -8.5553 alpha+bet : -7.7486 Fermi energy: -0.1895155732 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2763 2.00000 2 -28.2763 2.00000 3 -27.9343 2.00000 4 -27.9342 2.00000 5 -27.7682 2.00000 6 -27.7681 2.00000 7 -27.7612 2.00000 8 -27.7611 2.00000 9 -23.5424 2.00000 10 -23.5332 2.00000 11 -23.4825 2.00000 12 -23.4793 2.00000 13 -23.2400 2.00000 14 -23.2329 2.00000 15 -23.1740 2.00000 16 -23.1685 2.00000 17 -20.0169 2.00000 18 -19.9869 2.00000 19 -19.9604 2.00000 20 -19.9353 2.00000 21 -19.8774 2.00000 22 -19.8584 2.00000 23 -19.8378 2.00000 24 -19.8276 2.00000 25 -19.7722 2.00000 26 -19.7695 2.00000 27 -19.7384 2.00000 28 -19.7190 2.00000 29 -19.6980 2.00000 30 -19.6759 2.00000 31 -19.6655 2.00000 32 -19.6516 2.00000 33 -19.6512 2.00000 34 -19.6391 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0.00000 1.33097 0.003157 -0.000000 -0.019623 1.87567 0.00000 1.89426 0.006452 -0.000000 0.112846 17.11719 0.00000 7.40406 -0.006452 -0.000000 -0.112846 0.62126 0.00000 2.81152 -0.093534 -0.000000 -0.008271 18.37160 0.00000 6.48680 0.093534 -0.000000 0.008271 10.95838 0.00000 7.01050 0.002817 -0.000000 0.064877 8.03449 0.00000 2.28782 -0.002817 -0.000000 -0.064877 9.42861 0.00000 7.31501 -0.015594 -0.000000 0.127392 9.56425 0.00000 1.98331 0.015594 -0.000000 -0.127392 4.22715 2.38859 6.83747 0.003680 -0.011402 -0.012896 14.76571 2.38859 2.46084 -0.003680 -0.011402 0.012896 24.74930 5.54416 2.30275 -0.003680 0.011402 0.012896 14.21075 5.54416 6.67938 0.003680 0.011402 -0.012896 3.09690 1.88933 5.82398 -0.019196 0.008176 0.006771 15.89596 1.88933 3.47434 0.019196 0.008176 -0.006771 25.87955 6.04342 3.31625 0.019196 -0.008176 -0.006771 13.08050 6.04342 5.66589 -0.019196 -0.008176 0.006771 21.36625 5.70376 0.93864 0.080009 0.003304 -0.010789 17.59381 5.70376 8.04350 -0.080009 0.003304 0.010789 7.61021 2.22899 8.20159 -0.080009 -0.003304 0.010789 11.38265 2.22899 1.09673 0.080009 -0.003304 -0.010789 20.79073 6.18465 2.30134 -0.036667 0.065289 0.044485 18.16932 6.18465 6.68080 0.036667 0.065289 -0.044485 8.18573 1.74810 6.83889 0.036667 -0.065289 -0.044485 10.80713 1.74810 2.45943 -0.036667 -0.065289 0.044485 20.44636 1.95230 5.44873 0.041344 0.012359 0.002958 18.51370 1.95230 3.53341 -0.041344 0.012359 -0.002958 8.53010 5.98044 3.69150 -0.041344 -0.012359 -0.002958 10.46276 5.98044 5.60682 0.041344 -0.012359 0.002958 20.09256 1.61994 6.94837 0.050717 -0.061442 0.055448 18.86750 1.61994 2.03376 -0.050717 -0.061442 -0.055448 8.88390 6.31280 2.19185 -0.050717 0.061442 -0.055448 10.10896 6.31280 7.10646 0.050717 0.061442 0.055448 3.71443 1.98497 3.06386 -0.015329 0.005224 0.001980 15.27843 1.98497 6.23445 0.015329 0.005224 -0.001980 25.26202 5.94778 6.07636 0.015329 -0.005224 -0.001980 13.69803 5.94778 2.90577 -0.015329 -0.005224 0.001980 22.72109 3.16423 2.40946 -0.027666 0.018963 -0.036777 16.23897 3.16423 6.57268 0.027666 0.018963 0.036777 6.25537 4.76852 6.73077 0.027666 -0.018963 0.036777 12.73749 4.76852 2.56755 -0.027666 -0.018963 -0.036777 13.23600 0.00000 7.68495 -0.046272 -0.000000 -0.028243 5.75686 0.00000 1.61337 0.046272 -0.000000 0.028243 12.25928 0.00000 8.94955 -0.043259 -0.000000 -0.070047 6.73358 0.00000 0.34877 0.043259 -0.000000 0.070047 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2020133009 eV energy without entropy= -689.2020133009 energy(sigma->0) = -689.20201330 d Force = 0.1284327E-01[ 0.105E-01, 0.152E-01] d Energy = 0.1351673E-01-0.673E-03 d Force =-0.2887586E+01[-0.288E+01,-0.289E+01] d Ewald =-0.7780857E+01 0.489E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013517 1 .order -0.013457 -0.015925 -0.010988 (g-gl).g = 0.446E-01 g.g = 0.418E-01 gl.gl = 0.616E-01 g(Force) = 0.405E-01 g(Stress)= 0.130E-02 ortho = 0.512E-04 gamma = 0.72430 trial = 0.38046 opt step = 1.08211 (harmonic = 1.22724) maximal distance =0.02856410 next E = -689.212521 (d E = -0.02402) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2263373E-01 (-0.8263677E+00) number of electron 559.9999979 magnetization augmentation part 35.1474487 magnetization free energy = -0.676807002944E+03 energy without entropy= -0.676807002944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1037499E-01 (-0.1798608E-01) number of electron 559.9999979 magnetization augmentation part 35.1062734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.676817377931E+03 energy without entropy= -0.676817377931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1497002E-02 (-0.4552422E-03) number of electron 559.9999979 magnetization augmentation part 35.0982896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 1.0883 1.6595 free energy = -0.676815880928E+03 energy without entropy= -0.676815880928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2106440E-03 (-0.2119304E-03) number of electron 559.9999979 magnetization augmentation part 35.1062359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 2.0550 1.0335 1.0335 free energy = -0.676815670284E+03 energy without entropy= -0.676815670284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1539533E-04 (-0.2905492E-04) number of electron 559.9999979 magnetization augmentation part 35.1061240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 2.3117 0.9052 1.1900 1.1900 free energy = -0.676815685680E+03 energy without entropy= -0.676815685680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2462140E-05 (-0.5723135E-05) number of electron 559.9999979 magnetization augmentation part 35.1061240 magnetization free energy = -0.676815683217E+03 energy without entropy= -0.676815683217E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5612 2 -35.5612 3 -35.2061 4 -35.2061 5 -35.0412 6 -35.0412 7 -35.0412 8 -35.0412 9 -39.0609 10 -39.1008 11 -39.0014 12 -39.0014 13 -39.0774 14 -39.0774 15 -39.0774 16 -39.0774 17 -95.1300 18 -95.1300 19 -95.1300 20 -95.1300 21 -94.8563 22 -94.8563 23 -94.8563 24 -94.8563 25 -93.8740 26 -93.8740 27 -93.3883 28 -93.3883 29 -93.2109 30 -93.2109 31 -93.2109 32 -93.2109 33 -74.4159 34 -74.4159 35 -74.4159 36 -74.4159 37 -74.6157 38 -74.6157 39 -74.6157 40 -74.6157 41 -74.6250 42 -74.6250 43 -74.6250 44 -74.6250 45 -74.8107 46 -74.8107 47 -74.8107 48 -74.8107 49 -74.6132 50 -74.6132 51 -74.6132 52 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XC(G=0): -8.5498 alpha+bet : -7.7390 Fermi energy: -0.2101531022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2774 2.00000 2 -28.2774 2.00000 3 -27.9381 2.00000 4 -27.9381 2.00000 5 -27.7702 2.00000 6 -27.7702 2.00000 7 -27.7632 2.00000 8 -27.7631 2.00000 9 -23.5544 2.00000 10 -23.5453 2.00000 11 -23.4945 2.00000 12 -23.4913 2.00000 13 -23.2469 2.00000 14 -23.2400 2.00000 15 -23.1806 2.00000 16 -23.1752 2.00000 17 -20.0333 2.00000 18 -20.0045 2.00000 19 -19.9816 2.00000 20 -19.9571 2.00000 21 -19.8760 2.00000 22 -19.8561 2.00000 23 -19.8399 2.00000 24 -19.8328 2.00000 25 -19.7753 2.00000 26 -19.7727 2.00000 27 -19.7443 2.00000 28 -19.7237 2.00000 29 -19.7102 2.00000 30 -19.6851 2.00000 31 -19.6589 2.00000 32 -19.6402 2.00000 33 -19.6382 2.00000 34 -19.6372 2.00000 35 -19.6014 2.00000 36 -19.5963 2.00000 37 -19.4088 2.00000 38 -19.3786 2.00000 39 -19.3365 2.00000 40 -19.3260 2.00000 41 -19.3251 2.00000 42 -19.3042 2.00000 43 -19.3042 2.00000 44 -19.3012 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2.56664 0.004048 -0.004069 -0.023126 13.23651 0.00000 7.68784 -0.127374 0.000000 0.001732 5.75945 0.00000 1.61631 0.127374 0.000000 -0.001732 12.26051 0.00000 8.95747 -0.036660 0.000000 -0.168968 6.73545 0.00000 0.34668 0.036660 0.000000 0.168968 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2138910750 eV energy without entropy= -689.2138910750 energy(sigma->0) = -689.21389107 d Force = 0.1126504E-01[ 0.315E-02, 0.194E-01] d Energy = 0.1187777E-01-0.613E-03 d Force =-0.5296048E+01[-0.528E+01,-0.532E+01] d Ewald =-0.1430863E+02 0.901E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1862368E-01 (-0.2168897E+00) number of electron 559.9999981 magnetization augmentation part 35.1217410 magnetization free energy = -0.676834309361E+03 energy without entropy= -0.676834309361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3321876E-02 (-0.5096619E-02) number of electron 559.9999981 magnetization augmentation part 35.1034827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 0.9997 free energy = -0.676837631237E+03 energy without entropy= -0.676837631237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4318021E-03 (-0.1471047E-03) number of electron 559.9999981 magnetization augmentation part 35.1004378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 1.1223 1.6416 free energy = -0.676837199435E+03 energy without entropy= -0.676837199435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8349903E-04 (-0.6102401E-04) number of electron 559.9999981 magnetization augmentation part 35.1039864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 2.1857 1.0154 1.0154 free energy = -0.676837115936E+03 energy without entropy= -0.676837115936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.2331479E-05 (-0.1240275E-04) number of electron 559.9999981 magnetization augmentation part 35.1042441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.3570 0.9112 1.1089 1.1089 free energy = -0.676837118268E+03 energy without entropy= -0.676837118268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4011185E-05 (-0.1496859E-05) number of electron 559.9999981 magnetization augmentation part 35.1042441 magnetization free energy = -0.676837114257E+03 energy without entropy= -0.676837114257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5637 2 -35.5637 3 -35.2135 4 -35.2135 5 -35.0481 6 -35.0481 7 -35.0481 8 -35.0481 9 -39.0684 10 -39.1018 11 -39.0147 12 -39.0147 13 -39.0780 14 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3.71342 1.98878 3.06328 -0.022318 0.019638 0.003133 15.28242 1.98878 6.24287 0.022318 0.019638 -0.003133 25.26762 5.95001 6.08456 0.022318 -0.019638 -0.003133 13.69862 5.95001 2.90498 -0.022318 -0.019638 0.003133 22.72390 3.17097 2.40732 0.022478 -0.002020 -0.014031 16.24235 3.17097 6.58222 -0.022478 -0.002020 0.014031 6.25715 4.76781 6.74053 -0.022478 0.002020 0.014031 12.73869 4.76781 2.56563 0.022478 0.002020 -0.014031 13.23407 0.00000 7.68863 -0.095149 -0.000000 0.003550 5.76177 0.00000 1.61753 0.095149 -0.000000 -0.003550 12.25959 0.00000 8.95850 -0.030934 -0.000000 -0.081096 6.73625 0.00000 0.34766 0.030934 -0.000000 0.081096 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2262891957 eV energy without entropy= -689.2262891957 energy(sigma->0) = -689.22628920 d Force = 0.1227699E-01[ 0.817E-02, 0.164E-01] d Energy = 0.1239812E-01-0.121E-03 d Force =-0.3228334E+01[-0.324E+01,-0.321E+01] d Ewald =-0.7444737E+01 0.422E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012398 1 .order -0.012290 -0.016533 -0.008046 (g-gl).g = 0.548E-01 g.g = 0.593E-01 gl.gl = 0.418E-01 g(Force) = 0.585E-01 g(Stress)= 0.754E-03 ortho = 0.438E-02 gamma = 1.30920 trial = 0.25431 opt step = 0.46574 (harmonic = 0.49542) maximal distance =0.01691262 next E = -689.229696 (d E = -0.01581) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9331741E-02 (-0.1498723E+00) number of electron 559.9999983 magnetization augmentation part 35.1161977 magnetization free energy = -0.676846450008E+03 energy without entropy= -0.676846450008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2312178E-02 (-0.3534083E-02) number of electron 559.9999983 magnetization augmentation part 35.1009886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 0.9918 free energy = -0.676848762186E+03 energy without entropy= -0.676848762186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3049075E-03 (-0.9998055E-04) number of electron 559.9999983 magnetization augmentation part 35.0985292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 1.1234 1.6431 free energy = -0.676848457279E+03 energy without entropy= -0.676848457279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6443807E-04 (-0.4316311E-04) number of electron 559.9999983 magnetization augmentation part 35.1017831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 2.1873 1.0172 1.0172 free energy = -0.676848392841E+03 energy without entropy= -0.676848392841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8763745E-06 (-0.8735935E-05) number of electron 559.9999983 magnetization augmentation part 35.1017831 magnetization free energy = -0.676848391964E+03 energy without entropy= -0.676848391964E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2923953 Edisp (eV): -12.38165 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.14500 1133.14500 1133.14500 Ewald -5276.72508 -8272.67199 -7060.55833 0.00000 -0.00000 416.77294 Hartree 5965.39042 3979.96620 4424.13111 -0.00002 -0.00001 296.82613 E(xc) -2508.77667 -2513.49256 -2509.09396 0.00008 0.00000 1.17300 Local -8955.40587 -4196.20371 -5604.84129 0.00066 0.00001 -695.45836 n-local -684.62552 -695.09122 -683.37044 0.00304 -0.00101 -2.42798 augment 157.69450 171.44024 154.73386 -0.00012 -0.00015 -0.33768 Kinetic 10182.94621 10408.19472 10158.04663 0.06712 0.00017 -16.77487 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.10648 -15.19806 -13.90485 -0.00000 0.00000 0.43114 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2300443001 eV energy without entropy= -689.2300443001 energy(sigma->0) = -689.23004430 d Force = 0.3892838E-02[ 0.991E-03, 0.679E-02] d Energy = 0.3755104E-02 0.138E-03 d Force =-0.2707771E+01[-0.272E+01,-0.270E+01] d Ewald =-0.6213502E+01 0.351E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7167626E-02 (-0.1051578E+00) number of electron 559.9999984 magnetization augmentation part 35.1092681 magnetization free energy = -0.676855560466E+03 energy without entropy= -0.676855560466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1930923E-02 (-0.2310046E-02) number of electron 559.9999984 magnetization augmentation part 35.1061000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0175 1.0175 free energy = -0.676857491389E+03 energy without entropy= -0.676857491389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1424779E-03 (-0.4734331E-04) number of electron 559.9999984 magnetization augmentation part 35.1049260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 1.0467 1.8339 free energy = -0.676857348912E+03 energy without entropy= -0.676857348912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2719654E-04 (-0.3057520E-04) number of electron 559.9999984 magnetization augmentation part 35.1056175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 2.2125 1.0031 1.0031 free energy = -0.676857321715E+03 energy without entropy= -0.676857321715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1469460E-05 (-0.5115790E-05) number of electron 559.9999984 magnetization augmentation part 35.1056175 magnetization free energy = -0.676857323184E+03 energy without entropy= -0.676857323184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5666 2 -35.5666 3 -35.2189 4 -35.2189 5 -35.0539 6 -35.0539 7 -35.0539 8 -35.0539 9 -39.0776 10 -39.1073 11 -39.0313 12 -39.0313 13 -39.0794 14 -39.0794 15 -39.0794 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0.006336 15.28299 1.99127 6.24536 0.019799 0.026052 -0.006336 25.26767 5.95113 6.08709 0.019799 -0.026052 -0.006336 13.69660 5.95113 2.90412 -0.019799 -0.026052 0.006336 22.72292 3.17439 2.40560 0.028647 -0.002413 -0.011182 16.24135 3.17439 6.58562 -0.028647 -0.002413 0.011182 6.25667 4.76801 6.74388 -0.028647 0.002413 0.011182 12.73824 4.76801 2.56387 0.028647 0.002413 -0.011182 13.22905 0.00000 7.68870 -0.004082 0.000000 -0.011143 5.76587 0.00000 1.61904 0.004082 0.000000 0.011143 12.25745 0.00000 8.95846 -0.024192 0.000000 0.012591 6.73747 0.00000 0.34928 0.024192 0.000000 -0.012591 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2371383429 eV energy without entropy= -689.2371383429 energy(sigma->0) = -689.23713834 d Force = 0.6964203E-02[ 0.575E-02, 0.818E-02] d Energy = 0.7094043E-02-0.130E-03 d Force =-0.1360563E+01[-0.137E+01,-0.136E+01] d Ewald =-0.2433492E+01 0.107E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007094 1 .order -0.007078 -0.008297 -0.005860 (g-gl).g = 0.315E-01 g.g = 0.263E-01 gl.gl = 0.593E-01 g(Force) = 0.251E-01 g(Stress)= 0.120E-02 ortho = 0.318E-02 gamma = 0.53056 trial = 0.29659 opt step = 1.00984 (harmonic = 1.00984) maximal distance =0.02434634 next E = -689.244169 (d E = -0.01412) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1240461E-02 (-0.6080205E+00) number of electron 559.9999985 magnetization augmentation part 35.1245715 magnetization free energy = -0.676858562176E+03 energy without entropy= -0.676858562176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1109582E-01 (-0.1328087E-01) number of electron 559.9999985 magnetization augmentation part 35.1171032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 1.0215 free energy = -0.676869657996E+03 energy without entropy= -0.676869657996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8548772E-03 (-0.2754961E-03) number of electron 559.9999985 magnetization augmentation part 35.1135600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 1.0432 1.8445 free energy = -0.676868803119E+03 energy without entropy= -0.676868803119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1649914E-03 (-0.1764243E-03) number of electron 559.9999985 magnetization augmentation part 35.1149178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 2.2164 1.0050 1.0050 free energy = -0.676868638128E+03 energy without entropy= -0.676868638128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1168159E-04 (-0.2912876E-04) number of electron 559.9999985 magnetization augmentation part 35.1153641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.3699 0.8417 1.1304 1.1304 free energy = -0.676868649809E+03 energy without entropy= -0.676868649809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3000874E-05 (-0.5863603E-05) number of electron 559.9999985 magnetization augmentation part 35.1153641 magnetization free energy = -0.676868646809E+03 energy without entropy= -0.676868646809E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5640 2 -35.5640 3 -35.2133 4 -35.2133 5 -35.0489 6 -35.0489 7 -35.0489 8 -35.0489 9 -39.0892 10 -39.1256 11 -39.0394 12 -39.0394 13 -39.0871 14 -39.0871 15 -39.0871 16 -39.0871 17 -95.1434 18 -95.1434 19 -95.1434 20 -95.1434 21 -94.8516 22 -94.8516 23 -94.8516 24 -94.8516 25 -93.8777 26 -93.8777 27 -93.4036 28 -93.4036 29 -93.1981 30 -93.1981 31 -93.1981 32 -93.1981 33 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3.17780 2.40379 0.009301 0.008816 -0.021710 16.23866 3.17780 6.58802 -0.009301 0.008816 0.021710 6.25522 4.76841 6.74588 -0.009301 -0.008816 0.021710 12.73769 4.76841 2.56166 0.009301 -0.008816 -0.021710 13.22184 0.00000 7.68728 0.155385 -0.000000 -0.051743 5.77108 0.00000 1.62026 -0.155385 -0.000000 0.051743 12.25415 0.00000 8.95633 -0.018959 -0.000000 0.060753 6.73877 0.00000 0.35121 0.018959 -0.000000 -0.060753 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2439863019 eV energy without entropy= -689.2439863019 energy(sigma->0) = -689.24398630 d Force = 0.6623731E-02[-0.583E-03, 0.138E-01] d Energy = 0.6847959E-02-0.224E-03 d Force =-0.3315430E+01[-0.335E+01,-0.329E+01] d Ewald =-0.5897328E+01 0.258E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4841116E-02 (-0.3844001E-01) number of electron 559.9999984 magnetization augmentation part 35.1179121 magnetization free energy = -0.676873490925E+03 energy without entropy= -0.676873490925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7279639E-03 (-0.8360403E-03) number of electron 559.9999984 magnetization augmentation part 35.1161792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.9441 free energy = -0.676874218889E+03 energy without entropy= -0.676874218889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4243539E-04 (-0.1510523E-04) number of electron 559.9999984 magnetization augmentation part 35.1152783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 1.0343 1.8191 free energy = -0.676874176454E+03 energy without entropy= -0.676874176454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.5995862E-05 (-0.1251431E-04) number of electron 559.9999984 magnetization augmentation part 35.1152930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.1801 0.9825 0.9825 free energy = -0.676874170458E+03 energy without entropy= -0.676874170458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.2606976E-07 (-0.1889623E-05) number of electron 559.9999984 magnetization augmentation part 35.1152930 magnetization free energy = -0.676874170432E+03 energy without entropy= -0.676874170432E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5645 2 -35.5645 3 -35.2132 4 -35.2132 5 -35.0488 6 -35.0488 7 -35.0488 8 -35.0488 9 -39.0922 10 -39.1274 11 -39.0401 12 -39.0401 13 -39.0865 14 -39.0865 15 -39.0865 16 -39.0865 17 -95.1438 18 -95.1438 19 -95.1438 20 -95.1438 21 -94.8528 22 -94.8528 23 -94.8528 24 -94.8528 25 -93.8793 26 -93.8793 27 -93.4023 28 -93.4023 29 -93.1988 30 -93.1988 31 -93.1988 32 -93.1988 33 -74.4140 34 -74.4140 35 -74.4140 36 -74.4140 37 -74.6470 38 -74.6470 39 -74.6470 40 -74.6470 41 -74.6333 42 -74.6333 43 -74.6333 44 -74.6333 45 -74.8059 46 -74.8059 47 -74.8059 48 -74.8059 49 -74.6161 50 -74.6161 51 -74.6161 52 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----------------------------------------------------------------------------------------------- -.141E-09 0.508E-11 -.464E-09 0.526E-12 0.124E-12 0.711E-13 -.204E-13 -.124E-13 0.000E+00 -.414E-11 0.434E-11 0.121E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47512 0.00000 3.85848 -0.008329 -0.000000 -0.005541 5.51735 0.00000 5.44940 0.008329 -0.000000 0.005541 2.85505 0.00000 8.76966 0.030228 -0.000000 0.044199 16.13742 0.00000 0.53822 -0.030228 -0.000000 -0.044199 23.07289 4.87591 7.72499 -0.010565 0.008520 0.006392 15.88571 4.87591 1.26769 0.010565 0.008520 -0.006392 5.90264 3.07130 1.42529 0.010565 -0.008520 -0.006392 13.08983 3.07130 7.88259 -0.010565 -0.008520 0.006392 9.49623 0.00000 4.65394 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.50470 3.97361 4.73274 -0.000000 -0.000000 -0.000000 14.48777 3.97361 4.57514 -0.000000 -0.000000 -0.000000 19.76715 3.96553 2.08828 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0.068573 20.77961 6.20530 2.28650 -0.069524 0.011440 -0.069551 18.17899 6.20530 6.70619 0.069524 0.011440 0.069551 8.19592 1.74192 6.86379 0.069524 -0.011440 0.069551 10.79655 1.74192 2.44409 -0.069524 -0.011440 -0.069551 20.43722 1.98010 5.44871 0.052866 0.018967 -0.001440 18.52138 1.98010 3.54397 -0.052866 0.018967 0.001440 8.53831 5.96711 3.70157 -0.052866 -0.018967 0.001440 10.45416 5.96711 5.60631 0.052866 -0.018967 -0.001440 20.14784 1.64196 6.96254 -0.008135 -0.011858 0.031292 18.81076 1.64196 2.03014 0.008135 -0.011858 -0.031292 8.82769 6.30525 2.18774 0.008135 0.011858 -0.031292 10.16478 6.30525 7.12014 -0.008135 0.011858 0.031292 3.70920 1.99532 3.06064 -0.008502 0.012265 0.009540 15.28327 1.99532 6.24724 0.008502 0.012265 -0.009540 25.26634 5.95189 6.08964 0.008502 -0.012265 -0.009540 13.69227 5.95189 2.90304 -0.008502 -0.012265 0.009540 22.72063 3.17870 2.40366 0.006187 0.011271 -0.022274 16.23798 3.17870 6.58902 -0.006187 0.011271 0.022274 6.25491 4.76851 6.74662 -0.006187 -0.011271 0.022274 12.73756 4.76851 2.56126 0.006187 -0.011271 -0.022274 13.22068 0.00000 7.68702 0.143013 -0.000000 -0.050363 5.77179 0.00000 1.62086 -0.143013 -0.000000 0.050363 12.25334 0.00000 8.95630 -0.021213 -0.000000 0.052451 6.73913 0.00000 0.35158 0.021213 -0.000000 -0.052451 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2482747176 eV energy without entropy= -689.2482747176 energy(sigma->0) = -689.24827472 d Force = 0.4211732E-02[ 0.399E-02, 0.444E-02] d Energy = 0.4288416E-02-0.767E-04 d Force = 0.4643457E+00[ 0.463E+00, 0.465E+00] d Ewald =-0.2420384E+00 0.706E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004288 1 .order -0.004269 -0.004496 -0.004042 (g-gl).g = 0.607E-01 g.g = 0.599E-01 gl.gl = 0.263E-01 g(Force) = 0.596E-01 g(Stress)= 0.315E-03 ortho =-0.611E-03 gamma = 2.31105 trial = 0.07683 opt step = 0.30731 (harmonic = 0.75950) maximal distance =0.01821032 next E = -689.266212 (d E = -0.02223) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7771633E-02 (-0.3452295E+00) number of electron 559.9999983 magnetization augmentation part 35.1230859 magnetization free energy = -0.676881942091E+03 energy without entropy= -0.676881942091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6463110E-02 (-0.7471577E-02) number of electron 559.9999983 magnetization augmentation part 35.1177168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 0.9327 free energy = -0.676888405201E+03 energy without entropy= -0.676888405201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4134138E-03 (-0.1374311E-03) number of electron 559.9999983 magnetization augmentation part 35.1146362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 1.0374 1.7891 free energy = -0.676887991787E+03 energy without entropy= -0.676887991787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7028002E-04 (-0.1155682E-03) number of electron 559.9999983 magnetization augmentation part 35.1145448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 2.1731 0.9774 0.9774 free energy = -0.676887921507E+03 energy without entropy= -0.676887921507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7708732E-06 (-0.1786441E-04) number of electron 559.9999983 magnetization augmentation part 35.1150652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.4158 1.0859 1.0859 0.8202 free energy = -0.676887922278E+03 energy without entropy= -0.676887922278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.2500929E-05 (-0.5148711E-05) number of electron 559.9999983 magnetization augmentation part 35.1150652 magnetization free energy = -0.676887924779E+03 energy without entropy= -0.676887924779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5673 2 -35.5673 3 -35.2162 4 -35.2162 5 -35.0518 6 -35.0518 7 -35.0518 8 -35.0518 9 -39.0993 10 -39.1299 11 -39.0420 12 -39.0420 13 -39.0823 14 -39.0823 15 -39.0823 16 -39.0823 17 -95.1436 18 -95.1436 19 -95.1436 20 -95.1436 21 -94.8556 22 -94.8556 23 -94.8556 24 -94.8556 25 -93.8845 26 -93.8845 27 -93.3973 28 -93.3973 29 -93.2032 30 -93.2032 31 -93.2032 32 -93.2032 33 -74.4119 34 -74.4119 35 -74.4119 36 -74.4119 37 -74.6409 38 -74.6409 39 -74.6409 40 -74.6409 41 -74.6265 42 -74.6265 43 -74.6265 44 -74.6265 45 -74.8101 46 -74.8101 47 -74.8101 48 -74.8101 49 -74.6174 50 -74.6174 51 -74.6174 52 -74.6174 53 -74.5014 54 -74.5014 55 -74.5014 56 -74.5014 57 -74.7115 58 -74.7115 59 -74.7115 60 -74.7115 61 -74.1697 62 -74.1697 63 -74.1697 64 -74.1697 65 -75.1068 66 -75.1068 67 -74.8090 68 -74.8090 69 -75.0740 70 -75.0740 71 -75.0740 72 -75.0740 73 -74.8775 74 -74.8775 75 -74.8775 76 -74.8775 77 -75.2686 78 -75.2686 79 -75.2686 80 -75.2686 81 -75.1246 82 -75.1246 83 -75.1246 84 -75.1246 85 -74.9279 86 -74.9279 87 -38.6487 88 -38.6487 89 -39.0039 90 -39.0039 91 -37.9923 92 -37.9923 93 -38.8845 94 -38.8845 95 -38.2702 96 -38.2702 97 -38.2702 98 -38.2702 99 -38.5566 100 -38.5566 101 -38.5566 102 -38.5566 103 -38.3104 104 -38.3104 105 -38.3104 106 -38.3104 107 -38.4877 108 -38.4877 109 -38.4877 110 -38.4877 111 -39.0339 112 -39.0339 113 -39.0339 114 -39.0339 115 -38.6969 116 -38.6969 117 -38.6969 118 -38.6969 119 -38.6210 120 -38.6210 121 -38.6210 122 -38.6210 123 -38.5069 124 -38.5069 125 -38.5069 126 -38.5069 127 -38.5027 128 -38.5027 129 -38.6086 130 -38.6086 E-fermi : -0.1162 XC(G=0): -8.5417 alpha+bet : -7.7263 Fermi energy: -0.1162317113 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.436E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47466 0.00000 3.86093 -0.009305 -0.000000 -0.007146 5.51647 0.00000 5.44797 0.009305 -0.000000 0.007146 2.85599 0.00000 8.77126 0.029560 -0.000000 0.045402 16.13515 0.00000 0.53764 -0.029560 -0.000000 -0.045402 23.07235 4.87757 7.72580 -0.016510 0.009530 0.004385 15.88271 4.87757 1.26950 0.016510 0.009530 -0.004385 5.90075 3.07264 1.42630 0.016510 -0.009530 -0.004385 13.09038 3.07264 7.88260 -0.016510 -0.009530 0.004385 9.49557 0.00000 4.65445 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.50458 3.97510 4.73285 0.000000 -0.000000 0.000000 14.48655 3.97510 4.57605 0.000000 -0.000000 0.000000 19.76658 3.96950 2.08769 -0.021725 0.017205 -0.062131 19.18849 3.96950 6.90760 0.021725 0.017205 0.062131 9.20652 3.98071 7.06440 0.021725 -0.017205 0.062131 9.78461 3.98071 2.24449 -0.021725 -0.017205 -0.062131 21.38902 5.20800 4.65038 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-0.028241 -0.000000 0.026710 6.74022 0.00000 0.35269 0.028241 -0.000000 -0.026710 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2582941867 eV energy without entropy= -689.2582941867 energy(sigma->0) = -689.25829419 d Force = 0.9861643E-02[ 0.776E-02, 0.120E-01] d Energy = 0.1001947E-01-0.158E-03 d Force = 0.1380211E+01[ 0.137E+01, 0.139E+01] d Ewald =-0.7401759E+00 0.212E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9228104E-02 (-0.1381796E+01) number of electron 559.9999984 magnetization augmentation part 35.1302124 magnetization free energy = -0.676878694174E+03 energy without entropy= -0.676878694174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2592774E-01 (-0.2985946E-01) number of electron 559.9999984 magnetization augmentation part 35.1199955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 0.9305 free energy = -0.676904621917E+03 energy without entropy= -0.676904621917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1664267E-02 (-0.5556383E-03) number of electron 559.9999984 magnetization augmentation part 35.1129152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 1.0407 1.7788 free energy = -0.676902957649E+03 energy without entropy= -0.676902957649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2968934E-03 (-0.4537180E-03) number of electron 559.9999984 magnetization augmentation part 35.1124353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.1801 0.9786 0.9786 free energy = -0.676902660756E+03 energy without entropy= -0.676902660756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1132252E-04 (-0.7074765E-04) number of electron 559.9999984 magnetization augmentation part 35.1135207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.4212 1.0852 1.0852 0.8198 free energy = -0.676902672078E+03 energy without entropy= -0.676902672078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1182511E-04 (-0.1972417E-04) number of electron 559.9999984 magnetization augmentation part 35.1135733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 2.3883 1.0749 1.0749 0.9825 0.9825 free energy = -0.676902683903E+03 energy without entropy= -0.676902683903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6452319E-05 (-0.1663831E-05) number of electron 559.9999984 magnetization augmentation part 35.1135733 magnetization free energy = -0.676902677451E+03 energy without entropy= -0.676902677451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5734 2 -35.5734 3 -35.2229 4 -35.2229 5 -35.0585 6 -35.0585 7 -35.0585 8 -35.0585 9 -39.1130 10 -39.1349 11 -39.0460 12 -39.0460 13 -39.0731 14 -39.0731 15 -39.0731 16 -39.0731 17 -95.1428 18 -95.1428 19 -95.1428 20 -95.1428 21 -94.8609 22 -94.8609 23 -94.8609 24 -94.8609 25 -93.8953 26 -93.8953 27 -93.3874 28 -93.3874 29 -93.2125 30 -93.2125 31 -93.2125 32 -93.2125 33 -74.4050 34 -74.4050 35 -74.4050 36 -74.4050 37 -74.6284 38 -74.6284 39 -74.6284 40 -74.6284 41 -74.6144 42 -74.6144 43 -74.6144 44 -74.6144 45 -74.8171 46 -74.8171 47 -74.8171 48 -74.8171 49 -74.6204 50 -74.6204 51 -74.6204 52 -74.6204 53 -74.4956 54 -74.4956 55 -74.4956 56 -74.4956 57 -74.7173 58 -74.7173 59 -74.7173 60 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0.533E-14 -.243E-11 -.106E-10 0.214E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47375 0.00000 3.86582 -0.011279 -0.000000 -0.010226 5.51470 0.00000 5.44511 0.011279 -0.000000 0.010226 2.85786 0.00000 8.77447 0.028254 -0.000000 0.048434 16.13059 0.00000 0.53646 -0.028254 -0.000000 -0.048434 23.07126 4.88089 7.72741 -0.028135 0.011639 0.000273 15.87672 4.88089 1.27310 0.028135 0.011639 -0.000273 5.89696 3.07532 1.42831 0.028135 -0.011639 -0.000273 13.09149 3.07532 7.88262 -0.028135 -0.011639 0.000273 9.49423 0.00000 4.65546 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.50435 3.97810 4.73307 -0.000000 -0.000000 -0.000000 14.48411 3.97810 4.57786 -0.000000 -0.000000 -0.000000 19.76543 3.97744 2.08651 -0.038207 -0.019998 -0.047556 19.18255 3.97744 6.91400 0.038207 -0.019998 0.047556 9.20279 3.97876 7.06921 0.038207 0.019998 0.047556 9.78567 3.97876 2.24172 -0.038207 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-0.000000 0.039721 12.24607 0.00000 8.95601 -0.042610 -0.000000 -0.023932 6.74239 0.00000 0.35492 0.042610 -0.000000 0.023932 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2654422529 eV energy without entropy= -689.2654422529 energy(sigma->0) = -689.26544225 d Force = 0.7214154E-02[-0.109E-02, 0.155E-01] d Energy = 0.7148066E-02 0.661E-04 d Force = 0.2703917E+01[ 0.267E+01, 0.274E+01] d Ewald =-0.1542800E+01 0.425E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5190199E-02 (-0.9563974E-01) number of electron 559.9999985 magnetization augmentation part 35.1091306 magnetization free energy = -0.676907874103E+03 energy without entropy= -0.676907874103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1983792E-02 (-0.2274033E-02) number of electron 559.9999985 magnetization augmentation part 35.1078696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 0.9596 free energy = -0.676909857894E+03 energy without entropy= -0.676909857894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1455452E-03 (-0.4889988E-04) number of electron 559.9999985 magnetization augmentation part 35.1080050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.0753 1.7981 free energy = -0.676909712349E+03 energy without entropy= -0.676909712349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2713136E-04 (-0.3108813E-04) number of electron 559.9999985 magnetization augmentation part 35.1079775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.1942 0.9887 0.9887 free energy = -0.676909685218E+03 energy without entropy= -0.676909685218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1242290E-05 (-0.5716089E-05) number of electron 559.9999985 magnetization augmentation part 35.1079775 magnetization free energy = -0.676909686460E+03 energy without entropy= -0.676909686460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5723 2 -35.5723 3 -35.2227 4 -35.2227 5 -35.0590 6 -35.0590 7 -35.0590 8 -35.0590 9 -39.1041 10 -39.1362 11 -39.0404 12 -39.0404 13 -39.0732 14 -39.0732 15 -39.0732 16 -39.0732 17 -95.1363 18 -95.1363 19 -95.1363 20 -95.1363 21 -94.8649 22 -94.8649 23 -94.8649 24 -94.8649 25 -93.9005 26 -93.9005 27 -93.3934 28 -93.3934 29 -93.2161 30 -93.2161 31 -93.2161 32 -93.2161 33 -74.4158 34 -74.4158 35 -74.4158 36 -74.4158 37 -74.6296 38 -74.6296 39 -74.6296 40 -74.6296 41 -74.6115 42 -74.6115 43 -74.6115 44 -74.6115 45 -74.8051 46 -74.8051 47 -74.8051 48 -74.8051 49 -74.6196 50 -74.6196 51 -74.6196 52 -74.6196 53 -74.5028 54 -74.5028 55 -74.5028 56 -74.5028 57 -74.7110 58 -74.7110 59 -74.7110 60 -74.7110 61 -74.1934 62 -74.1934 63 -74.1934 64 -74.1934 65 -75.1161 66 -75.1161 67 -74.7880 68 -74.7880 69 -75.0690 70 -75.0690 71 -75.0690 72 -75.0690 73 -74.8983 74 -74.8983 75 -74.8983 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----------------------------------------------------------------------------------- 13.47342 0.00000 3.86705 -0.014979 -0.000000 -0.010030 5.51445 0.00000 5.44460 0.014979 -0.000000 0.010030 2.85871 0.00000 8.77576 0.026919 -0.000000 0.049901 16.12916 0.00000 0.53589 -0.026919 -0.000000 -0.049901 23.07071 4.88154 7.72810 -0.028395 0.011643 -0.001416 15.87554 4.88154 1.27416 0.028395 0.011643 0.001416 5.89635 3.07568 1.42886 0.028395 -0.011643 0.001416 13.09151 3.07568 7.88279 -0.028395 -0.011643 -0.001416 9.49393 0.00000 4.65583 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.50433 3.97861 4.73318 0.000000 -0.000000 0.000000 14.48353 3.97861 4.57848 -0.000000 -0.000000 0.000000 19.76470 3.97891 2.08600 -0.038466 -0.020862 -0.035141 19.18155 3.97891 6.91626 0.038466 -0.020862 0.035141 9.20236 3.97830 7.07096 0.038466 0.020862 0.035141 9.78551 3.97830 2.24070 -0.038466 0.020862 -0.035141 21.38277 5.21452 4.65212 -0.028180 -0.015470 -0.002877 17.56348 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0.028600 20.99180 4.10682 3.74944 0.020490 0.036172 -0.012749 17.95445 4.10682 5.25283 -0.020490 0.036172 0.012749 7.97526 3.85039 5.40752 -0.020490 -0.036172 0.012749 11.01260 3.85039 3.90413 0.020490 -0.036172 -0.012749 20.78677 5.01782 5.98702 0.007626 0.024795 -0.005190 18.15948 5.01782 3.01525 -0.007626 0.024795 0.005190 8.18029 2.93939 3.16994 -0.007626 -0.024795 0.005190 10.80758 2.93939 6.14171 0.007626 -0.024795 -0.005190 20.93654 6.52683 4.06068 0.031583 -0.006229 -0.021484 18.00971 6.52683 4.94158 -0.031583 -0.006229 0.021484 8.03052 1.43038 5.09628 -0.031583 0.006229 0.021484 10.95734 1.43038 4.21538 0.031583 0.006229 -0.021484 20.37631 1.45475 8.76911 0.051533 -0.011855 0.021270 18.56994 1.45475 0.23316 -0.051533 -0.011855 -0.021270 8.59074 6.50246 0.38785 -0.051533 0.011855 -0.021270 10.39712 6.50246 8.92380 0.051533 0.011855 0.021270 21.34072 2.93621 1.11793 -0.000063 0.028565 0.031084 17.60553 2.93621 7.88433 0.000063 0.028565 -0.031084 7.62634 5.02100 8.03903 0.000063 -0.028565 -0.031084 11.36152 5.02100 1.27262 -0.000063 -0.028565 0.031084 22.86979 5.29439 4.77219 -0.070001 0.021806 -0.037091 16.07646 5.29439 4.23007 0.070001 0.021806 0.037091 6.09727 2.66282 4.38477 0.070001 -0.021806 0.037091 12.89060 2.66282 4.92689 -0.070001 -0.021806 -0.037091 3.39121 2.66760 0.07535 0.011132 -0.023746 -0.016464 15.59666 2.66760 9.23631 -0.011132 -0.023746 0.016464 25.57585 5.28961 9.08161 -0.011132 0.023746 0.016464 13.37040 5.28961 -0.07935 0.011132 0.023746 -0.016464 0.88437 0.00000 1.85868 -0.021197 -0.000000 0.076339 18.10350 0.00000 7.45298 0.021197 -0.000000 -0.076339 10.02984 0.00000 6.61440 -0.043736 -0.000000 -0.021803 8.95802 0.00000 2.69725 0.043736 -0.000000 0.021803 3.63233 2.68525 6.08057 0.018994 0.047080 0.013479 15.35553 2.68525 3.23108 -0.018994 0.047080 -0.013479 25.33473 5.27196 3.07639 -0.018994 -0.047080 -0.013479 13.61152 5.27196 5.92588 0.018994 -0.047080 0.013479 20.50700 5.80131 1.41626 -0.013492 -0.038079 -0.002104 18.43925 5.80131 7.58600 0.013492 -0.038079 0.002104 8.46006 2.15591 7.74070 0.013492 0.038079 0.002104 10.52780 2.15591 1.57096 -0.013492 0.038079 -0.002104 19.79868 2.12025 6.18250 -0.022536 0.029802 -0.040632 19.14757 2.12025 2.81977 0.022536 0.029802 0.040632 9.16838 5.83696 2.97446 0.022536 -0.029802 0.040632 9.81948 5.83696 6.33719 -0.022536 -0.029802 -0.040632 3.60453 2.98162 3.17040 -0.004693 0.000704 -0.004526 15.38333 2.98162 6.14125 0.004693 0.000704 0.004526 25.36253 4.97559 5.98656 0.004693 -0.000704 0.004526 13.58372 4.97559 3.01570 -0.004693 -0.000704 -0.004526 12.26006 0.00000 7.97479 -0.001058 -0.000000 -0.004405 6.72781 0.00000 1.33686 0.001058 -0.000000 0.004405 1.86330 0.00000 1.97738 -0.065985 -0.000000 0.011308 17.12457 0.00000 7.33428 0.065985 -0.000000 -0.011308 0.51012 0.00000 2.75445 -0.049990 -0.000000 0.054929 18.47774 0.00000 6.55721 0.049990 -0.000000 -0.054929 10.93444 0.00000 7.03860 -0.001228 -0.000000 0.015469 8.05342 0.00000 2.27305 0.001228 -0.000000 -0.015469 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-0.000895 18.51556 1.99969 3.55178 -0.065117 0.019328 0.000895 8.53637 5.95753 3.70648 -0.065117 -0.019328 0.000895 10.45150 5.95753 5.60518 0.065117 -0.019328 -0.000895 20.17398 1.65548 6.97129 -0.033356 0.013530 0.003448 18.77227 1.65548 2.03097 0.033356 0.013530 -0.003448 8.79308 6.30173 2.18567 0.033356 -0.013530 -0.003448 10.19478 6.30173 7.12599 -0.033356 -0.013530 0.003448 3.70363 2.00406 3.05825 0.014033 -0.016038 0.023959 15.28424 2.00406 6.25341 -0.014033 -0.016038 -0.023959 25.26343 5.95315 6.09871 -0.014033 0.016038 -0.023959 13.68282 5.95315 2.90355 0.014033 0.016038 0.023959 22.71512 3.18827 2.40231 -0.003540 0.028070 -0.014194 16.23113 3.18827 6.59995 0.003540 0.028070 0.014194 6.25193 4.76894 6.75465 0.003540 -0.028070 0.014194 12.73593 4.76894 2.55701 -0.003540 -0.028070 -0.014194 13.20897 0.00000 7.68402 -0.025787 -0.000000 -0.025718 5.77889 0.00000 1.62764 0.025787 -0.000000 0.025718 12.24454 0.00000 8.95587 -0.046932 -0.000000 -0.013559 6.74333 0.00000 0.35578 0.046932 -0.000000 0.013559 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2710083671 eV energy without entropy= -689.2710083671 energy(sigma->0) = -689.27100837 d Force = 0.5636034E-02[ 0.372E-02, 0.755E-02] d Energy = 0.5566114E-02 0.699E-04 d Force = 0.6651248E+00[ 0.653E+00, 0.677E+00] d Ewald = 0.1321526E+00 0.533E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005566 1 .order -0.005575 -0.007484 -0.003666 (g-gl).g = 0.305E-01 g.g = 0.365E-01 gl.gl = 0.599E-01 g(Force) = 0.363E-01 g(Stress)= 0.185E-03 ortho =-0.331E-02 gamma = 0.50886 trial = 0.21512 opt step = 0.42166 (harmonic = 0.42166) maximal distance =0.01334855 next E = -689.272777 (d E = -0.00733) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1464078E-02 (-0.8802710E-01) number of electron 559.9999987 magnetization augmentation part 35.1033636 magnetization free energy = -0.676911149295E+03 energy without entropy= -0.676911149295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1838973E-02 (-0.2098243E-02) number of electron 559.9999987 magnetization augmentation part 35.1021629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.676912988268E+03 energy without entropy= -0.676912988268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1323169E-03 (-0.4374164E-04) number of electron 559.9999987 magnetization augmentation part 35.1022862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 1.0704 1.8121 free energy = -0.676912855951E+03 energy without entropy= -0.676912855951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2346044E-04 (-0.2780630E-04) number of electron 559.9999987 magnetization augmentation part 35.1022694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 2.2162 1.0020 1.0020 free energy = -0.676912832490E+03 energy without entropy= -0.676912832490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8636998E-06 (-0.5337545E-05) number of electron 559.9999987 magnetization augmentation part 35.1022694 magnetization free energy = -0.676912833354E+03 energy without entropy= -0.676912833354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5703 2 -35.5703 3 -35.2224 4 -35.2224 5 -35.0590 6 -35.0590 7 -35.0590 8 -35.0590 9 -39.0941 10 -39.1382 11 -39.0344 12 -39.0343 13 -39.0739 14 -39.0739 15 -39.0739 16 -39.0739 17 -95.1302 18 -95.1302 19 -95.1302 20 -95.1302 21 -94.8690 22 -94.8690 23 -94.8690 24 -94.8690 25 -93.9051 26 -93.9051 27 -93.3991 28 -93.3991 29 -93.2192 30 -93.2192 31 -93.2192 32 -93.2192 33 -74.4268 34 -74.4268 35 -74.4268 36 -74.4268 37 -74.6305 38 -74.6305 39 -74.6305 40 -74.6305 41 -74.6084 42 -74.6084 43 -74.6084 44 -74.6084 45 -74.7934 46 -74.7934 47 -74.7934 48 -74.7934 49 -74.6193 50 -74.6193 51 -74.6193 52 -74.6193 53 -74.5098 54 -74.5098 55 -74.5098 56 -74.5098 57 -74.7044 58 -74.7044 59 -74.7044 60 -74.7044 61 -74.1919 62 -74.1919 63 -74.1919 64 -74.1919 65 -75.1185 66 -75.1185 67 -74.7768 68 -74.7768 69 -75.0627 70 -75.0627 71 -75.0627 72 -75.0627 73 -74.8980 74 -74.8980 75 -74.8980 76 -74.8980 77 -75.2514 78 -75.2514 79 -75.2514 80 -75.2514 81 -75.1333 82 -75.1333 83 -75.1333 84 -75.1333 85 -74.9401 86 -74.9401 87 -38.6141 88 -38.6141 89 -39.0364 90 -39.0364 91 -37.9251 92 -37.9251 93 -38.8428 94 -38.8428 95 -38.2131 96 -38.2131 97 -38.2131 98 -38.2131 99 -38.5233 100 -38.5233 101 -38.5233 102 -38.5233 103 -38.3418 104 -38.3417 105 -38.3418 106 -38.3417 107 -38.5187 108 -38.5187 109 -38.5187 110 -38.5187 111 -39.0158 112 -39.0158 113 -39.0158 114 -39.0158 115 -38.6547 116 -38.6547 117 -38.6547 118 -38.6547 119 -38.6440 120 -38.6440 121 -38.6440 122 -38.6440 123 -38.5014 124 -38.5014 125 -38.5014 126 -38.5014 127 -38.4569 128 -38.4569 129 -38.6120 130 -38.6120 E-fermi : -0.1268 XC(G=0): -8.5399 alpha+bet : -7.7223 Fermi energy: -0.1268152088 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2857 2.00000 2 -28.2856 2.00000 3 -27.9538 2.00000 4 -27.9537 2.00000 5 -27.7878 2.00000 6 -27.7877 2.00000 7 -27.7807 2.00000 8 -27.7806 2.00000 9 -23.5491 2.00000 10 -23.5403 2.00000 11 -23.4875 2.00000 12 -23.4845 2.00000 13 -23.2666 2.00000 14 -23.2607 2.00000 15 -23.2035 2.00000 16 -23.1988 2.00000 17 -20.0204 2.00000 18 -19.9952 2.00000 19 -19.9589 2.00000 20 -19.9431 2.00000 21 -19.9049 2.00000 22 -19.8888 2.00000 23 -19.8451 2.00000 24 -19.8376 2.00000 25 -19.8155 2.00000 26 -19.8080 2.00000 27 -19.7827 2.00000 28 -19.7644 2.00000 29 -19.7095 2.00000 30 -19.6918 2.00000 31 -19.6775 2.00000 32 -19.6658 2.00000 33 -19.6648 2.00000 34 -19.6569 2.00000 35 -19.6326 2.00000 36 -19.6276 2.00000 37 -19.3990 2.00000 38 -19.3667 2.00000 39 -19.3220 2.00000 40 -19.3198 2.00000 41 -19.3151 2.00000 42 -19.3148 2.00000 43 -19.3092 2.00000 44 -19.2848 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4.76850 2.55635 0.017389 -0.023458 -0.001640 13.20777 0.00000 7.68342 -0.083754 0.000000 -0.012403 5.77952 0.00000 1.62893 0.083754 0.000000 0.012403 12.24307 0.00000 8.95574 -0.051155 -0.000000 -0.004315 6.74422 0.00000 0.35661 0.051155 0.000000 0.004315 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2727625112 eV energy without entropy= -689.2727625112 energy(sigma->0) = -689.27276251 d Force = 0.1823678E-02[ 0.711E-04, 0.358E-02] d Energy = 0.1754144E-02 0.695E-04 d Force = 0.6165406E+00[ 0.606E+00, 0.627E+00] d Ewald = 0.1044587E+00 0.512E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5651871E-03 (-0.3401535E-01) number of electron 559.9999987 magnetization augmentation part 35.0978434 magnetization free energy = -0.676913397677E+03 energy without entropy= -0.676913397677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5081211E-03 (-0.8035281E-03) number of electron 559.9999987 magnetization augmentation part 35.1054164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 1.0674 free energy = -0.676913905799E+03 energy without entropy= -0.676913905799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6314398E-04 (-0.2555276E-04) number of electron 559.9999987 magnetization augmentation part 35.1078245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 1.0567 1.8541 free energy = -0.676913842655E+03 energy without entropy= -0.676913842655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5799149E-05 (-0.9998402E-05) number of electron 559.9999987 magnetization augmentation part 35.1078245 magnetization free energy = -0.676913836855E+03 energy without entropy= -0.676913836855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5675 2 -35.5675 3 -35.2201 4 -35.2201 5 -35.0579 6 -35.0579 7 -35.0579 8 -35.0579 9 -39.0931 10 -39.1407 11 -39.0323 12 -39.0323 13 -39.0682 14 -39.0682 15 -39.0682 16 -39.0682 17 -95.1253 18 -95.1253 19 -95.1253 20 -95.1253 21 -94.8688 22 -94.8688 23 -94.8688 24 -94.8688 25 -93.9020 26 -93.9020 27 -93.3980 28 -93.3980 29 -93.2190 30 -93.2190 31 -93.2190 32 -93.2190 33 -74.4250 34 -74.4250 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8.95980 0.00000 2.69542 -0.012543 0.000000 -0.018490 3.63241 2.68650 6.07945 -0.010473 -0.052367 0.029956 15.35164 2.68650 3.23266 0.010473 -0.052367 -0.029956 25.32854 5.27143 3.07855 0.010473 0.052367 -0.029956 13.60931 5.27143 5.92535 -0.010473 0.052367 0.029956 20.50128 5.80165 1.41418 0.038913 -0.010156 0.025934 18.43656 5.80165 7.58972 -0.038913 -0.010156 -0.025934 8.45967 2.15628 7.74383 -0.038913 0.010156 -0.025934 10.52439 2.15628 1.56829 0.038913 0.010156 0.025934 19.79680 2.12341 6.18442 0.017757 -0.007055 -0.028932 19.14105 2.12341 2.81948 -0.017757 -0.007055 0.028932 9.16415 5.83452 2.97359 -0.017757 0.007055 0.028932 9.81990 5.83452 6.33853 0.017757 0.007055 -0.028932 3.60358 2.98277 3.17014 -0.008569 -0.003468 -0.010533 15.38047 2.98277 6.14198 0.008569 -0.003468 0.010533 25.35737 4.97516 5.98787 0.008569 0.003468 0.010533 13.58048 4.97516 3.01603 -0.008569 0.003468 -0.010533 12.25476 0.00000 7.97402 0.024481 0.000000 -0.007285 6.72929 0.00000 1.33810 -0.024481 0.000000 0.007285 1.86005 0.00000 1.98486 -0.055764 0.000000 0.015565 17.12400 0.00000 7.32726 0.055764 0.000000 -0.015565 0.49913 0.00000 2.75115 -0.042305 0.000000 0.075550 18.48492 0.00000 6.56096 0.042305 0.000000 -0.075550 10.93097 0.00000 7.04088 -0.056517 0.000000 -0.014757 8.05308 0.00000 2.27124 0.056517 0.000000 0.014757 9.41252 0.00000 7.37203 -0.000020 0.000000 -0.015176 9.57153 0.00000 1.94008 0.000020 0.000000 0.015176 4.23020 2.38252 6.83101 -0.005291 0.019615 -0.020835 14.75385 2.38252 2.48110 0.005291 0.019615 0.020835 24.73075 5.57541 2.32699 0.005291 -0.019615 0.020835 14.20710 5.57541 6.67691 -0.005291 -0.019615 -0.020835 3.09229 1.89263 5.82404 0.012654 0.048710 0.016336 15.89176 1.89263 3.48808 -0.012654 0.048710 -0.016336 25.86866 6.06529 3.33397 -0.012654 -0.048710 -0.016336 13.06919 6.06529 5.66993 0.012654 -0.048710 0.016336 21.36287 5.73124 0.93770 0.010172 0.006407 -0.018254 17.57498 5.73124 8.06620 -0.010172 0.006407 0.018254 7.59808 2.22669 8.22031 -0.010172 -0.006407 0.018254 11.38597 2.22669 1.09181 0.010172 -0.006407 -0.018254 20.75102 6.22459 2.27262 -0.073209 0.028646 0.006990 18.18683 6.22459 6.73128 0.073209 0.028646 -0.006990 8.20993 1.73334 6.88539 0.073209 -0.028646 -0.006990 10.77412 1.73334 2.42673 -0.073209 -0.028646 0.006990 20.42800 2.00385 5.45057 0.041143 0.025894 0.024366 18.50985 2.00385 3.55332 -0.041143 0.025894 -0.024366 8.53295 5.95408 3.70743 -0.041143 -0.025894 -0.024366 10.45110 5.95408 5.60468 0.041143 -0.025894 0.024366 20.17545 1.65828 6.97300 -0.055727 0.037650 -0.034863 18.76239 1.65828 2.03090 0.055727 0.037650 0.034863 8.78550 6.29965 2.18501 0.055727 -0.037650 0.034863 10.19856 6.29965 7.12711 -0.055727 -0.037650 -0.034863 3.70228 2.00510 3.05828 0.012095 -0.012000 0.024056 15.28177 2.00510 6.25384 -0.012095 -0.012000 -0.024056 25.25867 5.95282 6.09973 -0.012095 0.012000 -0.024056 13.67918 5.95282 2.90417 0.012095 0.012000 0.024056 22.71045 3.19043 2.40155 0.004597 0.023382 -0.007028 16.22740 3.19043 6.60235 -0.004597 0.023382 0.007028 6.25050 4.76750 6.75646 -0.004597 -0.023382 0.007028 12.73355 4.76750 2.55566 0.004597 -0.023382 -0.007028 13.20401 0.00000 7.68246 -0.044773 0.000000 -0.020077 5.78004 0.00000 1.62965 0.044773 0.000000 0.020077 12.23968 0.00000 8.95512 -0.045980 0.000000 -0.013441 6.74437 0.00000 0.35700 0.045980 0.000000 0.013441 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2768717787 eV energy without entropy= -689.2768717786 energy(sigma->0) = -689.27687178 d Force = 0.3826527E-02[ 0.319E-02, 0.446E-02] d Energy = 0.4109267E-02-0.283E-03 d Force =-0.9306588E+00[-0.933E+00,-0.929E+00] d Ewald = 0.5658849E+00-0.150E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004109 1 .order -0.004076 -0.004771 -0.003380 (g-gl).g = 0.164E-01 g.g = 0.186E-01 gl.gl = 0.365E-01 g(Force) = 0.172E-01 g(Stress)= 0.133E-02 ortho = 0.761E-04 gamma = 0.45049 trial = 0.25643 opt step = 0.87956 (harmonic = 0.87956) maximal distance =0.01542899 next E = -689.280946 (d E = -0.00818) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5417919E-02 (-0.2011796E+00) number of electron 559.9999988 magnetization augmentation part 35.0955317 magnetization free energy = -0.676908424736E+03 energy without entropy= -0.676908424736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2966275E-02 (-0.4731471E-02) number of electron 559.9999988 magnetization augmentation part 35.1137797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 1.0707 free energy = -0.676911391011E+03 energy without entropy= -0.676911391011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3710606E-03 (-0.1538294E-03) number of electron 559.9999988 magnetization augmentation part 35.1193787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 1.0546 1.8549 free energy = -0.676911019950E+03 energy without entropy= -0.676911019950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3705407E-04 (-0.6106700E-04) number of electron 559.9999988 magnetization augmentation part 35.1158850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 2.2705 1.0110 1.0110 free energy = -0.676910982896E+03 energy without entropy= -0.676910982896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1031264E-04 (-0.9025830E-05) number of electron 559.9999988 magnetization augmentation part 35.1155757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 2.3228 1.1608 1.1608 0.8886 free energy = -0.676910993208E+03 energy without entropy= -0.676910993208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.4031644E-05 (-0.2275891E-05) number of electron 559.9999988 magnetization augmentation part 35.1155757 magnetization free energy = -0.676910997240E+03 energy without entropy= -0.676910997240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5608 2 -35.5608 3 -35.2130 4 -35.2130 5 -35.0552 6 -35.0552 7 -35.0552 8 -35.0552 9 -39.0953 10 -39.1472 11 -39.0288 12 -39.0288 13 -39.0534 14 -39.0534 15 -39.0534 16 -39.0534 17 -95.1139 18 -95.1139 19 -95.1139 20 -95.1139 21 -94.8674 22 -94.8674 23 -94.8674 24 -94.8674 25 -93.8942 26 -93.8942 27 -93.3947 28 -93.3947 29 -93.2177 30 -93.2176 31 -93.2177 32 -93.2176 33 -74.4194 34 -74.4194 35 -74.4194 36 -74.4194 37 -74.6068 38 -74.6068 39 -74.6068 40 -74.6068 41 -74.5995 42 -74.5995 43 -74.5995 44 -74.5995 45 -74.7896 46 -74.7896 47 -74.7896 48 -74.7896 49 -74.6188 50 -74.6188 51 -74.6188 52 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XC(G=0): -8.5433 alpha+bet : -7.7289 Fermi energy: -0.2302345022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2762 2.00000 2 -28.2762 2.00000 3 -27.9446 2.00000 4 -27.9446 2.00000 5 -27.7839 2.00000 6 -27.7838 2.00000 7 -27.7768 2.00000 8 -27.7767 2.00000 9 -23.5586 2.00000 10 -23.5497 2.00000 11 -23.4968 2.00000 12 -23.4938 2.00000 13 -23.2771 2.00000 14 -23.2713 2.00000 15 -23.2144 2.00000 16 -23.2097 2.00000 17 -20.0219 2.00000 18 -19.9966 2.00000 19 -19.9580 2.00000 20 -19.9421 2.00000 21 -19.9008 2.00000 22 -19.8848 2.00000 23 -19.8448 2.00000 24 -19.8352 2.00000 25 -19.8110 2.00000 26 -19.8047 2.00000 27 -19.7914 2.00000 28 -19.7740 2.00000 29 -19.6810 2.00000 30 -19.6724 2.00000 31 -19.6697 2.00000 32 -19.6579 2.00000 33 -19.6514 2.00000 34 -19.6481 2.00000 35 -19.6273 2.00000 36 -19.6224 2.00000 37 -19.3954 2.00000 38 -19.3644 2.00000 39 -19.3206 2.00000 40 -19.3171 2.00000 41 -19.3113 2.00000 42 -19.3038 2.00000 43 -19.3026 2.00000 44 -19.2885 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6561518E-03 (-0.3131058E-01) number of electron 559.9999988 magnetization augmentation part 35.1106696 magnetization free energy = -0.676911649360E+03 energy without entropy= -0.676911649360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5178090E-03 (-0.7293124E-03) number of electron 559.9999988 magnetization augmentation part 35.1172141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 0.8845 free energy = -0.676912167169E+03 energy without entropy= -0.676912167169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4893154E-04 (-0.1556528E-04) number of electron 559.9999988 magnetization augmentation part 35.1180587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 1.0814 1.5987 free energy = -0.676912118238E+03 energy without entropy= -0.676912118238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9249030E-05 (-0.1047462E-04) number of electron 559.9999988 magnetization augmentation part 35.1171227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 2.0930 0.9792 0.9792 free energy = -0.676912108989E+03 energy without entropy= -0.676912108989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3310561E-05 (-0.1566971E-05) number of electron 559.9999988 magnetization augmentation part 35.1171227 magnetization free energy = -0.676912112299E+03 energy without entropy= -0.676912112299E+03 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6.74542 0.00000 0.35866 0.029532 0.000000 0.019049 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2854651523 eV energy without entropy= -689.2854651523 energy(sigma->0) = -689.28546515 d Force = 0.3921539E-02[ 0.352E-02, 0.432E-02] d Energy = 0.3904994E-02 0.165E-04 d Force = 0.1642659E+01[ 0.164E+01, 0.164E+01] d Ewald = 0.2914883E+01-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003905 1 .order -0.003908 -0.004314 -0.003503 (g-gl).g = 0.279E-01 g.g = 0.286E-01 gl.gl = 0.186E-01 g(Force) = 0.280E-01 g(Stress)= 0.652E-03 ortho = 0.145E-02 gamma = 1.50141 trial = 0.14016 opt step = 0.56066 (harmonic = 0.74511) maximal distance =0.01416811 next E = -689.293028 (d E = -0.01147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5545656E-02 (-0.2815653E+00) number of electron 559.9999989 magnetization augmentation part 35.1037466 magnetization free energy = -0.676906563332E+03 energy without entropy= -0.676906563332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4630153E-02 (-0.6582491E-02) number of electron 559.9999989 magnetization augmentation part 35.1237913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 0.8809 free energy = -0.676911193485E+03 energy without entropy= -0.676911193485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4470225E-03 (-0.1385273E-03) number of electron 559.9999989 magnetization augmentation part 35.1261902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 1.0904 1.5717 free energy = -0.676910746463E+03 energy without entropy= -0.676910746463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1005400E-03 (-0.9529414E-04) number of electron 559.9999989 magnetization augmentation part 35.1232998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 2.0667 0.9789 0.9789 free energy = -0.676910645923E+03 energy without entropy= -0.676910645923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1603927E-04 (-0.1506623E-04) number of electron 559.9999989 magnetization augmentation part 35.1230207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 2.3045 0.8978 1.0837 1.0837 free energy = -0.676910661962E+03 energy without entropy= -0.676910661962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6030088E-05 (-0.3084804E-05) number of electron 559.9999989 magnetization augmentation part 35.1230207 magnetization free energy = -0.676910667992E+03 energy without entropy= -0.676910667992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5441 2 -35.5441 3 -35.1971 4 -35.1971 5 -35.0488 6 -35.0488 7 -35.0488 8 -35.0488 9 -39.0886 10 -39.1493 11 -39.0192 12 -39.0192 13 -39.0444 14 -39.0444 15 -39.0444 16 -39.0444 17 -95.1121 18 -95.1121 19 -95.1121 20 -95.1121 21 -94.8690 22 -94.8690 23 -94.8690 24 -94.8690 25 -93.8950 26 -93.8950 27 -93.3772 28 -93.3772 29 -93.2080 30 -93.2080 31 -93.2080 32 -93.2080 33 -74.4207 34 -74.4207 35 -74.4207 36 -74.4207 37 -74.6105 38 -74.6105 39 -74.6105 40 -74.6105 41 -74.6067 42 -74.6067 43 -74.6067 44 -74.6067 45 -74.7834 46 -74.7834 47 -74.7834 48 -74.7834 49 -74.6188 50 -74.6188 51 -74.6188 52 -74.6188 53 -74.5246 54 -74.5246 55 -74.5246 56 -74.5246 57 -74.6708 58 -74.6708 59 -74.6708 60 -74.6708 61 -74.1885 62 -74.1885 63 -74.1885 64 -74.1885 65 -75.1237 66 -75.1237 67 -74.7801 68 -74.7801 69 -75.0567 70 -75.0567 71 -75.0567 72 -75.0567 73 -74.8725 74 -74.8725 75 -74.8725 76 -74.8725 77 -75.2504 78 -75.2504 79 -75.2504 80 -75.2504 81 -75.1164 82 -75.1164 83 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7.9757 0.00000 316 7.9885 0.00000 317 8.0006 0.00000 318 8.0056 0.00000 319 8.0213 0.00000 320 8.0594 0.00000 321 8.0747 0.00000 322 8.1359 0.00000 323 8.1528 0.00000 324 8.2122 0.00000 325 8.2616 0.00000 326 8.2827 0.00000 327 8.2991 0.00000 328 8.3511 0.00000 329 8.4083 0.00000 330 8.4515 0.00000 331 8.4597 0.00000 332 8.4763 0.00000 333 8.5147 0.00000 334 8.5309 0.00000 335 8.5349 0.00000 336 8.5399 0.00000 337 8.6108 0.00000 338 8.6160 0.00000 339 8.7036 0.00000 340 8.7091 0.00000 341 8.7438 0.00000 342 8.7521 0.00000 343 8.7852 0.00000 344 8.7915 0.00000 345 8.8267 0.00000 346 8.8584 0.00000 347 8.8736 0.00000 348 8.9066 0.00000 349 8.9599 0.00000 350 9.0198 0.00000 351 9.0458 0.00000 352 9.0609 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2598 2.00000 2 -28.2598 2.00000 3 -27.9293 2.00000 4 -27.9293 2.00000 5 -27.7776 2.00000 6 -27.7776 2.00000 7 -27.7706 2.00000 8 -27.7706 2.00000 9 -23.5469 2.00000 10 -23.5395 2.00000 11 -23.4856 2.00000 12 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2925343 Edisp (eV): -12.38168 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.68007 1133.68007 1133.68007 Ewald -5251.70828 -8317.14852 -7044.04954 0.00000 -0.00000 399.05079 Hartree 5983.30807 3937.27400 4446.22699 -0.00001 -0.00002 276.30932 E(xc) -2509.02282 -2513.79696 -2509.50646 0.00008 0.00001 1.18367 Local -8997.17949 -4108.17620 -5645.60127 0.00066 0.00003 -655.22794 n-local -685.61947 -695.52784 -684.09554 0.00306 -0.00137 -2.42323 augment 157.75121 171.50373 155.03993 -0.00040 -0.00023 -0.50272 Kinetic 10183.75649 10408.11887 10162.28486 0.06686 0.00018 -18.00449 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.04247 -15.17474 -13.81822 -0.00000 0.00000 0.46701 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2923474594 eV energy without entropy= -689.2923474594 energy(sigma->0) = -689.29234746 d Force = 0.6994692E-02[ 0.343E-02, 0.106E-01] d Energy = 0.6882307E-02 0.112E-03 d Force = 0.4913791E+01[ 0.490E+01, 0.492E+01] d Ewald = 0.8732813E+01-0.382E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3740823E-02 (-0.5569917E-01) number of electron 559.9999989 magnetization augmentation part 35.1166477 magnetization free energy = -0.676906921140E+03 energy without entropy= -0.676906921140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9171324E-03 (-0.1306067E-02) number of electron 559.9999989 magnetization augmentation part 35.1254843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 0.8840 free energy = -0.676907838272E+03 energy without entropy= -0.676907838272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8976550E-04 (-0.2792387E-04) number of electron 559.9999989 magnetization augmentation part 35.1266155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 1.0995 1.5463 free energy = -0.676907748507E+03 energy without entropy= -0.676907748507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1911040E-04 (-0.1838891E-04) number of electron 559.9999989 magnetization augmentation part 35.1253547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.0762 0.9815 0.9815 free energy = -0.676907729396E+03 energy without entropy= -0.676907729396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.4701702E-05 (-0.2878779E-05) number of electron 559.9999989 magnetization augmentation part 35.1253547 magnetization free energy = -0.676907734098E+03 energy without entropy= -0.676907734098E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5378 2 -35.5378 3 -35.1911 4 -35.1911 5 -35.0463 6 -35.0463 7 -35.0463 8 -35.0463 9 -39.0869 10 -39.1500 11 -39.0158 12 -39.0158 13 -39.0418 14 -39.0418 15 -39.0418 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in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.97584 1133.97584 1133.97584 Ewald -5255.35071 -8316.87845 -7044.55163 -0.00000 0.00000 396.23380 Hartree 5981.29385 3937.02896 4445.38299 -0.00001 -0.00002 274.84197 E(xc) -2509.06901 -2513.84010 -2509.55592 0.00008 0.00001 1.17819 Local -8992.10718 -4108.31629 -5644.19980 0.00065 0.00003 -651.28033 n-local -685.73603 -695.59021 -684.19672 0.00306 -0.00132 -2.43817 augment 157.76721 171.51080 155.04175 -0.00042 -0.00023 -0.47851 Kinetic 10184.13665 10408.27406 10162.30601 0.06693 0.00018 -17.54999 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.03504 -15.16221 -13.81414 -0.00000 0.00000 0.46737 ------------------------------------------------------------------------------------- Total 0.87560 1.00241 0.38838 0.00000 0.00000 0.97433 in kB 0.92128 1.05471 0.40865 0.00000 0.00000 1.02517 external pressure = 0.79 kB Pullay 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2.00579 3.05973 -0.009942 -0.006072 0.011821 15.26937 2.00579 6.25171 0.009942 -0.006072 -0.011821 25.23691 5.95021 6.09965 0.009942 0.006072 -0.011821 13.66630 5.95021 2.90766 -0.009942 0.006072 0.011821 22.69061 3.19634 2.39942 0.030070 -0.009816 0.012965 16.21259 3.19634 6.60789 -0.030070 -0.009816 -0.012965 6.24505 4.75966 6.75996 -0.030070 0.009816 -0.012965 12.72308 4.75966 2.55149 0.030070 0.009816 0.012965 13.18468 0.00000 7.67495 0.017005 -0.000000 -0.007910 5.78346 0.00000 1.63650 -0.017005 -0.000000 0.007910 12.21975 0.00000 8.94964 -0.012042 -0.000000 0.058686 6.74838 0.00000 0.36181 0.012042 -0.000000 -0.058686 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2930910118 eV energy without entropy= -689.2930910118 energy(sigma->0) = -689.29309101 d Force = 0.8334945E-03[ 0.143E-03, 0.152E-02] d Energy = 0.7435524E-03 0.899E-04 d Force = 0.2177559E+01[ 0.218E+01, 0.218E+01] d Ewald = 0.3874530E+01-0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1196165E-02 (-0.7121854E-01) number of electron 559.9999989 magnetization augmentation part 35.1158432 magnetization free energy = -0.676908925561E+03 energy without entropy= -0.676908925561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1308176E-02 (-0.1690627E-02) number of electron 559.9999989 magnetization augmentation part 35.1217201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8435 0.8435 free energy = -0.676910233737E+03 energy without entropy= -0.676910233737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9195774E-04 (-0.3322199E-04) number of electron 559.9999989 magnetization augmentation part 35.1215825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 1.0403 1.8694 free energy = -0.676910141779E+03 energy without entropy= -0.676910141779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1879562E-04 (-0.2821246E-04) number of electron 559.9999989 magnetization augmentation part 35.1201501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 2.2718 0.9606 0.9606 free energy = -0.676910122983E+03 energy without entropy= -0.676910122983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3992260E-05 (-0.5076223E-05) number of electron 559.9999989 magnetization augmentation part 35.1201501 magnetization free energy = -0.676910126976E+03 energy without entropy= -0.676910126976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5341 2 -35.5341 3 -35.1878 4 -35.1878 5 -35.0458 6 -35.0458 7 -35.0458 8 -35.0458 9 -39.0805 10 -39.1489 11 -39.0141 12 -39.0141 13 -39.0373 14 -39.0373 15 -39.0373 16 -39.0373 17 -95.1123 18 -95.1123 19 -95.1123 20 -95.1123 21 -94.8708 22 -94.8708 23 -94.8708 24 -94.8708 25 -93.8946 26 -93.8946 27 -93.3705 28 -93.3705 29 -93.2037 30 -93.2037 31 -93.2037 32 -93.2037 33 -74.4232 34 -74.4232 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0.560E-06 0.798E+02 0.137E+02 -.568E-12 -.880E+02 -.370E+00 0.000E+00 0.817E+01 0.292E-03 -.294E-07 0.336E-03 ----------------------------------------------------------------------------------------------- -.431E-10 -.813E-10 0.317E-10 -.240E-12 -.226E-13 -.142E-13 -.178E-13 0.142E-13 0.888E-14 -.106E-10 -.393E-11 0.214E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45641 0.00000 3.87160 -0.011100 0.000000 -0.017489 5.51123 0.00000 5.44130 0.011100 0.000000 0.017489 2.86595 0.00000 8.78770 0.026792 0.000000 0.039386 16.10169 0.00000 0.52521 -0.026792 0.000000 -0.039386 23.04215 4.88307 7.72952 -0.023662 0.011787 -0.006055 15.85890 4.88307 1.28155 0.023662 0.011787 0.006055 5.89220 3.07311 1.43247 0.023662 -0.011787 0.006055 13.07544 3.07311 7.88044 -0.023662 -0.011787 -0.006055 9.48382 0.00000 4.65645 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.50047 3.97809 4.73191 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20.36365 1.45469 8.77576 -0.036237 -0.039972 0.049447 18.53740 1.45469 0.23531 0.036237 -0.039972 -0.049447 8.57070 6.50149 0.38622 0.036237 0.039972 -0.049447 10.39694 6.50149 8.92668 -0.036237 0.039972 0.049447 21.31866 2.94477 1.12942 0.028504 -0.033801 0.010111 17.58239 2.94477 7.88165 -0.028504 -0.033801 -0.010111 7.61569 5.01141 8.03257 -0.028504 0.033801 -0.010111 11.35195 5.01141 1.28034 0.028504 0.033801 0.010111 22.83728 5.29524 4.77317 0.024947 0.003314 0.006194 16.06376 5.29524 4.23790 -0.024947 0.003314 -0.006194 6.09706 2.66093 4.38882 -0.024947 -0.003314 -0.006194 12.87058 2.66093 4.92409 0.024947 -0.003314 0.006194 3.39308 2.66839 0.07158 0.018240 0.011992 0.051918 15.57456 2.66839 9.24133 -0.018240 0.011992 -0.051918 25.54126 5.28779 9.09041 -0.018240 -0.011992 -0.051918 13.35979 5.28779 -0.07934 0.018240 -0.011992 0.051918 0.86834 0.00000 1.86763 0.051291 0.000000 -0.023252 18.09930 0.00000 7.44527 -0.051291 0.000000 0.023252 10.00664 0.00000 6.62369 -0.049394 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16.21168 3.19760 6.61017 -0.033495 -0.015621 -0.015497 6.24498 4.75857 6.76109 -0.033495 0.015621 -0.015497 12.72266 4.75857 2.55182 0.033495 0.015621 0.015497 13.18329 0.00000 7.67451 -0.002023 0.000000 -0.000675 5.78435 0.00000 1.63839 0.002023 0.000000 0.000675 12.21772 0.00000 8.95009 -0.008386 0.000000 0.031308 6.74992 0.00000 0.36282 0.008386 0.000000 -0.031308 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2975388069 eV energy without entropy= -689.2975388069 energy(sigma->0) = -689.29753881 d Force = 0.4267553E-02[ 0.360E-02, 0.494E-02] d Energy = 0.4447795E-02-0.180E-03 d Force = 0.5111874E+01[ 0.511E+01, 0.512E+01] d Ewald = 0.5984343E+01-0.872E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004448 1 .order -0.004440 -0.005083 -0.003797 (g-gl).g = 0.326E-01 g.g = 0.278E-01 gl.gl = 0.286E-01 g(Force) = 0.264E-01 g(Stress)= 0.142E-02 ortho = 0.211E-03 gamma = 1.13815 trial = 0.18145 opt step = 0.71725 (harmonic = 0.71725) maximal distance =0.02254763 next E = -689.303138 (d E = -0.01005) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1077397E-01 (-0.6207481E+00) number of electron 559.9999991 magnetization augmentation part 35.0929845 magnetization free energy = -0.676899349010E+03 energy without entropy= -0.676899349010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1140045E-01 (-0.1479597E-01) number of electron 559.9999991 magnetization augmentation part 35.1108378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8264 0.8264 free energy = -0.676910749464E+03 energy without entropy= -0.676910749464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7978064E-03 (-0.2868306E-03) number of electron 559.9999991 magnetization augmentation part 35.1102106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 1.0433 1.8544 free energy = -0.676909951658E+03 energy without entropy= -0.676909951658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2052204E-03 (-0.2499423E-03) number of electron 559.9999991 magnetization augmentation part 35.1058326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.2656 0.9560 0.9560 free energy = -0.676909746437E+03 energy without entropy= -0.676909746437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2086400E-04 (-0.4620984E-04) number of electron 559.9999991 magnetization augmentation part 35.1063061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 2.5702 1.0318 1.0318 0.8468 free energy = -0.676909767301E+03 energy without entropy= -0.676909767301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3924972E-05 (-0.9580143E-05) number of electron 559.9999991 magnetization augmentation part 35.1063061 magnetization free energy = -0.676909771226E+03 energy without entropy= -0.676909771226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5255 2 -35.5255 3 -35.1800 4 -35.1800 5 -35.0455 6 -35.0455 7 -35.0455 8 -35.0455 9 -39.0592 10 -39.1444 11 -39.0098 12 -39.0098 13 -39.0225 14 -39.0225 15 -39.0225 16 -39.0225 17 -95.1131 18 -95.1131 19 -95.1131 20 -95.1131 21 -94.8742 22 -94.8742 23 -94.8742 24 -94.8742 25 -93.8943 26 -93.8943 27 -93.3692 28 -93.3692 29 -93.2021 30 -93.2021 31 -93.2021 32 -93.2021 33 -74.4263 34 -74.4263 35 -74.4263 36 -74.4263 37 -74.6045 38 -74.6045 39 -74.6045 40 -74.6045 41 -74.5991 42 -74.5991 43 -74.5991 44 -74.5991 45 -74.7680 46 -74.7680 47 -74.7680 48 -74.7680 49 -74.6185 50 -74.6185 51 -74.6185 52 -74.6185 53 -74.5180 54 -74.5180 55 -74.5180 56 -74.5180 57 -74.6762 58 -74.6762 59 -74.6762 60 -74.6762 61 -74.2017 62 -74.2017 63 -74.2017 64 -74.2017 65 -75.1197 66 -75.1197 67 -74.7704 68 -74.7704 69 -75.0529 70 -75.0529 71 -75.0529 72 -75.0529 73 -74.8540 74 -74.8540 75 -74.8540 76 -74.8540 77 -75.2504 78 -75.2504 79 -75.2504 80 -75.2504 81 -75.1009 82 -75.1009 83 -75.1009 84 -75.1009 85 -74.9648 86 -74.9648 87 -38.6216 88 -38.6216 89 -38.9798 90 -38.9798 91 -37.9189 92 -37.9189 93 -38.8622 94 -38.8622 95 -38.2182 96 -38.2182 97 -38.2182 98 -38.2182 99 -38.5238 100 -38.5238 101 -38.5238 102 -38.5238 103 -38.3032 104 -38.3032 105 -38.3032 106 -38.3032 107 -38.4912 108 -38.4912 109 -38.4912 110 -38.4912 111 -39.0187 112 -39.0188 113 -39.0187 114 -39.0188 115 -38.6726 116 -38.6726 117 -38.6726 118 -38.6726 119 -38.6106 120 -38.6106 121 -38.6106 122 -38.6106 123 -38.4548 124 -38.4548 125 -38.4548 126 -38.4548 127 -38.4887 128 -38.4887 129 -38.6202 130 -38.6202 E-fermi : -0.1080 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4.75538 2.55279 0.043359 0.032912 0.023056 13.17920 0.00000 7.67322 -0.058554 0.000000 0.020686 5.78700 0.00000 1.64399 0.058554 0.000000 -0.020686 12.21174 0.00000 8.95141 0.002323 0.000000 -0.049623 6.75445 0.00000 0.36580 -0.002323 -0.000000 0.049623 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3031609314 eV energy without entropy= -689.3031609314 energy(sigma->0) = -689.30316093 d Force = 0.4708703E-02[-0.120E-02, 0.106E-01] d Energy = 0.5622124E-02-0.913E-03 d Force = 0.1504569E+02[ 0.150E+02, 0.151E+02] d Ewald = 0.1762749E+02-0.258E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6609355E-03 (-0.1762084E+00) number of electron 559.9999991 magnetization augmentation part 35.0965554 magnetization free energy = -0.676909106366E+03 energy without entropy= -0.676909106366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3052926E-02 (-0.4230913E-02) number of electron 559.9999991 magnetization augmentation part 35.1078371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9668 0.9668 free energy = -0.676912159291E+03 energy without entropy= -0.676912159291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2800272E-03 (-0.1141461E-03) number of electron 559.9999991 magnetization augmentation part 35.1100381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 1.0626 1.6383 free energy = -0.676911879264E+03 energy without entropy= -0.676911879264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6439640E-04 (-0.5385346E-04) number of electron 559.9999991 magnetization augmentation part 35.1088529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 2.1385 0.9792 0.9792 free energy = -0.676911814868E+03 energy without entropy= -0.676911814868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6392867E-05 (-0.8230229E-05) number of electron 559.9999991 magnetization augmentation part 35.1088529 magnetization free energy = -0.676911821261E+03 energy without entropy= -0.676911821261E+03 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-.117E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45252 0.00000 3.87770 -0.006485 -0.000000 -0.020876 5.51465 0.00000 5.44218 0.006485 -0.000000 0.020876 2.87621 0.00000 8.79655 0.020921 -0.000000 0.031800 16.09097 0.00000 0.52333 -0.020921 -0.000000 -0.031800 23.03606 4.88549 7.73820 -0.021635 0.011394 -0.009131 15.85787 4.88549 1.29216 0.021635 0.011394 0.009131 5.89449 3.07137 1.43692 0.021635 -0.011394 0.009131 13.07268 3.07137 7.88296 -0.021635 -0.011394 -0.009131 9.48359 0.00000 4.65994 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.50190 3.97843 4.73232 0.000000 -0.000000 -0.000000 14.46528 3.97843 4.58756 0.000000 -0.000000 -0.000000 19.72928 3.98312 2.08804 0.027344 0.025134 0.038035 19.16465 3.98312 6.94233 -0.027344 0.025134 -0.038035 9.20128 3.97374 7.08708 -0.027344 -0.025134 -0.038035 9.76590 3.97374 2.23280 0.027344 -0.025134 0.038035 21.34625 5.21866 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-0.014770 20.42571 2.02868 5.46451 0.035788 0.024569 0.006512 18.46822 2.02868 3.56586 -0.035788 0.024569 -0.006512 8.50484 5.92818 3.71061 -0.035788 -0.024569 -0.006512 10.46233 5.92818 5.60927 0.035788 -0.024569 0.006512 20.17014 1.67691 6.98274 -0.039869 -0.010644 -0.028175 18.72379 1.67691 2.04763 0.039869 -0.010644 0.028175 8.76041 6.27995 2.19238 0.039869 0.010644 0.028175 10.20676 6.27995 7.12750 -0.039869 0.010644 -0.028175 3.69808 2.00722 3.06378 -0.030212 0.026457 0.003572 15.26909 2.00722 6.25610 0.030212 0.026457 -0.003572 25.23247 5.94964 6.11134 0.030212 -0.026457 -0.003572 13.66146 5.94964 2.91902 -0.030212 -0.026457 0.003572 22.68548 3.20267 2.40978 0.030040 -0.032142 0.017272 16.20845 3.20267 6.62059 -0.030040 -0.032142 -0.017272 6.24508 4.75419 6.76534 -0.030040 0.032142 -0.017272 12.72210 4.75419 2.55454 0.030040 0.032142 0.017272 13.17777 0.00000 7.67305 -0.032166 -0.000000 0.014588 5.78940 0.00000 1.64683 0.032166 -0.000000 -0.014588 12.21027 0.00000 8.95132 0.007422 -0.000000 -0.054027 6.75690 0.00000 0.36856 -0.007422 -0.000000 0.054027 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3097568736 eV energy without entropy= -689.3097568736 energy(sigma->0) = -689.30975687 d Force = 0.5657473E-02[ 0.465E-02, 0.667E-02] d Energy = 0.6595942E-02-0.938E-03 d Force = 0.1241755E+01[ 0.124E+01, 0.125E+01] d Ewald = 0.3635908E+01-0.239E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006596 1 .order -0.006575 -0.007721 -0.005429 (g-gl).g = 0.278E-01 g.g = 0.299E-01 gl.gl = 0.278E-01 g(Force) = 0.278E-01 g(Stress)= 0.207E-02 ortho =-0.278E-03 gamma = 1.00089 trial = 0.26065 opt step = 0.87787 (harmonic = 0.87787) maximal distance =0.02426358 next E = -689.316163 (d E = -0.01300) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1954443E-01 (-0.9861265E+00) number of electron 559.9999994 magnetization augmentation part 35.0849774 magnetization free energy = -0.676892270441E+03 energy without entropy= -0.676892270440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1697466E-01 (-0.2364467E-01) number of electron 559.9999994 magnetization augmentation part 35.1118584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.676909245105E+03 energy without entropy= -0.676909245105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1627010E-02 (-0.6238398E-03) number of electron 559.9999994 magnetization augmentation part 35.1163936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 1.0586 1.6590 free energy = -0.676907618095E+03 energy without entropy= -0.676907618095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3649474E-03 (-0.3039063E-03) number of electron 559.9999994 magnetization augmentation part 35.1133161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.1345 0.9867 0.9867 free energy = -0.676907253148E+03 energy without entropy= -0.676907253148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2486724E-04 (-0.4537927E-04) number of electron 559.9999994 magnetization augmentation part 35.1119207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.3300 1.0939 1.0939 0.8615 free energy = -0.676907278015E+03 energy without entropy= -0.676907278015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1456379E-04 (-0.1059791E-04) number of electron 559.9999994 magnetization augmentation part 35.1117478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 2.3915 1.2381 1.2381 0.9003 0.9003 free energy = -0.676907292579E+03 energy without entropy= -0.676907292579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.8933566E-06 (-0.9563467E-06) number of electron 559.9999994 magnetization augmentation part 35.1117478 magnetization free energy = -0.676907293472E+03 energy without entropy= -0.676907293472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5107 2 -35.5107 3 -35.1619 4 -35.1619 5 -35.0348 6 -35.0348 7 -35.0348 8 -35.0348 9 -39.0526 10 -39.1470 11 -38.9874 12 -38.9874 13 -39.0099 14 -39.0099 15 -39.0099 16 -39.0099 17 -95.0956 18 -95.0956 19 -95.0956 20 -95.0956 21 -94.8673 22 -94.8673 23 -94.8673 24 -94.8673 25 -93.8730 26 -93.8730 27 -93.3623 28 -93.3623 29 -93.2092 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-0.033831 -0.015596 -0.002730 22.68502 3.20589 2.42048 -0.000523 -0.030486 0.003696 16.20715 3.20589 6.62932 0.000523 -0.030486 -0.003696 6.24582 4.75137 6.76751 0.000523 0.030486 -0.003696 12.72369 4.75137 2.55867 -0.000523 0.030486 0.003696 13.17440 0.00000 7.67265 0.030298 -0.000000 -0.000278 5.79511 0.00000 1.65354 -0.030298 -0.000000 0.000278 12.20679 0.00000 8.95109 0.019364 -0.000000 -0.065886 6.76271 0.00000 0.37510 -0.019364 -0.000000 0.065886 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3158853728 eV energy without entropy= -689.3158853728 energy(sigma->0) = -689.31588537 d Force = 0.5172693E-02[-0.650E-03, 0.110E-01] d Energy = 0.6128499E-02-0.956E-03 d Force = 0.2899252E+01[ 0.287E+01, 0.293E+01] d Ewald = 0.8581476E+01-0.568E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2907003E-02 (-0.3135909E+00) number of electron 559.9999996 magnetization augmentation part 35.1071586 magnetization free energy = -0.676904385576E+03 energy without entropy= -0.676904385576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5794103E-02 (-0.7349242E-02) number of electron 559.9999996 magnetization augmentation part 35.1199284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.676910179679E+03 energy without entropy= -0.676910179679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4514042E-03 (-0.1812002E-03) number of electron 559.9999996 magnetization augmentation part 35.1227424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.0478 1.7434 free energy = -0.676909728274E+03 energy without entropy= -0.676909728274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1097687E-03 (-0.9720491E-04) number of electron 559.9999996 magnetization augmentation part 35.1219853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.1478 1.0043 1.0043 free energy = -0.676909618506E+03 energy without entropy= -0.676909618506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.4505986E-05 (-0.1603792E-04) number of electron 559.9999996 magnetization augmentation part 35.1210517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.3655 1.0953 1.0953 0.8358 free energy = -0.676909623012E+03 energy without entropy= -0.676909623012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4933077E-05 (-0.3179551E-05) number of electron 559.9999996 magnetization augmentation part 35.1210517 magnetization free energy = -0.676909627945E+03 energy without entropy= -0.676909627945E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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0.013446 0.008013 -0.001825 20.74573 5.03036 6.00444 -0.003328 0.008289 0.061232 18.14413 5.03036 3.05577 0.003328 0.008289 -0.061232 8.18424 2.92760 3.19046 0.003328 -0.008289 -0.061232 10.78584 2.92760 6.13913 -0.003328 -0.008289 0.061232 20.90057 6.53716 4.08248 0.025662 0.010084 -0.026559 17.98930 6.53716 4.97772 -0.025662 0.010084 0.026559 8.02941 1.42080 5.11242 -0.025662 -0.010084 0.026559 10.94068 1.42080 4.21718 0.025662 -0.010084 -0.026559 20.37161 1.45012 8.80934 0.006860 0.031495 0.000586 18.51826 1.45012 0.25086 -0.006860 0.031495 -0.000586 8.55837 6.50783 0.38555 -0.006860 -0.031495 -0.000586 10.41172 6.50783 8.94404 0.006860 -0.031495 0.000586 21.31596 2.94966 1.16937 -0.005861 -0.055983 0.071587 17.57390 2.94966 7.89083 0.005861 -0.055983 -0.071587 7.61402 5.00829 8.02553 0.005861 0.055983 -0.071587 11.35607 5.00829 1.30407 -0.005861 0.055983 0.071587 22.82857 5.30025 4.79694 0.008759 0.009648 -0.037863 16.06129 5.30025 4.26326 -0.008759 0.009648 0.037863 6.10140 2.65771 4.39796 -0.008759 -0.009648 0.037863 12.86868 2.65771 4.93163 0.008759 -0.009648 -0.037863 3.40066 2.67132 0.07930 -0.000496 0.002681 0.007785 15.56943 2.67132 9.25030 0.000496 0.002681 -0.007785 25.52932 5.28663 9.11560 0.000496 -0.002681 -0.007785 13.36054 5.28663 -0.05540 -0.000496 -0.002681 0.007785 0.84348 0.00000 1.88455 -0.081268 -0.000000 -0.034247 18.12660 0.00000 7.44504 0.081268 -0.000000 0.034247 9.99507 0.00000 6.63798 0.005709 -0.000000 0.011295 8.97501 0.00000 2.69161 -0.005709 -0.000000 -0.011295 3.63809 2.68671 6.07551 -0.004461 -0.026344 0.042630 15.33200 2.68671 3.25409 0.004461 -0.026344 -0.042630 25.29189 5.27124 3.11939 0.004461 0.026344 -0.042630 13.59797 5.27124 5.94081 -0.004461 0.026344 0.042630 20.46743 5.79860 1.43221 0.003093 0.050930 -0.019900 18.42243 5.79860 7.62799 -0.003093 0.050930 0.019900 8.46254 2.15936 7.76269 -0.003093 -0.050930 0.019900 10.50754 2.15936 1.56691 0.003093 -0.050930 -0.019900 19.79395 2.14569 6.20544 0.027213 -0.001972 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1.68538 6.99375 -0.030306 -0.037569 -0.012655 18.71525 1.68538 2.06645 0.030306 -0.037569 0.012655 8.75536 6.27257 2.20114 0.030306 0.037569 0.012655 10.21472 6.27257 7.12845 -0.030306 0.037569 -0.012655 3.69705 2.00997 3.06765 -0.027530 0.004091 -0.001379 15.27304 2.00997 6.26194 0.027530 0.004091 0.001379 25.23293 5.94798 6.12725 0.027530 -0.004091 0.001379 13.65693 5.94798 2.93296 -0.027530 -0.004091 -0.001379 22.68400 3.20736 2.42623 0.005158 -0.029010 0.007793 16.20586 3.20736 6.63397 -0.005158 -0.029010 -0.007793 6.24598 4.75059 6.76867 -0.005158 0.029010 -0.007793 12.72411 4.75059 2.56092 0.005158 0.029010 0.007793 13.17254 0.00000 7.67242 0.023212 -0.000000 0.004518 5.79754 0.00000 1.65718 -0.023212 -0.000000 -0.004518 12.20473 0.00000 8.94997 0.021913 -0.000000 -0.001470 6.76535 0.00000 0.37962 -0.021913 -0.000000 0.001470 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3229578414 eV energy without entropy= -689.3229578414 energy(sigma->0) = -689.32295784 d Force = 0.7108625E-02[ 0.479E-02, 0.943E-02] d Energy = 0.7072469E-02 0.362E-04 d Force =-0.1566270E+01[-0.157E+01,-0.156E+01] d Ewald = 0.1133937E+01-0.270E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007072 1 .order -0.007036 -0.009451 -0.004621 (g-gl).g = 0.316E-01 g.g = 0.310E-01 gl.gl = 0.299E-01 g(Force) = 0.308E-01 g(Stress)= 0.128E-03 ortho =-0.112E-02 gamma = 1.05719 trial = 0.31730 opt step = 0.62082 (harmonic = 0.62082) maximal distance =0.01892044 next E = -689.325131 (d E = -0.00925) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7072447E-02 (-0.2870680E+00) number of electron 559.9999996 magnetization augmentation part 35.1164833 magnetization free energy = -0.676902550565E+03 energy without entropy= -0.676902550565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5315352E-02 (-0.6738470E-02) number of electron 559.9999996 magnetization augmentation part 35.1287126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 0.9621 free energy = -0.676907865917E+03 energy without entropy= -0.676907865917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4115987E-03 (-0.1656414E-03) number of electron 559.9999996 magnetization augmentation part 35.1314469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 1.0467 1.7556 free energy = -0.676907454318E+03 energy without entropy= -0.676907454318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9876252E-04 (-0.8895930E-04) number of electron 559.9999996 magnetization augmentation part 35.1307054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 2.1562 1.0057 1.0057 free energy = -0.676907355556E+03 energy without entropy= -0.676907355556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.4245063E-05 (-0.1475415E-04) number of electron 559.9999996 magnetization augmentation part 35.1297979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 2.3707 1.0978 1.0978 0.8341 free energy = -0.676907359801E+03 energy without entropy= -0.676907359801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.4552639E-05 (-0.2896216E-05) number of electron 559.9999996 magnetization augmentation part 35.1297979 magnetization free energy = -0.676907364354E+03 energy without entropy= -0.676907364354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5033 2 -35.5033 3 -35.1531 4 -35.1531 5 -35.0332 6 -35.0332 7 -35.0332 8 -35.0332 9 -39.0473 10 -39.1404 11 -38.9971 12 -38.9971 13 -39.0000 14 -39.0000 15 -39.0000 16 -39.0000 17 -95.0839 18 -95.0839 19 -95.0839 20 -95.0839 21 -94.8561 22 -94.8561 23 -94.8561 24 -94.8561 25 -93.8677 26 -93.8677 27 -93.3439 28 -93.3439 29 -93.2077 30 -93.2077 31 -93.2077 32 -93.2077 33 -74.4102 34 -74.4102 35 -74.4102 36 -74.4102 37 -74.5802 38 -74.5802 39 -74.5802 40 -74.5802 41 -74.5535 42 -74.5535 43 -74.5535 44 -74.5535 45 -74.7592 46 -74.7592 47 -74.7592 48 -74.7592 49 -74.6090 50 -74.6090 51 -74.6090 52 -74.6090 53 -74.4887 54 -74.4887 55 -74.4887 56 -74.4887 57 -74.6695 58 -74.6695 59 -74.6695 60 -74.6695 61 -74.1973 62 -74.1973 63 -74.1973 64 -74.1973 65 -75.1220 66 -75.1220 67 -74.7792 68 -74.7792 69 -75.0572 70 -75.0572 71 -75.0572 72 -75.0572 73 -74.8443 74 -74.8443 75 -74.8443 76 -74.8443 77 -75.2447 78 -75.2447 79 -75.2447 80 -75.2447 81 -75.0876 82 -75.0876 83 -75.0876 84 -75.0876 85 -74.9996 86 -74.9996 87 -38.6416 88 -38.6416 89 -39.0154 90 -39.0154 91 -37.9406 92 -37.9406 93 -38.8708 94 -38.8708 95 -38.2151 96 -38.2151 97 -38.2151 98 -38.2151 99 -38.5368 100 -38.5368 101 -38.5368 102 -38.5368 103 -38.2592 104 -38.2592 105 -38.2592 106 -38.2592 107 -38.4815 108 -38.4815 109 -38.4815 110 -38.4815 111 -39.0061 112 -39.0061 113 -39.0061 114 -39.0061 115 -38.6933 116 -38.6933 117 -38.6933 118 -38.6933 119 -38.6065 120 -38.6065 121 -38.6065 122 -38.6065 123 -38.4380 124 -38.4380 125 -38.4380 126 -38.4380 127 -38.5408 128 -38.5408 129 -38.6795 130 -38.6795 E-fermi : -0.2079 XC(G=0): -8.5600 alpha+bet : -7.7558 Fermi energy: -0.2079340667 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2204 2.00000 3 -27.8867 2.00000 4 -27.8867 2.00000 5 -27.7626 2.00000 6 -27.7626 2.00000 7 -27.7561 2.00000 8 -27.7560 2.00000 9 -23.5337 2.00000 10 -23.5245 2.00000 11 -23.4685 2.00000 12 -23.4653 2.00000 13 -23.2724 2.00000 14 -23.2667 2.00000 15 -23.2128 2.00000 16 -23.2081 2.00000 17 -20.0284 2.00000 18 -20.0029 2.00000 19 -19.9688 2.00000 20 -19.9491 2.00000 21 -19.8862 2.00000 22 -19.8616 2.00000 23 -19.8608 2.00000 24 -19.8597 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6.53829 4.08714 0.032870 0.031385 -0.043808 17.98902 6.53829 4.98301 -0.032870 0.031385 0.043808 8.03052 1.42032 5.11436 -0.032870 -0.031385 0.043808 10.94012 1.42032 4.21849 0.032870 -0.031385 -0.043808 20.37302 1.44985 8.81623 0.014485 0.022828 -0.016736 18.51463 1.44985 0.25392 -0.014485 0.022828 0.016736 8.55612 6.50876 0.38527 -0.014485 -0.022828 0.016736 10.41451 6.50876 8.94758 0.014485 -0.022828 -0.016736 21.31543 2.94970 1.17820 -0.003738 -0.053390 0.062252 17.57222 2.94970 7.89195 0.003738 -0.053390 -0.062252 7.61372 5.00892 8.02330 0.003738 0.053390 -0.062252 11.35692 5.00892 1.30955 -0.003738 0.053390 0.062252 22.82620 5.30152 4.80148 0.067580 0.007902 -0.041761 16.06145 5.30152 4.26868 -0.067580 0.007902 0.041761 6.10294 2.65709 4.40003 -0.067580 -0.007902 0.041761 12.86769 2.65709 4.93282 0.067580 -0.007902 -0.041761 3.40139 2.67218 0.08130 0.054176 -0.005069 -0.003049 15.56925 2.67218 9.25155 -0.054176 -0.005069 0.003049 25.52776 5.28643 9.12020 -0.054176 0.005069 0.003049 13.35989 5.28643 -0.05004 0.054176 0.005069 -0.003049 0.83713 0.00000 1.88711 -0.038614 -0.000000 0.039271 18.13350 0.00000 7.44574 0.038614 0.000000 -0.039271 9.99419 0.00000 6.64081 -0.073785 0.000000 0.003566 8.97645 0.00000 2.69204 0.073785 -0.000000 -0.003566 3.63906 2.68628 6.07542 0.026709 0.049138 0.041006 15.33157 2.68628 3.25743 -0.026709 0.049138 -0.041006 25.29008 5.27233 3.12608 -0.026709 -0.049138 -0.041006 13.59757 5.27233 5.94407 0.026709 -0.049138 0.041006 20.46416 5.79930 1.43602 -0.018265 0.049538 -0.022202 18.42349 5.79930 7.63413 0.018265 0.049538 0.022202 8.46499 2.15932 7.76548 0.018265 -0.049538 0.022202 10.50565 2.15932 1.56737 -0.018265 -0.049538 -0.022202 19.79584 2.14809 6.20928 0.005172 0.023784 -0.034578 19.09181 2.14809 2.86087 -0.005172 0.023784 0.034578 9.13330 5.81053 2.99222 -0.005172 -0.023784 0.034578 9.83733 5.81053 6.34063 0.005172 -0.023784 -0.034578 3.60471 2.99079 3.16720 0.032590 0.026723 0.020620 15.36593 2.99079 6.16565 -0.032590 0.026723 -0.020620 25.32444 4.96782 6.03430 -0.032590 -0.026723 -0.020620 13.56321 4.96782 3.03585 0.032590 -0.026723 0.020620 12.22498 0.00000 7.96972 0.013361 -0.000000 -0.093173 6.74565 0.00000 1.36313 -0.013361 0.000000 0.093173 1.80779 0.00000 2.05537 -0.065420 -0.000000 -0.008978 17.16285 0.00000 7.27748 0.065420 0.000000 0.008978 0.40895 0.00000 2.75855 -0.000052 0.000000 0.064892 18.56169 0.00000 6.57430 0.000052 -0.000000 -0.064892 10.90155 0.00000 7.05874 0.055277 0.000000 -0.001625 8.06909 0.00000 2.27411 -0.055277 0.000000 0.001625 9.39198 0.00000 7.40496 0.023509 -0.000000 -0.062805 9.57866 0.00000 1.92789 -0.023509 0.000000 0.062805 4.24523 2.37851 6.81781 -0.027435 0.009076 -0.000121 14.72540 2.37851 2.51504 0.027435 0.009076 0.000121 24.68391 5.58010 2.38369 0.027435 -0.009076 0.000121 14.20374 5.58010 6.68646 -0.027435 -0.009076 -0.000121 3.09116 1.89969 5.82368 -0.012879 -0.047950 0.015716 15.87948 1.89969 3.50917 0.012879 -0.047950 -0.015716 25.83799 6.05892 3.37782 0.012879 0.047950 -0.015716 13.04966 6.05892 5.69233 -0.012879 0.047950 0.015716 21.34141 5.74775 0.98311 -0.015337 0.002575 0.056776 17.54624 5.74775 8.08704 0.015337 0.002575 -0.056776 7.58773 2.21087 8.21839 0.015337 -0.002575 -0.056776 11.38290 2.21087 1.11446 -0.015337 -0.002575 0.056776 20.66291 6.25379 2.29118 0.015426 -0.053854 -0.012039 18.22475 6.25379 6.77897 -0.015426 -0.053854 0.012039 8.26624 1.70482 6.91032 -0.015426 0.053854 0.012039 10.70440 1.70482 2.42253 0.015426 0.053854 -0.012039 20.44171 2.04804 5.48561 0.019640 0.025129 0.000303 18.44594 2.04804 3.58454 -0.019640 0.025129 -0.000303 8.48743 5.91057 3.71589 -0.019640 -0.025129 -0.000303 10.48321 5.91057 5.61696 0.019640 -0.025129 0.000303 20.17520 1.68819 6.99701 -0.011700 -0.062976 0.018059 18.71245 1.68819 2.07314 0.011700 -0.062976 -0.018059 8.75394 6.27042 2.20449 0.011700 0.062976 -0.018059 10.21669 6.27042 7.12836 -0.011700 0.062976 0.018059 3.69629 2.01112 3.06893 -0.021645 -0.006736 -0.000090 15.27435 2.01112 6.26392 0.021645 -0.006736 0.000090 25.23286 5.94749 6.13257 0.021645 0.006736 0.000090 13.65480 5.94749 2.93758 -0.021645 0.006736 -0.000090 22.68301 3.20877 2.43173 0.010220 -0.027626 0.011498 16.20464 3.20877 6.63842 -0.010220 -0.027626 -0.011498 6.24613 4.74984 6.76977 -0.010220 0.027626 -0.011498 12.72451 4.74984 2.56308 0.010220 0.027626 0.011498 13.17077 0.00000 7.67220 0.016392 0.000000 0.009171 5.79987 0.00000 1.66065 -0.016392 0.000000 -0.009171 12.20276 0.00000 8.94890 0.024286 0.000000 0.060773 6.76787 0.00000 0.38395 -0.024286 0.000000 -0.060773 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3251892726 eV energy without entropy= -689.3251892726 energy(sigma->0) = -689.32518927 d Force = 0.2445744E-02[ 0.313E-03, 0.458E-02] d Energy = 0.2231431E-02 0.214E-03 d Force =-0.1513285E+01[-0.152E+01,-0.151E+01] d Ewald = 0.1076620E+01-0.259E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6217995E-02 (-0.3323814E+00) number of electron 559.9999994 magnetization augmentation part 35.1306902 magnetization free energy = -0.676913577796E+03 energy without entropy= -0.676913577796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.6230057E-02 (-0.7442069E-02) number of electron 559.9999994 magnetization augmentation part 35.1247461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 0.9425 free energy = -0.676919807853E+03 energy without entropy= -0.676919807853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5687341E-03 (-0.1513472E-03) number of electron 559.9999994 magnetization augmentation part 35.1209005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 1.0182 1.9918 free energy = -0.676919239119E+03 energy without entropy= -0.676919239119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1458923E-03 (-0.1214796E-03) number of electron 559.9999994 magnetization augmentation part 35.1201175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 2.2284 1.0159 1.0159 free energy = -0.676919093227E+03 energy without entropy= -0.676919093227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3818932E-06 (-0.1997969E-04) number of electron 559.9999994 magnetization augmentation part 35.1214275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 2.3730 1.1212 1.1212 0.8423 free energy = -0.676919093609E+03 energy without entropy= -0.676919093609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.8044881E-06 (-0.3826129E-05) number of electron 559.9999994 magnetization augmentation part 35.1214275 magnetization free energy = -0.676919092804E+03 energy without entropy= -0.676919092804E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5001 2 -35.5001 3 -35.1482 4 -35.1482 5 -35.0312 6 -35.0312 7 -35.0312 8 -35.0312 9 -39.0534 10 -39.1496 11 -38.9985 12 -38.9985 13 -39.0093 14 -39.0093 15 -39.0093 16 -39.0093 17 -95.0914 18 -95.0914 19 -95.0914 20 -95.0914 21 -94.8573 22 -94.8573 23 -94.8573 24 -94.8573 25 -93.8643 26 -93.8643 27 -93.3424 28 -93.3424 29 -93.2055 30 -93.2055 31 -93.2055 32 -93.2055 33 -74.4166 34 -74.4166 35 -74.4166 36 -74.4166 37 -74.5831 38 -74.5831 39 -74.5831 40 -74.5831 41 -74.5695 42 -74.5695 43 -74.5695 44 -74.5695 45 -74.7646 46 -74.7646 47 -74.7646 48 -74.7646 49 -74.6112 50 -74.6112 51 -74.6112 52 -74.6112 53 -74.4978 54 -74.4978 55 -74.4978 56 -74.4978 57 -74.6680 58 -74.6680 59 -74.6680 60 -74.6680 61 -74.1822 62 -74.1822 63 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-28.2176 2.00000 2 -28.2176 2.00000 3 -27.8821 2.00000 4 -27.8820 2.00000 5 -27.7608 2.00000 6 -27.7607 2.00000 7 -27.7543 2.00000 8 -27.7542 2.00000 9 -23.5300 2.00000 10 -23.5208 2.00000 11 -23.4644 2.00000 12 -23.4611 2.00000 13 -23.2663 2.00000 14 -23.2606 2.00000 15 -23.2066 2.00000 16 -23.2020 2.00000 17 -20.0273 2.00000 18 -20.0026 2.00000 19 -19.9682 2.00000 20 -19.9489 2.00000 21 -19.8917 2.00000 22 -19.8677 2.00000 23 -19.8636 2.00000 24 -19.8623 2.00000 25 -19.7744 2.00000 26 -19.7662 2.00000 27 -19.7659 2.00000 28 -19.7559 2.00000 29 -19.6855 2.00000 30 -19.6819 2.00000 31 -19.6643 2.00000 32 -19.6640 2.00000 33 -19.6529 2.00000 34 -19.6390 2.00000 35 -19.6264 2.00000 36 -19.6184 2.00000 37 -19.3801 2.00000 38 -19.3367 2.00000 39 -19.3063 2.00000 40 -19.3056 2.00000 41 -19.2910 2.00000 42 -19.2907 2.00000 43 -19.2756 2.00000 44 -19.2720 2.00000 45 -19.2508 2.00000 46 -19.2495 2.00000 47 -19.1908 2.00000 48 -19.1890 2.00000 49 -19.1726 2.00000 50 -19.1262 2.00000 51 -19.1137 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2.00000 102 -8.8451 2.00000 103 -8.0680 2.00000 104 -7.9286 2.00000 105 -7.8812 2.00000 106 -7.8214 2.00000 107 -7.8086 2.00000 108 -7.7915 2.00000 109 -7.7498 2.00000 110 -7.7468 2.00000 111 -7.7005 2.00000 112 -7.6407 2.00000 113 -7.6192 2.00000 114 -7.6189 2.00000 115 -7.5578 2.00000 116 -7.5479 2.00000 117 -7.5271 2.00000 118 -7.5092 2.00000 119 -7.4786 2.00000 120 -7.4563 2.00000 121 -7.4109 2.00000 122 -7.3346 2.00000 123 -7.3089 2.00000 124 -7.1699 2.00000 125 -7.1105 2.00000 126 -7.0893 2.00000 127 -7.0686 2.00000 128 -7.0073 2.00000 129 -6.8972 2.00000 130 -6.8688 2.00000 131 -6.7588 2.00000 132 -6.7438 2.00000 133 -6.7146 2.00000 134 -6.7111 2.00000 135 -6.6615 2.00000 136 -6.6051 2.00000 137 -6.5214 2.00000 138 -6.4958 2.00000 139 -6.4808 2.00000 140 -6.3748 2.00000 141 -6.3711 2.00000 142 -6.3525 2.00000 143 -6.2274 2.00000 144 -6.2195 2.00000 145 -6.0875 2.00000 146 -6.0867 2.00000 147 -5.8997 2.00000 148 -5.8611 2.00000 149 -5.4644 2.00000 150 -5.4280 2.00000 151 -5.2881 2.00000 152 -5.2686 2.00000 153 -5.0511 2.00000 154 -5.0370 2.00000 155 -5.0033 2.00000 156 -4.9425 2.00000 157 -4.9361 2.00000 158 -4.7812 2.00000 159 -4.6695 2.00000 160 -4.6587 2.00000 161 -4.6468 2.00000 162 -4.5591 2.00000 163 -4.5309 2.00000 164 -4.4812 2.00000 165 -4.4568 2.00000 166 -4.4154 2.00000 167 -4.2804 2.00000 168 -4.2626 2.00000 169 -3.8923 2.00000 170 -3.8312 2.00000 171 -3.8142 2.00000 172 -3.7589 2.00000 173 -3.7315 2.00000 174 -3.7129 2.00000 175 -3.6206 2.00000 176 -3.6057 2.00000 177 -3.5668 2.00000 178 -3.5541 2.00000 179 -3.5231 2.00000 180 -3.4670 2.00000 181 -3.3958 2.00000 182 -3.3935 2.00000 183 -3.3836 2.00000 184 -3.3498 2.00000 185 -3.3092 2.00000 186 -3.3001 2.00000 187 -3.2612 2.00000 188 -3.2405 2.00000 189 -3.2329 2.00000 190 -3.2175 2.00000 191 -3.1517 2.00000 192 -3.1179 2.00000 193 -3.0838 2.00000 194 -3.0616 2.00000 195 -3.0378 2.00000 196 -2.9807 2.00000 197 -2.9557 2.00000 198 -2.9397 2.00000 199 -2.9298 2.00000 200 -2.8720 2.00000 201 -2.8649 2.00000 202 -2.7738 2.00000 203 -2.7308 2.00000 204 -2.7208 2.00000 205 -2.7055 2.00000 206 -2.6917 2.00000 207 -2.6625 2.00000 208 -2.6349 2.00000 209 -2.5450 2.00000 210 -2.5298 2.00000 211 -2.4047 2.00000 212 -2.3804 2.00000 213 -2.3622 2.00000 214 -2.3580 2.00000 215 -2.2941 2.00000 216 -2.2923 2.00000 217 -2.2663 2.00000 218 -2.2185 2.00000 219 -2.2069 2.00000 220 -2.1145 2.00000 221 -2.0588 2.00000 222 -2.0561 2.00000 223 -2.0307 2.00000 224 -1.9047 2.00000 225 -1.8996 2.00000 226 -1.8966 2.00000 227 -1.8827 2.00000 228 -1.8571 2.00000 229 -1.6801 2.00000 230 -1.6765 2.00000 231 -1.6537 2.00000 232 -1.6467 2.00000 233 -1.6199 2.00000 234 -1.6117 2.00000 235 -1.5115 2.00000 236 -1.4863 2.00000 237 -1.3949 2.00000 238 -1.3948 2.00000 239 -1.3637 2.00000 240 -1.3286 2.00000 241 -1.2896 2.00000 242 -1.2840 2.00000 243 -1.2838 2.00000 244 -1.2815 2.00000 245 -1.2573 2.00000 246 -1.2065 2.00000 247 -1.2025 2.00000 248 -1.1853 2.00000 249 -1.1789 2.00000 250 -1.1362 2.00000 251 -1.1244 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44907 0.00000 3.89173 0.008029 -0.000000 -0.023271 5.52543 0.00000 5.44638 -0.008029 -0.000000 0.023271 2.90302 0.00000 8.81479 0.000617 -0.000000 0.016106 16.07148 0.00000 0.52332 -0.000617 -0.000000 -0.016106 23.03000 4.89358 7.76117 -0.016223 0.007535 -0.007283 15.86222 4.89358 1.32090 0.016223 0.007535 0.007283 5.90336 3.06798 1.44892 0.016223 -0.007535 0.007283 13.07114 3.06798 7.88919 -0.016223 -0.007535 -0.007283 9.48725 0.00000 4.66905 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.50782 3.98078 4.73306 -0.000000 -0.000000 0.000000 14.46668 3.98078 4.60504 -0.000000 -0.000000 0.000000 19.72247 3.99106 2.11394 0.026934 0.001093 0.031683 19.16975 3.99106 6.96812 -0.026934 0.001093 -0.031683 9.21089 3.97050 7.09614 -0.026934 -0.001093 -0.031683 9.76361 3.97050 2.24196 0.026934 -0.001093 0.031683 21.34356 5.22828 4.67958 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0.023460 -0.000000 -0.010625 6.77093 0.00000 0.38712 -0.023460 -0.000000 0.010625 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3324031233 eV energy without entropy= -689.3324031233 energy(sigma->0) = -689.33240312 d Force = 0.6560941E-02[ 0.440E-02, 0.872E-02] d Energy = 0.7213851E-02-0.653E-03 d Force = 0.5948203E+01[ 0.594E+01, 0.595E+01] d Ewald = 0.3736957E+01 0.221E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007214 1 .order -0.007157 -0.009489 -0.004826 (g-gl).g = 0.234E-01 g.g = 0.251E-01 gl.gl = 0.310E-01 g(Force) = 0.223E-01 g(Stress)= 0.284E-02 ortho =-0.582E-04 gamma = 0.75464 trial = 0.37800 opt step = 0.72161 (harmonic = 0.76920) maximal distance =0.01659795 next E = -689.334639 (d E = -0.00945) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2111142E-02 (-0.2746375E+00) number of electron 559.9999991 magnetization augmentation part 35.1227856 magnetization free energy = -0.676921204751E+03 energy without entropy= -0.676921204751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.5147731E-02 (-0.6149245E-02) number of electron 559.9999991 magnetization augmentation part 35.1175292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 0.9457 free energy = -0.676926352482E+03 energy without entropy= -0.676926352482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4666011E-03 (-0.1244783E-03) number of electron 559.9999991 magnetization augmentation part 35.1141456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 1.0171 1.9992 free energy = -0.676925885881E+03 energy without entropy= -0.676925885881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1203414E-03 (-0.9979108E-04) number of electron 559.9999991 magnetization augmentation part 35.1134654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.2346 1.0135 1.0135 free energy = -0.676925765539E+03 energy without entropy= -0.676925765539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1831722E-06 (-0.1651256E-04) number of electron 559.9999991 magnetization augmentation part 35.1146978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.3740 1.1201 1.1201 0.8415 free energy = -0.676925765356E+03 energy without entropy= -0.676925765356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1210523E-05 (-0.3209599E-05) number of electron 559.9999991 magnetization augmentation part 35.1146978 magnetization free energy = -0.676925764146E+03 energy without entropy= -0.676925764146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3349487077 eV energy without entropy= -689.3349487076 energy(sigma->0) = -689.33494871 d Force = 0.2232119E-02[ 0.466E-03, 0.400E-02] d Energy = 0.2545584E-02-0.313E-03 d Force = 0.5395554E+01[ 0.539E+01, 0.540E+01] d Ewald = 0.3387508E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8175096E-02 (-0.4331243E+00) number of electron 559.9999989 magnetization augmentation part 35.1236622 magnetization free energy = -0.676933940452E+03 energy without entropy= -0.676933940452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.7726323E-02 (-0.9965589E-02) number of electron 559.9999989 magnetization augmentation part 35.1103874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 1.0352 free energy = -0.676941666775E+03 energy without entropy= -0.676941666775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8268076E-03 (-0.2397584E-03) number of electron 559.9999989 magnetization augmentation part 35.1042444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 1.0511 1.8121 free energy = -0.676940839967E+03 energy without entropy= -0.676940839967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1509265E-03 (-0.1296927E-03) number of electron 559.9999989 magnetization augmentation part 35.1049857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 2.1457 1.0608 1.0608 free energy = -0.676940689041E+03 energy without entropy= -0.676940689041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3424313E-05 (-0.2135732E-04) number of electron 559.9999989 magnetization augmentation part 35.1062341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.3480 1.1346 1.1346 0.8246 free energy = -0.676940685617E+03 energy without entropy= -0.676940685617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.1380031E-06 (-0.3165871E-05) number of electron 559.9999989 magnetization augmentation part 35.1062341 magnetization free energy = -0.676940685755E+03 energy without entropy= -0.676940685755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4988 2 -35.4988 3 -35.1470 4 -35.1470 5 -35.0345 6 -35.0345 7 -35.0345 8 -35.0345 9 -39.0673 10 -39.1657 11 -39.0086 12 -39.0086 13 -39.0208 14 -39.0208 15 -39.0208 16 -39.0208 17 -95.1069 18 -95.1069 19 -95.1069 20 -95.1069 21 -94.8563 22 -94.8563 23 -94.8563 24 -94.8563 25 -93.8580 26 -93.8580 27 -93.3421 28 -93.3421 29 -93.2126 30 -93.2126 31 -93.2126 32 -93.2126 33 -74.4106 34 -74.4106 35 -74.4106 36 -74.4106 37 -74.5962 38 -74.5962 39 -74.5962 40 -74.5962 41 -74.5868 42 -74.5868 43 -74.5868 44 -74.5868 45 -74.7766 46 -74.7766 47 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2.57225 0.004846 -0.003782 0.015922 13.17302 0.00000 7.67706 0.017218 0.000000 -0.006775 5.80735 0.00000 1.67110 -0.017218 0.000000 0.006775 12.20432 0.00000 8.95373 0.019923 0.000000 -0.042224 6.77605 0.00000 0.39443 -0.019923 0.000000 0.042224 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3420564128 eV energy without entropy= -689.3420564128 energy(sigma->0) = -689.34205641 d Force = 0.6580842E-02[ 0.264E-02, 0.105E-01] d Energy = 0.7107705E-02-0.527E-03 d Force = 0.5514661E+01[ 0.550E+01, 0.553E+01] d Ewald = 0.1317511E+01 0.420E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007108 1 .order -0.007004 -0.011015 -0.002994 (g-gl).g = 0.251E-01 g.g = 0.260E-01 gl.gl = 0.251E-01 g(Force) = 0.251E-01 g(Stress)= 0.887E-03 ortho = 0.171E-02 gamma = 0.99919 trial = 0.39811 opt step = 0.53278 (harmonic = 0.54671) maximal distance =0.01312714 next E = -689.342567 (d E = -0.00762) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2451251E-02 (-0.4962403E-01) number of electron 559.9999988 magnetization augmentation part 35.1092929 magnetization free energy = -0.676943136867E+03 energy without entropy= -0.676943136867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.8927632E-03 (-0.1149686E-02) number of electron 559.9999988 magnetization augmentation part 35.1048742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 1.0470 free energy = -0.676944029631E+03 energy without entropy= -0.676944029631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9193826E-04 (-0.2734313E-04) number of electron 559.9999988 magnetization augmentation part 35.1029625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 1.0475 1.8316 free energy = -0.676943937692E+03 energy without entropy= -0.676943937692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1757280E-04 (-0.1458856E-04) number of electron 559.9999988 magnetization augmentation part 35.1032592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 2.1646 1.0562 1.0562 free energy = -0.676943920120E+03 energy without entropy= -0.676943920120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1667409E-05 (-0.2343322E-05) number of electron 559.9999988 magnetization augmentation part 35.1032592 magnetization free energy = -0.676943918452E+03 energy without entropy= -0.676943918452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5001 2 -35.5001 3 -35.1485 4 -35.1485 5 -35.0371 6 -35.0371 7 -35.0371 8 -35.0371 9 -39.0699 10 -39.1669 11 -39.0124 12 -39.0124 13 -39.0209 14 -39.0209 15 -39.0209 16 -39.0209 17 -95.1098 18 -95.1098 19 -95.1098 20 -95.1098 21 -94.8551 22 -94.8551 23 -94.8551 24 -94.8551 25 -93.8573 26 -93.8573 27 -93.3425 28 -93.3425 29 -93.2161 30 -93.2161 31 -93.2161 32 -93.2161 33 -74.4061 34 -74.4061 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-0.012858 0.010810 0.007021 16.20629 3.21497 6.65546 0.012858 0.010810 -0.007021 6.24743 4.75540 6.77653 0.012858 -0.010810 -0.007021 12.73374 4.75540 2.57342 -0.012858 -0.010810 0.007021 13.17315 0.00000 7.67760 0.012275 -0.000000 -0.006591 5.80802 0.00000 1.67235 -0.012275 -0.000000 0.006591 12.20433 0.00000 8.95402 0.018953 -0.000000 -0.031350 6.77684 0.00000 0.39593 -0.018953 -0.000000 0.031350 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3426361372 eV energy without entropy= -689.3426361372 energy(sigma->0) = -689.34263614 d Force = 0.4527202E-03[ 0.129E-04, 0.893E-03] d Energy = 0.5797244E-03-0.127E-03 d Force = 0.1861512E+01[ 0.186E+01, 0.186E+01] d Ewald = 0.4419129E+00 0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3847527E-02 (-0.2203749E+00) number of electron 559.9999987 magnetization augmentation part 35.1139138 magnetization free energy = -0.676947767647E+03 energy without entropy= -0.676947767647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3671246E-02 (-0.4839093E-02) number of electron 559.9999987 magnetization augmentation part 35.1077762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.676951438892E+03 energy without entropy= -0.676951438892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4457630E-03 (-0.1063726E-03) number of electron 559.9999987 magnetization augmentation part 35.1073901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 1.0086 2.0493 free energy = -0.676950993129E+03 energy without entropy= -0.676950993129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1223369E-03 (-0.8276880E-04) number of electron 559.9999987 magnetization augmentation part 35.1090032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2842 0.9538 0.9538 free energy = -0.676950870792E+03 energy without entropy= -0.676950870792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3076624E-05 (-0.1313113E-04) number of electron 559.9999987 magnetization augmentation part 35.1087696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 2.4289 1.0499 1.0499 0.8580 free energy = -0.676950867716E+03 energy without entropy= -0.676950867716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.2004170E-05 (-0.2650342E-05) number of electron 559.9999987 magnetization augmentation part 35.1087696 magnetization free energy = -0.676950865711E+03 energy without entropy= -0.676950865711E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3466645001 eV energy without entropy= -689.3466645001 energy(sigma->0) = -689.34666450 d Force = 0.3453624E-02[ 0.141E-02, 0.549E-02] d Energy = 0.4028363E-02-0.575E-03 d Force =-0.3471142E+01[-0.347E+01,-0.347E+01] d Ewald =-0.5163286E+01 0.169E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004028 1 .order -0.004014 -0.005993 -0.002035 (g-gl).g = 0.160E-01 g.g = 0.135E-01 gl.gl = 0.260E-01 g(Force) = 0.129E-01 g(Stress)= 0.684E-03 ortho = 0.895E-03 gamma = 0.61627 trial = 0.42504 opt step = 0.64364 (harmonic = 0.64364) maximal distance =0.01002317 next E = -689.347174 (d E = -0.00454) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1226400E-02 (-0.5839534E-01) number of electron 559.9999986 magnetization augmentation part 35.1138595 magnetization free energy = -0.676952094116E+03 energy without entropy= -0.676952094116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9823876E-03 (-0.1291360E-02) number of electron 559.9999986 magnetization augmentation part 35.1106600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 0.9538 free energy = -0.676953076503E+03 energy without entropy= -0.676953076503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1159541E-03 (-0.2832560E-04) number of electron 559.9999986 magnetization augmentation part 35.1105517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 1.0080 2.0594 free energy = -0.676952960549E+03 energy without entropy= -0.676952960549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3365015E-04 (-0.2227456E-04) number of electron 559.9999986 magnetization augmentation part 35.1114122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 2.2925 0.9432 0.9432 free energy = -0.676952926899E+03 energy without entropy= -0.676952926899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1674583E-05 (-0.3581818E-05) number of electron 559.9999986 magnetization augmentation part 35.1114122 magnetization free energy = -0.676952925225E+03 energy without entropy= -0.676952925225E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4964 2 -35.4964 3 -35.1434 4 -35.1434 5 -35.0347 6 -35.0347 7 -35.0347 8 -35.0347 9 -39.0770 10 -39.1862 11 -39.0190 12 -39.0190 13 -39.0383 14 -39.0383 15 -39.0383 16 -39.0383 17 -95.1098 18 -95.1098 19 -95.1098 20 -95.1098 21 -94.8527 22 -94.8527 23 -94.8527 24 -94.8527 25 -93.8454 26 -93.8454 27 -93.3397 28 -93.3397 29 -93.2195 30 -93.2195 31 -93.2195 32 -93.2195 33 -74.4200 34 -74.4200 35 -74.4200 36 -74.4200 37 -74.6068 38 -74.6068 39 -74.6068 40 -74.6068 41 -74.6028 42 -74.6028 43 -74.6028 44 -74.6028 45 -74.7748 46 -74.7748 47 -74.7748 48 -74.7748 49 -74.5953 50 -74.5953 51 -74.5953 52 -74.5953 53 -74.5121 54 -74.5121 55 -74.5121 56 -74.5121 57 -74.6739 58 -74.6739 59 -74.6739 60 -74.6739 61 -74.1643 62 -74.1643 63 -74.1643 64 -74.1643 65 -75.1569 66 -75.1569 67 -74.8042 68 -74.8042 69 -75.0739 70 -75.0739 71 -75.0739 72 -75.0739 73 -74.8587 74 -74.8588 75 -74.8587 76 -74.8588 77 -75.2538 78 -75.2538 79 -75.2538 80 -75.2538 81 -75.1050 82 -75.1050 83 -75.1050 84 -75.1050 85 -75.0391 86 -75.0391 87 -38.7055 88 -38.7055 89 -39.0479 90 -39.0479 91 -37.9505 92 -37.9505 93 -38.9017 94 -38.9017 95 -38.2228 96 -38.2228 97 -38.2228 98 -38.2228 99 -38.5396 100 -38.5396 101 -38.5396 102 -38.5396 103 -38.2531 104 -38.2531 105 -38.2531 106 -38.2531 107 -38.5027 108 -38.5027 109 -38.5027 110 -38.5027 111 -39.0210 112 -39.0210 113 -39.0210 114 -39.0210 115 -38.6970 116 -38.6970 117 -38.6970 118 -38.6970 119 -38.6310 120 -38.6310 121 -38.6310 122 -38.6310 123 -38.4548 124 -38.4548 125 -38.4548 126 -38.4548 127 -38.5755 128 -38.5755 129 -38.7172 130 -38.7172 E-fermi : -0.2191 XC(G=0): -8.5544 alpha+bet : -7.7440 Fermi energy: -0.2190959209 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.231E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45040 0.00000 3.89822 0.012893 0.000000 -0.020154 5.53193 0.00000 5.45435 -0.012893 0.000000 0.020154 2.92015 0.00000 8.83254 -0.017251 0.000000 0.007933 16.06217 0.00000 0.52003 0.017251 -0.000000 -0.007933 23.02780 4.90674 7.77665 -0.005152 0.001142 0.004739 15.87043 4.90674 1.33986 0.005152 0.001142 -0.004739 5.91248 3.06904 1.45789 0.005152 -0.001142 -0.004739 13.06985 3.06904 7.89468 -0.005152 -0.001142 0.004739 9.49116 0.00000 4.67628 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.51219 3.98789 4.73530 -0.000000 0.000000 0.000000 14.47014 3.98789 4.61727 -0.000000 0.000000 0.000000 19.72524 4.00163 2.13380 -0.003584 -0.024039 -0.020039 19.17299 4.00163 6.98271 0.003584 -0.024039 0.020039 9.21504 3.97416 7.10074 0.003584 0.024039 0.020039 9.76728 3.97416 2.25182 -0.003584 0.024039 -0.020039 21.34452 5.24142 4.69725 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6.77814 0.00000 0.40125 -0.019996 0.000000 -0.072655 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3472202507 eV energy without entropy= -689.3472202507 energy(sigma->0) = -689.34722025 d Force = 0.1994431E-03[-0.328E-03, 0.727E-03] d Energy = 0.5557506E-03-0.356E-03 d Force =-0.1784186E+01[-0.178E+01,-0.178E+01] d Ewald =-0.2653791E+01 0.870E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5012201E-02 (-0.2051404E+00) number of electron 559.9999988 magnetization augmentation part 35.1189898 magnetization free energy = -0.676957939100E+03 energy without entropy= -0.676957939100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3132672E-02 (-0.4450566E-02) number of electron 559.9999988 magnetization augmentation part 35.1121460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.676961071772E+03 energy without entropy= -0.676961071772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4820538E-03 (-0.1108553E-03) number of electron 559.9999988 magnetization augmentation part 35.1112168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 1.0573 1.8132 free energy = -0.676960589719E+03 energy without entropy= -0.676960589719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1447441E-03 (-0.6593789E-04) number of electron 559.9999988 magnetization augmentation part 35.1123470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.1732 1.0189 1.0189 free energy = -0.676960444975E+03 energy without entropy= -0.676960444975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7797862E-06 (-0.1023877E-04) number of electron 559.9999988 magnetization augmentation part 35.1121816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.3978 1.1203 1.1203 0.8247 free energy = -0.676960444195E+03 energy without entropy= -0.676960444195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5577749E-06 (-0.1300105E-05) number of electron 559.9999988 magnetization augmentation part 35.1121816 magnetization free energy = -0.676960443637E+03 energy without entropy= -0.676960443637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4970 2 -35.4970 3 -35.1463 4 -35.1463 5 -35.0352 6 -35.0352 7 -35.0352 8 -35.0352 9 -39.0850 10 -39.1940 11 -39.0238 12 -39.0238 13 -39.0408 14 -39.0408 15 -39.0408 16 -39.0408 17 -95.1094 18 -95.1094 19 -95.1094 20 -95.1094 21 -94.8522 22 -94.8522 23 -94.8522 24 -94.8522 25 -93.8485 26 -93.8485 27 -93.3428 28 -93.3428 29 -93.2193 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0.412E+00 0.424E-21 -.816E+01 0.450E-03 -.568E-08 -.292E-03 -.128E+02 -.615E-06 0.799E+02 0.132E+02 0.766E-12 -.881E+02 -.412E+00 -.424E-21 0.816E+01 -.450E-03 0.568E-08 0.292E-03 ----------------------------------------------------------------------------------------------- -.128E-09 -.272E-10 0.219E-09 -.133E-12 0.183E-13 0.142E-12 0.346E-13 0.888E-15 -.213E-13 -.116E-10 0.507E-11 -.250E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45028 0.00000 3.89777 0.011327 0.000000 -0.019773 5.53235 0.00000 5.45540 -0.011327 0.000000 0.019773 2.92263 0.00000 8.83434 -0.016159 0.000000 0.005081 16.06000 0.00000 0.51882 0.016159 0.000000 -0.005081 23.02572 4.91050 7.77776 -0.004974 0.000184 0.007879 15.87136 4.91050 1.34294 0.004974 0.000184 -0.007879 5.91413 3.06989 1.45917 0.004974 -0.000184 -0.007879 13.06849 3.06989 7.89399 -0.004974 -0.000184 0.007879 9.49131 0.00000 4.67658 -0.000000 0.000000 -0.000000 0.00000 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0.013207 22.69330 3.22022 2.46176 -0.003951 0.010717 0.011194 16.20377 3.22022 6.65893 0.003951 0.010717 -0.011194 6.24655 4.76016 6.77517 0.003951 -0.010717 -0.011194 12.73608 4.76016 2.57800 -0.003951 -0.010717 0.011194 13.17343 0.00000 7.67531 0.059023 0.000000 -0.020004 5.80919 0.00000 1.67786 -0.059023 0.000000 0.020004 12.20418 0.00000 8.95004 0.021564 0.000000 0.018206 6.77845 0.00000 0.40313 -0.021564 0.000000 -0.018206 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3514315821 eV energy without entropy= -689.3514315821 energy(sigma->0) = -689.35143158 d Force = 0.3323532E-02[ 0.218E-02, 0.447E-02] d Energy = 0.4211331E-02-0.888E-03 d Force =-0.2238756E+01[-0.223E+01,-0.224E+01] d Ewald =-0.4402642E+01 0.216E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004211 1 .order -0.004155 -0.005387 -0.002923 (g-gl).g = 0.147E-01 g.g = 0.148E-01 gl.gl = 0.135E-01 g(Force) = 0.141E-01 g(Stress)= 0.761E-03 ortho = 0.146E-03 gamma = 1.08274 trial = 0.35976 opt step = 0.69750 (harmonic = 0.78658) maximal distance =0.01350745 next E = -689.352850 (d E = -0.00563) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2664149E-02 (-0.1809525E+00) number of electron 559.9999990 magnetization augmentation part 35.1194720 magnetization free energy = -0.676963108344E+03 energy without entropy= -0.676963108344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2754257E-02 (-0.3921545E-02) number of electron 559.9999990 magnetization augmentation part 35.1131246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.676965862602E+03 energy without entropy= -0.676965862602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4293407E-03 (-0.9751890E-04) number of electron 559.9999990 magnetization augmentation part 35.1122693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 1.0596 1.8141 free energy = -0.676965433261E+03 energy without entropy= -0.676965433261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1316722E-03 (-0.5897889E-04) number of electron 559.9999990 magnetization augmentation part 35.1133414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.1717 1.0168 1.0168 free energy = -0.676965301589E+03 energy without entropy= -0.676965301589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9410214E-06 (-0.9245217E-05) number of electron 559.9999990 magnetization augmentation part 35.1133414 magnetization free energy = -0.676965300648E+03 energy without entropy= -0.676965300648E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4980 2 -35.4980 3 -35.1495 4 -35.1495 5 -35.0360 6 -35.0360 7 -35.0360 8 -35.0360 9 -39.0921 10 -39.2011 11 -39.0284 12 -39.0284 13 -39.0426 14 -39.0426 15 -39.0426 16 -39.0426 17 -95.1084 18 -95.1084 19 -95.1084 20 -95.1084 21 -94.8514 22 -94.8514 23 -94.8514 24 -94.8514 25 -93.8516 26 -93.8516 27 -93.3458 28 -93.3458 29 -93.2191 30 -93.2191 31 -93.2191 32 -93.2191 33 -74.4041 34 -74.4041 35 -74.4041 36 -74.4041 37 -74.6007 38 -74.6007 39 -74.6007 40 -74.6007 41 -74.6018 42 -74.6018 43 -74.6018 44 -74.6018 45 -74.7826 46 -74.7826 47 -74.7826 48 -74.7826 49 -74.5986 50 -74.5986 51 -74.5986 52 -74.5986 53 -74.5071 54 -74.5071 55 -74.5071 56 -74.5071 57 -74.6774 58 -74.6774 59 -74.6774 60 -74.6774 61 -74.1775 62 -74.1775 63 -74.1775 64 -74.1775 65 -75.1683 66 -75.1683 67 -74.8182 68 -74.8182 69 -75.0814 70 -75.0815 71 -75.0814 72 -75.0815 73 -74.8521 74 -74.8521 75 -74.8521 76 -74.8521 77 -75.2603 78 -75.2603 79 -75.2603 80 -75.2603 81 -75.1101 82 -75.1101 83 -75.1101 84 -75.1101 85 -75.0433 86 -75.0433 87 -38.6803 88 -38.6803 89 -39.0394 90 -39.0394 91 -37.9690 92 -37.9690 93 -38.9303 94 -38.9303 95 -38.2461 96 -38.2461 97 -38.2461 98 -38.2461 99 -38.5443 100 -38.5443 101 -38.5443 102 -38.5443 103 -38.2557 104 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0.032011 0.012057 0.017751 0.79416 0.00000 1.91491 0.029105 0.000000 0.089124 18.18874 0.00000 7.43882 -0.029105 0.000000 -0.089124 9.99122 0.00000 6.65238 0.025372 0.000000 -0.081520 8.99168 0.00000 2.70135 -0.025372 -0.000000 0.081520 3.64397 2.69861 6.08206 -0.008411 0.000135 0.014273 15.33894 2.69861 3.27168 0.008411 0.000135 -0.014273 25.29548 5.28609 3.15713 0.008411 -0.000135 -0.014273 13.60051 5.28609 5.96751 -0.008411 -0.000135 0.014273 20.45307 5.82756 1.45191 -0.006039 -0.027219 0.042458 18.44292 5.82756 7.67272 0.006039 -0.027219 -0.042458 8.48638 2.15713 7.78727 0.006039 0.027219 -0.042458 10.49653 2.15713 1.56646 -0.006039 0.027219 0.042458 19.81874 2.17183 6.23019 -0.010421 0.024190 -0.002507 19.07725 2.17183 2.89444 0.010421 0.024190 0.002507 9.12071 5.81287 3.00899 0.010421 -0.024190 0.002507 9.86220 5.81287 6.34474 -0.010421 -0.024190 -0.002507 3.61696 3.00464 3.17087 -0.009127 -0.036379 -0.007233 15.36594 3.00464 6.18286 0.009127 -0.036379 0.007233 25.32248 4.98006 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25.24616 5.96220 6.15974 -0.021858 -0.000309 -0.016039 13.64982 5.96220 2.96489 0.021858 -0.000309 0.016039 22.69316 3.22254 2.46493 0.005242 0.007901 0.017098 16.20283 3.22254 6.65970 -0.005242 0.007901 -0.017098 6.24629 4.76216 6.77425 -0.005242 -0.007901 -0.017098 12.73662 4.76216 2.57948 0.005242 -0.007901 0.017098 13.17375 0.00000 7.67391 0.078944 0.000000 -0.027483 5.80916 0.00000 1.67982 -0.078944 0.000000 0.027483 12.20417 0.00000 8.94884 0.023015 0.000000 -0.032587 6.77874 0.00000 0.40489 -0.023015 -0.000000 0.032587 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3531704539 eV energy without entropy= -689.3531704539 energy(sigma->0) = -689.35317045 d Force = 0.1066359E-02[ 0.902E-04, 0.204E-02] d Energy = 0.1738872E-02-0.673E-03 d Force =-0.2093793E+01[-0.209E+01,-0.210E+01] d Ewald =-0.4121269E+01 0.203E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5446526E-02 (-0.2110353E+00) number of electron 559.9999993 magnetization augmentation part 35.1152480 magnetization free energy = -0.676970748115E+03 energy without entropy= -0.676970748115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3043527E-02 (-0.4522676E-02) number of electron 559.9999993 magnetization augmentation part 35.1083721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 1.0153 free energy = -0.676973791642E+03 energy without entropy= -0.676973791642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5610290E-03 (-0.1334752E-03) number of electron 559.9999993 magnetization augmentation part 35.1044613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 1.0367 1.9969 free energy = -0.676973230613E+03 energy without entropy= -0.676973230613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1548698E-03 (-0.6807661E-04) number of electron 559.9999993 magnetization augmentation part 35.1048358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 2.3233 0.9653 0.9653 free energy = -0.676973075743E+03 energy without entropy= -0.676973075743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1015585E-05 (-0.9633771E-05) number of electron 559.9999993 magnetization augmentation part 35.1048358 magnetization free energy = -0.676973076758E+03 energy without entropy= -0.676973076758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4974 2 -35.4974 3 -35.1503 4 -35.1503 5 -35.0361 6 -35.0361 7 -35.0361 8 -35.0361 9 -39.0877 10 -39.2051 11 -39.0305 12 -39.0305 13 -39.0457 14 -39.0457 15 -39.0457 16 -39.0457 17 -95.1141 18 -95.1141 19 -95.1141 20 -95.1141 21 -94.8552 22 -94.8552 23 -94.8552 24 -94.8552 25 -93.8526 26 -93.8526 27 -93.3490 28 -93.3490 29 -93.2192 30 -93.2192 31 -93.2192 32 -93.2192 33 -74.4112 34 -74.4112 35 -74.4112 36 -74.4112 37 -74.6111 38 -74.6111 39 -74.6111 40 -74.6111 41 -74.5991 42 -74.5991 43 -74.5991 44 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2.70063 6.08206 -0.027773 0.006889 -0.009526 15.34065 2.70063 3.27114 0.027773 0.006889 0.009526 25.29738 5.28940 3.15832 0.027773 -0.006889 0.009526 13.60098 5.28940 5.96923 -0.027773 -0.006889 -0.009526 20.45308 5.83238 1.45407 0.000171 -0.052572 0.020132 18.44529 5.83238 7.67347 -0.000171 -0.052572 -0.020132 8.48855 2.15765 7.78630 -0.000171 0.052572 -0.020132 10.49634 2.15765 1.56690 0.000171 0.052572 0.020132 19.82196 2.17610 6.23068 0.018062 0.005316 -0.013280 19.07640 2.17610 2.89686 -0.018062 0.005316 0.013280 9.11966 5.81393 3.00969 -0.018062 -0.005316 0.013280 9.86523 5.81393 6.34351 0.018062 -0.005316 -0.013280 3.61850 3.00621 3.17039 -0.013466 -0.037780 -0.006992 15.36639 3.00621 6.18281 0.013466 -0.037780 0.006992 25.32313 4.98382 6.06998 0.013466 0.037780 0.006992 13.57523 4.98382 3.05756 -0.013466 0.037780 -0.006992 12.22962 0.00000 7.96508 0.050262 -0.000000 -0.002737 6.75527 0.00000 1.38812 -0.050262 -0.000000 0.002737 1.75747 0.00000 2.09283 -0.051202 -0.000000 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-0.005733 0.004367 -0.015073 20.63445 6.27755 2.31661 0.001522 -0.006166 0.046733 18.26391 6.27755 6.81093 -0.001522 -0.006166 -0.046733 8.30717 1.71248 6.92376 -0.001522 0.006166 -0.046733 10.67772 1.71248 2.42944 0.001522 0.006166 0.046733 20.48139 2.09224 5.51708 -0.003127 0.018189 0.005751 18.41697 2.09224 3.61047 0.003127 0.018189 -0.005751 8.46024 5.89780 3.72330 0.003127 -0.018189 -0.005751 10.52465 5.89780 5.62990 -0.003127 -0.018189 0.005751 20.18542 1.69566 7.01409 -0.009243 -0.006535 -0.012135 18.71295 1.69566 2.11345 0.009243 -0.006535 0.012135 8.75621 6.29437 2.22628 0.009243 0.006535 0.012135 10.22868 6.29437 7.12692 -0.009243 0.006535 -0.012135 3.69395 2.02367 3.08036 0.017540 0.010166 0.012871 15.29094 2.02367 6.27284 -0.017540 0.010166 -0.012871 25.24768 5.96636 6.16001 -0.017540 -0.010166 -0.012871 13.65068 5.96636 2.96753 0.017540 -0.010166 0.012871 22.69514 3.22542 2.46821 0.010259 -0.000758 0.018431 16.20322 3.22542 6.65933 -0.010259 -0.000758 -0.018431 6.24649 4.76461 6.77216 -0.010259 0.000758 -0.018431 12.73841 4.76461 2.58104 0.010259 0.000758 0.018431 13.17688 0.00000 7.67103 0.009237 -0.000000 -0.008674 5.80801 0.00000 1.68217 -0.009237 -0.000000 0.008674 12.20573 0.00000 8.94590 0.020783 -0.000000 -0.009874 6.77916 0.00000 0.40730 -0.020783 -0.000000 0.009874 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3581304294 eV energy without entropy= -689.3581304294 energy(sigma->0) = -689.35813043 d Force = 0.4342537E-02[ 0.288E-02, 0.581E-02] d Energy = 0.4959975E-02-0.617E-03 d Force = 0.4130854E+01[ 0.413E+01, 0.413E+01] d Ewald = 0.1465914E+01 0.266E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004960 1 .order -0.004961 -0.006654 -0.003268 (g-gl).g = 0.118E-01 g.g = 0.139E-01 gl.gl = 0.148E-01 g(Force) = 0.134E-01 g(Stress)= 0.564E-03 ortho = 0.206E-02 gamma = 0.79387 trial = 0.42730 opt step = 0.83981 (harmonic = 0.83981) maximal distance =0.01332392 next E = -689.359709 (d E = -0.00654) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2227376E-02 (-0.1968195E+00) number of electron 559.9999996 magnetization augmentation part 35.1075860 magnetization free energy = -0.676975303119E+03 energy without entropy= -0.676975303119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2871500E-02 (-0.4233234E-02) number of electron 559.9999996 magnetization augmentation part 35.1010627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.676978174619E+03 energy without entropy= -0.676978174619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5247755E-03 (-0.1216660E-03) number of electron 559.9999996 magnetization augmentation part 35.0973130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 1.0324 2.0217 free energy = -0.676977649843E+03 energy without entropy= -0.676977649843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1415972E-03 (-0.6407929E-04) number of electron 559.9999996 magnetization augmentation part 35.0976510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 2.3273 0.9694 0.9694 free energy = -0.676977508246E+03 energy without entropy= -0.676977508246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1070890E-05 (-0.8959764E-05) number of electron 559.9999996 magnetization augmentation part 35.0976510 magnetization free energy = -0.676977509317E+03 energy without entropy= -0.676977509317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4967 2 -35.4967 3 -35.1508 4 -35.1508 5 -35.0364 6 -35.0364 7 -35.0364 8 -35.0364 9 -39.0830 10 -39.2090 11 -39.0323 12 -39.0323 13 -39.0491 14 -39.0491 15 -39.0491 16 -39.0491 17 -95.1189 18 -95.1189 19 -95.1189 20 -95.1189 21 -94.8589 22 -94.8589 23 -94.8589 24 -94.8589 25 -93.8535 26 -93.8535 27 -93.3520 28 -93.3520 29 -93.2195 30 -93.2195 31 -93.2195 32 -93.2195 33 -74.4178 34 -74.4178 35 -74.4178 36 -74.4178 37 -74.6206 38 -74.6206 39 -74.6206 40 -74.6206 41 -74.5965 42 -74.5965 43 -74.5965 44 -74.5965 45 -74.7879 46 -74.7879 47 -74.7879 48 -74.7879 49 -74.5954 50 -74.5954 51 -74.5954 52 -74.5954 53 -74.5125 54 -74.5125 55 -74.5125 56 -74.5125 57 -74.6807 58 -74.6807 59 -74.6807 60 -74.6807 61 -74.1829 62 -74.1829 63 -74.1829 64 -74.1829 65 -75.1880 66 -75.1880 67 -74.8181 68 -74.8181 69 -75.0843 70 -75.0843 71 -75.0843 72 -75.0843 73 -74.8447 74 -74.8447 75 -74.8447 76 -74.8447 77 -75.2666 78 -75.2666 79 -75.2666 80 -75.2666 81 -75.1174 82 -75.1174 83 -75.1174 84 -75.1174 85 -75.0402 86 -75.0402 87 -38.7260 88 -38.7260 89 -39.0886 90 -39.0886 91 -37.9582 92 -37.9582 93 -38.8961 94 -38.8961 95 -38.2639 96 -38.2638 97 -38.2639 98 -38.2638 99 -38.5450 100 -38.5450 101 -38.5450 102 -38.5450 103 -38.2370 104 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2.00000 227 -1.8997 2.00000 228 -1.8796 2.00000 229 -1.6843 2.00000 230 -1.6834 2.00000 231 -1.6630 2.00000 232 -1.6458 2.00000 233 -1.6151 2.00000 234 -1.6134 2.00000 235 -1.5418 2.00000 236 -1.5126 2.00000 237 -1.4169 2.00000 238 -1.4151 2.00000 239 -1.3916 2.00000 240 -1.3364 2.00000 241 -1.3062 2.00000 242 -1.3017 2.00000 243 -1.2987 2.00000 244 -1.2978 2.00000 245 -1.2681 2.00000 246 -1.2261 2.00000 247 -1.2185 2.00000 248 -1.1976 2.00000 249 -1.1970 2.00000 250 -1.1617 2.00000 251 -1.1430 2.00000 252 -1.1109 2.00000 253 -1.1034 2.00000 254 -1.0780 2.00000 255 -1.0755 2.00000 256 -1.0621 2.00000 257 -1.0399 2.00000 258 -1.0369 2.00000 259 -1.0283 2.00000 260 -1.0188 2.00000 261 -0.9850 2.00000 262 -0.9752 2.00000 263 -0.9700 2.00000 264 -0.9670 2.00000 265 -0.9604 2.00000 266 -0.9534 2.00000 267 -0.9030 2.00000 268 -0.8869 2.00000 269 -0.8637 2.00000 270 -0.8559 2.00000 271 -0.8136 2.00000 272 -0.8053 2.00000 273 -0.8035 2.00000 274 -0.7916 2.00000 275 -0.7177 2.00000 276 -0.7113 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3.40580 -0.011660 -0.009679 -0.016166 13.05908 6.08679 5.72456 0.011660 -0.009679 0.016166 21.34933 5.78384 1.03974 -0.021896 0.001999 -0.004108 17.55132 5.78384 8.09062 0.021896 0.001999 0.004108 7.59440 2.21134 8.20178 0.021896 -0.001999 0.004108 11.39241 2.21134 1.15090 -0.021896 -0.001999 -0.004108 20.63217 6.28042 2.31967 0.009353 0.005835 0.057830 18.26849 6.28042 6.81069 -0.009353 0.005835 -0.057830 8.31157 1.71476 6.92185 -0.009353 -0.005835 -0.057830 10.67525 1.71476 2.43083 0.009353 -0.005835 0.057830 20.48634 2.09759 5.51838 -0.023238 0.022136 0.021840 18.41432 2.09759 3.61198 0.023238 0.022136 -0.021840 8.45739 5.89759 3.72314 0.023238 -0.022136 -0.021840 10.52942 5.89759 5.62955 -0.023238 -0.022136 0.021840 20.18666 1.69568 7.01337 -0.016540 0.008712 -0.021776 18.71400 1.69568 2.11699 0.016540 0.008712 0.021776 8.75707 6.29950 2.22815 0.016540 -0.008712 0.021776 10.22974 6.29950 7.12454 -0.016540 -0.008712 -0.021776 3.69459 2.02480 3.08125 0.013402 0.019679 0.009792 15.29222 2.02480 6.27144 -0.013402 0.019679 -0.009792 25.24914 5.97038 6.16028 -0.013402 -0.019679 -0.009792 13.65152 5.97038 2.97008 0.013402 -0.019679 0.009792 22.69705 3.22821 2.47138 0.015162 -0.009158 0.019725 16.20360 3.22821 6.65898 -0.015162 -0.009158 -0.019725 6.24668 4.76697 6.77015 -0.015162 0.009158 -0.019725 12.74013 4.76697 2.58254 0.015162 0.009158 0.019725 13.17990 0.00000 7.66826 -0.056788 -0.000000 0.009094 5.80691 0.00000 1.68442 0.056788 -0.000000 -0.009094 12.20724 0.00000 8.94306 0.018652 -0.000000 0.012055 6.77957 0.00000 0.40963 -0.018652 -0.000000 -0.012055 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3598330177 eV energy without entropy= -689.3598330177 energy(sigma->0) = -689.35983302 d Force = 0.1443420E-02[ 0.107E-03, 0.278E-02] d Energy = 0.1702588E-02-0.259E-03 d Force = 0.3993437E+01[ 0.400E+01, 0.399E+01] d Ewald = 0.1428152E+01 0.257E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4732821E-03 (-0.1536244E+00) number of electron 559.9999997 magnetization augmentation part 35.0986464 magnetization free energy = -0.676977034964E+03 energy without entropy= -0.676977034964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2246885E-02 (-0.3303204E-02) number of electron 559.9999997 magnetization augmentation part 35.1007763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 0.9839 free energy = -0.676979281849E+03 energy without entropy= -0.676979281849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3967629E-03 (-0.9619244E-04) number of electron 559.9999997 magnetization augmentation part 35.1009566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 1.0654 1.7462 free energy = -0.676978885086E+03 energy without entropy= -0.676978885086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1241464E-03 (-0.4753116E-04) number of electron 559.9999997 magnetization augmentation part 35.1005353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.2131 0.9714 0.9714 free energy = -0.676978760940E+03 energy without entropy= -0.676978760940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8706120E-06 (-0.6686969E-05) number of electron 559.9999997 magnetization augmentation part 35.1005353 magnetization free energy = -0.676978760069E+03 energy without entropy= -0.676978760069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4955 2 -35.4955 3 -35.1498 4 -35.1498 5 -35.0365 6 -35.0365 7 -35.0365 8 -35.0365 9 -39.0799 10 -39.2124 11 -39.0337 12 -39.0337 13 -39.0455 14 -39.0455 15 -39.0455 16 -39.0455 17 -95.1194 18 -95.1194 19 -95.1194 20 -95.1194 21 -94.8586 22 -94.8586 23 -94.8586 24 -94.8586 25 -93.8479 26 -93.8479 27 -93.3505 28 -93.3505 29 -93.2223 30 -93.2223 31 -93.2223 32 -93.2223 33 -74.4182 34 -74.4182 35 -74.4182 36 -74.4182 37 -74.6130 38 -74.6130 39 -74.6130 40 -74.6130 41 -74.5988 42 -74.5988 43 -74.5988 44 -74.5988 45 -74.7876 46 -74.7876 47 -74.7876 48 -74.7876 49 -74.5983 50 -74.5983 51 -74.5983 52 -74.5983 53 -74.5080 54 -74.5080 55 -74.5080 56 -74.5080 57 -74.6866 58 -74.6866 59 -74.6866 60 -74.6866 61 -74.1827 62 -74.1827 63 -74.1827 64 -74.1827 65 -75.1949 66 -75.1949 67 -74.8235 68 -74.8235 69 -75.0820 70 -75.0820 71 -75.0820 72 -75.0820 73 -74.8383 74 -74.8383 75 -74.8383 76 -74.8383 77 -75.2685 78 -75.2685 79 -75.2685 80 -75.2685 81 -75.1196 82 -75.1195 83 -75.1196 84 -75.1195 85 -75.0419 86 -75.0419 87 -38.7443 88 -38.7443 89 -39.0882 90 -39.0882 91 -37.9608 92 -37.9608 93 -38.9146 94 -38.9146 95 -38.2535 96 -38.2535 97 -38.2535 98 -38.2535 99 -38.5488 100 -38.5488 101 -38.5488 102 -38.5488 103 -38.2332 104 -38.2331 105 -38.2332 106 -38.2331 107 -38.4938 108 -38.4938 109 -38.4938 110 -38.4938 111 -39.0323 112 -39.0323 113 -39.0323 114 -39.0323 115 -38.7085 116 -38.7085 117 -38.7085 118 -38.7085 119 -38.6278 120 -38.6278 121 -38.6278 122 -38.6278 123 -38.4627 124 -38.4628 125 -38.4627 126 -38.4628 127 -38.5596 128 -38.5596 129 -38.7044 130 -38.7044 E-fermi : -0.2326 XC(G=0): -8.5509 alpha+bet : -7.7369 Fermi energy: -0.2325869433 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2131 2.00000 2 -28.2130 2.00000 3 -27.8831 2.00000 4 -27.8831 2.00000 5 -27.7659 2.00000 6 -27.7659 2.00000 7 -27.7601 2.00000 8 -27.7600 2.00000 9 -23.5333 2.00000 10 -23.5241 2.00000 11 -23.4676 2.00000 12 -23.4644 2.00000 13 -23.2521 2.00000 14 -23.2466 2.00000 15 -23.1936 2.00000 16 -23.1892 2.00000 17 -20.0590 2.00000 18 -20.0347 2.00000 19 -19.9829 2.00000 20 -19.9635 2.00000 21 -19.9170 2.00000 22 -19.8922 2.00000 23 -19.8909 2.00000 24 -19.8903 2.00000 25 -19.8314 2.00000 26 -19.8154 2.00000 27 -19.8006 2.00000 28 -19.7991 2.00000 29 -19.7014 2.00000 30 -19.6980 2.00000 31 -19.6677 2.00000 32 -19.6603 2.00000 33 -19.6572 2.00000 34 -19.6474 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0.00000 285 6.2259 0.00000 286 6.3850 0.00000 287 6.4665 0.00000 288 6.5071 0.00000 289 6.6263 0.00000 290 6.7381 0.00000 291 6.8401 0.00000 292 6.9308 0.00000 293 6.9849 0.00000 294 7.0294 0.00000 295 7.1449 0.00000 296 7.1571 0.00000 297 7.1702 0.00000 298 7.2646 0.00000 299 7.3543 0.00000 300 7.4751 0.00000 301 7.4987 0.00000 302 7.5225 0.00000 303 7.5848 0.00000 304 7.5934 0.00000 305 7.5941 0.00000 306 7.6027 0.00000 307 7.6387 0.00000 308 7.7389 0.00000 309 7.7463 0.00000 310 7.7988 0.00000 311 7.8223 0.00000 312 7.8551 0.00000 313 7.8688 0.00000 314 7.9502 0.00000 315 7.9626 0.00000 316 7.9626 0.00000 317 7.9959 0.00000 318 7.9964 0.00000 319 8.0409 0.00000 320 8.0566 0.00000 321 8.0821 0.00000 322 8.0859 0.00000 323 8.1481 0.00000 324 8.2139 0.00000 325 8.2580 0.00000 326 8.2625 0.00000 327 8.2816 0.00000 328 8.3200 0.00000 329 8.3840 0.00000 330 8.4380 0.00000 331 8.4540 0.00000 332 8.4659 0.00000 333 8.5182 0.00000 334 8.5229 0.00000 335 8.5297 0.00000 336 8.5720 0.00000 337 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16.20156 3.23033 6.65838 0.001193 -0.013540 -0.009980 6.24595 4.76884 6.76770 0.001193 0.013540 -0.009980 12.74007 4.76884 2.58437 -0.001193 0.013540 0.009980 13.18011 0.00000 7.66570 -0.015806 0.000000 -0.001692 5.80591 0.00000 1.68636 0.015806 0.000000 0.001692 12.20734 0.00000 8.94033 0.021645 0.000000 -0.003086 6.77868 0.00000 0.41173 -0.021645 0.000000 0.003086 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3631845216 eV energy without entropy= -689.3631845216 energy(sigma->0) = -689.36318452 d Force = 0.3201356E-02[ 0.232E-02, 0.408E-02] d Energy = 0.3351504E-02-0.150E-03 d Force =-0.3284552E+00[-0.321E+00,-0.336E+00] d Ewald =-0.5427292E+00 0.214E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003352 1 .order -0.003363 -0.004399 -0.002327 (g-gl).g = 0.179E-01 g.g = 0.152E-01 gl.gl = 0.139E-01 g(Force) = 0.139E-01 g(Stress)= 0.126E-02 ortho = 0.145E-03 gamma = 1.28162 trial = 0.28624 opt step = 0.60773 (harmonic = 0.60773) maximal distance =0.01267702 next E = -689.364503 (d E = -0.00467) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3212561E-02 (-0.1936385E+00) number of electron 559.9999997 magnetization augmentation part 35.1007513 magnetization free energy = -0.676975548379E+03 energy without entropy= -0.676975548379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2817210E-02 (-0.4150783E-02) number of electron 559.9999997 magnetization augmentation part 35.1029253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9847 0.9847 free energy = -0.676978365589E+03 energy without entropy= -0.676978365589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4988500E-03 (-0.1216615E-03) number of electron 559.9999997 magnetization augmentation part 35.1029781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 1.0673 1.7405 free energy = -0.676977866739E+03 energy without entropy= -0.676977866739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1561370E-03 (-0.5977497E-04) number of electron 559.9999997 magnetization augmentation part 35.1024366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.2127 0.9698 0.9698 free energy = -0.676977710602E+03 energy without entropy= -0.676977710602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1226792E-05 (-0.8414156E-05) number of electron 559.9999997 magnetization augmentation part 35.1024366 magnetization free energy = -0.676977709376E+03 energy without entropy= -0.676977709376E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4938 2 -35.4938 3 -35.1483 4 -35.1483 5 -35.0365 6 -35.0365 7 -35.0365 8 -35.0365 9 -39.0771 10 -39.2164 11 -39.0353 12 -39.0353 13 -39.0411 14 -39.0411 15 -39.0411 16 -39.0411 17 -95.1201 18 -95.1201 19 -95.1201 20 -95.1201 21 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-0.036136 0.004793 25.24399 5.97645 6.16123 -0.005237 0.036136 0.004793 13.64939 5.97645 2.97566 0.005237 0.036136 -0.004793 22.69412 3.23270 2.47918 -0.019601 -0.018515 -0.000907 16.19926 3.23270 6.65770 0.019601 -0.018515 0.000907 6.24514 4.77094 6.76495 0.019601 0.018515 0.000907 12.74000 4.77094 2.58642 -0.019601 0.018515 -0.000907 13.18035 0.00000 7.66283 0.030607 0.000000 -0.013917 5.80479 0.00000 1.68854 -0.030607 0.000000 0.013917 12.20746 0.00000 8.93727 0.025129 0.000000 -0.019944 6.77768 0.00000 0.41410 -0.025129 0.000000 0.019944 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3644736507 eV energy without entropy= -689.3644736507 energy(sigma->0) = -689.36447365 d Force = 0.1504945E-02[ 0.400E-03, 0.261E-02] d Energy = 0.1289129E-02 0.216E-03 d Force =-0.3523124E+00[-0.343E+00,-0.361E+00] d Ewald =-0.5864828E+00 0.234E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3994763E-02 (-0.1840740E+00) number of electron 559.9999997 magnetization augmentation part 35.0983076 magnetization free energy = -0.676973715840E+03 energy without entropy= -0.676973715840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2742026E-02 (-0.3992804E-02) number of electron 559.9999997 magnetization augmentation part 35.1068009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 1.0683 free energy = -0.676976457866E+03 energy without entropy= -0.676976457866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4359335E-03 (-0.1089898E-03) number of electron 559.9999997 magnetization augmentation part 35.1109941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 1.0305 2.0026 free energy = -0.676976021933E+03 energy without entropy= -0.676976021933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9181794E-04 (-0.5501639E-04) number of electron 559.9999997 magnetization augmentation part 35.1098157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2689 1.0185 1.0185 free energy = -0.676975930115E+03 energy without entropy= -0.676975930115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 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-.142E-07 -.137E-03 ----------------------------------------------------------------------------------------------- -.182E-09 -.235E-10 0.153E-09 0.142E-13 0.162E-12 0.171E-12 0.214E-13 -.169E-13 0.142E-13 -.884E-11 -.227E-10 -.256E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44898 0.00000 3.89033 -0.001567 0.000000 -0.008492 5.53301 0.00000 5.45926 0.001567 -0.000000 0.008492 2.93385 0.00000 8.83636 -0.004764 0.000000 -0.005223 16.04814 0.00000 0.51322 0.004764 -0.000000 0.005223 23.01115 4.93122 7.78064 0.002079 -0.004885 0.022026 15.87442 4.93122 1.35729 -0.002079 -0.004885 -0.022026 5.92263 3.07521 1.46312 -0.002079 0.004885 -0.022026 13.05936 3.07521 7.88646 0.002079 0.004885 0.022026 9.49100 0.00000 4.67479 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.51510 4.00322 4.72771 0.000000 0.000000 0.000000 14.46689 4.00322 4.62188 0.000000 0.000000 0.000000 19.71691 4.01590 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20.61486 6.28587 2.33116 0.011326 -0.020599 -0.004806 18.27071 6.28587 6.80676 -0.011326 -0.020599 0.004806 8.31893 1.72056 6.91259 -0.011326 0.020599 0.004806 10.66307 1.72056 2.43699 0.011326 0.020599 -0.004806 20.48824 2.11280 5.52195 0.013980 0.017481 -0.021679 18.39733 2.11280 3.61598 -0.013980 0.017481 0.021679 8.44554 5.89363 3.72181 -0.013980 -0.017481 0.021679 10.53645 5.89363 5.62778 0.013980 -0.017481 -0.021679 20.17826 1.69574 7.00929 0.007546 -0.000749 0.008570 18.70731 1.69574 2.12864 -0.007546 -0.000749 -0.008570 8.75552 6.31069 2.23447 -0.007546 0.000749 -0.008570 10.22647 6.31069 7.11511 0.007546 0.000749 0.008570 3.69515 2.02740 3.08329 0.002411 -0.020209 -0.005237 15.28685 2.02740 6.26630 -0.002411 -0.020209 0.005237 25.23863 5.97903 6.16047 -0.002411 0.020209 0.005237 13.64694 5.97903 2.97746 0.002411 0.020209 -0.005237 22.68995 3.23401 2.48174 -0.018211 -0.022603 -0.000728 16.19562 3.23401 6.65618 0.018211 -0.022603 0.000728 6.24383 4.77242 6.76201 0.018211 0.022603 0.000728 12.73816 4.77242 2.58757 -0.018211 0.022603 -0.000728 13.17938 0.00000 7.65922 0.053437 0.000000 -0.017219 5.80262 0.00000 1.69036 -0.053437 -0.000000 0.017219 12.20634 0.00000 8.93338 0.028395 0.000000 -0.008902 6.77565 0.00000 0.41620 -0.028395 -0.000000 0.008902 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3677885474 eV energy without entropy= -689.3677885474 energy(sigma->0) = -689.36778855 d Force = 0.3566397E-02[ 0.234E-02, 0.479E-02] d Energy = 0.3314897E-02 0.252E-03 d Force =-0.6041485E+01[-0.604E+01,-0.604E+01] d Ewald =-0.4236209E+01-0.181E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003315 1 .order -0.003340 -0.004710 -0.001971 (g-gl).g = 0.121E-01 g.g = 0.135E-01 gl.gl = 0.152E-01 g(Force) = 0.127E-01 g(Stress)= 0.780E-03 ortho =-0.418E-04 gamma = 0.79573 trial = 0.35054 opt step = 0.60275 (harmonic = 0.60275) maximal distance =0.01205193 next E = -689.368523 (d E = -0.00405) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4127492E-02 (-0.9528830E-01) number of electron 559.9999996 magnetization augmentation part 35.1058383 magnetization free energy = -0.676971802622E+03 energy without entropy= -0.676971802622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1431241E-02 (-0.2069788E-02) number of electron 559.9999996 magnetization augmentation part 35.1118210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 1.0679 free energy = -0.676973233864E+03 energy without entropy= -0.676973233864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2248116E-03 (-0.5669414E-04) number of electron 559.9999996 magnetization augmentation part 35.1148545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 1.0284 2.0082 free energy = -0.676973009052E+03 energy without entropy= -0.676973009052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4661820E-04 (-0.2823030E-04) number of electron 559.9999996 magnetization augmentation part 35.1140044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 2.2752 1.0175 1.0175 free energy = -0.676972962434E+03 energy without entropy= -0.676972962434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3455389E-05 (-0.3812447E-05) number of electron 559.9999996 magnetization augmentation part 35.1140044 magnetization free energy = -0.676972965889E+03 energy without entropy= -0.676972965889E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4863 2 -35.4863 3 -35.1428 4 -35.1428 5 -35.0292 6 -35.0292 7 -35.0292 8 -35.0292 9 -39.0747 10 -39.2164 11 -39.0261 12 -39.0261 13 -39.0279 14 -39.0279 15 -39.0279 16 -39.0279 17 -95.1071 18 -95.1071 19 -95.1071 20 -95.1071 21 -94.8514 22 -94.8514 23 -94.8514 24 -94.8514 25 -93.8426 26 -93.8426 27 -93.3508 28 -93.3508 29 -93.2257 30 -93.2257 31 -93.2257 32 -93.2257 33 -74.4075 34 -74.4075 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3.23495 6.65508 0.017172 -0.025492 0.000581 6.24290 4.77349 6.75990 0.017172 0.025492 0.000581 12.73684 4.77349 2.58840 -0.017172 0.025492 -0.000581 13.17868 0.00000 7.65663 0.069859 0.000000 -0.019593 5.80106 0.00000 1.69166 -0.069859 0.000000 0.019593 12.20554 0.00000 8.93058 0.030754 0.000000 -0.000984 6.77420 0.00000 0.41772 -0.030754 0.000000 0.000984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3684634141 eV energy without entropy= -689.3684634141 energy(sigma->0) = -689.36846341 d Force = 0.1029230E-02[ 0.376E-03, 0.168E-02] d Energy = 0.6748667E-03 0.354E-03 d Force =-0.4347072E+01[-0.435E+01,-0.435E+01] d Ewald =-0.3045404E+01-0.130E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2135688E-02 (-0.1379300E+00) number of electron 559.9999994 magnetization augmentation part 35.1070390 magnetization free energy = -0.676970826746E+03 energy without entropy= -0.676970826746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2375212E-02 (-0.3039489E-02) number of electron 559.9999994 magnetization augmentation part 35.1124328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 0.9267 free energy = -0.676973201958E+03 energy without entropy= -0.676973201958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2441041E-03 (-0.6030009E-04) number of electron 559.9999994 magnetization augmentation part 35.1139142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 1.0166 1.8709 free energy = -0.676972957854E+03 energy without entropy= -0.676972957854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6919401E-04 (-0.4743725E-04) number of electron 559.9999994 magnetization augmentation part 35.1131028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.1583 0.9854 0.9854 free energy = -0.676972888660E+03 energy without entropy= -0.676972888660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3007473E-05 (-0.7657335E-05) number of electron 559.9999994 magnetization augmentation part 35.1131028 magnetization free energy = -0.676972891667E+03 energy without entropy= -0.676972891667E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4818 2 -35.4818 3 -35.1377 4 -35.1377 5 -35.0271 6 -35.0271 7 -35.0271 8 -35.0271 9 -39.0730 10 -39.2133 11 -39.0220 12 -39.0220 13 -39.0218 14 -39.0218 15 -39.0218 16 -39.0218 17 -95.1033 18 -95.1033 19 -95.1033 20 -95.1033 21 -94.8525 22 -94.8525 23 -94.8525 24 -94.8525 25 -93.8430 26 -93.8430 27 -93.3497 28 -93.3497 29 -93.2248 30 -93.2248 31 -93.2248 32 -93.2248 33 -74.4154 34 -74.4154 35 -74.4154 36 -74.4154 37 -74.5993 38 -74.5993 39 -74.5993 40 -74.5993 41 -74.5823 42 -74.5823 43 -74.5823 44 -74.5823 45 -74.7771 46 -74.7771 47 -74.7771 48 -74.7771 49 -74.5996 50 -74.5996 51 -74.5996 52 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XC(G=0): -8.5540 alpha+bet : -7.7437 Fermi energy: -0.2361323764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1996 2.00000 2 -28.1996 2.00000 3 -27.8715 2.00000 4 -27.8715 2.00000 5 -27.7569 2.00000 6 -27.7568 2.00000 7 -27.7511 2.00000 8 -27.7511 2.00000 9 -23.5404 2.00000 10 -23.5313 2.00000 11 -23.4749 2.00000 12 -23.4718 2.00000 13 -23.2639 2.00000 14 -23.2583 2.00000 15 -23.2046 2.00000 16 -23.2001 2.00000 17 -20.0629 2.00000 18 -20.0384 2.00000 19 -19.9836 2.00000 20 -19.9638 2.00000 21 -19.9216 2.00000 22 -19.8992 2.00000 23 -19.8867 2.00000 24 -19.8829 2.00000 25 -19.8338 2.00000 26 -19.8176 2.00000 27 -19.7973 2.00000 28 -19.7961 2.00000 29 -19.6826 2.00000 30 -19.6783 2.00000 31 -19.6626 2.00000 32 -19.6519 2.00000 33 -19.6515 2.00000 34 -19.6337 2.00000 35 -19.6240 2.00000 36 -19.6206 2.00000 37 -19.3903 2.00000 38 -19.3437 2.00000 39 -19.3417 2.00000 40 -19.3288 2.00000 41 -19.3004 2.00000 42 -19.3001 2.00000 43 -19.2800 2.00000 44 -19.2744 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0.014610 -0.009109 -0.020116 9.76141 3.99194 2.24987 -0.014610 -0.009109 0.020116 21.33391 5.27150 4.71222 -0.011289 -0.004541 0.023614 17.53937 5.27150 4.42854 0.011289 -0.004541 -0.023614 7.59123 2.73888 4.53224 0.011289 0.004541 -0.023614 11.38578 2.73888 4.81592 -0.011289 0.004541 0.023614 17.04225 2.75346 9.26293 -0.003418 -0.004166 -0.019420 21.83102 2.75346 -0.12217 0.003418 -0.004166 0.019420 11.88289 5.25693 -0.01847 0.003418 0.004166 0.019420 7.09412 5.25693 9.36662 -0.003418 0.004166 -0.019420 3.95733 0.00000 2.52639 -0.035023 0.000000 0.008701 15.01967 0.00000 6.82176 0.035023 0.000000 -0.008701 2.22244 0.00000 5.72493 0.007451 0.000000 0.007848 16.75457 0.00000 3.62322 -0.007451 0.000000 -0.007848 23.43258 6.21328 1.05098 0.003845 0.005328 -0.008793 15.44069 6.21328 8.08977 -0.003845 0.005328 0.008793 5.49256 1.79711 8.19347 -0.003845 -0.005328 0.008793 13.48445 1.79711 1.15468 0.003845 -0.005328 -0.008793 20.44909 3.86714 8.56495 -0.005164 0.001101 -0.012690 18.42419 3.86714 0.57581 0.005164 0.001101 0.012690 8.47605 4.14325 0.67950 0.005164 -0.001101 0.012690 10.50095 4.14325 8.66865 -0.005164 -0.001101 -0.012690 20.93434 4.16331 3.81819 -0.012065 -0.026078 -0.017050 17.93893 4.16331 5.32257 0.012065 -0.026078 0.017050 7.99080 3.84707 5.42626 0.012065 0.026078 0.017050 10.98621 3.84707 3.92189 -0.012065 0.026078 -0.017050 20.74269 5.09032 6.05216 -0.011190 -0.021033 0.040461 18.13058 5.09032 3.08859 0.011190 -0.021033 -0.040461 8.18245 2.92006 3.19229 0.011190 0.021033 -0.040461 10.79456 2.92006 6.15586 -0.011190 0.021033 0.040461 20.89272 6.58300 4.12047 0.007321 0.039125 -0.012426 17.98055 6.58300 5.02029 -0.007321 0.039125 0.012426 8.03242 1.42738 5.12399 -0.007321 -0.039125 0.012426 10.94459 1.42738 4.22417 0.007321 -0.039125 -0.012426 20.38763 1.45300 8.86090 -0.006933 -0.020084 -0.003045 18.48564 1.45300 0.27986 0.006933 -0.020084 0.003045 8.53751 6.55738 0.38355 0.006933 0.020084 0.003045 10.43950 6.55738 8.96460 -0.006933 0.020084 -0.003045 21.29765 2.95817 1.25536 -0.014025 -0.012687 0.031423 17.57562 2.95817 7.88540 0.014025 -0.012687 -0.031423 7.62749 5.05221 7.98909 0.014025 0.012687 -0.031423 11.34952 5.05221 1.35906 -0.014025 0.012687 0.031423 22.82058 5.33994 4.82707 0.007461 0.008622 -0.001291 16.05270 5.33994 4.31369 -0.007461 0.008622 0.001291 6.10456 2.67044 4.41738 -0.007461 -0.008622 0.001291 12.87245 2.67044 4.93077 0.007461 -0.008622 -0.001291 3.40423 2.69191 0.10248 0.004639 -0.007039 -0.014597 15.57278 2.69191 9.24567 -0.004639 -0.007039 0.014597 25.52091 5.31848 9.14198 -0.004639 0.007039 0.014597 13.35236 5.31848 -0.00122 0.004639 0.007039 -0.014597 0.75674 0.00000 1.93515 0.031234 0.000000 0.022485 18.22027 0.00000 7.41301 -0.031234 0.000000 -0.022485 9.98916 0.00000 6.63770 -0.019176 0.000000 0.013272 8.98784 0.00000 2.71045 0.019176 0.000000 -0.013272 3.64061 2.71104 6.07965 -0.012076 -0.000590 0.009754 15.33640 2.71104 3.26851 0.012076 -0.000590 -0.009754 25.28453 5.29935 3.16481 0.012076 0.000590 -0.009754 13.58874 5.29935 5.97595 -0.012076 0.000590 0.009754 20.43369 5.84379 1.46901 -0.002000 -0.043422 0.016907 18.43958 5.84379 7.67175 0.002000 -0.043422 -0.016907 8.49145 2.16659 7.77545 0.002000 0.043422 -0.016907 10.48556 2.16659 1.57270 -0.002000 0.043422 0.016907 19.82130 2.19458 6.23041 -0.001231 -0.009407 -0.017483 19.05197 2.19458 2.91035 0.001231 -0.009407 0.017483 9.10384 5.81581 3.01405 0.001231 0.009407 0.017483 9.87317 5.81581 6.33411 -0.001231 0.009407 -0.017483 3.62271 3.01079 3.16828 -0.014174 -0.014343 0.000572 15.35430 3.01079 6.17988 0.014174 -0.014343 -0.000572 25.30243 4.99959 6.07618 0.014174 0.014343 -0.000572 13.57084 4.99959 3.06458 -0.014174 0.014343 0.000572 12.23171 0.00000 7.94851 0.023936 0.000000 -0.025251 6.74529 0.00000 1.39964 -0.023936 0.000000 0.025251 1.72595 0.00000 2.10301 -0.029322 0.000000 0.001959 17.25105 0.00000 7.24515 0.029322 0.000000 -0.001959 0.33147 0.00000 2.80972 0.009683 0.000000 -0.027707 18.64554 0.00000 6.53843 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6.90861 -0.019573 0.009013 -0.015240 10.65621 1.72383 2.43954 0.019573 0.009013 0.015240 20.48707 2.12042 5.52244 0.005511 0.017603 -0.012398 18.38621 2.12042 3.61832 -0.005511 0.017603 0.012398 8.43807 5.88996 3.72202 -0.005511 -0.017603 0.012398 10.53893 5.88996 5.62614 0.005511 -0.017603 -0.012398 20.17171 1.69549 7.00731 0.004149 0.016734 -0.012725 18.70156 1.69549 2.13345 -0.004149 0.016734 0.012725 8.75343 6.31489 2.23715 -0.004149 -0.016734 0.012725 10.22358 6.31489 7.11100 0.004149 -0.016734 -0.012725 3.69495 2.02747 3.08421 0.000941 0.016027 -0.002427 15.28206 2.02747 6.26394 -0.000941 0.016027 0.002427 25.23019 5.98292 6.16024 -0.000941 -0.016027 0.002427 13.64308 5.98292 2.98052 0.000941 -0.016027 -0.002427 22.68304 3.23539 2.48597 0.002014 -0.028701 0.012053 16.19024 3.23539 6.65479 -0.002014 -0.028701 -0.012053 6.24210 4.77500 6.75849 -0.002014 0.028701 -0.012053 12.73490 4.77500 2.58967 0.002014 0.028701 0.012053 13.17912 0.00000 7.65439 0.012481 0.000000 -0.004817 5.79788 0.00000 1.69376 -0.012481 0.000000 0.004817 12.20511 0.00000 8.92866 0.027516 0.000000 0.009893 6.77190 0.00000 0.41950 -0.027516 0.000000 -0.009893 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3712867299 eV energy without entropy= -689.3712867299 energy(sigma->0) = -689.37128673 d Force = 0.3128303E-02[ 0.213E-02, 0.413E-02] d Energy = 0.2823316E-02 0.305E-03 d Force =-0.1809856E+01[-0.181E+01,-0.181E+01] d Ewald =-0.1013227E+01-0.797E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002823 1 .order -0.002842 -0.003832 -0.001852 (g-gl).g = 0.963E-02 g.g = 0.963E-02 gl.gl = 0.135E-01 g(Force) = 0.923E-02 g(Stress)= 0.397E-03 ortho =-0.105E-03 gamma = 0.71525 trial = 0.40098 opt step = 0.77595 (harmonic = 0.77595) maximal distance =0.01003116 next E = -689.372171 (d E = -0.00371) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3680404E-02 (-0.1205453E+00) number of electron 559.9999993 magnetization augmentation part 35.1070277 magnetization free energy = -0.676969208256E+03 energy without entropy= -0.676969208256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2083521E-02 (-0.2661759E-02) number of electron 559.9999993 magnetization augmentation part 35.1120995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.676971291777E+03 energy without entropy= -0.676971291777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2103512E-03 (-0.5309976E-04) number of electron 559.9999993 magnetization augmentation part 35.1134716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 1.0106 1.8882 free energy = -0.676971081425E+03 energy without entropy= -0.676971081425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5942152E-04 (-0.4187232E-04) number of electron 559.9999993 magnetization augmentation part 35.1127113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.1614 0.9808 0.9808 free energy = -0.676971022004E+03 energy without entropy= -0.676971022004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2402245E-05 (-0.6809502E-05) number of electron 559.9999993 magnetization augmentation part 35.1127113 magnetization free energy = -0.676971024406E+03 energy without entropy= -0.676971024406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4773 2 -35.4773 3 -35.1326 4 -35.1326 5 -35.0254 6 -35.0254 7 -35.0254 8 -35.0254 9 -39.0715 10 -39.2101 11 -39.0179 12 -39.0179 13 -39.0162 14 -39.0162 15 -39.0162 16 -39.0162 17 -95.0997 18 -95.0997 19 -95.0997 20 -95.0997 21 -94.8533 22 -94.8533 23 -94.8533 24 -94.8533 25 -93.8433 26 -93.8433 27 -93.3482 28 -93.3482 29 -93.2242 30 -93.2242 31 -93.2242 32 -93.2242 33 -74.4224 34 -74.4224 35 -74.4224 36 -74.4224 37 -74.5935 38 -74.5935 39 -74.5935 40 -74.5935 41 -74.5830 42 -74.5830 43 -74.5830 44 -74.5830 45 -74.7754 46 -74.7754 47 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-38.5458 129 -38.7153 130 -38.7153 E-fermi : -0.2338 XC(G=0): -8.5548 alpha+bet : -7.7451 Fermi energy: -0.2338193621 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1952 2.00000 2 -28.1952 2.00000 3 -27.8666 2.00000 4 -27.8666 2.00000 5 -27.7553 2.00000 6 -27.7552 2.00000 7 -27.7495 2.00000 8 -27.7495 2.00000 9 -23.5400 2.00000 10 -23.5310 2.00000 11 -23.4745 2.00000 12 -23.4714 2.00000 13 -23.2655 2.00000 14 -23.2599 2.00000 15 -23.2060 2.00000 16 -23.2015 2.00000 17 -20.0597 2.00000 18 -20.0354 2.00000 19 -19.9747 2.00000 20 -19.9553 2.00000 21 -19.9181 2.00000 22 -19.8959 2.00000 23 -19.8825 2.00000 24 -19.8786 2.00000 25 -19.8359 2.00000 26 -19.8197 2.00000 27 -19.7919 2.00000 28 -19.7907 2.00000 29 -19.6811 2.00000 30 -19.6766 2.00000 31 -19.6636 2.00000 32 -19.6544 2.00000 33 -19.6522 2.00000 34 -19.6310 2.00000 35 -19.6246 2.00000 36 -19.6223 2.00000 37 -19.3881 2.00000 38 -19.3414 2.00000 39 -19.3378 2.00000 40 -19.3271 2.00000 41 -19.2958 2.00000 42 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-0.023947 12.73310 4.77641 2.59086 0.019966 0.031688 0.023947 13.17954 0.00000 7.65230 -0.040228 -0.000000 0.008664 5.79492 0.00000 1.69572 0.040228 -0.000000 -0.008664 12.20471 0.00000 8.92686 0.024562 -0.000000 0.019956 6.76975 0.00000 0.42116 -0.024562 -0.000000 -0.019956 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3721083449 eV energy without entropy= -689.3721083449 energy(sigma->0) = -689.37210834 d Force = 0.1101597E-02[ 0.215E-03, 0.199E-02] d Energy = 0.8216151E-03 0.280E-03 d Force =-0.1692757E+01[-0.169E+01,-0.169E+01] d Ewald =-0.9463168E+00-0.746E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1801304E-02 (-0.1700209E+00) number of electron 559.9999992 magnetization augmentation part 35.1096250 magnetization free energy = -0.676969220700E+03 energy without entropy= -0.676969220700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3181736E-02 (-0.3820322E-02) number of electron 559.9999992 magnetization augmentation part 35.1123999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 0.9160 free energy = -0.676972402436E+03 energy without entropy= -0.676972402436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2925088E-03 (-0.7130039E-04) number of electron 559.9999992 magnetization augmentation part 35.1111432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 1.0319 1.9495 free energy = -0.676972109928E+03 energy without entropy= -0.676972109928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7196963E-04 (-0.6560965E-04) number of electron 559.9999992 magnetization augmentation part 35.1096207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 2.2440 1.0109 1.0109 free energy = -0.676972037958E+03 energy without entropy= -0.676972037958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3402965E-06 (-0.1144973E-04) number of electron 559.9999992 magnetization augmentation part 35.1101563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.4666 1.1001 1.1001 0.8278 free energy = -0.676972038298E+03 energy without entropy= -0.676972038298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.9494252E-06 (-0.1761424E-05) number of electron 559.9999992 magnetization augmentation part 35.1101563 magnetization free energy = -0.676972039248E+03 energy without entropy= -0.676972039248E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4730 2 -35.4730 3 -35.1286 4 -35.1286 5 -35.0261 6 -35.0261 7 -35.0261 8 -35.0261 9 -39.0684 10 -39.2056 11 -39.0216 12 -39.0216 13 -39.0074 14 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3.16957 -0.017739 -0.007323 -0.003018 15.34913 3.01126 6.18057 0.017739 -0.007323 0.003018 25.29357 5.00280 6.07944 0.017739 0.007323 0.003018 13.56771 5.00280 3.06844 -0.017739 0.007323 -0.003018 12.23171 0.00000 7.94588 0.038262 -0.000000 0.021662 6.74069 0.00000 1.40426 -0.038262 -0.000000 -0.021662 1.71606 0.00000 2.10697 0.047733 -0.000000 0.014625 17.25634 0.00000 7.24317 -0.047733 -0.000000 -0.014625 0.32485 0.00000 2.81503 -0.012992 -0.000000 0.003090 18.64755 0.00000 6.53511 0.012992 -0.000000 -0.003090 10.89933 0.00000 7.05043 -0.025286 -0.000000 -0.008226 8.07307 0.00000 2.29971 0.025286 -0.000000 0.008226 9.38342 0.00000 7.39827 0.014216 -0.000000 0.016037 9.58898 0.00000 1.95187 -0.014216 -0.000000 -0.016037 4.25314 2.41260 6.81918 -0.004629 0.013296 0.015390 14.71926 2.41260 2.53096 0.004629 0.013296 -0.015390 24.66370 5.60147 2.42983 0.004629 -0.013296 -0.015390 14.19758 5.60147 6.71805 -0.004629 -0.013296 0.015390 3.10610 1.91245 5.83949 0.003862 0.004829 0.012583 15.86629 1.91245 3.51064 -0.003862 0.004829 -0.012583 25.81073 6.10162 3.40951 -0.003862 -0.004829 -0.012583 13.05055 6.10162 5.73836 0.003862 -0.004829 0.012583 21.32356 5.80016 1.06287 -0.006882 -0.002981 0.002020 17.53772 5.80016 8.08501 0.006882 -0.002981 -0.002020 7.59328 2.21390 8.18614 0.006882 0.002981 -0.002020 11.37912 2.21390 1.16400 -0.006882 0.002981 0.002020 20.59445 6.28657 2.34278 0.017425 -0.013457 0.006570 18.26683 6.28657 6.80509 -0.017425 -0.013457 -0.006570 8.32239 1.72749 6.90622 -0.017425 0.013457 -0.006570 10.65001 1.72749 2.44391 0.017425 0.013457 0.006570 20.48654 2.12895 5.52489 -0.005564 0.014375 0.002657 18.37474 2.12895 3.62299 0.005564 0.014375 -0.002657 8.43030 5.88511 3.72411 0.005564 -0.014375 -0.002657 10.54210 5.88511 5.62602 -0.005564 -0.014375 0.002657 20.16555 1.69577 7.00757 0.004731 0.030622 -0.034384 18.69573 1.69577 2.14031 -0.004731 0.030622 0.034384 8.75129 6.31829 2.24144 -0.004731 -0.030622 0.034384 10.22111 6.31829 7.10870 0.004731 -0.030622 -0.034384 3.69494 2.02802 3.08615 0.003722 0.005438 -0.001940 15.27746 2.02802 6.26398 -0.003722 0.005438 0.001940 25.22190 5.98604 6.16285 -0.003722 -0.005438 0.001940 13.63938 5.98604 2.98502 0.003722 -0.005438 -0.001940 22.67630 3.23557 2.49243 -0.004632 -0.024763 0.011580 16.18498 3.23557 6.65544 0.004632 -0.024763 -0.011580 6.24054 4.77849 6.75657 0.004632 0.024763 -0.011580 12.73186 4.77849 2.59356 -0.004632 0.024763 0.011580 13.17979 0.00000 7.65191 -0.003188 -0.000000 -0.004242 5.79261 0.00000 1.69823 0.003188 -0.000000 0.004242 12.20535 0.00000 8.92719 0.025575 -0.000000 -0.040221 6.76705 0.00000 0.42295 -0.025575 -0.000000 0.040221 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3746470895 eV energy without entropy= -689.3746470895 energy(sigma->0) = -689.37464709 d Force = 0.2617745E-02[ 0.115E-02, 0.409E-02] d Energy = 0.2538745E-02 0.790E-04 d Force = 0.1486726E+01[ 0.148E+01, 0.149E+01] d Ewald = 0.1253805E+01 0.233E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002539 1 .order -0.002532 -0.004018 -0.001046 (g-gl).g = 0.989E-02 g.g = 0.999E-02 gl.gl = 0.963E-02 g(Force) = 0.950E-02 g(Stress)= 0.491E-03 ortho =-0.673E-04 gamma = 1.02661 trial = 0.40495 opt step = 0.54742 (harmonic = 0.54742) maximal distance =0.00669491 next E = -689.374824 (d E = -0.00272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6775397E-03 (-0.2110920E-01) number of electron 559.9999991 magnetization augmentation part 35.1092778 magnetization free energy = -0.676971360759E+03 energy without entropy= -0.676971360759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3968771E-03 (-0.4758063E-03) number of electron 559.9999991 magnetization augmentation part 35.1102237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 0.9245 free energy = -0.676971757636E+03 energy without entropy= -0.676971757636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3595616E-04 (-0.8865485E-05) number of electron 559.9999991 magnetization augmentation part 35.1098255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 1.0328 1.9527 free energy = -0.676971721679E+03 energy without entropy= -0.676971721679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8879731E-05 (-0.7861044E-05) number of electron 559.9999991 magnetization augmentation part 35.1098255 magnetization free energy = -0.676971712800E+03 energy without entropy= -0.676971712800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4717 2 -35.4717 3 -35.1271 4 -35.1271 5 -35.0266 6 -35.0266 7 -35.0266 8 -35.0266 9 -39.0675 10 -39.2035 11 -39.0231 12 -39.0231 13 -39.0043 14 -39.0043 15 -39.0043 16 -39.0043 17 -95.1056 18 -95.1056 19 -95.1056 20 -95.1056 21 -94.8524 22 -94.8524 23 -94.8524 24 -94.8524 25 -93.8362 26 -93.8362 27 -93.3404 28 -93.3404 29 -93.2276 30 -93.2276 31 -93.2276 32 -93.2276 33 -74.4128 34 -74.4128 35 -74.4128 36 -74.4128 37 -74.5971 38 -74.5971 39 -74.5971 40 -74.5971 41 -74.5899 42 -74.5899 43 -74.5899 44 -74.5899 45 -74.7739 46 -74.7739 47 -74.7739 48 -74.7739 49 -74.5906 50 -74.5906 51 -74.5906 52 -74.5906 53 -74.5034 54 -74.5034 55 -74.5034 56 -74.5034 57 -74.6765 58 -74.6765 59 -74.6765 60 -74.6765 61 -74.1747 62 -74.1747 63 -74.1747 64 -74.1747 65 -75.2163 66 -75.2163 67 -74.8419 68 -74.8419 69 -75.0654 70 -75.0654 71 -75.0654 72 -75.0654 73 -74.8314 74 -74.8314 75 -74.8314 76 -74.8314 77 -75.2591 78 -75.2591 79 -75.2591 80 -75.2591 81 -75.1246 82 -75.1246 83 -75.1246 84 -75.1246 85 -75.0475 86 -75.0475 87 -38.7687 88 -38.7687 89 -39.1122 90 -39.1122 91 -37.9643 92 -37.9643 93 -38.9525 94 -38.9525 95 -38.2352 96 -38.2351 97 -38.2352 98 -38.2351 99 -38.5373 100 -38.5373 101 -38.5373 102 -38.5373 103 -38.2322 104 -38.2322 105 -38.2322 106 -38.2322 107 -38.4754 108 -38.4753 109 -38.4754 110 -38.4753 111 -39.0229 112 -39.0229 113 -39.0229 114 -39.0229 115 -38.7133 116 -38.7133 117 -38.7133 118 -38.7133 119 -38.6269 120 -38.6269 121 -38.6269 122 -38.6269 123 -38.4717 124 -38.4717 125 -38.4717 126 -38.4717 127 -38.5630 128 -38.5630 129 -38.7010 130 -38.7010 E-fermi : -0.2335 XC(G=0): -8.5550 alpha+bet : -7.7454 Fermi energy: -0.2335236158 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1898 2.00000 2 -28.1898 2.00000 3 -27.8615 2.00000 4 -27.8614 2.00000 5 -27.7566 2.00000 6 -27.7565 2.00000 7 -27.7509 2.00000 8 -27.7508 2.00000 9 -23.5300 2.00000 10 -23.5209 2.00000 11 -23.4644 2.00000 12 -23.4613 2.00000 13 -23.2559 2.00000 14 -23.2503 2.00000 15 -23.1963 2.00000 16 -23.1918 2.00000 17 -20.0619 2.00000 18 -20.0377 2.00000 19 -19.9722 2.00000 20 -19.9533 2.00000 21 -19.9206 2.00000 22 -19.8979 2.00000 23 -19.8909 2.00000 24 -19.8876 2.00000 25 -19.8405 2.00000 26 -19.8251 2.00000 27 -19.8043 2.00000 28 -19.8021 2.00000 29 -19.6848 2.00000 30 -19.6808 2.00000 31 -19.6651 2.00000 32 -19.6554 2.00000 33 -19.6537 2.00000 34 -19.6369 2.00000 35 -19.6281 2.00000 36 -19.6245 2.00000 37 -19.3866 2.00000 38 -19.3399 2.00000 39 -19.3393 2.00000 40 -19.3277 2.00000 41 -19.2928 2.00000 42 -19.2924 2.00000 43 -19.2798 2.00000 44 -19.2745 2.00000 45 -19.2597 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2.00000 96 -9.4118 2.00000 97 -9.3761 2.00000 98 -9.2386 2.00000 99 -9.2058 2.00000 100 -8.9978 2.00000 101 -8.9940 2.00000 102 -8.8404 2.00000 103 -8.1129 2.00000 104 -7.9896 2.00000 105 -7.8799 2.00000 106 -7.8540 2.00000 107 -7.8208 2.00000 108 -7.8201 2.00000 109 -7.7638 2.00000 110 -7.7550 2.00000 111 -7.7207 2.00000 112 -7.6473 2.00000 113 -7.6362 2.00000 114 -7.6065 2.00000 115 -7.5934 2.00000 116 -7.5746 2.00000 117 -7.5338 2.00000 118 -7.5130 2.00000 119 -7.4593 2.00000 120 -7.4530 2.00000 121 -7.3801 2.00000 122 -7.3057 2.00000 123 -7.2989 2.00000 124 -7.1738 2.00000 125 -7.1264 2.00000 126 -7.0904 2.00000 127 -7.0879 2.00000 128 -7.0126 2.00000 129 -6.8990 2.00000 130 -6.8615 2.00000 131 -6.7638 2.00000 132 -6.7589 2.00000 133 -6.7226 2.00000 134 -6.7094 2.00000 135 -6.6648 2.00000 136 -6.6131 2.00000 137 -6.5220 2.00000 138 -6.4994 2.00000 139 -6.4826 2.00000 140 -6.3819 2.00000 141 -6.3665 2.00000 142 -6.3577 2.00000 143 -6.2328 2.00000 144 -6.2256 2.00000 145 -6.0811 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2.00000 246 -1.2158 2.00000 247 -1.2097 2.00000 248 -1.1957 2.00000 249 -1.1875 2.00000 250 -1.1531 2.00000 251 -1.1335 2.00000 252 -1.1065 2.00000 253 -1.1007 2.00000 254 -1.0738 2.00000 255 -1.0661 2.00000 256 -1.0559 2.00000 257 -1.0400 2.00000 258 -1.0253 2.00000 259 -1.0250 2.00000 260 -1.0119 2.00000 261 -0.9818 2.00000 262 -0.9736 2.00000 263 -0.9658 2.00000 264 -0.9641 2.00000 265 -0.9563 2.00000 266 -0.9476 2.00000 267 -0.9014 2.00000 268 -0.8864 2.00000 269 -0.8609 2.00000 270 -0.8487 2.00000 271 -0.8068 2.00000 272 -0.8055 2.00000 273 -0.8026 2.00000 274 -0.7784 2.00000 275 -0.7057 2.00000 276 -0.7056 2.00000 277 -0.6989 2.00000 278 -0.6894 2.00000 279 -0.5005 2.00000 280 -0.4890 2.00000 281 4.4832 0.00000 282 5.6209 0.00000 283 5.7989 0.00000 284 6.1289 0.00000 285 6.2349 0.00000 286 6.3935 0.00000 287 6.4577 0.00000 288 6.5098 0.00000 289 6.6394 0.00000 290 6.7384 0.00000 291 6.8483 0.00000 292 6.9384 0.00000 293 6.9956 0.00000 294 7.0445 0.00000 295 7.1660 0.00000 296 7.1683 0.00000 297 7.1824 0.00000 298 7.2797 0.00000 299 7.3688 0.00000 300 7.4910 0.00000 301 7.5166 0.00000 302 7.5269 0.00000 303 7.6050 0.00000 304 7.6056 0.00000 305 7.6077 0.00000 306 7.6125 0.00000 307 7.6449 0.00000 308 7.7480 0.00000 309 7.7528 0.00000 310 7.8179 0.00000 311 7.8368 0.00000 312 7.8667 0.00000 313 7.8833 0.00000 314 7.9581 0.00000 315 7.9713 0.00000 316 7.9719 0.00000 317 8.0103 0.00000 318 8.0130 0.00000 319 8.0490 0.00000 320 8.0750 0.00000 321 8.0915 0.00000 322 8.0998 0.00000 323 8.1649 0.00000 324 8.2373 0.00000 325 8.2792 0.00000 326 8.2847 0.00000 327 8.2984 0.00000 328 8.3356 0.00000 329 8.3902 0.00000 330 8.4386 0.00000 331 8.4708 0.00000 332 8.4953 0.00000 333 8.5238 0.00000 334 8.5455 0.00000 335 8.5460 0.00000 336 8.5844 0.00000 337 8.6187 0.00000 338 8.6303 0.00000 339 8.7072 0.00000 340 8.7402 0.00000 341 8.7553 0.00000 342 8.7597 0.00000 343 8.8067 0.00000 344 8.8081 0.00000 345 8.8176 0.00000 346 8.8771 0.00000 347 8.9139 0.00000 348 8.9542 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0.00000 1.69911 -0.009792 0.000000 0.008687 12.20558 0.00000 8.92730 0.025853 0.000000 -0.060983 6.76609 0.00000 0.42358 -0.025853 0.000000 0.060983 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3748511350 eV energy without entropy= -689.3748511350 energy(sigma->0) = -689.37485113 d Force = 0.1966274E-03[-0.113E-04, 0.405E-03] d Energy = 0.2040454E-03-0.742E-05 d Force = 0.5221301E+00[ 0.522E+00, 0.522E+00] d Ewald = 0.4401793E+00 0.820E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7698496E-03 (-0.8909691E-01) number of electron 559.9999990 magnetization augmentation part 35.1118958 magnetization free energy = -0.676972491529E+03 energy without entropy= -0.676972491529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1810171E-02 (-0.2086102E-02) number of electron 559.9999990 magnetization augmentation part 35.1100173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 0.9586 free energy = -0.676974301700E+03 energy without entropy= -0.676974301700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1397196E-03 (-0.4306140E-04) number of electron 559.9999990 magnetization augmentation part 35.1091095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 1.0593 1.7905 free energy = -0.676974161981E+03 energy without entropy= -0.676974161981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3739009E-04 (-0.2704139E-04) number of electron 559.9999990 magnetization augmentation part 35.1089924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.1580 1.0231 1.0231 free energy = -0.676974124591E+03 energy without entropy= -0.676974124591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1888766E-06 (-0.4881890E-05) number of electron 559.9999990 magnetization augmentation part 35.1089924 magnetization free energy = -0.676974124780E+03 energy without entropy= -0.676974124780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4701 2 -35.4701 3 -35.1238 4 -35.1238 5 -35.0250 6 -35.0250 7 -35.0250 8 -35.0250 9 -39.0697 10 -39.2012 11 -39.0233 12 -39.0233 13 -39.0055 14 -39.0055 15 -39.0055 16 -39.0055 17 -95.1092 18 -95.1092 19 -95.1092 20 -95.1092 21 -94.8499 22 -94.8499 23 -94.8499 24 -94.8499 25 -93.8337 26 -93.8337 27 -93.3398 28 -93.3398 29 -93.2273 30 -93.2273 31 -93.2273 32 -93.2273 33 -74.4108 34 -74.4108 35 -74.4108 36 -74.4108 37 -74.6036 38 -74.6036 39 -74.6036 40 -74.6036 41 -74.5954 42 -74.5954 43 -74.5954 44 -74.5954 45 -74.7770 46 -74.7770 47 -74.7770 48 -74.7770 49 -74.5931 50 -74.5931 51 -74.5931 52 -74.5931 53 -74.5047 54 -74.5047 55 -74.5047 56 -74.5047 57 -74.6750 58 -74.6750 59 -74.6750 60 -74.6750 61 -74.1636 62 -74.1636 63 -74.1636 64 -74.1636 65 -75.2142 66 -75.2142 67 -74.8478 68 -74.8478 69 -75.0647 70 -75.0647 71 -75.0647 72 -75.0647 73 -74.8357 74 -74.8357 75 -74.8357 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.90487 -14.95373 -13.65747 -0.00000 0.00000 0.46990 ------------------------------------------------------------------------------------- Total 0.22956 -0.08698 0.38236 0.00000 0.00000 0.24918 in kB 0.24178 -0.09162 0.40272 0.00000 0.00000 0.26245 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1521.16 direct lattice vectors reciprocal lattice vectors 19.887015574 0.000000000 -0.198369088 0.050332135 -0.062377756 0.004819087 9.943507787 8.015677917 -0.099184544 0.000000000 0.124755512 0.000000000 -0.914533887 0.000000000 9.551693085 0.001045295 0.000000000 0.104793564 length of vectors 19.888004896 12.772402951 9.595374563 0.080296525 0.124755512 0.104798777 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.42634 -0.027168 -0.000000 0.004101 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3769115817 eV energy without entropy= -689.3769115817 energy(sigma->0) = -689.37691158 d Force = 0.1972314E-02[ 0.119E-02, 0.276E-02] d Energy = 0.2060447E-02-0.881E-04 d Force =-0.1293745E+01[-0.130E+01,-0.129E+01] d Ewald =-0.1851476E+01 0.558E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002060 1 .order -0.002003 -0.002776 -0.001231 (g-gl).g = 0.631E-02 g.g = 0.662E-02 gl.gl = 0.999E-02 g(Force) = 0.641E-02 g(Stress)= 0.210E-03 ortho =-0.347E-03 gamma = 0.63124 trial = 0.43345 opt step = 0.68876 (harmonic = 0.77868) maximal distance =0.00538584 next E = -689.377286 (d E = -0.00243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5870742E-04 (-0.3085331E-01) number of electron 559.9999990 magnetization augmentation part 35.1106007 magnetization free energy = -0.676974183298E+03 energy without entropy= -0.676974183298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6313459E-03 (-0.7246844E-03) number of electron 559.9999990 magnetization augmentation part 35.1095277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 0.9702 free energy = -0.676974814644E+03 energy without entropy= -0.676974814644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4690933E-04 (-0.1453833E-04) number of electron 559.9999990 magnetization augmentation part 35.1090634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 1.0524 1.8311 free energy = -0.676974767735E+03 energy without entropy= -0.676974767735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1319985E-04 (-0.8980534E-05) number of electron 559.9999990 magnetization augmentation part 35.1090350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.1910 1.0241 1.0241 free energy = -0.676974754535E+03 energy without entropy= -0.676974754535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.3863097E-06 (-0.1551508E-05) number of electron 559.9999990 magnetization augmentation part 35.1090350 magnetization free energy = -0.676974754148E+03 energy without entropy= -0.676974754148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4690 2 -35.4690 3 -35.1211 4 -35.1211 5 -35.0235 6 -35.0235 7 -35.0235 8 -35.0235 9 -39.0719 10 -39.1993 11 -39.0232 12 -39.0232 13 -39.0067 14 -39.0067 15 -39.0067 16 -39.0067 17 -95.1120 18 -95.1120 19 -95.1120 20 -95.1120 21 -94.8484 22 -94.8484 23 -94.8484 24 -94.8484 25 -93.8319 26 -93.8319 27 -93.3395 28 -93.3395 29 -93.2269 30 -93.2269 31 -93.2269 32 -93.2269 33 -74.4104 34 -74.4104 35 -74.4104 36 -74.4104 37 -74.6082 38 -74.6082 39 -74.6082 40 -74.6082 41 -74.5984 42 -74.5984 43 -74.5984 44 -74.5984 45 -74.7793 46 -74.7793 47 -74.7793 48 -74.7793 49 -74.5940 50 -74.5940 51 -74.5940 52 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----------------------------------------------------------------------------------------------- -.765E-10 -.979E-10 0.220E-09 -.300E-12 -.397E-12 -.156E-12 -.240E-13 0.133E-13 -.124E-13 -.693E-11 -.532E-11 -.196E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44147 0.00000 3.88698 -0.002874 0.000000 0.003212 5.53149 0.00000 5.46779 0.002874 -0.000000 -0.003212 2.93912 0.00000 8.84210 0.002114 -0.000000 -0.007403 16.03384 0.00000 0.51266 -0.002114 0.000000 0.007403 22.99187 4.93900 7.79496 0.012081 -0.007400 0.019047 15.86777 4.93900 1.36309 -0.012081 -0.007400 -0.019047 5.92443 3.07724 1.46145 -0.012081 0.007400 -0.019047 13.04853 3.07724 7.89331 0.012081 0.007400 0.019047 9.48648 0.00000 4.67738 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.51481 4.00812 4.72656 -0.000000 0.000000 0.000000 14.45815 4.00812 4.62820 -0.000000 0.000000 0.000000 19.69857 4.02241 2.15506 -0.010478 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4.78193 2.59855 -0.036912 0.012814 -0.008109 13.18297 0.00000 7.65224 0.036276 -0.000000 -0.010103 5.78998 0.00000 1.70252 -0.036276 0.000000 0.010103 12.20955 0.00000 8.92680 0.028044 0.000000 0.030031 6.76340 0.00000 0.42796 -0.028044 0.000000 -0.030031 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3773275864 eV energy without entropy= -689.3773275864 energy(sigma->0) = -689.37732759 d Force = 0.3927428E-03[ 0.865E-04, 0.699E-03] d Energy = 0.4160047E-03-0.233E-04 d Force =-0.7657302E+00[-0.767E+00,-0.764E+00] d Ewald =-0.1093949E+01 0.328E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2621065E-02 (-0.6013193E-01) number of electron 559.9999990 magnetization augmentation part 35.1133618 magnetization free energy = -0.676977375600E+03 energy without entropy= -0.676977375600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1165977E-02 (-0.1400127E-02) number of electron 559.9999990 magnetization augmentation part 35.1095673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 0.8712 free energy = -0.676978541577E+03 energy without entropy= -0.676978541577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9325398E-04 (-0.2617325E-04) number of electron 559.9999990 magnetization augmentation part 35.1093360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 1.0750 1.7001 free energy = -0.676978448323E+03 energy without entropy= -0.676978448323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3490718E-04 (-0.2046718E-04) number of electron 559.9999990 magnetization augmentation part 35.1099753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.1339 0.9847 0.9847 free energy = -0.676978413416E+03 energy without entropy= -0.676978413416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.4622925E-06 (-0.3503955E-05) number of electron 559.9999990 magnetization augmentation part 35.1099753 magnetization free energy = -0.676978412953E+03 energy without entropy= -0.676978412953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4707 2 -35.4707 3 -35.1212 4 -35.1212 5 -35.0252 6 -35.0252 7 -35.0252 8 -35.0252 9 -39.0760 10 -39.1942 11 -39.0256 12 -39.0256 13 -39.0063 14 -39.0063 15 -39.0063 16 -39.0063 17 -95.1123 18 -95.1123 19 -95.1123 20 -95.1123 21 -94.8459 22 -94.8459 23 -94.8459 24 -94.8459 25 -93.8324 26 -93.8324 27 -93.3406 28 -93.3406 29 -93.2279 30 -93.2279 31 -93.2279 32 -93.2279 33 -74.4079 34 -74.4079 35 -74.4079 36 -74.4079 37 -74.6047 38 -74.6047 39 -74.6047 40 -74.6047 41 -74.5973 42 -74.5973 43 -74.5973 44 -74.5973 45 -74.7832 46 -74.7832 47 -74.7832 48 -74.7832 49 -74.5900 50 -74.5900 51 -74.5900 52 -74.5900 53 -74.4975 54 -74.4975 55 -74.4975 56 -74.4975 57 -74.6787 58 -74.6787 59 -74.6787 60 -74.6787 61 -74.1626 62 -74.1626 63 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-.373E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44171 0.00000 3.88797 -0.002341 -0.000000 0.003817 5.53215 0.00000 5.46968 0.002341 -0.000000 -0.003817 2.94043 0.00000 8.84374 0.001485 -0.000000 -0.006965 16.03343 0.00000 0.51390 -0.001485 -0.000000 0.006965 22.99223 4.93941 7.79952 0.011441 -0.006591 0.015863 15.86789 4.93941 1.36413 -0.011441 -0.006591 -0.015863 5.92476 3.07758 1.46113 -0.011441 0.006591 -0.015863 13.04910 3.07758 7.89652 0.011441 0.006591 0.015863 9.48693 0.00000 4.67882 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51537 4.00850 4.72732 -0.000000 -0.000000 0.000000 14.45850 4.00850 4.63033 -0.000000 -0.000000 0.000000 19.69770 4.02237 2.15868 -0.005786 -0.029892 0.025298 19.16242 4.02237 7.00497 0.005786 -0.029892 -0.025298 9.21929 3.99462 7.10197 0.005786 0.029892 -0.025298 9.75457 3.99462 2.25568 -0.005786 0.029892 0.025298 21.32611 5.27750 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0.026897 -0.000000 0.032828 6.76171 0.00000 0.42993 -0.026897 -0.000000 -0.032828 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3794920746 eV energy without entropy= -689.3794920746 energy(sigma->0) = -689.37949207 d Force = 0.2095493E-02[ 0.177E-02, 0.242E-02] d Energy = 0.2164488E-02-0.690E-04 d Force =-0.3119014E+01[-0.312E+01,-0.312E+01] d Ewald =-0.3901228E+01 0.782E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002164 1 .order -0.002153 -0.002501 -0.001804 (g-gl).g = 0.820E-02 g.g = 0.846E-02 gl.gl = 0.662E-02 g(Force) = 0.832E-02 g(Stress)= 0.135E-03 ortho = 0.466E-03 gamma = 1.23784 trial = 0.27690 opt step = 0.99263 (harmonic = 0.99263) maximal distance =0.00896482 next E = -689.381811 (d E = -0.00448) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6454034E-03 (-0.4015795E+00) number of electron 559.9999992 magnetization augmentation part 35.1208461 magnetization free energy = -0.676977768012E+03 energy without entropy= -0.676977768012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7769340E-02 (-0.9335646E-02) number of electron 559.9999992 magnetization augmentation part 35.1110580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 0.8742 free energy = -0.676985537352E+03 energy without entropy= -0.676985537352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6335782E-03 (-0.1752200E-03) number of electron 559.9999992 magnetization augmentation part 35.1101187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 1.0757 1.6965 free energy = -0.676984903774E+03 energy without entropy= -0.676984903774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2325803E-03 (-0.1373677E-03) number of electron 559.9999992 magnetization augmentation part 35.1116403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.1308 0.9849 0.9849 free energy = -0.676984671194E+03 energy without entropy= -0.676984671194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.3233567E-05 (-0.2407319E-04) number of electron 559.9999992 magnetization augmentation part 35.1114710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 2.4120 1.0829 1.0829 0.8182 free energy = -0.676984674427E+03 energy without entropy= -0.676984674427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8351053E-06 (-0.4457432E-05) number of electron 559.9999992 magnetization augmentation part 35.1114710 magnetization free energy = -0.676984673592E+03 energy without entropy= -0.676984673592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4760 2 -35.4760 3 -35.1229 4 -35.1229 5 -35.0310 6 -35.0310 7 -35.0310 8 -35.0310 9 -39.0853 10 -39.1794 11 -39.0324 12 -39.0324 13 -39.0037 14 -39.0037 15 -39.0037 16 -39.0037 17 -95.1130 18 -95.1130 19 -95.1130 20 -95.1130 21 -94.8393 22 -94.8393 23 -94.8393 24 -94.8393 25 -93.8346 26 -93.8346 27 -93.3434 28 -93.3434 29 -93.2314 30 -93.2314 31 -93.2314 32 -93.2314 33 -74.3996 34 -74.3996 35 -74.3996 36 -74.3996 37 -74.5947 38 -74.5947 39 -74.5947 40 -74.5947 41 -74.5935 42 -74.5935 43 -74.5935 44 -74.5935 45 -74.7935 46 -74.7935 47 -74.7935 48 -74.7935 49 -74.5808 50 -74.5809 51 -74.5808 52 -74.5809 53 -74.4800 54 -74.4800 55 -74.4800 56 -74.4800 57 -74.6887 58 -74.6887 59 -74.6887 60 -74.6887 61 -74.1758 62 -74.1758 63 -74.1758 64 -74.1758 65 -75.2011 66 -75.2011 67 -74.8609 68 -74.8609 69 -75.0748 70 -75.0748 71 -75.0748 72 -75.0748 73 -74.8435 74 -74.8435 75 -74.8435 76 -74.8435 77 -75.2786 78 -75.2786 79 -75.2786 80 -75.2786 81 -75.1251 82 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3818341414 eV energy without entropy= -689.3818341414 energy(sigma->0) = -689.38183414 d Force = 0.2350853E-02[ 0.125E-03, 0.458E-02] d Energy = 0.2342067E-02 0.879E-05 d Force =-0.8081809E+01[-0.810E+01,-0.807E+01] d Ewald =-0.1010195E+02 0.202E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2455640E-02 (-0.4395229E-01) number of electron 559.9999993 magnetization augmentation part 35.1156883 magnetization free energy = -0.676987130068E+03 energy without entropy= -0.676987130068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8846691E-03 (-0.1057611E-02) number of electron 559.9999993 magnetization augmentation part 35.1111843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.676988014737E+03 energy without entropy= -0.676988014737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6396884E-04 (-0.1987998E-04) number of electron 559.9999993 magnetization augmentation part 35.1105326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 1.0643 1.7824 free energy = -0.676987950768E+03 energy without entropy= -0.676987950768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1647285E-04 (-0.1375897E-04) number of electron 559.9999993 magnetization augmentation part 35.1111370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.0910 1.0217 1.0217 free energy = -0.676987934295E+03 energy without entropy= -0.676987934295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.9940704E-06 (-0.2124060E-05) number of electron 559.9999993 magnetization augmentation part 35.1111370 magnetization free energy = -0.676987933301E+03 energy without entropy= -0.676987933301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4769 2 -35.4769 3 -35.1217 4 -35.1217 5 -35.0318 6 -35.0318 7 -35.0318 8 -35.0318 9 -39.0860 10 -39.1782 11 -39.0352 12 -39.0352 13 -39.0065 14 -39.0065 15 -39.0065 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-38.5316 100 -38.5316 101 -38.5316 102 -38.5316 103 -38.2412 104 -38.2412 105 -38.2412 106 -38.2412 107 -38.4992 108 -38.4992 109 -38.4992 110 -38.4992 111 -39.0487 112 -39.0487 113 -39.0487 114 -39.0487 115 -38.7391 116 -38.7391 117 -38.7391 118 -38.7391 119 -38.6153 120 -38.6153 121 -38.6153 122 -38.6153 123 -38.4658 124 -38.4658 125 -38.4658 126 -38.4658 127 -38.5767 128 -38.5767 129 -38.7312 130 -38.7312 E-fermi : -0.2373 XC(G=0): -8.5517 alpha+bet : -7.7407 Fermi energy: -0.2372902355 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1950 2.00000 2 -28.1950 2.00000 3 -27.8565 2.00000 4 -27.8564 2.00000 5 -27.7619 2.00000 6 -27.7619 2.00000 7 -27.7561 2.00000 8 -27.7560 2.00000 9 -23.5430 2.00000 10 -23.5339 2.00000 11 -23.4775 2.00000 12 -23.4743 2.00000 13 -23.2527 2.00000 14 -23.2470 2.00000 15 -23.1928 2.00000 16 -23.1883 2.00000 17 -20.0710 2.00000 18 -20.0460 2.00000 19 -19.9987 2.00000 20 -19.9763 2.00000 21 -19.9355 2.00000 22 -19.9143 2.00000 23 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-0.016352 -0.000000 0.003609 15.03842 0.00000 6.82570 0.016352 -0.000000 -0.003609 2.23881 0.00000 5.74770 0.006735 -0.000000 0.007501 16.73874 0.00000 3.61977 -0.006735 -0.000000 -0.007501 23.41805 6.22241 1.07402 0.001601 0.005382 -0.002557 15.44505 6.22241 8.10853 -0.001601 0.005382 0.002557 5.50227 1.79709 8.20099 -0.001601 -0.005382 0.002557 13.47527 1.79709 1.16648 0.001601 -0.005382 -0.002557 20.44361 3.86029 8.59094 -0.006167 0.021040 -0.024122 18.41949 3.86029 0.59161 0.006167 0.021040 0.024122 8.47672 4.15921 0.68407 0.006167 -0.021040 0.024122 10.50083 4.15921 8.68340 -0.006167 -0.021040 -0.024122 20.92157 4.17112 3.84823 0.008697 0.010852 -0.000275 17.94152 4.17112 5.33432 -0.008697 0.010852 0.000275 7.99875 3.84838 5.42678 -0.008697 -0.010852 0.000275 10.97880 3.84838 3.94069 0.008697 -0.010852 -0.000275 20.74213 5.09897 6.08169 -0.006556 0.013973 0.008384 18.12096 5.09897 3.10086 0.006556 0.013973 -0.008384 8.17819 2.92053 3.19332 0.006556 -0.013973 -0.008384 10.79936 2.92053 6.17415 -0.006556 -0.013973 0.008384 20.88911 6.59375 4.14592 -0.007079 -0.007875 0.006217 17.97398 6.59375 5.03663 0.007079 -0.007875 -0.006217 8.03121 1.42576 5.12909 0.007079 0.007875 -0.006217 10.94634 1.42576 4.23838 -0.007079 0.007875 0.006217 20.38761 1.44705 8.89099 0.022092 0.007930 -0.023110 18.47548 1.44705 0.29156 -0.022092 0.007930 0.023110 8.53271 6.57246 0.38402 -0.022092 -0.007930 0.023110 10.44484 6.57246 8.98345 0.022092 -0.007930 -0.023110 21.28391 2.95343 1.28613 0.014033 -0.004374 0.021648 17.57918 2.95343 7.89641 -0.014033 -0.004374 -0.021648 7.63641 5.06607 7.98888 -0.014033 0.004374 -0.021648 11.34114 5.06607 1.37860 0.014033 0.004374 0.021648 22.81458 5.34752 4.84986 0.029673 0.006130 -0.010496 16.04852 5.34752 4.33269 -0.029673 0.006130 0.010496 6.10574 2.67198 4.42515 -0.029673 -0.006130 0.010496 12.87181 2.67198 4.94232 0.029673 -0.006130 -0.010496 3.40118 2.69268 0.10813 0.048464 -0.015276 -0.002308 15.57637 2.69268 9.25934 -0.048464 -0.015276 0.002308 25.51914 5.32682 9.16688 -0.048464 0.015276 0.002308 13.34395 5.32682 0.01567 0.048464 0.015276 -0.002308 0.73495 0.00000 1.95025 0.005459 -0.000000 0.024653 18.24260 0.00000 7.41722 -0.005459 -0.000000 -0.024653 9.99696 0.00000 6.64652 -0.013990 -0.000000 -0.034299 8.98059 0.00000 2.72095 0.013990 -0.000000 0.034299 3.64050 2.72396 6.09457 -0.015536 -0.022237 0.005445 15.33705 2.72396 3.27290 0.015536 -0.022237 -0.005445 25.27982 5.29554 3.18044 0.015536 0.022237 -0.005445 13.58327 5.29554 6.00211 -0.015536 0.022237 0.005445 20.42077 5.83779 1.50203 0.007688 0.020987 -0.016348 18.44232 5.83779 7.68052 -0.007688 0.020987 0.016348 8.49955 2.18172 7.77298 -0.007688 -0.020987 0.016348 10.47800 2.18172 1.59449 0.007688 -0.020987 -0.016348 19.82494 2.20548 6.24099 0.009255 -0.021501 0.012647 19.03816 2.20548 2.94156 -0.009255 -0.021501 -0.012647 9.09539 5.81402 3.03402 -0.009255 0.021501 -0.012647 9.88216 5.81402 6.33345 0.009255 0.021501 0.012647 3.62568 3.01142 3.17637 -0.029955 -0.032278 -0.013800 15.35187 3.01142 6.19110 0.029955 -0.032278 0.013800 25.29464 5.00808 6.09864 0.029955 0.032278 0.013800 13.56845 5.00808 3.08391 -0.029955 0.032278 -0.013800 12.24683 0.00000 7.95099 0.007299 -0.000000 -0.024777 6.73072 0.00000 1.41648 -0.007299 -0.000000 0.024777 1.70314 0.00000 2.11880 0.009256 -0.000000 0.005128 17.27440 0.00000 7.24867 -0.009256 -0.000000 -0.005128 0.31070 0.00000 2.82576 0.007784 -0.000000 -0.054871 18.66684 0.00000 6.54171 -0.007784 -0.000000 0.054871 10.90803 0.00000 7.05741 0.023067 -0.000000 0.019134 8.06952 0.00000 2.31006 -0.023067 -0.000000 -0.019134 9.39164 0.00000 7.40593 0.014151 -0.000000 0.029802 9.58591 0.00000 1.96154 -0.014151 -0.000000 -0.029802 4.25389 2.42613 6.83355 0.004554 0.012994 0.004006 14.72366 2.42613 2.53392 -0.004554 0.012994 -0.004006 24.66644 5.59338 2.44146 -0.004554 -0.012994 -0.004006 14.19666 5.59338 6.74109 0.004554 -0.012994 0.004006 3.11375 1.91650 5.85371 0.018102 0.039372 0.016430 15.86379 1.91650 3.51376 -0.018102 0.039372 -0.016430 25.80657 6.10300 3.42130 -0.018102 -0.039372 -0.016430 13.05653 6.10300 5.76125 0.018102 -0.039372 0.016430 21.31734 5.80475 1.08478 -0.006723 -0.021684 -0.001534 17.54576 5.80475 8.09777 0.006723 -0.021684 0.001534 7.60298 2.21475 8.19023 0.006723 0.021684 0.001534 11.37456 2.21475 1.17724 -0.006723 0.021684 -0.001534 20.59084 6.28273 2.36753 0.011602 0.009370 0.027744 18.27225 6.28273 6.81502 -0.011602 0.009370 -0.027744 8.32948 1.73677 6.90748 -0.011602 -0.009370 -0.027744 10.64807 1.73677 2.45999 0.011602 -0.009370 0.027744 20.49975 2.14792 5.54023 0.004516 0.007543 -0.017302 18.36334 2.14792 3.64232 -0.004516 0.007543 0.017302 8.42057 5.87158 3.73478 -0.004516 -0.007543 0.017302 10.55698 5.87158 5.63269 0.004516 -0.007543 -0.017302 20.17026 1.69991 7.01584 0.008473 0.017423 -0.031999 18.69283 1.69991 2.16671 -0.008473 0.017423 0.031999 8.75006 6.31959 2.25917 -0.008473 -0.017423 0.031999 10.22749 6.31959 7.10830 0.008473 -0.017423 -0.031999 3.69918 2.02771 3.09299 0.007646 0.017310 0.004865 15.27837 2.02771 6.27448 -0.007646 0.017310 -0.004865 25.22115 5.99179 6.18201 -0.007646 -0.017310 -0.004865 13.64195 5.99179 3.00053 0.007646 -0.017310 0.004865 22.67384 3.23081 2.51648 -0.002947 -0.011239 0.011805 16.18926 3.23081 6.66607 0.002947 -0.011239 -0.011805 6.24648 4.78869 6.75853 0.002947 0.011239 -0.011805 12.73106 4.78869 2.60894 -0.002947 0.011239 0.011805 13.19359 0.00000 7.65571 0.031453 -0.000000 -0.013472 5.78396 0.00000 1.71176 -0.031453 -0.000000 0.013472 12.22160 0.00000 8.93112 0.022461 -0.000000 0.014559 6.75594 0.00000 0.43635 -0.022461 -0.000000 -0.014559 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3833352607 eV energy without entropy= -689.3833352607 energy(sigma->0) = -689.38333526 d Force = 0.1518860E-02[ 0.124E-02, 0.180E-02] d Energy = 0.1501119E-02 0.177E-04 d Force =-0.2018708E+01[-0.202E+01,-0.202E+01] d Ewald =-0.2949954E+01 0.931E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001501 1 .order -0.001467 -0.001753 -0.001181 (g-gl).g = 0.139E-01 g.g = 0.123E-01 gl.gl = 0.846E-02 g(Force) = 0.120E-01 g(Stress)= 0.288E-03 ortho =-0.193E-03 gamma = 1.64883 trial = 0.14639 opt step = 0.44837 (harmonic = 0.44837) maximal distance =0.00682644 next E = -689.384519 (d E = -0.00268) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1502865E-02 (-0.1864068E+00) number of electron 559.9999997 magnetization augmentation part 35.1199574 magnetization free energy = -0.676989437160E+03 energy without entropy= -0.676989437160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3700222E-02 (-0.4444908E-02) number of electron 559.9999997 magnetization augmentation part 35.1106730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 0.9376 free energy = -0.676993137382E+03 energy without entropy= -0.676993137382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2875537E-03 (-0.8418404E-04) number of electron 559.9999997 magnetization augmentation part 35.1091944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 1.0646 1.7764 free energy = -0.676992849828E+03 energy without entropy= -0.676992849828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7309818E-04 (-0.5926393E-04) number of electron 559.9999997 magnetization augmentation part 35.1103970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 2.0842 1.0258 1.0258 free energy = -0.676992776730E+03 energy without entropy= -0.676992776730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4050962E-06 (-0.9666585E-05) number of electron 559.9999997 magnetization augmentation part 35.1103970 magnetization free energy = -0.676992776325E+03 energy without entropy= -0.676992776325E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4768 2 -35.4768 3 -35.1189 4 -35.1189 5 -35.0319 6 -35.0319 7 -35.0319 8 -35.0319 9 -39.0863 10 -39.1792 11 -39.0399 12 -39.0399 13 -39.0140 14 -39.0140 15 -39.0140 16 -39.0140 17 -95.1165 18 -95.1165 19 -95.1165 20 -95.1165 21 -94.8389 22 -94.8389 23 -94.8389 24 -94.8389 25 -93.8321 26 -93.8321 27 -93.3417 28 -93.3417 29 -93.2313 30 -93.2313 31 -93.2313 32 -93.2313 33 -74.4009 34 -74.4009 35 -74.4009 36 -74.4009 37 -74.6095 38 -74.6095 39 -74.6095 40 -74.6095 41 -74.5981 42 -74.5981 43 -74.5981 44 -74.5981 45 -74.7954 46 -74.7954 47 -74.7954 48 -74.7954 49 -74.5839 50 -74.5839 51 -74.5839 52 -74.5839 53 -74.4882 54 -74.4882 55 -74.4882 56 -74.4882 57 -74.6865 58 -74.6865 59 -74.6865 60 -74.6865 61 -74.1601 62 -74.1601 63 -74.1601 64 -74.1601 65 -75.2014 66 -75.2014 67 -74.8587 68 -74.8587 69 -75.0838 70 -75.0838 71 -75.0838 72 -75.0838 73 -74.8477 74 -74.8478 75 -74.8477 76 -74.8478 77 -75.2958 78 -75.2958 79 -75.2958 80 -75.2958 81 -75.1272 82 -75.1272 83 -75.1272 84 -75.1272 85 -75.0590 86 -75.0590 87 -38.7460 88 -38.7460 89 -39.1058 90 -39.1058 91 -37.9919 92 -37.9919 93 -38.9645 94 -38.9645 95 -38.2560 96 -38.2560 97 -38.2560 98 -38.2560 99 -38.5459 100 -38.5459 101 -38.5459 102 -38.5459 103 -38.2475 104 -38.2475 105 -38.2475 106 -38.2475 107 -38.4965 108 -38.4965 109 -38.4965 110 -38.4965 111 -39.0469 112 -39.0469 113 -39.0469 114 -39.0469 115 -38.7536 116 -38.7536 117 -38.7536 118 -38.7536 119 -38.6162 120 -38.6162 121 -38.6162 122 -38.6162 123 -38.4646 124 -38.4646 125 -38.4646 126 -38.4646 127 -38.5726 128 -38.5726 129 -38.7188 130 -38.7188 E-fermi : -0.2381 XC(G=0): -8.5503 alpha+bet : -7.7385 Fermi energy: -0.2380945284 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1950 2.00000 2 -28.1950 2.00000 3 -27.8539 2.00000 4 -27.8538 2.00000 5 -27.7621 2.00000 6 -27.7620 2.00000 7 -27.7562 2.00000 8 -27.7562 2.00000 9 -23.5504 2.00000 10 -23.5413 2.00000 11 -23.4848 2.00000 12 -23.4816 2.00000 13 -23.2512 2.00000 14 -23.2454 2.00000 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19.03892 2.20705 2.94796 -0.044403 -0.024566 0.022228 9.09575 5.81364 3.03832 -0.044403 0.024566 0.022228 9.88457 5.81364 6.33404 0.044403 0.024566 -0.022228 3.62633 3.01109 3.17831 -0.043728 -0.022034 -0.018424 15.35400 3.01109 6.19404 0.043728 -0.022034 0.018424 25.29716 5.00960 6.10369 0.043728 0.022034 0.018424 13.56949 5.00960 3.08796 -0.043728 0.022034 -0.018424 12.25161 0.00000 7.95186 0.023668 0.000000 0.027068 6.72871 0.00000 1.42049 -0.023668 0.000000 -0.027068 1.69989 0.00000 2.12193 0.031852 0.000000 0.014169 17.28043 0.00000 7.25042 -0.031852 0.000000 -0.014169 0.30726 0.00000 2.82737 -0.014845 0.000000 0.002402 18.67306 0.00000 6.54498 0.014845 0.000000 -0.002402 10.91182 0.00000 7.06020 -0.018480 0.000000 -0.006323 8.06851 0.00000 2.31215 0.018480 0.000000 0.006323 9.39507 0.00000 7.40873 0.008518 0.000000 0.027025 9.58526 0.00000 1.96362 -0.008518 0.000000 -0.027025 4.25425 2.42989 6.83766 0.010264 0.008341 0.006780 14.72607 2.42989 2.53470 -0.010264 0.008341 -0.006780 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3845229911 eV energy without entropy= -689.3845229911 energy(sigma->0) = -689.38452299 d Force = 0.1327423E-02[ 0.101E-03, 0.255E-02] d Energy = 0.1187730E-02 0.140E-03 d Force =-0.4180358E+01[-0.419E+01,-0.417E+01] d Ewald =-0.6100287E+01 0.192E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2210559E-02 (-0.1935635E-01) number of electron 559.9999997 magnetization augmentation part 35.1141419 magnetization free energy = -0.676994987289E+03 energy without entropy= -0.676994987289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3591641E-03 (-0.4657670E-03) number of electron 559.9999997 magnetization augmentation part 35.1105718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 0.9621 free energy = -0.676995346453E+03 energy without entropy= -0.676995346453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2567297E-04 (-0.1055176E-04) number of electron 559.9999997 magnetization augmentation part 35.1093370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 1.0445 1.9180 free energy = -0.676995320780E+03 energy without entropy= -0.676995320780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6023125E-05 (-0.6343387E-05) number of electron 559.9999997 magnetization augmentation part 35.1093370 magnetization free energy = -0.676995314757E+03 energy without entropy= -0.676995314757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4771 2 -35.4771 3 -35.1178 4 -35.1178 5 -35.0330 6 -35.0330 7 -35.0330 8 -35.0330 9 -39.0873 10 -39.1787 11 -39.0434 12 -39.0434 13 -39.0158 14 -39.0158 15 -39.0158 16 -39.0158 17 -95.1194 18 -95.1194 19 -95.1194 20 -95.1194 21 -94.8402 22 -94.8402 23 -94.8402 24 -94.8402 25 -93.8318 26 -93.8318 27 -93.3405 28 -93.3405 29 -93.2311 30 -93.2311 31 -93.2311 32 -93.2311 33 -74.4017 34 -74.4017 35 -74.4017 36 -74.4017 37 -74.6116 38 -74.6116 39 -74.6116 40 -74.6116 41 -74.5998 42 -74.5998 43 -74.5998 44 -74.5998 45 -74.7969 46 -74.7969 47 -74.7969 48 -74.7969 49 -74.5838 50 -74.5838 51 -74.5838 52 -74.5838 53 -74.4873 54 -74.4873 55 -74.4873 56 -74.4873 57 -74.6889 58 -74.6889 59 -74.6889 60 -74.6889 61 -74.1618 62 -74.1618 63 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2.00000 252 -1.1081 2.00000 253 -1.1056 2.00000 254 -1.0726 2.00000 255 -1.0704 2.00000 256 -1.0575 2.00000 257 -1.0447 2.00000 258 -1.0288 2.00000 259 -1.0240 2.00000 260 -1.0076 2.00000 261 -0.9808 2.00000 262 -0.9792 2.00000 263 -0.9699 2.00000 264 -0.9690 2.00000 265 -0.9677 2.00000 266 -0.9554 2.00000 267 -0.8995 2.00000 268 -0.8887 2.00000 269 -0.8634 2.00000 270 -0.8390 2.00000 271 -0.8048 2.00000 272 -0.7994 2.00000 273 -0.7953 2.00000 274 -0.7733 2.00000 275 -0.6961 2.00000 276 -0.6951 2.00000 277 -0.6897 2.00000 278 -0.6815 2.00000 279 -0.5051 2.00000 280 -0.4923 2.00000 281 4.4723 0.00000 282 5.6035 0.00000 283 5.7858 0.00000 284 6.1158 0.00000 285 6.2190 0.00000 286 6.3764 0.00000 287 6.4373 0.00000 288 6.4967 0.00000 289 6.6354 0.00000 290 6.7365 0.00000 291 6.8427 0.00000 292 6.9356 0.00000 293 6.9821 0.00000 294 7.0295 0.00000 295 7.1591 0.00000 296 7.1665 0.00000 297 7.1826 0.00000 298 7.2724 0.00000 299 7.3847 0.00000 300 7.4958 0.00000 301 7.5044 0.00000 302 7.5075 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-0.000000 -0.027607 6.75186 0.00000 0.43999 -0.019141 -0.000000 0.027607 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3855516100 eV energy without entropy= -689.3855516100 energy(sigma->0) = -689.38555161 d Force = 0.9637632E-03[ 0.748E-03, 0.118E-02] d Energy = 0.1028619E-02-0.649E-04 d Force = 0.4558834E+00[ 0.455E+00, 0.457E+00] d Ewald =-0.5412757E+00 0.997E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001029 1 .order -0.000988 -0.001211 -0.000766 (g-gl).g = 0.549E-02 g.g = 0.599E-02 gl.gl = 0.123E-01 g(Force) = 0.556E-02 g(Stress)= 0.433E-03 ortho =-0.299E-03 gamma = 0.44663 trial = 0.20678 opt step = 0.38402 (harmonic = 0.56263) maximal distance =0.00277050 next E = -689.385905 (d E = -0.00138) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1637913E-02 (-0.1429002E-01) number of electron 559.9999997 magnetization augmentation part 35.1127018 magnetization free energy = -0.676996958694E+03 energy without entropy= -0.676996958694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2607192E-03 (-0.3434009E-03) number of electron 559.9999997 magnetization augmentation part 35.1096419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 0.9773 free energy = -0.676997219413E+03 energy without entropy= -0.676997219413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2028824E-04 (-0.7974338E-05) number of electron 559.9999997 magnetization augmentation part 35.1086141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 1.0363 1.9381 free energy = -0.676997199125E+03 energy without entropy= -0.676997199125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4466761E-05 (-0.5093767E-05) number of electron 559.9999997 magnetization augmentation part 35.1086141 magnetization free energy = -0.676997194658E+03 energy without entropy= -0.676997194658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4774 2 -35.4774 3 -35.1171 4 -35.1171 5 -35.0343 6 -35.0343 7 -35.0343 8 -35.0343 9 -39.0882 10 -39.1784 11 -39.0465 12 -39.0465 13 -39.0170 14 -39.0170 15 -39.0170 16 -39.0170 17 -95.1214 18 -95.1214 19 -95.1214 20 -95.1214 21 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329 8.3751 0.00000 330 8.4206 0.00000 331 8.4628 0.00000 332 8.4985 0.00000 333 8.5199 0.00000 334 8.5366 0.00000 335 8.5394 0.00000 336 8.5776 0.00000 337 8.6156 0.00000 338 8.6256 0.00000 339 8.7032 0.00000 340 8.7281 0.00000 341 8.7504 0.00000 342 8.7642 0.00000 343 8.7988 0.00000 344 8.8130 0.00000 345 8.8213 0.00000 346 8.8674 0.00000 347 8.9113 0.00000 348 8.9517 0.00000 349 8.9548 0.00000 350 9.0444 0.00000 351 9.0586 0.00000 352 9.0625 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1955 2.00000 2 -28.1955 2.00000 3 -27.8521 2.00000 4 -27.8521 2.00000 5 -27.7644 2.00000 6 -27.7644 2.00000 7 -27.7585 2.00000 8 -27.7585 2.00000 9 -23.5489 2.00000 10 -23.5413 2.00000 11 -23.4848 2.00000 12 -23.4800 2.00000 13 -23.2457 2.00000 14 -23.2390 2.00000 15 -23.1845 2.00000 16 -23.1808 2.00000 17 -20.0881 2.00000 18 -20.0626 2.00000 19 -20.0215 2.00000 20 -19.9990 2.00000 21 -19.9277 2.00000 22 -19.9063 2.00000 23 -19.9023 2.00000 24 -19.8994 2.00000 25 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0.5126888E-03[ 0.384E-03, 0.641E-03] d Energy = 0.5824751E-03-0.698E-04 d Force = 0.3890262E+00[ 0.388E+00, 0.390E+00] d Ewald =-0.4655888E+00 0.855E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2016135E-02 (-0.5705766E-01) number of electron 559.9999998 magnetization augmentation part 35.1148884 magnetization free energy = -0.676999215259E+03 energy without entropy= -0.676999215259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1039785E-02 (-0.1362431E-02) number of electron 559.9999998 magnetization augmentation part 35.1086387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 0.9675 free energy = -0.677000255044E+03 energy without entropy= -0.677000255044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8271638E-04 (-0.3144391E-04) number of electron 559.9999998 magnetization augmentation part 35.1064164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 1.0409 1.9284 free energy = -0.677000172328E+03 energy without entropy= -0.677000172328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1740979E-04 (-0.1993408E-04) number of electron 559.9999998 magnetization augmentation part 35.1069696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.2206 0.9952 0.9952 free energy = -0.677000154918E+03 energy without entropy= -0.677000154918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.2186185E-05 (-0.3310492E-05) number of electron 559.9999998 magnetization augmentation part 35.1069696 magnetization free energy = -0.677000152732E+03 energy without entropy= -0.677000152732E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4781 2 -35.4781 3 -35.1160 4 -35.1160 5 -35.0368 6 -35.0368 7 -35.0368 8 -35.0368 9 -39.0898 10 -39.1782 11 -39.0526 12 -39.0525 13 -39.0193 14 -39.0193 15 -39.0193 16 -39.0193 17 -95.1250 18 -95.1249 19 -95.1250 20 -95.1249 21 -94.8429 22 -94.8429 23 -94.8429 24 -94.8429 25 -93.8317 26 -93.8317 27 -93.3375 28 -93.3375 29 -93.2310 30 -93.2310 31 -93.2310 32 -93.2310 33 -74.4000 34 -74.4000 35 -74.4000 36 -74.4000 37 -74.6162 38 -74.6162 39 -74.6162 40 -74.6162 41 -74.6065 42 -74.6065 43 -74.6065 44 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12.73097 4.79539 2.61607 -0.058920 -0.001960 -0.023201 13.20326 0.00000 7.65610 -0.010309 0.000000 -0.003177 5.77738 0.00000 1.71933 0.010309 0.000000 0.003177 12.23188 0.00000 8.93311 0.019080 0.000000 -0.000686 6.74877 0.00000 0.44231 -0.019080 0.000000 0.000686 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3864877584 eV energy without entropy= -689.3864877584 energy(sigma->0) = -689.38648776 d Force = 0.3026368E-03[-0.164E-03, 0.769E-03] d Energy = 0.3536733E-03-0.510E-04 d Force = 0.7732826E+00[ 0.770E+00, 0.776E+00] d Ewald =-0.9357284E+00 0.171E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2088387E-02 (-0.3221329E-01) number of electron 559.9999999 magnetization augmentation part 35.1096044 magnetization free energy = -0.677002243305E+03 energy without entropy= -0.677002243305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6195618E-03 (-0.7477634E-03) number of electron 559.9999999 magnetization augmentation part 35.1063844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.677002862867E+03 energy without entropy= -0.677002862867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4394679E-04 (-0.1486565E-04) number of electron 559.9999999 magnetization augmentation part 35.1057257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 1.0196 1.9119 free energy = -0.677002818920E+03 energy without entropy= -0.677002818920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1256855E-04 (-0.1226897E-04) number of electron 559.9999999 magnetization augmentation part 35.1060521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 2.1725 0.9220 0.9220 free energy = -0.677002806352E+03 energy without entropy= -0.677002806352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.8044444E-06 (-0.1807130E-05) number of electron 559.9999999 magnetization augmentation part 35.1060521 magnetization free energy = -0.677002805547E+03 energy without entropy= -0.677002805547E+03 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44354 0.00000 3.89242 -0.002829 -0.000000 0.007261 5.53626 0.00000 5.48315 0.002829 -0.000000 -0.007261 2.94784 0.00000 8.85724 0.000075 -0.000000 -0.000118 16.03195 0.00000 0.51833 -0.000075 -0.000000 0.000118 22.99585 4.94267 7.82928 0.008699 -0.002690 -0.003865 15.86926 4.94267 1.36644 -0.008699 -0.002690 0.003865 5.92660 3.08097 1.45637 -0.008699 0.002690 0.003865 13.05319 3.08097 7.91920 0.008699 0.002690 -0.003865 9.48990 0.00000 4.68779 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51857 4.01182 4.73275 -0.000000 -0.000000 0.000000 14.46123 4.01182 4.64282 -0.000000 -0.000000 -0.000000 19.69365 4.02008 2.18017 0.024821 0.000635 -0.023048 19.17146 4.02008 7.01556 -0.024821 0.000635 0.023048 9.22880 4.00355 7.10548 -0.024821 -0.000635 0.023048 9.75100 4.00355 2.27009 0.024821 -0.000635 -0.023048 21.32927 5.28353 4.74801 -0.002661 -0.006951 -0.000109 17.53584 5.28353 4.44771 0.002661 -0.006951 0.000109 7.59318 2.74011 4.53764 0.002661 0.006951 0.000109 11.38661 2.74011 4.83793 -0.002661 0.006951 -0.000109 17.04916 2.74752 9.27901 0.008719 0.014770 0.004577 21.81595 2.74752 -0.08328 -0.008719 0.014770 -0.004577 11.87329 5.27612 0.00664 -0.008719 -0.014770 -0.004577 7.10651 5.27612 9.36893 0.008719 -0.014770 0.004577 3.92852 0.00000 2.54914 -0.000307 -0.000000 -0.001594 15.05127 0.00000 6.82643 0.000307 -0.000000 0.001594 2.24563 0.00000 5.76020 0.006600 -0.000000 0.007613 16.73416 0.00000 3.61537 -0.006600 -0.000000 -0.007613 23.41694 6.22738 1.07824 0.003746 0.001267 0.003933 15.44817 6.22738 8.11749 -0.003746 0.001267 -0.003933 5.50552 1.79625 8.20741 -0.003746 -0.001267 -0.003933 13.47428 1.79625 1.16816 0.003746 -0.001267 0.003933 20.44324 3.85879 8.60091 0.004378 -0.012548 0.021752 18.42187 3.85879 0.59482 -0.004378 -0.012548 -0.021752 8.47922 4.16485 0.68474 -0.004378 0.012548 -0.021752 10.50058 4.16485 8.69083 0.004378 0.012548 0.021752 20.91995 4.17393 3.85857 0.014055 0.001965 0.002695 17.94516 4.17393 5.33715 -0.014055 0.001965 -0.002695 8.00250 3.84971 5.42708 -0.014055 -0.001965 -0.002695 10.97729 3.84971 3.94850 0.014055 -0.001965 0.002695 20.74425 5.10330 6.09187 0.011482 0.001660 -0.000704 18.12086 5.10330 3.10386 -0.011482 0.001660 0.000704 8.17820 2.92033 3.19378 -0.011482 -0.001660 0.000704 10.80159 2.92033 6.18179 0.011482 -0.001660 -0.000704 20.88989 6.59698 4.15557 -0.003427 -0.023538 0.000234 17.97522 6.59698 5.04015 0.003427 -0.023538 -0.000234 8.03256 1.42666 5.13008 0.003427 0.023538 -0.000234 10.94723 1.42666 4.24549 -0.003427 0.023538 0.000234 20.39059 1.44536 8.90152 0.013714 0.023047 -0.012932 18.47452 1.44536 0.29421 -0.013714 0.023047 0.012932 8.53186 6.57827 0.38413 -0.013714 -0.023047 0.012932 10.44793 6.57827 8.99144 0.013714 -0.023047 -0.012932 21.28411 2.95003 1.29682 0.010867 0.008569 -0.025413 17.58100 2.95003 7.89890 -0.010867 0.008569 0.025413 7.63835 5.07361 7.98883 -0.010867 -0.008569 0.025413 11.34145 5.07361 1.38674 0.010867 -0.008569 -0.025413 22.81675 5.35079 4.85582 -0.012330 -0.005944 -0.005433 16.04836 5.35079 4.33990 0.012330 -0.005944 0.005433 6.10570 2.67285 4.42983 0.012330 0.005944 0.005433 12.87409 2.67285 4.94574 -0.012330 0.005944 -0.005433 3.40141 2.69211 0.11021 -0.019531 -0.000089 0.003393 15.57839 2.69211 9.26536 0.019531 -0.000089 -0.003393 25.52104 5.33153 9.17544 0.019531 0.000089 -0.003393 13.34407 5.33153 0.02029 -0.019531 0.000089 0.003393 0.72793 0.00000 1.95617 0.014518 -0.000000 -0.007220 18.25186 0.00000 7.41941 -0.014518 -0.000000 0.007220 10.00169 0.00000 6.65034 -0.011504 -0.000000 0.029740 8.97810 0.00000 2.72523 0.011504 -0.000000 -0.029740 3.63983 2.73072 6.10411 0.010768 0.027318 0.003491 15.33996 2.73072 3.27146 -0.010768 0.027318 -0.003491 25.28262 5.29292 3.18154 -0.010768 -0.027318 -0.003491 13.58249 5.29292 6.01419 0.010768 -0.027318 0.003491 20.41970 5.83821 1.51264 0.003157 0.018355 0.004646 18.44541 5.83821 7.68309 -0.003157 0.018355 -0.004646 8.50275 2.18543 7.77301 -0.003157 -0.018355 -0.004646 10.47704 2.18543 1.60256 0.003157 -0.018355 0.004646 19.82983 2.20865 6.24194 -0.021838 0.011558 -0.005452 19.03528 2.20865 2.95379 0.021838 0.011558 0.005452 9.09262 5.81498 3.04371 0.021838 -0.011558 0.005452 9.88717 5.81498 6.33186 -0.021838 -0.011558 -0.005452 3.62436 3.01016 3.18013 0.027164 0.012544 0.032276 15.35543 3.01016 6.19544 -0.027164 0.012544 -0.032276 25.29809 5.01348 6.10552 -0.027164 -0.012544 -0.032276 13.56702 5.01348 3.09021 0.027164 -0.012544 0.032276 12.25678 0.00000 7.95190 0.031564 -0.000000 -0.021973 6.72301 0.00000 1.42368 -0.031564 -0.000000 0.021973 1.69598 0.00000 2.12709 0.001232 -0.000000 0.007476 17.28381 0.00000 7.24848 -0.001232 -0.000000 -0.007476 0.30075 0.00000 2.82978 0.004441 -0.000000 -0.037288 18.67904 0.00000 6.54579 -0.004441 -0.000000 0.037288 10.91334 0.00000 7.06181 0.003734 -0.000000 -0.009995 8.06645 0.00000 2.31376 -0.003734 -0.000000 0.009995 9.39797 0.00000 7.41212 0.022716 -0.000000 -0.009957 9.58182 0.00000 1.96345 -0.022716 -0.000000 0.009957 4.25317 2.43616 6.84379 0.019379 0.001258 0.010991 14.72662 2.43616 2.53178 -0.019379 0.001258 -0.010991 24.66928 5.58748 2.44186 -0.019379 -0.001258 -0.010991 14.19583 5.58748 6.75387 0.019379 -0.001258 0.010991 3.11785 1.92147 5.86471 -0.013671 -0.006481 0.001533 15.86194 1.92147 3.51086 0.013671 -0.006481 -0.001533 25.80460 6.10217 3.42094 0.013671 0.006481 -0.001533 13.06051 6.10217 5.77478 -0.013671 0.006481 0.001533 21.31473 5.80587 1.09238 -0.003411 -0.017534 0.005338 17.55038 5.80587 8.10334 0.003411 -0.017534 -0.005338 7.60772 2.21777 8.19327 0.003411 0.017534 -0.005338 11.37208 2.21777 1.18231 -0.003411 0.017534 0.005338 20.59107 6.28130 2.37965 0.010345 0.004851 -0.004027 18.27404 6.28130 6.81607 -0.010345 0.004851 0.004027 8.33138 1.74233 6.90600 -0.010345 -0.004851 0.004027 10.64841 1.74233 2.46957 0.010345 -0.004851 -0.004027 20.50809 2.16076 5.54441 0.018465 -0.000845 -0.035370 18.35702 2.16076 3.65131 -0.018465 -0.000845 0.035370 8.41436 5.86288 3.74124 -0.018465 0.000845 0.035370 10.56543 5.86288 5.63433 0.018465 0.000845 -0.035370 20.17496 1.70355 7.01514 0.033802 -0.022766 0.010020 18.69015 1.70355 2.18058 -0.033802 -0.022766 -0.010020 8.74750 6.32009 2.27051 -0.033802 0.022766 -0.010020 10.23230 6.32009 7.10507 0.033802 0.022766 0.010020 3.70212 2.02776 3.09733 0.002385 -0.027586 -0.001849 15.27767 2.02776 6.27824 -0.002385 -0.027586 0.001849 25.22033 5.99587 6.18832 -0.002385 0.027586 0.001849 13.64478 5.99587 3.00741 0.002385 0.027586 -0.001849 22.67235 3.22684 2.52648 -0.043613 -0.002350 -0.014768 16.19276 3.22684 6.66925 0.043613 -0.002350 0.014768 6.25011 4.79679 6.75917 0.043613 0.002350 0.014768 12.72969 4.79679 2.61640 -0.043613 0.002350 -0.014768 13.20391 0.00000 7.65516 0.005420 -0.000000 -0.005858 5.77588 0.00000 1.72041 -0.005420 -0.000000 0.005858 12.23293 0.00000 8.93239 0.020327 -0.000000 0.002779 6.74686 0.00000 0.44319 -0.020327 -0.000000 -0.002779 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3875833211 eV energy without entropy= -689.3875833211 energy(sigma->0) = -689.38758332 d Force = 0.1054479E-02[ 0.848E-03, 0.126E-02] d Energy = 0.1095563E-02-0.411E-04 d Force =-0.1075662E+00[-0.108E+00,-0.107E+00] d Ewald =-0.1068791E+01 0.961E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001096 1 .order -0.001079 -0.001297 -0.000860 (g-gl).g = 0.695E-02 g.g = 0.667E-02 gl.gl = 0.599E-02 g(Force) = 0.640E-02 g(Stress)= 0.271E-03 ortho =-0.549E-03 gamma = 1.16122 trial = 0.21501 opt step = 0.63870 (harmonic = 0.63870) maximal distance =0.00533308 next E = -689.388414 (d E = -0.00193) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1845373E-02 (-0.1250882E+00) number of electron 559.9999999 magnetization augmentation part 35.1106043 magnetization free energy = -0.677004651724E+03 energy without entropy= -0.677004651724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2384656E-02 (-0.2891784E-02) number of electron 559.9999999 magnetization augmentation part 35.1040703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 0.9127 free energy = -0.677007036380E+03 energy without entropy= -0.677007036380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1741754E-03 (-0.5791878E-04) number of electron 559.9999999 magnetization augmentation part 35.1025683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 1.0213 1.8990 free energy = -0.677006862205E+03 energy without entropy= -0.677006862205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4972183E-04 (-0.4834118E-04) number of electron 559.9999999 magnetization augmentation part 35.1031222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.1680 0.9188 0.9188 free energy = -0.677006812483E+03 energy without entropy= -0.677006812483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7500930E-06 (-0.7628725E-05) number of electron 559.9999999 magnetization augmentation part 35.1031222 magnetization free energy = -0.677006811733E+03 energy without entropy= -0.677006811733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4798 2 -35.4798 3 -35.1129 4 -35.1129 5 -35.0418 6 -35.0418 7 -35.0418 8 -35.0418 9 -39.1009 10 -39.1741 11 -39.0526 12 -39.0526 13 -39.0241 14 -39.0241 15 -39.0241 16 -39.0241 17 -95.1288 18 -95.1288 19 -95.1288 20 -95.1288 21 -94.8458 22 -94.8458 23 -94.8458 24 -94.8458 25 -93.8319 26 -93.8319 27 -93.3389 28 -93.3389 29 -93.2317 30 -93.2317 31 -93.2317 32 -93.2317 33 -74.4083 34 -74.4083 35 -74.4083 36 -74.4083 37 -74.6151 38 -74.6151 39 -74.6151 40 -74.6151 41 -74.6117 42 -74.6117 43 -74.6117 44 -74.6117 45 -74.8017 46 -74.8017 47 -74.8017 48 -74.8017 49 -74.5765 50 -74.5765 51 -74.5765 52 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0.013352 0.010726 -0.002045 12.72715 4.79956 2.61705 -0.013352 0.010726 0.002045 13.20520 0.00000 7.65331 0.036453 -0.000000 -0.011257 5.77292 0.00000 1.72254 -0.036453 -0.000000 0.011257 12.23500 0.00000 8.93095 0.022737 -0.000000 0.009350 6.74312 0.00000 0.44491 -0.022737 -0.000000 -0.009350 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3885054007 eV energy without entropy= -689.3885054007 energy(sigma->0) = -689.38850540 d Force = 0.9177021E-03[ 0.163E-03, 0.167E-02] d Energy = 0.9220796E-03-0.438E-05 d Force =-0.2152309E+00[-0.217E+00,-0.213E+00] d Ewald =-0.2109279E+01 0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1056309E-03 (-0.2276661E-01) number of electron 560.0000000 magnetization augmentation part 35.1016820 magnetization free energy = -0.677006706852E+03 energy without entropy= -0.677006706852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4416548E-03 (-0.5556140E-03) number of electron 560.0000000 magnetization augmentation part 35.1036250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0434 1.0434 free energy = -0.677007148507E+03 energy without entropy= -0.677007148507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4514544E-04 (-0.1570931E-04) number of electron 560.0000000 magnetization augmentation part 35.1055401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 1.0607 1.9861 free energy = -0.677007103362E+03 energy without entropy= -0.677007103362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8573115E-05 (-0.7417383E-05) number of electron 560.0000000 magnetization augmentation part 35.1055401 magnetization free energy = -0.677007094788E+03 energy without entropy= -0.677007094788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4785 2 -35.4785 3 -35.1112 4 -35.1112 5 -35.0407 6 -35.0407 7 -35.0407 8 -35.0407 9 -39.0990 10 -39.1778 11 -39.0492 12 -39.0492 13 -39.0263 14 -39.0263 15 -39.0263 16 -39.0263 17 -95.1266 18 -95.1266 19 -95.1266 20 -95.1266 21 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0.000E+00 -.247E+01 -.174E-03 0.577E-07 0.594E-04 0.132E+02 -.289E-06 -.800E+02 -.136E+02 -.771E-12 0.882E+02 0.422E+00 0.000E+00 -.814E+01 -.113E-03 -.395E-08 0.351E-03 -.132E+02 0.289E-06 0.800E+02 0.136E+02 0.922E-12 -.882E+02 -.422E+00 0.000E+00 0.814E+01 0.113E-03 0.395E-08 -.351E-03 ----------------------------------------------------------------------------------------------- -.374E-11 -.104E-09 0.334E-09 0.409E-13 -.307E-12 -.796E-12 0.160E-13 -.133E-13 0.231E-13 -.125E-10 0.710E-11 0.829E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44093 0.00000 3.89022 -0.004088 -0.000000 0.007388 5.53526 0.00000 5.48382 0.004088 -0.000000 -0.007388 2.94699 0.00000 8.85858 0.000464 -0.000000 0.002484 16.02920 0.00000 0.51547 -0.000464 -0.000000 -0.002484 22.99212 4.94363 7.82966 0.009180 -0.002182 -0.007820 15.86637 4.94363 1.36302 -0.009180 -0.002182 0.007820 5.92522 3.08225 1.45370 -0.009180 0.002182 0.007820 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5.33408 0.01983 0.002611 -0.013719 0.010611 0.72515 0.00000 1.95728 0.015649 -0.000000 -0.024134 18.25104 0.00000 7.41677 -0.015649 -0.000000 0.024134 10.00102 0.00000 6.65006 -0.006944 -0.000000 -0.008829 8.97517 0.00000 2.72398 0.006944 -0.000000 0.008829 3.63828 2.73484 6.10678 -0.001516 -0.008709 0.001096 15.33792 2.73484 3.26726 0.001516 -0.008709 -0.001096 25.27907 5.29105 3.17658 0.001516 0.008709 -0.001096 13.57943 5.29105 6.01610 -0.001516 0.008709 0.001096 20.41606 5.83982 1.51326 -0.008212 -0.001891 -0.009114 18.44243 5.83982 7.67942 0.008212 -0.001891 0.009114 8.50128 2.18607 7.77010 0.008212 0.001891 0.009114 10.47491 2.18607 1.60394 -0.008212 0.001891 -0.009114 19.82756 2.21024 6.23722 0.015621 -0.005468 -0.003628 19.03094 2.21024 2.95547 -0.015621 -0.005468 0.003628 9.08978 5.81565 3.04615 -0.015621 0.005468 0.003628 9.88641 5.81565 6.32790 0.015621 0.005468 -0.003628 3.62309 3.00999 3.18154 -0.016493 -0.008106 -0.001175 15.35310 3.00999 6.19250 0.016493 -0.008106 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2.02698 6.27605 0.001188 0.002607 -0.001894 25.21490 5.99890 6.18537 0.001188 -0.002607 -0.001894 13.64360 5.99890 3.00731 -0.001188 -0.002607 0.001894 22.66639 3.22511 2.52581 0.004147 -0.013769 0.010769 16.19211 3.22511 6.66688 -0.004147 -0.013769 -0.010769 6.25095 4.80078 6.75756 -0.004147 0.013769 -0.010769 12.72524 4.80078 2.61649 0.004147 0.013769 0.010769 13.20537 0.00000 7.65089 0.030998 -0.000000 -0.010049 5.77082 0.00000 1.72315 -0.030998 -0.000000 0.010049 12.23529 0.00000 8.92889 0.021901 -0.000000 -0.001108 6.74090 0.00000 0.44515 -0.021901 -0.000000 0.001108 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3897153711 eV energy without entropy= -689.3897153711 energy(sigma->0) = -689.38971537 d Force = 0.1041692E-02[ 0.600E-03, 0.148E-02] d Energy = 0.1209970E-02-0.168E-03 d Force =-0.2314373E+01[-0.232E+01,-0.231E+01] d Ewald =-0.1931179E+01-0.383E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001210 1 .order -0.001183 -0.001630 -0.000737 (g-gl).g = 0.400E-02 g.g = 0.531E-02 gl.gl = 0.667E-02 g(Force) = 0.472E-02 g(Stress)= 0.587E-03 ortho = 0.219E-03 gamma = 0.59901 trial = 0.29975 opt step = 0.54748 (harmonic = 0.54748) maximal distance =0.00308976 next E = -689.389994 (d E = -0.00149) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6653802E-03 (-0.1556514E-01) number of electron 560.0000000 magnetization augmentation part 35.1037932 magnetization free energy = -0.677006437981E+03 energy without entropy= -0.677006437981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2985755E-03 (-0.3769300E-03) number of electron 560.0000000 magnetization augmentation part 35.1052022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 1.0474 free energy = -0.677006736557E+03 energy without entropy= -0.677006736557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3099374E-04 (-0.1074165E-04) number of electron 560.0000000 magnetization augmentation part 35.1066803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5159 1.0611 1.9708 free energy = -0.677006705563E+03 energy without entropy= -0.677006705563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6188195E-05 (-0.5129365E-05) number of electron 560.0000000 magnetization augmentation part 35.1066803 magnetization free energy = -0.677006699375E+03 energy without entropy= -0.677006699375E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4767 2 -35.4767 3 -35.1096 4 -35.1096 5 -35.0389 6 -35.0389 7 -35.0389 8 -35.0389 9 -39.0969 10 -39.1825 11 -39.0460 12 -39.0460 13 -39.0285 14 -39.0285 15 -39.0285 16 -39.0285 17 -95.1248 18 -95.1248 19 -95.1248 20 -95.1248 21 -94.8450 22 -94.8450 23 -94.8450 24 -94.8450 25 -93.8336 26 -93.8336 27 -93.3368 28 -93.3368 29 -93.2305 30 -93.2305 31 -93.2305 32 -93.2305 33 -74.4102 34 -74.4102 35 -74.4102 36 -74.4102 37 -74.6223 38 -74.6223 39 -74.6223 40 -74.6223 41 -74.6083 42 -74.6083 43 -74.6083 44 -74.6083 45 -74.7961 46 -74.7961 47 -74.7961 48 -74.7961 49 -74.5836 50 -74.5836 51 -74.5836 52 -74.5836 53 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alpha+bet : -7.7338 Fermi energy: -0.2466520921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1945 2.00000 2 -28.1945 2.00000 3 -27.8449 2.00000 4 -27.8448 2.00000 5 -27.7689 2.00000 6 -27.7689 2.00000 7 -27.7629 2.00000 8 -27.7628 2.00000 9 -23.5530 2.00000 10 -23.5440 2.00000 11 -23.4872 2.00000 12 -23.4841 2.00000 13 -23.2534 2.00000 14 -23.2475 2.00000 15 -23.1928 2.00000 16 -23.1882 2.00000 17 -20.0963 2.00000 18 -20.0706 2.00000 19 -20.0320 2.00000 20 -20.0070 2.00000 21 -19.9307 2.00000 22 -19.9098 2.00000 23 -19.8914 2.00000 24 -19.8886 2.00000 25 -19.8467 2.00000 26 -19.8268 2.00000 27 -19.7964 2.00000 28 -19.7953 2.00000 29 -19.7047 2.00000 30 -19.7009 2.00000 31 -19.6807 2.00000 32 -19.6709 2.00000 33 -19.6665 2.00000 34 -19.6499 2.00000 35 -19.6406 2.00000 36 -19.6362 2.00000 37 -19.4123 2.00000 38 -19.3666 2.00000 39 -19.3650 2.00000 40 -19.3518 2.00000 41 -19.3197 2.00000 42 -19.3187 2.00000 43 -19.2957 2.00000 44 -19.2909 2.00000 45 -19.2791 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18.41914 3.85796 0.59076 0.019166 0.026625 -0.001691 8.47860 4.16839 0.68188 0.019166 -0.026625 -0.001691 10.49601 4.16839 8.69067 -0.019166 -0.026625 0.001691 20.91459 4.17560 3.85741 -0.004130 -0.033560 -0.012982 17.94110 4.17560 5.33289 0.004130 -0.033560 0.012982 8.00055 3.85075 5.42401 0.004130 0.033560 0.012982 10.97405 3.85075 3.94853 -0.004130 0.033560 -0.012982 20.73994 5.10614 6.09078 0.010732 -0.016688 -0.000248 18.11575 5.10614 3.09953 -0.010732 -0.016688 0.000248 8.17521 2.92021 3.19065 -0.010732 0.016688 0.000248 10.79939 2.92021 6.18190 0.010732 0.016688 -0.000248 20.88450 6.59766 4.15417 -0.016666 0.000553 -0.012244 17.97119 6.59766 5.03614 0.016666 0.000553 0.012244 8.03065 1.42868 5.12726 0.016666 -0.000553 0.012244 10.94396 1.42868 4.24528 -0.016666 -0.000553 -0.012244 20.38668 1.44605 8.89838 -0.030602 -0.017546 -0.012888 18.46901 1.44605 0.29193 0.030602 -0.017546 0.012888 8.52847 6.58030 0.38305 0.030602 0.017546 0.012888 10.44614 6.58030 8.98950 -0.030602 0.017546 -0.012888 21.27997 2.94908 1.29589 -0.013330 0.015539 -0.003632 17.57572 2.94908 7.89442 0.013330 0.015539 0.003632 7.63517 5.07727 7.98554 0.013330 -0.015539 0.003632 11.33943 5.07727 1.38701 -0.013330 -0.015539 -0.003632 22.81143 5.35256 4.85133 -0.002825 -0.010493 0.007027 16.04426 5.35256 4.33898 0.002825 -0.010493 -0.007027 6.10371 2.67379 4.43009 0.002825 0.010493 -0.007027 12.87089 2.67379 4.94245 -0.002825 0.010493 0.007027 3.39969 2.69181 0.11057 -0.003531 0.014357 0.011290 15.57491 2.69181 9.26197 0.003531 0.014357 -0.011290 25.51545 5.33454 9.17085 0.003531 -0.014357 -0.011290 13.34024 5.33454 0.01946 -0.003531 -0.014357 0.011290 0.72457 0.00000 1.95747 0.010939 -0.000000 -0.050581 18.25003 0.00000 7.41508 -0.010939 -0.000000 0.050581 10.00060 0.00000 6.64898 -0.026960 -0.000000 0.013617 8.97400 0.00000 2.72357 0.026960 -0.000000 -0.013617 3.63754 2.73575 6.10688 0.006502 -0.006971 0.009345 15.33706 2.73575 3.26567 -0.006502 -0.006971 -0.009345 25.27761 5.29059 3.17455 -0.006502 0.006971 -0.009345 13.57808 5.29059 6.01576 0.006502 0.006971 0.009345 20.41466 5.84014 1.51263 -0.017171 -0.002984 -0.001372 18.44103 5.84014 7.67767 0.017171 -0.002984 0.001372 8.50048 2.18621 7.76879 0.017171 0.002984 0.001372 10.47412 2.18621 1.60375 -0.017171 0.002984 -0.001372 19.82624 2.21065 6.23516 0.040177 -0.014919 -0.010498 19.02945 2.21065 2.95515 -0.040177 -0.014919 0.010498 9.08890 5.81569 3.04627 -0.040177 0.014919 0.010498 9.88570 5.81569 6.32627 0.040177 0.014919 -0.010498 3.62261 3.00999 3.18169 -0.030496 -0.022258 -0.012218 15.35199 3.00999 6.19085 0.030496 -0.022258 0.012218 25.29254 5.01635 6.09973 0.030496 0.022258 0.012218 13.56315 5.01635 3.09058 -0.030496 0.022258 -0.012218 12.25923 0.00000 7.94641 0.003612 -0.000000 -0.001088 6.71537 0.00000 1.42614 -0.003612 -0.000000 0.001088 1.69180 0.00000 2.13109 0.020659 -0.000000 0.009389 17.28280 0.00000 7.24146 -0.020659 -0.000000 -0.009389 0.29481 0.00000 2.82886 -0.013078 -0.000000 0.000957 18.67979 0.00000 6.54369 0.013078 -0.000000 -0.000957 10.91211 0.00000 7.05887 0.028280 -0.000000 -0.006218 8.06249 0.00000 2.31368 -0.028280 -0.000000 0.006218 9.39834 0.00000 7.41156 0.007307 -0.000000 -0.002763 9.57626 0.00000 1.96099 -0.007307 -0.000000 0.002763 4.25147 2.44180 6.84706 0.011966 0.004566 -0.003934 14.72313 2.44180 2.52549 -0.011966 0.004566 0.003934 24.66368 5.58455 2.43437 -0.011966 -0.004566 0.003934 14.19201 5.58455 6.75594 0.011966 -0.004566 -0.003934 3.11726 1.92438 5.86848 -0.001193 0.014064 0.004967 15.85734 1.92438 3.50407 0.001193 0.014064 -0.004967 25.79789 6.10197 3.41295 0.001193 -0.014064 -0.004967 13.05780 6.10197 5.77736 -0.001193 -0.014064 0.004967 21.30846 5.80549 1.09091 0.010993 -0.007955 0.004182 17.54723 5.80549 8.09940 -0.010993 -0.007955 -0.004182 7.60669 2.22085 8.19052 -0.010993 0.007955 -0.004182 11.36791 2.22085 1.18202 0.010993 0.007955 0.004182 20.58707 6.28148 2.38024 0.014798 0.011097 -0.002264 18.26862 6.28148 6.81007 -0.014798 0.011097 0.002264 8.32808 1.74487 6.90119 -0.014798 -0.011097 0.002264 10.64652 1.74487 2.47136 0.014798 -0.011097 -0.002264 20.50729 2.16773 5.53812 -0.028390 0.002080 0.006254 18.34840 2.16773 3.65219 0.028390 0.002080 -0.006254 8.40785 5.85862 3.74331 0.028390 -0.002080 -0.006254 10.56675 5.85862 5.62923 -0.028390 -0.002080 0.006254 20.17348 1.70448 7.00786 0.018955 -0.002317 -0.020513 18.68221 1.70448 2.18245 -0.018955 -0.002317 0.020513 8.74166 6.32187 2.27357 -0.018955 0.002317 0.020513 10.23294 6.32187 7.09898 0.018955 0.002317 -0.020513 3.70235 2.02663 3.09785 -0.001918 0.018120 0.003873 15.27225 2.02663 6.27470 0.001918 0.018120 -0.003873 25.21279 5.99971 6.18358 0.001918 -0.018120 -0.003873 13.64290 5.99971 3.00673 -0.001918 -0.018120 0.003873 22.66420 3.22455 2.52490 0.018894 -0.016316 0.018137 16.19149 3.22455 6.66541 -0.018894 -0.016316 -0.018137 6.25095 4.80180 6.75653 -0.018894 0.016316 -0.018137 12.72366 4.80180 2.61602 0.018894 0.016316 0.018137 13.20552 0.00000 7.64889 0.026240 -0.000000 -0.009013 5.76908 0.00000 1.72366 -0.026240 -0.000000 0.009013 12.23554 0.00000 8.92719 0.021385 -0.000000 -0.010025 6.73906 0.00000 0.44535 -0.021385 -0.000000 0.010025 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3900837125 eV energy without entropy= -689.3900837125 energy(sigma->0) = -689.39008371 d Force = 0.2184101E-03[-0.590E-04, 0.496E-03] d Energy = 0.3683415E-03-0.150E-03 d Force =-0.1916426E+01[-0.192E+01,-0.191E+01] d Ewald =-0.1599768E+01-0.317E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1551421E-02 (-0.2983308E-01) number of electron 559.9999999 magnetization augmentation part 35.1025301 magnetization free energy = -0.677005154142E+03 energy without entropy= -0.677005154142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4056010E-03 (-0.6587796E-03) number of electron 559.9999999 magnetization augmentation part 35.1081313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 1.0673 free energy = -0.677005559743E+03 energy without entropy= -0.677005559743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7531093E-04 (-0.1940112E-04) number of electron 559.9999999 magnetization augmentation part 35.1102682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 1.0721 1.8996 free energy = -0.677005484432E+03 energy without entropy= -0.677005484432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1747497E-04 (-0.8241219E-05) number of electron 559.9999999 magnetization augmentation part 35.1093669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 2.2873 1.0262 1.0262 free energy = -0.677005466957E+03 energy without entropy= -0.677005466957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.2048218E-05 (-0.1115464E-05) number of electron 559.9999999 magnetization augmentation part 35.1093669 magnetization free energy = -0.677005469006E+03 energy without entropy= -0.677005469006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4761 2 -35.4761 3 -35.1094 4 -35.1094 5 -35.0386 6 -35.0386 7 -35.0386 8 -35.0386 9 -39.0951 10 -39.1804 11 -39.0451 12 -39.0451 13 -39.0256 14 -39.0256 15 -39.0256 16 -39.0256 17 -95.1226 18 -95.1226 19 -95.1226 20 -95.1226 21 -94.8443 22 -94.8443 23 -94.8443 24 -94.8443 25 -93.8353 26 -93.8353 27 -93.3332 28 -93.3332 29 -93.2306 30 -93.2306 31 -93.2306 32 -93.2306 33 -74.4050 34 -74.4050 35 -74.4050 36 -74.4050 37 -74.6164 38 -74.6164 39 -74.6164 40 -74.6164 41 -74.6061 42 -74.6061 43 -74.6061 44 -74.6061 45 -74.7961 46 -74.7961 47 -74.7961 48 -74.7961 49 -74.5835 50 -74.5835 51 -74.5835 52 -74.5835 53 -74.5013 54 -74.5013 55 -74.5013 56 -74.5013 57 -74.6921 58 -74.6921 59 -74.6921 60 -74.6921 61 -74.1641 62 -74.1641 63 -74.1641 64 -74.1641 65 -75.2031 66 -75.2031 67 -74.8587 68 -74.8587 69 -75.0865 70 -75.0865 71 -75.0865 72 -75.0865 73 -74.8398 74 -74.8398 75 -74.8398 76 -74.8398 77 -75.3172 78 -75.3172 79 -75.3172 80 -75.3172 81 -75.1218 82 -75.1218 83 -75.1218 84 -75.1218 85 -75.0599 86 -75.0599 87 -38.7373 88 -38.7373 89 -39.1085 90 -39.1085 91 -38.0040 92 -38.0040 93 -38.9489 94 -38.9489 95 -38.2518 96 -38.2518 97 -38.2518 98 -38.2518 99 -38.5540 100 -38.5541 101 -38.5540 102 -38.5541 103 -38.2457 104 -38.2457 105 -38.2457 106 -38.2457 107 -38.4795 108 -38.4795 109 -38.4795 110 -38.4795 111 -39.0686 112 -39.0686 113 -39.0686 114 -39.0686 115 -38.7809 116 -38.7809 117 -38.7809 118 -38.7809 119 -38.6094 120 -38.6094 121 -38.6094 122 -38.6094 123 -38.4640 124 -38.4639 125 -38.4640 126 -38.4639 127 -38.5710 128 -38.5710 129 -38.7290 130 -38.7290 E-fermi : -0.2443 XC(G=0): -8.5483 alpha+bet : -7.7353 Fermi energy: -0.2442571386 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.005286 18.43857 5.84066 7.67399 0.009008 0.001922 -0.005286 8.49914 2.18650 7.76606 0.009008 -0.001922 -0.005286 10.47239 2.18650 1.60292 -0.009008 -0.001922 0.005286 19.82429 2.21100 6.23095 0.028292 -0.011444 0.002506 19.02609 2.21100 2.95389 -0.028292 -0.011444 -0.002506 9.08666 5.81616 3.04596 -0.028292 0.011444 -0.002506 9.88487 5.81616 6.32302 0.028292 0.011444 0.002506 3.62122 3.00970 3.18124 -0.008913 -0.022269 0.000030 15.35031 3.00970 6.18774 0.008913 -0.022269 -0.000030 25.28973 5.01746 6.09567 0.008913 0.022269 -0.000030 13.56064 5.01746 3.08918 -0.008913 0.022269 0.000030 12.25861 0.00000 7.94270 0.025543 -0.000000 -0.007024 6.71292 0.00000 1.42629 -0.025543 -0.000000 0.007024 1.69074 0.00000 2.13183 0.027261 -0.000000 0.007956 17.28079 0.00000 7.23716 -0.027261 -0.000000 -0.007956 0.29296 0.00000 2.82773 -0.009232 -0.000000 -0.009198 18.67857 0.00000 6.54126 0.009232 -0.000000 0.009198 10.91133 0.00000 7.05608 0.010681 -0.000000 -0.011740 8.06020 0.00000 2.31290 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2.16956 5.53405 -0.019458 0.001912 -0.004389 18.34523 2.16956 3.65079 0.019458 0.001912 0.004389 8.40580 5.85760 3.74286 0.019458 -0.001912 0.004389 10.56573 5.85760 5.62612 -0.019458 -0.001912 -0.004389 20.17203 1.70453 7.00321 0.018530 -0.000911 -0.021897 18.67834 1.70453 2.18164 -0.018530 -0.000911 0.021897 8.73892 6.32263 2.27371 -0.018530 0.000911 0.021897 10.23261 6.32263 7.09528 0.018530 0.000911 -0.021897 3.70195 2.02654 3.09729 -0.002980 0.014369 0.003821 15.26958 2.02654 6.27169 0.002980 0.014369 -0.003821 25.20900 6.00061 6.17962 0.002980 -0.014369 -0.003821 13.64137 6.00061 3.00522 -0.002980 -0.014369 0.003821 22.66082 3.22365 2.52290 -0.000455 -0.011450 0.007458 16.18956 3.22365 6.66194 0.000455 -0.011450 -0.007458 6.25014 4.80351 6.75401 0.000455 0.011450 -0.007458 12.72139 4.80351 2.61497 -0.000455 0.011450 0.007458 13.20539 0.00000 7.64492 0.006962 -0.000000 -0.004798 5.76614 0.00000 1.72407 -0.006962 -0.000000 0.004798 12.23544 0.00000 8.92351 0.018442 -0.000000 -0.010017 6.73609 0.00000 0.44547 -0.018442 -0.000000 0.010017 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3915363080 eV energy without entropy= -689.3915363080 energy(sigma->0) = -689.39153631 d Force = 0.1237033E-02[ 0.983E-03, 0.149E-02] d Energy = 0.1452596E-02-0.216E-03 d Force =-0.1158134E+01[-0.116E+01,-0.116E+01] d Ewald =-0.1520242E+00-0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001453 1 .order -0.001432 -0.001736 -0.001129 (g-gl).g = 0.485E-02 g.g = 0.480E-02 gl.gl = 0.531E-02 g(Force) = 0.449E-02 g(Stress)= 0.308E-03 ortho = 0.190E-03 gamma = 0.91357 trial = 0.34929 opt step = 0.99904 (harmonic = 0.99904) maximal distance =0.00618164 next E = -689.392566 (d E = -0.00248) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5076130E-02 (-0.1032240E+00) number of electron 559.9999997 magnetization augmentation part 35.1019418 magnetization free energy = -0.677000390827E+03 energy without entropy= -0.677000390827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1403385E-02 (-0.2280420E-02) number of electron 559.9999997 magnetization augmentation part 35.1123652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 1.0620 free energy = -0.677001794212E+03 energy without entropy= -0.677001794212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2677156E-03 (-0.6611179E-04) number of electron 559.9999997 magnetization augmentation part 35.1162441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 1.0733 1.9045 free energy = -0.677001526496E+03 energy without entropy= -0.677001526496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6791484E-04 (-0.2891747E-04) number of electron 559.9999997 magnetization augmentation part 35.1145620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 2.2932 1.0258 1.0258 free energy = -0.677001458581E+03 energy without entropy= -0.677001458581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.4793859E-05 (-0.4841984E-05) number of electron 559.9999997 magnetization augmentation part 35.1145620 magnetization free energy = -0.677001463375E+03 energy without entropy= -0.677001463375E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4760 2 -35.4760 3 -35.1094 4 -35.1094 5 -35.0393 6 -35.0393 7 -35.0393 8 -35.0393 9 -39.0921 10 -39.1744 11 -39.0446 12 -39.0446 13 -39.0190 14 -39.0190 15 -39.0190 16 -39.0190 17 -95.1180 18 -95.1180 19 -95.1180 20 -95.1180 21 -94.8415 22 -94.8415 23 -94.8415 24 -94.8415 25 -93.8390 26 -93.8390 27 -93.3265 28 -93.3265 29 -93.2317 30 -93.2317 31 -93.2317 32 -93.2317 33 -74.3963 34 -74.3963 35 -74.3963 36 -74.3963 37 -74.6049 38 -74.6049 39 -74.6049 40 -74.6049 41 -74.6011 42 -74.6011 43 -74.6011 44 -74.6011 45 -74.7971 46 -74.7971 47 -74.7971 48 -74.7971 49 -74.5816 50 -74.5816 51 -74.5816 52 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XC(G=0): -8.5497 alpha+bet : -7.7381 Fermi energy: -0.2399461671 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1936 2.00000 2 -28.1936 2.00000 3 -27.8447 2.00000 4 -27.8447 2.00000 5 -27.7693 2.00000 6 -27.7693 2.00000 7 -27.7633 2.00000 8 -27.7632 2.00000 9 -23.5570 2.00000 10 -23.5480 2.00000 11 -23.4914 2.00000 12 -23.4883 2.00000 13 -23.2608 2.00000 14 -23.2551 2.00000 15 -23.2006 2.00000 16 -23.1961 2.00000 17 -20.0921 2.00000 18 -20.0653 2.00000 19 -20.0273 2.00000 20 -20.0013 2.00000 21 -19.9233 2.00000 22 -19.8999 2.00000 23 -19.8934 2.00000 24 -19.8930 2.00000 25 -19.8453 2.00000 26 -19.8250 2.00000 27 -19.8018 2.00000 28 -19.8011 2.00000 29 -19.7055 2.00000 30 -19.7021 2.00000 31 -19.6753 2.00000 32 -19.6667 2.00000 33 -19.6620 2.00000 34 -19.6513 2.00000 35 -19.6417 2.00000 36 -19.6306 2.00000 37 -19.4050 2.00000 38 -19.3660 2.00000 39 -19.3558 2.00000 40 -19.3473 2.00000 41 -19.3127 2.00000 42 -19.3108 2.00000 43 -19.2906 2.00000 44 -19.2877 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2.00000 145 -6.0812 2.00000 146 -6.0769 2.00000 147 -5.8908 2.00000 148 -5.8498 2.00000 149 -5.4921 2.00000 150 -5.4525 2.00000 151 -5.3229 2.00000 152 -5.3035 2.00000 153 -5.0878 2.00000 154 -5.0271 2.00000 155 -5.0240 2.00000 156 -4.9773 2.00000 157 -4.9637 2.00000 158 -4.8119 2.00000 159 -4.7129 2.00000 160 -4.6923 2.00000 161 -4.6888 2.00000 162 -4.5796 2.00000 163 -4.5748 2.00000 164 -4.5267 2.00000 165 -4.4738 2.00000 166 -4.4474 2.00000 167 -4.2877 2.00000 168 -4.2728 2.00000 169 -3.9309 2.00000 170 -3.8426 2.00000 171 -3.8202 2.00000 172 -3.7868 2.00000 173 -3.7523 2.00000 174 -3.7234 2.00000 175 -3.6428 2.00000 176 -3.6077 2.00000 177 -3.6056 2.00000 178 -3.5730 2.00000 179 -3.5338 2.00000 180 -3.4858 2.00000 181 -3.3953 2.00000 182 -3.3925 2.00000 183 -3.3906 2.00000 184 -3.3687 2.00000 185 -3.3284 2.00000 186 -3.3113 2.00000 187 -3.2873 2.00000 188 -3.2552 2.00000 189 -3.2526 2.00000 190 -3.2314 2.00000 191 -3.1696 2.00000 192 -3.1232 2.00000 193 -3.1052 2.00000 194 -3.0854 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2.00000 245 -1.2610 2.00000 246 -1.2168 2.00000 247 -1.2147 2.00000 248 -1.1982 2.00000 249 -1.1904 2.00000 250 -1.1636 2.00000 251 -1.1337 2.00000 252 -1.1059 2.00000 253 -1.1023 2.00000 254 -1.0739 2.00000 255 -1.0709 2.00000 256 -1.0549 2.00000 257 -1.0443 2.00000 258 -1.0262 2.00000 259 -1.0145 2.00000 260 -1.0057 2.00000 261 -0.9803 2.00000 262 -0.9793 2.00000 263 -0.9710 2.00000 264 -0.9679 2.00000 265 -0.9643 2.00000 266 -0.9515 2.00000 267 -0.8975 2.00000 268 -0.8904 2.00000 269 -0.8623 2.00000 270 -0.8402 2.00000 271 -0.8070 2.00000 272 -0.7994 2.00000 273 -0.7991 2.00000 274 -0.7675 2.00000 275 -0.6954 2.00000 276 -0.6952 2.00000 277 -0.6936 2.00000 278 -0.6897 2.00000 279 -0.5090 2.00000 280 -0.4965 2.00000 281 4.4749 0.00000 282 5.6091 0.00000 283 5.7872 0.00000 284 6.1134 0.00000 285 6.2142 0.00000 286 6.3753 0.00000 287 6.4369 0.00000 288 6.5058 0.00000 289 6.6417 0.00000 290 6.7401 0.00000 291 6.8474 0.00000 292 6.9409 0.00000 293 6.9849 0.00000 294 7.0324 0.00000 295 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0.002943 5.76066 0.00000 1.72483 0.028568 0.000000 -0.002943 12.23525 0.00000 8.91666 0.012597 0.000000 -0.010321 6.73057 0.00000 0.44569 -0.012597 0.000000 0.010321 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3925080173 eV energy without entropy= -689.3925080173 energy(sigma->0) = -689.39250802 d Force = 0.8691486E-03[-0.894E-04, 0.183E-02] d Energy = 0.9717093E-03-0.103E-03 d Force =-0.2156928E+01[-0.216E+01,-0.216E+01] d Ewald =-0.2861810E+00-0.187E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3953602E-03 (-0.1175865E-01) number of electron 559.9999997 magnetization augmentation part 35.1106551 magnetization free energy = -0.677001063221E+03 energy without entropy= -0.677001063221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1906566E-03 (-0.2633142E-03) number of electron 559.9999997 magnetization augmentation part 35.1128883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 0.9687 free energy = -0.677001253878E+03 energy without entropy= -0.677001253878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2503722E-04 (-0.5205169E-05) number of electron 559.9999997 magnetization augmentation part 35.1132289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 1.0579 1.9895 free energy = -0.677001228841E+03 energy without entropy= -0.677001228841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5782524E-05 (-0.3961503E-05) number of electron 559.9999997 magnetization augmentation part 35.1132289 magnetization free energy = -0.677001223058E+03 energy without entropy= -0.677001223058E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4754 2 -35.4754 3 -35.1084 4 -35.1084 5 -35.0385 6 -35.0385 7 -35.0385 8 -35.0385 9 -39.0918 10 -39.1720 11 -39.0432 12 -39.0432 13 -39.0185 14 -39.0185 15 -39.0185 16 -39.0185 17 -95.1181 18 -95.1181 19 -95.1181 20 -95.1181 21 -94.8423 22 -94.8423 23 -94.8423 24 -94.8423 25 -93.8389 26 -93.8389 27 -93.3252 28 -93.3252 29 -93.2315 30 -93.2315 31 -93.2315 32 -93.2315 33 -74.3982 34 -74.3982 35 -74.3982 36 -74.3982 37 -74.6055 38 -74.6055 39 -74.6055 40 -74.6055 41 -74.6001 42 -74.6001 43 -74.6001 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12.71613 4.80777 2.61228 -0.034765 0.002994 -0.011912 13.20536 0.00000 7.63514 -0.026325 0.000000 0.002200 5.75927 0.00000 1.72502 0.026325 0.000000 -0.002200 12.23561 0.00000 8.91440 0.011716 0.000000 -0.011925 6.72902 0.00000 0.44576 -0.011716 0.000000 0.011925 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3932987600 eV energy without entropy= -689.3932987600 energy(sigma->0) = -689.39329876 d Force = 0.7446748E-03[ 0.662E-03, 0.827E-03] d Energy = 0.7907427E-03-0.461E-04 d Force = 0.8374912E+00[ 0.837E+00, 0.838E+00] d Ewald = 0.1129160E+01-0.292E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000791 1 .order -0.000765 -0.000855 -0.000675 (g-gl).g = 0.108E-01 g.g = 0.996E-02 gl.gl = 0.480E-02 g(Force) = 0.949E-02 g(Stress)= 0.472E-03 ortho =-0.211E-03 gamma = 2.24417 trial = 0.09005 opt step = 0.36021 (harmonic = 0.42774) maximal distance =0.00522079 next E = -689.394538 (d E = -0.00203) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2938730E-02 (-0.1057095E+00) number of electron 559.9999996 magnetization augmentation part 35.1040055 magnetization free energy = -0.676998290110E+03 energy without entropy= -0.676998290110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1645833E-02 (-0.2331189E-02) number of electron 559.9999996 magnetization augmentation part 35.1110840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 0.9565 free energy = -0.676999935943E+03 energy without entropy= -0.676999935943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2373805E-03 (-0.4830465E-04) number of electron 559.9999996 magnetization augmentation part 35.1121444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 1.0652 1.9413 free energy = -0.676999698562E+03 energy without entropy= -0.676999698562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7153866E-04 (-0.3561558E-04) number of electron 559.9999996 magnetization augmentation part 35.1106044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 2.2526 0.9660 0.9660 free energy = -0.676999627024E+03 energy without entropy= -0.676999627024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6623137E-05 (-0.5637616E-05) number of electron 559.9999996 magnetization augmentation part 35.1106044 magnetization free energy = -0.676999633647E+03 energy without entropy= -0.676999633647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4737 2 -35.4737 3 -35.1052 4 -35.1052 5 -35.0356 6 -35.0356 7 -35.0356 8 -35.0356 9 -39.0913 10 -39.1656 11 -39.0378 12 -39.0378 13 -39.0190 14 -39.0190 15 -39.0190 16 -39.0190 17 -95.1186 18 -95.1186 19 -95.1186 20 -95.1186 21 -94.8444 22 -94.8444 23 -94.8444 24 -94.8444 25 -93.8378 26 -93.8378 27 -93.3217 28 -93.3217 29 -93.2304 30 -93.2304 31 -93.2304 32 -93.2304 33 -74.4035 34 -74.4035 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0.135E+02 -.329E-12 -.881E+02 -.406E+00 0.000E+00 0.813E+01 -.148E-03 0.172E-07 -.466E-03 ----------------------------------------------------------------------------------------------- -.247E-09 -.252E-09 0.210E-09 0.394E-12 -.370E-12 -.284E-13 0.107E-13 0.866E-14 0.124E-13 -.187E-11 0.194E-10 0.219E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43056 0.00000 3.87764 -0.003590 0.000000 0.006664 5.53047 0.00000 5.47594 0.003590 0.000000 -0.006664 2.94101 0.00000 8.85130 0.000648 0.000000 0.004508 16.02002 0.00000 0.50227 -0.000648 0.000000 -0.004508 22.97794 4.94565 7.81120 0.003409 -0.001067 -0.012995 15.85524 4.94565 1.34980 -0.003409 -0.001067 0.012995 5.91917 3.08537 1.44609 -0.003409 0.001067 0.012995 13.04186 3.08537 7.90749 0.003409 0.001067 -0.012995 9.48051 0.00000 4.67679 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.51248 4.01551 4.72493 0.000000 0.000000 0.000000 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-0.004869 0.009288 6.24807 4.81099 6.74353 0.026958 0.004869 0.009288 12.71295 4.81099 2.61004 -0.026958 0.004869 -0.009288 13.20595 0.00000 7.62800 -0.019184 0.000000 -0.000040 5.75508 0.00000 1.72557 0.019184 0.000000 0.000040 12.23666 0.00000 8.90760 0.009800 0.000000 -0.016871 6.72437 0.00000 0.44597 -0.009800 0.000000 0.016871 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3947834388 eV energy without entropy= -689.3947834388 energy(sigma->0) = -689.39478344 d Force = 0.1468990E-02[ 0.951E-03, 0.199E-02] d Energy = 0.1484679E-02-0.157E-04 d Force = 0.2509752E+01[ 0.251E+01, 0.251E+01] d Ewald = 0.3384564E+01-0.875E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1239369E-01 (-0.4224804E+00) number of electron 559.9999993 magnetization augmentation part 35.0932755 magnetization free energy = -0.676987233331E+03 energy without entropy= -0.676987233331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6622127E-02 (-0.9347902E-02) number of electron 559.9999993 magnetization augmentation part 35.1074991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 0.9528 free energy = -0.676993855458E+03 energy without entropy= -0.676993855458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9404636E-03 (-0.1897263E-03) number of electron 559.9999993 magnetization augmentation part 35.1093944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 1.0642 1.9478 free energy = -0.676992914994E+03 energy without entropy= -0.676992914994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2942274E-03 (-0.1430164E-03) number of electron 559.9999993 magnetization augmentation part 35.1062372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.2518 0.9656 0.9656 free energy = -0.676992620767E+03 energy without entropy= -0.676992620767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2163180E-04 (-0.2282248E-04) number of electron 559.9999993 magnetization augmentation part 35.1062465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.3979 1.0253 1.0253 0.8189 free energy = -0.676992642399E+03 energy without entropy= -0.676992642399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1298496E-05 (-0.2853938E-05) number of electron 559.9999993 magnetization augmentation part 35.1062465 magnetization free energy = -0.676992643697E+03 energy without entropy= -0.676992643697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3938559138 eV energy without entropy= -689.3938559138 energy(sigma->0) = -689.39385591 d Force =-0.3920279E-03[-0.269E-02, 0.190E-02] d Energy =-0.9275250E-03 0.535E-03 d Force = 0.5008255E+01[ 0.500E+01, 0.501E+01] d Ewald = 0.6756566E+01-0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2882059E-02 (-0.1949976E+00) number of electron 559.9999995 magnetization augmentation part 35.1189154 magnetization free energy = -0.676995524458E+03 energy without entropy= -0.676995524458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3017532E-02 (-0.4262361E-02) number of electron 559.9999995 magnetization augmentation part 35.1093704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 0.9533 free energy = -0.676998541990E+03 energy without entropy= -0.676998541990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4510250E-03 (-0.8973518E-04) number of electron 559.9999995 magnetization augmentation part 35.1074019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 1.0693 1.9145 free energy = -0.676998090965E+03 energy without entropy= -0.676998090965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1460106E-03 (-0.6516849E-04) number of electron 559.9999995 magnetization augmentation part 35.1092728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.2350 0.9744 0.9744 free energy = -0.676997944954E+03 energy without entropy= -0.676997944954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4034868E-05 (-0.1019318E-04) number of electron 559.9999995 magnetization augmentation part 35.1093081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 2.3851 1.0416 1.0416 0.8170 free energy = -0.676997948989E+03 energy without entropy= -0.676997948989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1929140E-05 (-0.1125660E-05) number of electron 559.9999995 magnetization augmentation part 35.1093081 magnetization free energy = -0.676997947060E+03 energy without entropy= -0.676997947060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4718 2 -35.4718 3 -35.1018 4 -35.1018 5 -35.0326 6 -35.0326 7 -35.0326 8 -35.0326 9 -39.0930 10 -39.1621 11 -39.0336 12 -39.0336 13 -39.0205 14 -39.0205 15 -39.0205 16 -39.0205 17 -95.1188 18 -95.1188 19 -95.1188 20 -95.1188 21 -94.8452 22 -94.8452 23 -94.8452 24 -94.8452 25 -93.8364 26 -93.8364 27 -93.3182 28 -93.3182 29 -93.2292 30 -93.2292 31 -93.2292 32 -93.2292 33 -74.4070 34 -74.4070 35 -74.4070 36 -74.4070 37 -74.6110 38 -74.6110 39 -74.6110 40 -74.6110 41 -74.5981 42 -74.5981 43 -74.5981 44 -74.5981 45 -74.8022 46 -74.8022 47 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4.81305 2.60861 -0.021887 0.006210 -0.007638 13.20633 0.00000 7.62344 -0.014851 0.000000 -0.001379 5.75240 0.00000 1.72593 0.014851 0.000000 0.001379 12.23734 0.00000 8.90326 0.008681 0.000000 -0.019235 6.72139 0.00000 0.44611 -0.008681 0.000000 0.019235 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3950502043 eV energy without entropy= -689.3950502043 energy(sigma->0) = -689.39505020 d Force = 0.7363996E-03[-0.355E-03, 0.183E-02] d Energy = 0.1194290E-02-0.458E-03 d Force =-0.3409501E+01[-0.341E+01,-0.341E+01] d Ewald =-0.4595615E+01 0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7191196E-03 (-0.6426250E-02) number of electron 559.9999994 magnetization augmentation part 35.1072352 magnetization free energy = -0.676998668109E+03 energy without entropy= -0.676998668109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1181407E-03 (-0.1556822E-03) number of electron 559.9999994 magnetization augmentation part 35.1073375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 1.0263 free energy = -0.676998786249E+03 energy without entropy= -0.676998786249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1709004E-04 (-0.4471013E-05) number of electron 559.9999994 magnetization augmentation part 35.1067804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 1.0568 1.9823 free energy = -0.676998769159E+03 energy without entropy= -0.676998769159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.2988760E-05 (-0.2540438E-05) number of electron 559.9999994 magnetization augmentation part 35.1067804 magnetization free energy = -0.676998766171E+03 energy without entropy= -0.676998766171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4715 2 -35.4715 3 -35.1025 4 -35.1025 5 -35.0325 6 -35.0325 7 -35.0325 8 -35.0325 9 -39.0922 10 -39.1636 11 -39.0326 12 -39.0326 13 -39.0196 14 -39.0196 15 -39.0196 16 -39.0196 17 -95.1203 18 -95.1203 19 -95.1203 20 -95.1203 21 -94.8473 22 -94.8473 23 -94.8473 24 -94.8473 25 -93.8370 26 -93.8370 27 -93.3188 28 -93.3188 29 -93.2287 30 -93.2287 31 -93.2287 32 -93.2287 33 -74.4064 34 -74.4064 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-.106E-06 0.800E+02 0.136E+02 0.156E-11 -.881E+02 -.408E+00 0.000E+00 0.813E+01 -.112E-03 -.468E-08 -.433E-03 ----------------------------------------------------------------------------------------------- -.683E-10 0.143E-10 -.149E-09 -.213E-12 0.130E-12 -.355E-12 -.538E-14 -.138E-13 0.178E-14 0.143E-10 -.302E-10 0.238E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42858 0.00000 3.87450 -0.003674 -0.000000 0.006240 5.52955 0.00000 5.47391 0.003674 -0.000000 -0.006240 2.93954 0.00000 8.84976 0.001369 -0.000000 0.005809 16.01860 0.00000 0.49864 -0.001369 -0.000000 -0.005809 22.97561 4.94627 7.80618 0.002992 -0.000633 -0.013411 15.85325 4.94627 1.34649 -0.002992 -0.000633 0.013411 5.91788 3.08625 1.44436 -0.002992 0.000633 0.013411 13.04025 3.08625 7.90405 0.002992 0.000633 -0.013411 9.47907 0.00000 4.67420 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51138 4.01626 4.72314 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6.23718 8.09673 0.011518 0.001334 0.006222 5.49538 1.79535 8.19460 0.011518 -0.001334 0.006222 13.46276 1.79535 1.15381 -0.011518 -0.001334 -0.006222 20.41578 3.86077 8.57942 0.015360 0.012072 -0.027661 18.41308 3.86077 0.57325 -0.015360 0.012072 0.027661 8.47772 4.17176 0.67112 -0.015360 -0.012072 0.027661 10.48042 4.17176 8.67729 0.015360 -0.012072 -0.027661 20.90070 4.17619 3.84110 -0.011369 -0.003064 -0.012557 17.92816 4.17619 5.31158 0.011369 -0.003064 0.012557 7.99280 3.85634 5.40944 0.011369 0.003064 0.012557 10.96534 3.85634 3.93897 -0.011369 0.003064 -0.012557 20.72855 5.10932 6.07289 -0.004172 -0.009777 0.006608 18.10032 5.10932 3.07978 0.004172 -0.009777 -0.006608 8.16495 2.92320 3.17765 0.004172 0.009777 -0.006608 10.79318 2.92320 6.17076 -0.004172 0.009777 0.006608 20.86711 6.60043 4.13510 0.008036 -0.009768 -0.007654 17.96176 6.60043 5.01757 -0.008036 -0.009768 0.007654 8.02639 1.43210 5.11544 -0.008036 0.009768 0.007654 10.93174 1.43210 4.23297 0.008036 0.009768 -0.007654 20.36880 1.44665 8.87177 0.011325 0.016806 0.000406 18.46006 1.44665 0.28091 -0.011325 0.016806 -0.000406 8.52470 6.58588 0.37877 -0.011325 -0.016806 -0.000406 10.43343 6.58588 8.96963 0.011325 -0.016806 0.000406 21.26789 2.95036 1.28026 -0.003926 -0.014498 0.025031 17.56097 2.95036 7.87242 0.003926 -0.014498 -0.025031 7.62560 5.08217 7.97028 0.003926 0.014498 -0.025031 11.33253 5.08217 1.37813 -0.003926 0.014498 0.025031 22.79701 5.35538 4.82901 0.005967 0.021730 0.004566 16.03186 5.35538 4.32366 -0.005967 0.021730 -0.004566 6.09649 2.67715 4.42153 -0.005967 -0.021730 -0.004566 12.86164 2.67715 4.92688 0.005967 -0.021730 0.004566 3.39902 2.69423 0.11123 -0.013278 0.001638 -0.013976 15.55912 2.69423 9.23718 0.013278 0.001638 0.013976 25.49448 5.33830 9.13931 0.013278 -0.001638 0.013976 13.33438 5.33830 0.01336 -0.013278 -0.001638 -0.013976 0.72004 0.00000 1.95232 0.024901 -0.000000 0.015286 18.23809 0.00000 7.39609 -0.024901 -0.000000 -0.015286 9.99293 0.00000 6.63568 0.018317 -0.000000 0.008356 8.96520 0.00000 2.71273 -0.018317 -0.000000 -0.008356 3.63104 2.74472 6.10452 -0.000266 0.002581 -0.005229 15.32709 2.74472 3.24389 0.000266 0.002581 0.005229 25.26246 5.28781 3.14602 0.000266 -0.002581 0.005229 13.56641 5.28781 6.00665 -0.000266 -0.002581 -0.005229 20.40081 5.84451 1.50033 0.022612 -0.001464 -0.008269 18.42805 5.84451 7.65234 -0.022612 -0.001464 0.008269 8.49269 2.18801 7.75021 -0.022612 0.001464 0.008269 10.46544 2.18801 1.59820 0.022612 0.001464 -0.008269 19.81756 2.21326 6.20745 -0.003186 0.019406 0.004285 19.01131 2.21326 2.94522 0.003186 0.019406 -0.004285 9.07594 5.81927 3.04309 0.003186 -0.019406 -0.004285 9.88219 5.81927 6.30532 -0.003186 -0.019406 0.004285 3.61508 3.00791 3.17940 0.000912 0.010505 0.004052 15.34306 3.00791 6.16901 -0.000912 0.010505 -0.004052 25.27842 5.02462 6.07114 -0.000912 -0.010505 -0.004052 13.55044 5.02462 3.08153 0.000912 -0.010505 0.004052 12.25976 0.00000 7.92108 0.022420 -0.000000 0.003150 6.69837 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0.005539 7.59907 2.22814 8.17234 -0.000713 -0.004868 0.005539 11.35907 2.22814 1.17607 0.000713 -0.004868 -0.005539 20.57830 6.28504 2.36797 -0.005804 0.006111 -0.011472 18.25056 6.28504 6.78470 0.005804 0.006111 0.011472 8.31519 1.74749 6.88257 0.005804 -0.006111 0.011472 10.64294 1.74749 2.46584 -0.005804 -0.006111 -0.011472 20.49740 2.18015 5.50955 -0.014138 0.002856 -0.016914 18.33147 2.18015 3.64312 0.014138 0.002856 0.016914 8.39610 5.85238 3.74099 0.014138 -0.002856 0.016914 10.56203 5.85238 5.60742 -0.014138 -0.002856 -0.016914 20.16893 1.70487 6.97573 0.025722 -0.009852 -0.003135 18.65993 1.70487 2.17695 -0.025722 -0.009852 0.003135 8.72457 6.32766 2.27481 -0.025722 0.009852 0.003135 10.23357 6.32766 7.07360 0.025722 0.009852 -0.003135 3.70022 2.02615 3.09421 -0.003367 -0.019390 0.003706 15.25791 2.02615 6.25420 0.003367 -0.019390 -0.003706 25.19328 6.00638 6.15633 0.003367 0.019390 -0.003706 13.63559 6.00638 2.99635 -0.003367 0.019390 0.003706 22.64556 3.21876 2.51031 -0.010175 -0.007866 -0.001360 16.18331 3.21876 6.64236 0.010175 -0.007866 0.001360 6.24794 4.81377 6.74023 0.010175 0.007866 0.001360 12.71019 4.81377 2.60818 -0.010175 0.007866 -0.001360 13.20641 0.00000 7.62229 0.003539 -0.000000 -0.005120 5.75172 0.00000 1.72611 -0.003539 -0.000000 0.005120 12.23770 0.00000 8.90209 0.009805 -0.000000 -0.016996 6.72043 0.00000 0.44632 -0.009805 -0.000000 0.016996 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3957562402 eV energy without entropy= -689.3957562402 energy(sigma->0) = -689.39575624 d Force = 0.7120490E-03[ 0.531E-03, 0.893E-03] d Energy = 0.7060359E-03 0.601E-05 d Force = 0.1846932E+01[ 0.185E+01, 0.185E+01] d Ewald = 0.1616567E+01 0.230E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000706 1 .order -0.000699 -0.000886 -0.000512 (g-gl).g = 0.303E-02 g.g = 0.489E-02 gl.gl = 0.996E-02 g(Force) = 0.471E-02 g(Stress)= 0.185E-03 ortho = 0.215E-03 gamma = 0.30406 trial = 0.17866 opt step = 0.42392 (harmonic = 0.42392) maximal distance =0.00261398 next E = -689.396101 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3652806E-03 (-0.1219710E-01) number of electron 559.9999994 magnetization augmentation part 35.1041687 magnetization free energy = -0.676999134440E+03 energy without entropy= -0.676999134440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2341633E-03 (-0.3024224E-03) number of electron 559.9999994 magnetization augmentation part 35.1042747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 1.0234 free energy = -0.676999368603E+03 energy without entropy= -0.676999368603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3032567E-04 (-0.8605519E-05) number of electron 559.9999994 magnetization augmentation part 35.1034568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 1.0497 1.9826 free energy = -0.676999338278E+03 energy without entropy= -0.676999338278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4960755E-05 (-0.4854065E-05) number of electron 559.9999994 magnetization augmentation part 35.1034568 magnetization free energy = -0.676999333317E+03 energy without entropy= -0.676999333317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4706 2 -35.4706 3 -35.1031 4 -35.1031 5 -35.0318 6 -35.0318 7 -35.0318 8 -35.0318 9 -39.0919 10 -39.1664 11 -39.0308 12 -39.0308 13 -39.0190 14 -39.0190 15 -39.0190 16 -39.0190 17 -95.1218 18 -95.1218 19 -95.1218 20 -95.1218 21 -94.8497 22 -94.8497 23 -94.8497 24 -94.8497 25 -93.8375 26 -93.8375 27 -93.3191 28 -93.3191 29 -93.2278 30 -93.2278 31 -93.2278 32 -93.2278 33 -74.4059 34 -74.4059 35 -74.4059 36 -74.4059 37 -74.6170 38 -74.6170 39 -74.6170 40 -74.6170 41 -74.5974 42 -74.5974 43 -74.5974 44 -74.5974 45 -74.7989 46 -74.7989 47 -74.7989 48 -74.7989 49 -74.5866 50 -74.5866 51 -74.5866 52 -74.5866 53 -74.5003 54 -74.5003 55 -74.5003 56 -74.5003 57 -74.6882 58 -74.6882 59 -74.6882 60 -74.6882 61 -74.1732 62 -74.1732 63 -74.1732 64 -74.1732 65 -75.2021 66 -75.2021 67 -74.8544 68 -74.8544 69 -75.0720 70 -75.0720 71 -75.0720 72 -75.0720 73 -74.8354 74 -74.8354 75 -74.8354 76 -74.8354 77 -75.3060 78 -75.3060 79 -75.3060 80 -75.3060 81 -75.1121 82 -75.1121 83 -75.1121 84 -75.1121 85 -75.0546 86 -75.0546 87 -38.7271 88 -38.7271 89 -39.1099 90 -39.1099 91 -38.0089 92 -38.0089 93 -38.9406 94 -38.9406 95 -38.2350 96 -38.2350 97 -38.2350 98 -38.2350 99 -38.5398 100 -38.5399 101 -38.5398 102 -38.5399 103 -38.2471 104 -38.2471 105 -38.2471 106 -38.2471 107 -38.4679 108 -38.4679 109 -38.4679 110 -38.4679 111 -39.0553 112 -39.0553 113 -39.0553 114 -39.0553 115 -38.7772 116 -38.7772 117 -38.7772 118 -38.7772 119 -38.6064 120 -38.6064 121 -38.6064 122 -38.6064 123 -38.4517 124 -38.4516 125 -38.4517 126 -38.4516 127 -38.5718 128 -38.5718 129 -38.7261 130 -38.7261 E-fermi : -0.2390 XC(G=0): -8.5517 alpha+bet : -7.7408 Fermi energy: -0.2389897385 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1884 2.00000 2 -28.1884 2.00000 3 -27.8389 2.00000 4 -27.8388 2.00000 5 -27.7625 2.00000 6 -27.7625 2.00000 7 -27.7563 2.00000 8 -27.7562 2.00000 9 -23.5436 2.00000 10 -23.5347 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0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2928096 Edisp (eV): -12.39683 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.54290 1134.54290 1134.54290 Ewald -5203.52876 -8235.93499 -7177.53655 0.00000 -0.00000 381.88701 Hartree 6005.24093 3964.83719 4396.16218 0.00000 -0.00001 266.78747 E(xc) -2508.60549 -2513.37295 -2509.71636 0.00008 0.00000 1.13566 Local -9059.67494 -4206.78095 -5482.35143 0.00065 -0.00001 -632.55946 n-local -685.37426 -694.34057 -685.16736 0.00415 -0.00181 -2.30365 augment 157.02058 170.78033 156.01015 -0.00017 -0.00017 -0.31428 Kinetic 10174.43437 10394.72416 10181.91636 0.06643 -0.00041 -15.06505 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95558 -14.97008 -13.62983 -0.00000 0.00000 0.45433 ------------------------------------------------------------------------------------- Total 0.09975 -0.51495 0.23007 0.00000 0.00000 0.02202 in kB 0.10500 -0.54209 0.24220 0.00000 0.00000 0.02318 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1521.96 direct lattice vectors reciprocal lattice vectors 19.870436363 0.000000000 -0.196847434 0.050373766 -0.062242794 0.004819540 9.935218181 8.033058352 -0.098423717 0.000000000 0.124485589 0.000000000 -0.913122234 0.000000000 9.543940499 0.001038978 0.000000000 0.104877929 length of vectors 19.871411378 12.776864796 9.587522749 0.080217889 0.124485589 0.104883075 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.28802 4.42369 -0.001575 0.008129 -0.016205 7.58336 2.74504 4.52212 -0.001575 -0.008129 -0.016205 11.37396 2.74504 4.82498 0.001575 -0.008129 0.016205 17.02891 2.74778 9.25108 0.002443 0.029224 -0.008335 21.79884 2.74778 -0.10084 -0.002443 0.029224 0.008335 11.86362 5.28527 -0.00242 -0.002443 -0.029224 0.008335 7.09369 5.28527 9.34951 0.002443 -0.029224 -0.008335 3.90694 0.00000 2.55007 -0.000950 -0.000000 0.002349 15.05038 0.00000 6.79702 0.000950 -0.000000 -0.002349 2.24970 0.00000 5.76837 0.004918 -0.000000 -0.001093 16.70761 0.00000 3.57872 -0.004918 -0.000000 0.001093 23.39754 6.23774 1.05445 -0.010071 0.001224 -0.006191 15.43021 6.23774 8.09579 0.010071 0.001224 0.006191 5.49499 1.79532 8.19422 0.010071 -0.001224 0.006191 13.46233 1.79532 1.15288 -0.010071 -0.001224 -0.006191 20.41479 3.86132 8.57785 0.023974 -0.005301 -0.009040 18.41296 3.86132 0.57240 -0.023974 -0.005301 0.009040 8.47774 4.17174 0.67082 -0.023974 0.005301 0.009040 10.47957 4.17174 8.67627 0.023974 0.005301 -0.009040 20.89998 4.17621 3.83981 -0.007245 -0.001682 -0.006762 17.92777 4.17621 5.31044 0.007245 -0.001682 0.006762 7.99256 3.85685 5.40886 0.007245 0.001682 0.006762 10.96476 3.85685 3.93823 -0.007245 0.001682 -0.006762 20.72802 5.10946 6.07216 0.005508 -0.008158 -0.015801 18.09973 5.10946 3.07809 -0.005508 -0.008158 0.015801 8.16451 2.92360 3.17651 -0.005508 0.008158 0.015801 10.79280 2.92360 6.17058 0.005508 0.008158 -0.015801 20.86630 6.60079 4.13363 0.014795 -0.028634 0.001179 17.96145 6.60079 5.01661 -0.014795 -0.028634 -0.001179 8.02623 1.43227 5.11504 -0.014795 0.028634 -0.001179 10.93108 1.43227 4.23206 0.014795 0.028634 0.001179 20.36802 1.44685 8.87019 0.011062 0.017269 0.003094 18.45974 1.44685 0.28006 -0.011062 0.017269 -0.003094 8.52452 6.58621 0.37848 -0.011062 -0.017269 -0.003094 10.43280 6.58621 8.96861 0.011062 -0.017269 0.003094 21.26737 2.95033 1.27955 0.004701 -0.016521 0.005910 17.56038 2.95033 7.87070 -0.004701 -0.016521 -0.005910 7.62516 5.08273 7.96912 -0.004701 0.016521 -0.005910 11.33215 5.08273 1.37797 0.004701 0.016521 0.005910 22.79674 5.35593 4.82762 -0.008052 0.018047 0.003420 16.03101 5.35593 4.32263 0.008052 0.018047 -0.003420 6.09579 2.67713 4.42105 0.008052 -0.018047 -0.003420 12.86153 2.67713 4.92604 -0.008052 -0.018047 0.003420 3.39911 2.69445 0.11110 -0.021369 0.002291 -0.012612 15.55820 2.69445 9.23599 0.021369 0.002291 0.012612 25.49342 5.33861 9.13757 0.021369 -0.002291 0.012612 13.33433 5.33861 0.01268 -0.021369 -0.002291 -0.012612 0.72005 0.00000 1.95245 0.014254 -0.000000 -0.012398 18.23726 0.00000 7.39465 -0.014254 -0.000000 0.012398 9.99320 0.00000 6.63525 -0.030426 -0.000000 0.003781 8.96411 0.00000 2.71184 0.030426 -0.000000 -0.003781 3.63068 2.74558 6.10465 -0.001390 -0.007846 -0.002692 15.32664 2.74558 3.24245 0.001390 -0.007846 0.002692 25.26186 5.28748 3.14402 0.001390 0.007846 0.002692 13.56589 5.28748 6.00622 -0.001390 0.007846 -0.002692 20.40070 5.84492 1.49930 0.001161 -0.004357 -0.003435 18.42705 5.84492 7.65095 -0.001161 -0.004357 0.003435 8.49183 2.18814 7.74937 -0.001161 0.004357 0.003435 10.46548 2.18814 1.59772 0.001161 0.004357 -0.003435 19.81713 2.21379 6.20578 0.018988 0.006096 0.003514 19.01062 2.21379 2.94446 -0.018988 0.006096 -0.003514 9.07540 5.81927 3.04289 -0.018988 -0.006096 -0.003514 9.88192 5.81927 6.30420 0.018988 -0.006096 0.003514 3.61479 3.00805 3.17960 -0.015694 -0.010743 -0.010298 15.34253 3.00805 6.16749 0.015694 -0.010743 0.010298 25.27774 5.02501 6.06907 0.015694 0.010743 0.010298 13.55001 5.02501 3.08118 -0.015694 0.010743 -0.010298 12.26064 0.00000 7.91959 -0.006846 -0.000000 0.007663 6.69668 0.00000 1.42750 0.006846 -0.000000 -0.007663 1.68568 0.00000 2.13640 0.017349 -0.000000 -0.001995 17.27163 0.00000 7.21069 -0.017349 -0.000000 0.001995 0.28147 0.00000 2.81950 -0.012971 -0.000000 0.002832 18.67584 0.00000 6.52759 0.012971 -0.000000 -0.002832 10.90757 0.00000 7.03815 0.018535 -0.000000 0.011390 8.04974 0.00000 2.30894 -0.018535 -0.000000 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0.00000 0.44660 -0.011704 -0.000000 0.013442 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3961662436 eV energy without entropy= -689.3961662436 energy(sigma->0) = -689.39616624 d Force = 0.4066524E-03[ 0.848E-04, 0.729E-03] d Energy = 0.4100035E-03-0.335E-05 d Force = 0.2532018E+01[ 0.253E+01, 0.253E+01] d Ewald = 0.2215602E+01 0.316E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.4029932E-03 (-0.3181634E-02) number of electron 559.9999994 magnetization augmentation part 35.1037111 magnetization free energy = -0.676999741271E+03 energy without entropy= -0.676999741271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5329979E-04 (-0.7433790E-04) number of electron 559.9999994 magnetization augmentation part 35.1038163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 0.9829 free energy = -0.676999794570E+03 energy without entropy= -0.676999794570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.5142436E-05 (-0.2364078E-05) number of electron 559.9999994 magnetization augmentation part 35.1038163 magnetization free energy = -0.676999789428E+03 energy without entropy= -0.676999789428E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4704 2 -35.4704 3 -35.1029 4 -35.1029 5 -35.0318 6 -35.0318 7 -35.0318 8 -35.0318 9 -39.0934 10 -39.1665 11 -39.0310 12 -39.0310 13 -39.0189 14 -39.0189 15 -39.0189 16 -39.0189 17 -95.1214 18 -95.1214 19 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5.33849 0.01227 -0.013936 -0.005175 -0.008814 0.72022 0.00000 1.95241 0.005606 -0.000000 -0.010277 18.23692 0.00000 7.39434 -0.005606 -0.000000 0.010277 9.99308 0.00000 6.63526 -0.016298 -0.000000 -0.006612 8.96406 0.00000 2.71149 0.016298 -0.000000 0.006612 3.63055 2.74575 6.10480 0.006208 -0.000460 0.003407 15.32660 2.74575 3.24195 -0.006208 -0.000460 -0.003407 25.26183 5.28719 3.14330 -0.006208 0.000460 -0.003407 13.56578 5.28719 6.00615 0.006208 0.000460 0.003407 20.40084 5.84479 1.49889 0.000292 -0.005411 -0.004532 18.42677 5.84479 7.65057 -0.000292 -0.005411 0.004532 8.49154 2.18815 7.74922 -0.000292 0.005411 0.004532 10.46561 2.18815 1.59753 0.000292 0.005411 -0.004532 19.81734 2.21399 6.20526 0.016651 0.004722 0.007051 19.01028 2.21399 2.94419 -0.016651 0.004722 -0.007051 9.07504 5.81894 3.04284 -0.016651 -0.004722 -0.007051 9.88210 5.81894 6.30391 0.016651 -0.004722 0.007051 3.61453 3.00786 3.17964 -0.011645 -0.013086 -0.007036 15.34261 3.00786 6.16710 0.011645 -0.013086 0.007036 25.27785 5.02508 6.06846 0.011645 0.013086 0.007036 13.54977 5.02508 3.08100 -0.011645 0.013086 -0.007036 12.26105 0.00000 7.91922 -0.000396 -0.000000 -0.008395 6.69609 0.00000 1.42753 0.000396 -0.000000 0.008395 1.68571 0.00000 2.13657 0.020696 -0.000000 0.000364 17.27143 0.00000 7.21018 -0.020696 -0.000000 -0.000364 0.28094 0.00000 2.81922 -0.008180 -0.000000 -0.000864 18.67620 0.00000 6.52753 0.008180 -0.000000 0.000864 10.90765 0.00000 7.03790 0.016046 -0.000000 0.010624 8.04950 0.00000 2.30885 -0.016046 -0.000000 -0.010624 9.39365 0.00000 7.39988 0.012024 -0.000000 0.002364 9.56350 0.00000 1.94687 -0.012024 -0.000000 -0.002364 4.24759 2.45304 6.84340 0.005584 -0.005669 -0.010119 14.70955 2.45304 2.50335 -0.005584 -0.005669 0.010119 24.64479 5.57990 2.40470 -0.005584 0.005669 0.010119 14.18283 5.57990 6.74476 0.005584 0.005669 -0.010119 3.11189 1.93295 5.86875 0.000966 0.009384 0.003368 15.84525 1.93295 3.47800 -0.000966 0.009384 -0.003368 25.78049 6.09998 3.37935 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2.02552 6.25251 0.004175 0.004663 -0.006976 25.19235 6.00742 6.15386 0.004175 -0.004663 -0.006976 13.63527 6.00742 2.99559 -0.004175 -0.004663 0.006976 22.64417 3.21786 2.50883 0.002732 -0.008951 0.005567 16.18344 3.21786 6.64063 -0.002732 -0.008951 -0.005567 6.24820 4.81508 6.73927 -0.002732 0.008951 -0.005567 12.70894 4.81508 2.60747 0.002732 0.008951 0.005567 13.20700 0.00000 7.62012 0.023988 -0.000000 -0.008150 5.75014 0.00000 1.72663 -0.023988 -0.000000 0.008150 12.23865 0.00000 8.89986 0.011516 -0.000000 -0.001236 6.71849 0.00000 0.44689 -0.011516 -0.000000 0.001236 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3967016565 eV energy without entropy= -689.3967016565 energy(sigma->0) = -689.39670166 d Force = 0.5212097E-03[ 0.470E-03, 0.573E-03] d Energy = 0.5354129E-03-0.142E-04 d Force =-0.7450580E-01[-0.746E-01,-0.744E-01] d Ewald =-0.3359687E-01-0.409E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000535 1 .order -0.000531 -0.000582 -0.000479 (g-gl).g = 0.225E-02 g.g = 0.248E-02 gl.gl = 0.489E-02 g(Force) = 0.236E-02 g(Stress)= 0.122E-03 ortho = 0.166E-03 gamma = 0.46085 trial = 0.22771 opt step = 0.91085 (harmonic = 1.29266) maximal distance =0.00278649 next E = -689.397818 (d E = -0.00165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2322192E-03 (-0.2841177E-01) number of electron 559.9999994 magnetization augmentation part 35.1050192 magnetization free energy = -0.677000026790E+03 energy without entropy= -0.677000026790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4529559E-03 (-0.6405353E-03) number of electron 559.9999994 magnetization augmentation part 35.1049931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 0.9946 free energy = -0.677000479745E+03 energy without entropy= -0.677000479745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4539749E-04 (-0.2311387E-04) number of electron 559.9999994 magnetization augmentation part 35.1052778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 1.0984 1.5168 free energy = -0.677000434348E+03 energy without entropy= -0.677000434348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1226810E-04 (-0.9938169E-05) number of electron 559.9999994 magnetization augmentation part 35.1053792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.1477 0.9613 0.9613 free energy = -0.677000422080E+03 energy without entropy= -0.677000422080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1058434E-05 (-0.1182864E-05) number of electron 559.9999994 magnetization augmentation part 35.1053792 magnetization free energy = -0.677000421021E+03 energy without entropy= -0.677000421021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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15 -23.1907 2.00000 16 -23.1862 2.00000 17 -20.0865 2.00000 18 -20.0590 2.00000 19 -20.0229 2.00000 20 -19.9957 2.00000 21 -19.9260 2.00000 22 -19.9051 2.00000 23 -19.8848 2.00000 24 -19.8816 2.00000 25 -19.8426 2.00000 26 -19.8217 2.00000 27 -19.7909 2.00000 28 -19.7897 2.00000 29 -19.6943 2.00000 30 -19.6900 2.00000 31 -19.6760 2.00000 32 -19.6657 2.00000 33 -19.6625 2.00000 34 -19.6406 2.00000 35 -19.6320 2.00000 36 -19.6312 2.00000 37 -19.4033 2.00000 38 -19.3653 2.00000 39 -19.3607 2.00000 40 -19.3521 2.00000 41 -19.3073 2.00000 42 -19.3053 2.00000 43 -19.2892 2.00000 44 -19.2863 2.00000 45 -19.2683 2.00000 46 -19.2642 2.00000 47 -19.2164 2.00000 48 -19.2074 2.00000 49 -19.1853 2.00000 50 -19.1440 2.00000 51 -19.0988 2.00000 52 -19.0708 2.00000 53 -19.0657 2.00000 54 -19.0616 2.00000 55 -19.0161 2.00000 56 -19.0119 2.00000 57 -19.0092 2.00000 58 -19.0003 2.00000 59 -18.9617 2.00000 60 -18.9392 2.00000 61 -18.9039 2.00000 62 -18.8773 2.00000 63 -13.4922 2.00000 64 -13.4908 2.00000 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0.021934 19.00926 2.21459 2.94339 -0.008418 -0.003049 -0.021934 9.07396 5.81798 3.04270 -0.008418 0.003049 -0.021934 9.88266 5.81798 6.30301 0.008418 0.003049 0.021934 3.61375 3.00729 3.17977 0.000478 -0.020801 -0.000490 15.34287 3.00729 6.16594 -0.000478 -0.020801 0.000490 25.27817 5.02528 6.06663 -0.000478 0.020801 0.000490 13.54905 5.02528 3.08046 0.000478 0.020801 -0.000490 12.26231 0.00000 7.91810 0.009547 0.000000 -0.050611 6.69431 0.00000 1.42761 -0.009547 0.000000 0.050611 1.68579 0.00000 2.13709 0.030536 -0.000000 0.007206 17.27084 0.00000 7.20862 -0.030536 0.000000 -0.007206 0.27934 0.00000 2.81837 0.006740 -0.000000 -0.013780 18.67728 0.00000 6.52734 -0.006740 0.000000 0.013780 10.90787 0.00000 7.03713 0.008291 0.000000 0.008024 8.04875 0.00000 2.30858 -0.008291 0.000000 -0.008024 9.39443 0.00000 7.39968 -0.016263 -0.000000 0.036257 9.56220 0.00000 1.94603 0.016263 0.000000 -0.036257 4.24791 2.45335 6.84368 -0.001356 -0.002702 -0.017337 14.70871 2.45335 2.50203 0.001356 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6.97027 0.014349 0.007791 -0.018533 18.65551 1.70421 2.17682 -0.014349 0.007791 0.018533 8.72021 6.32835 2.27613 -0.014349 -0.007791 0.018533 10.23642 6.32835 7.06958 0.014349 -0.007791 -0.018533 3.69984 2.02482 3.09456 -0.004906 0.010791 0.007694 15.25678 2.02482 6.25115 0.004906 0.010791 -0.007694 25.19208 6.00774 6.15184 0.004906 -0.010791 -0.007694 13.63514 6.00774 2.99525 -0.004906 -0.010791 0.007694 22.64348 3.21651 2.50785 -0.007076 -0.005242 0.000488 16.18374 3.21651 6.63923 0.007076 -0.005242 -0.000488 6.24844 4.81606 6.73855 0.007076 0.005242 -0.000488 12.70818 4.81606 2.60717 -0.007076 0.005242 0.000488 13.20845 0.00000 7.61829 0.010371 0.000000 -0.002628 5.74817 0.00000 1.72742 -0.010371 0.000000 0.002628 12.24003 0.00000 8.89795 0.010583 0.000000 0.033759 6.71659 0.00000 0.44776 -0.010583 0.000000 -0.033759 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3975685830 eV energy without entropy= -689.3975685830 energy(sigma->0) = -689.39756858 d Force = 0.8478779E-03[ 0.287E-03, 0.141E-02] d Energy = 0.8669265E-03-0.190E-04 d Force =-0.2243605E+00[-0.225E+00,-0.224E+00] d Ewald =-0.1014352E+00-0.123E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6006094E-03 (-0.4150389E-02) number of electron 559.9999994 magnetization augmentation part 35.1054201 magnetization free energy = -0.677001022689E+03 energy without entropy= -0.677001022689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7658614E-04 (-0.9790046E-04) number of electron 559.9999994 magnetization augmentation part 35.1051127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0580 1.0580 free energy = -0.677001099275E+03 energy without entropy= -0.677001099275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1023316E-04 (-0.2772144E-05) number of electron 559.9999994 magnetization augmentation part 35.1054164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 1.0458 1.8671 free energy = -0.677001089042E+03 energy without entropy= -0.677001089042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2972796E-05 (-0.1412862E-05) number of electron 559.9999994 magnetization augmentation part 35.1054164 magnetization free energy = -0.677001086070E+03 energy without entropy= -0.677001086070E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4704 2 -35.4704 3 -35.1011 4 -35.1011 5 -35.0312 6 -35.0312 7 -35.0312 8 -35.0312 9 -39.1025 10 -39.1637 11 -39.0340 12 -39.0340 13 -39.0186 14 -39.0186 15 -39.0186 16 -39.0186 17 -95.1230 18 -95.1230 19 -95.1230 20 -95.1230 21 -94.8456 22 -94.8456 23 -94.8456 24 -94.8456 25 -93.8405 26 -93.8405 27 -93.3166 28 -93.3166 29 -93.2271 30 -93.2271 31 -93.2271 32 -93.2271 33 -74.4079 34 -74.4079 35 -74.4079 36 -74.4079 37 -74.6150 38 -74.6150 39 -74.6150 40 -74.6150 41 -74.6046 42 -74.6046 43 -74.6046 44 -74.6046 45 -74.7988 46 -74.7988 47 -74.7988 48 -74.7988 49 -74.5754 50 -74.5754 51 -74.5754 52 -74.5754 53 -74.5021 54 -74.5021 55 -74.5021 56 -74.5021 57 -74.6911 58 -74.6911 59 -74.6911 60 -74.6911 61 -74.1687 62 -74.1687 63 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0.00000 303 7.5902 0.00000 304 7.5971 0.00000 305 7.6069 0.00000 306 7.6250 0.00000 307 7.6345 0.00000 308 7.7365 0.00000 309 7.7662 0.00000 310 7.8058 0.00000 311 7.8280 0.00000 312 7.8487 0.00000 313 7.8712 0.00000 314 7.9527 0.00000 315 7.9550 0.00000 316 7.9596 0.00000 317 8.0093 0.00000 318 8.0095 0.00000 319 8.0351 0.00000 320 8.0804 0.00000 321 8.0813 0.00000 322 8.1183 0.00000 323 8.1572 0.00000 324 8.2331 0.00000 325 8.2705 0.00000 326 8.2736 0.00000 327 8.2779 0.00000 328 8.3095 0.00000 329 8.3711 0.00000 330 8.4152 0.00000 331 8.4696 0.00000 332 8.5017 0.00000 333 8.5148 0.00000 334 8.5312 0.00000 335 8.5407 0.00000 336 8.5787 0.00000 337 8.6031 0.00000 338 8.6189 0.00000 339 8.7190 0.00000 340 8.7366 0.00000 341 8.7481 0.00000 342 8.7609 0.00000 343 8.7910 0.00000 344 8.8047 0.00000 345 8.8145 0.00000 346 8.8739 0.00000 347 8.9150 0.00000 348 8.9596 0.00000 349 8.9642 0.00000 350 9.0441 0.00000 351 9.0560 0.00000 352 9.0569 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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0.000000 -0.014431 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3981107498 eV energy without entropy= -689.3981107498 energy(sigma->0) = -689.39811075 d Force = 0.5195850E-03[ 0.427E-03, 0.612E-03] d Energy = 0.5421668E-03-0.226E-04 d Force =-0.5839191E+00[-0.584E+00,-0.584E+00] d Ewald =-0.5078400E+00-0.761E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000542 1 .order -0.000539 -0.000637 -0.000441 (g-gl).g = 0.310E-02 g.g = 0.327E-02 gl.gl = 0.248E-02 g(Force) = 0.315E-02 g(Stress)= 0.121E-03 ortho = 0.447E-03 gamma = 1.24914 trial = 0.16661 opt step = 0.54021 (harmonic = 0.54021) maximal distance =0.00243830 next E = -689.398602 (d E = -0.00103) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4963884E-03 (-0.2087348E-01) number of electron 559.9999995 magnetization augmentation part 35.1056628 magnetization free energy = -0.677001585431E+03 energy without entropy= -0.677001585431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3676942E-03 (-0.4879439E-03) number of electron 559.9999995 magnetization augmentation part 35.1050181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 1.0463 free energy = -0.677001953125E+03 energy without entropy= -0.677001953125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5209109E-04 (-0.1599000E-04) number of electron 559.9999995 magnetization augmentation part 35.1056920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 1.0722 1.7682 free energy = -0.677001901034E+03 energy without entropy= -0.677001901034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1602254E-04 (-0.7417375E-05) number of electron 559.9999995 magnetization augmentation part 35.1058731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.2502 0.9733 0.9733 free energy = -0.677001885011E+03 energy without entropy= -0.677001885011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1106229E-05 (-0.1184653E-05) number of electron 559.9999995 magnetization augmentation part 35.1058731 magnetization free energy = -0.677001883905E+03 energy without entropy= -0.677001883905E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1007 4 -35.1007 5 -35.0281 6 -35.0281 7 -35.0281 8 -35.0281 9 -39.1040 10 -39.1661 11 -39.0353 12 -39.0353 13 -39.0201 14 -39.0201 15 -39.0201 16 -39.0201 17 -95.1231 18 -95.1231 19 -95.1231 20 -95.1231 21 -94.8434 22 -94.8434 23 -94.8434 24 -94.8434 25 -93.8410 26 -93.8410 27 -93.3193 28 -93.3193 29 -93.2257 30 -93.2257 31 -93.2257 32 -93.2257 33 -74.4054 34 -74.4054 35 -74.4054 36 -74.4054 37 -74.6233 38 -74.6233 39 -74.6233 40 -74.6233 41 -74.6014 42 -74.6014 43 -74.6014 44 -74.6014 45 -74.7974 46 -74.7974 47 -74.7974 48 -74.7974 49 -74.5749 50 -74.5749 51 -74.5749 52 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0.00000 7.61676 0.006971 -0.000000 -0.004584 5.74637 0.00000 1.72838 -0.006971 -0.000000 0.004584 12.24261 0.00000 8.89732 0.009833 -0.000000 -0.028911 6.71492 0.00000 0.44782 -0.009833 -0.000000 0.028911 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3986314832 eV energy without entropy= -689.3986314832 energy(sigma->0) = -689.39863148 d Force = 0.5109928E-03[ 0.635E-04, 0.958E-03] d Energy = 0.5207334E-03-0.974E-05 d Force =-0.1310558E+01[-0.131E+01,-0.131E+01] d Ewald =-0.1140019E+01-0.171E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5779569E-03 (-0.6364994E-02) number of electron 559.9999995 magnetization augmentation part 35.1061076 magnetization free energy = -0.677002462968E+03 energy without entropy= -0.677002462968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1210241E-03 (-0.1363948E-03) number of electron 559.9999995 magnetization augmentation part 35.1055683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 0.9688 free energy = -0.677002583992E+03 energy without entropy= -0.677002583992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.9033152E-05 (-0.2270847E-05) number of electron 559.9999995 magnetization augmentation part 35.1055683 magnetization free energy = -0.677002574959E+03 energy without entropy= -0.677002574959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-.125E+02 -.248E+02 0.677E+01 0.178E+01 0.380E+01 0.343E-03 -.102E-03 0.617E-03 -.595E+02 -.228E-05 0.158E+02 0.666E+02 0.228E-12 -.183E+02 -.708E+01 0.847E-21 0.248E+01 0.840E-03 -.759E-07 -.810E-04 0.595E+02 0.228E-05 -.158E+02 -.666E+02 -.260E-12 0.183E+02 0.708E+01 -.847E-21 -.248E+01 -.840E-03 0.759E-07 0.810E-04 0.132E+02 0.323E-06 -.799E+02 -.136E+02 -.174E-12 0.881E+02 0.409E+00 -.212E-21 -.812E+01 -.103E-02 0.488E-07 -.700E-03 -.132E+02 -.323E-06 0.799E+02 0.136E+02 0.160E-12 -.881E+02 -.409E+00 0.212E-21 0.812E+01 0.103E-02 -.488E-07 0.700E-03 ----------------------------------------------------------------------------------------------- 0.512E-10 0.364E-11 -.256E-09 -.194E-12 0.127E-12 0.213E-12 0.971E-14 0.124E-13 -.160E-13 -.639E-10 -.634E-10 0.927E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42790 0.00000 3.87292 -0.003823 -0.000000 0.001464 5.53021 0.00000 5.47247 0.003823 -0.000000 -0.001464 2.93855 0.00000 8.85231 0.000432 -0.000000 0.005686 16.01956 0.00000 0.49308 -0.000432 -0.000000 -0.005686 22.97779 4.94495 7.80073 0.004137 0.000966 -0.006063 15.85304 4.94495 1.34493 -0.004137 0.000966 0.006063 5.91668 3.08623 1.44480 -0.004137 -0.000966 0.006063 13.04143 3.08623 7.90059 0.004137 -0.000966 -0.006063 9.47906 0.00000 4.67270 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.51088 4.01559 4.72263 0.000000 -0.000000 -0.000000 14.44724 4.01559 4.62276 0.000000 -0.000000 -0.000000 19.68207 4.01998 2.15532 -0.005817 0.008100 -0.001619 19.14876 4.01998 6.99034 0.005817 0.008100 0.001619 9.21240 4.01120 7.09021 0.005817 -0.008100 0.001619 9.74571 4.01120 2.25518 -0.005817 -0.008100 -0.001619 21.31135 5.28552 4.72455 0.005362 0.023374 0.013633 17.51948 5.28552 4.42111 -0.005362 0.023374 -0.013633 7.58312 2.74566 4.52097 -0.005362 -0.023374 -0.013633 11.37499 2.74566 4.82442 0.005362 -0.023374 0.013633 17.02996 2.74881 9.24872 -0.021726 -0.000357 0.015968 21.80087 2.74881 -0.10306 0.021726 -0.000357 -0.015968 11.86452 5.28237 -0.00320 0.021726 0.000357 -0.015968 7.09360 5.28237 9.34859 -0.021726 0.000357 0.015968 3.90457 0.00000 2.55127 -0.003692 -0.000000 0.003244 15.05354 0.00000 6.79412 0.003692 -0.000000 -0.003244 2.25172 0.00000 5.77133 0.001390 -0.000000 0.000123 16.70640 0.00000 3.57406 -0.001390 -0.000000 -0.000123 23.39831 6.23690 1.04990 -0.004201 0.000723 -0.005273 15.43252 6.23690 8.09576 0.004201 0.000723 0.005273 5.49616 1.79429 8.19562 0.004201 -0.000723 0.005273 13.46196 1.79429 1.14977 -0.004201 -0.000723 -0.005273 20.41773 3.86160 8.57476 -0.002039 0.011362 0.020154 18.41310 3.86160 0.57090 0.002039 0.011362 -0.020154 8.47674 4.16958 0.67077 0.002039 -0.011362 -0.020154 10.48138 4.16958 8.67462 -0.002039 -0.011362 0.020154 20.90102 4.17461 3.83763 0.006051 -0.025590 -0.003288 17.92981 4.17461 5.30803 -0.006051 -0.025590 0.003288 7.99345 3.85657 5.40789 -0.006051 0.025590 0.003288 10.96467 3.85657 3.93750 0.006051 0.025590 -0.003288 20.73073 5.10647 6.07023 0.006171 -0.005803 -0.012831 18.10010 5.10647 3.07543 -0.006171 -0.005803 0.012831 8.16374 2.92471 3.17529 -0.006171 0.005803 0.012831 10.79438 2.92471 6.17010 0.006171 0.005803 -0.012831 20.86825 6.59677 4.13075 -0.014799 0.022440 -0.000358 17.96258 6.59677 5.01491 0.014799 0.022440 0.000358 8.02622 1.43441 5.11477 0.014799 -0.022440 0.000358 10.93190 1.43441 4.23062 -0.014799 -0.022440 -0.000358 20.36986 1.44869 8.86801 -0.020338 -0.021767 -0.003255 18.46097 1.44869 0.27765 0.020338 -0.021767 0.003255 8.52461 6.58249 0.37751 0.020338 0.021767 0.003255 10.43351 6.58249 8.96788 -0.020338 0.021767 -0.003255 21.26977 2.94752 1.27818 -0.004884 0.014016 -0.012382 17.56106 2.94752 7.86748 0.004884 0.014016 0.012382 7.62470 5.08366 7.96735 0.004884 -0.014016 0.012382 11.33341 5.08366 1.37804 -0.004884 -0.014016 -0.012382 22.79887 5.35691 4.82557 -0.002915 -0.013899 0.000539 16.03196 5.35691 4.32009 0.002915 -0.013899 -0.000539 6.09560 2.67427 4.41995 0.002915 0.013899 -0.000539 12.86251 2.67427 4.92544 -0.002915 0.013899 0.000539 3.39854 2.69480 0.10989 0.008469 0.011069 0.010875 15.55958 2.69480 9.23550 -0.008469 0.011069 -0.010875 25.49593 5.33638 9.13564 -0.008469 -0.011069 -0.010875 13.33489 5.33638 0.01002 0.008469 -0.011069 0.010875 0.72099 0.00000 1.95199 0.024674 -0.000000 -0.008192 18.23712 0.00000 7.39341 -0.024674 -0.000000 0.008192 9.99422 0.00000 6.63474 0.001034 -0.000000 0.028799 8.96389 0.00000 2.71065 -0.001034 -0.000000 -0.028799 3.63126 2.74722 6.10685 -0.003333 -0.006792 -0.008701 15.32686 2.74722 3.23854 0.003333 -0.006792 0.008701 25.26321 5.28396 3.13868 0.003333 0.006792 0.008701 13.56762 5.28396 6.00698 -0.003333 0.006792 -0.008701 20.40386 5.84285 1.49637 0.011796 -0.005394 -0.007300 18.42697 5.84285 7.64929 -0.011796 -0.005394 0.007300 8.49061 2.18833 7.74916 -0.011796 0.005394 0.007300 10.46750 2.18833 1.59623 0.011796 0.005394 -0.007300 19.82128 2.21514 6.20324 -0.001034 0.006001 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1.70373 6.96717 0.024247 -0.005108 0.005500 18.65373 1.70373 2.17849 -0.024247 -0.005108 -0.005500 8.71738 6.32746 2.27836 -0.024247 0.005108 -0.005500 10.24074 6.32746 7.06703 0.024247 0.005108 0.005500 3.69986 2.02385 3.09558 -0.002470 -0.017657 0.004401 15.25826 2.02385 6.24981 0.002470 -0.017657 -0.004401 25.19462 6.00734 6.14994 0.002470 0.017657 -0.004401 13.63621 6.00734 2.99572 -0.002470 0.017657 0.004401 22.64456 3.21407 2.50747 -0.003290 -0.004938 -0.000483 16.18627 3.21407 6.63819 0.003290 -0.004938 0.000483 6.24992 4.81711 6.73805 0.003290 0.004938 0.000483 12.70820 4.81711 2.60734 -0.003290 0.004938 -0.000483 13.21246 0.00000 7.61646 0.003641 -0.000000 -0.004176 5.74566 0.00000 1.72893 -0.003641 -0.000000 0.004176 12.24392 0.00000 8.89710 0.008752 -0.000000 -0.032136 6.71420 0.00000 0.44829 -0.008752 -0.000000 0.032136 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3991277184 eV energy without entropy= -689.3991277184 energy(sigma->0) = -689.39912772 d Force = 0.4949759E-03[ 0.452E-03, 0.538E-03] d Energy = 0.4962352E-03-0.126E-05 d Force =-0.2710782E+00[-0.271E+00,-0.271E+00] d Ewald =-0.2440871E+00-0.270E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000496 1 .order -0.000497 -0.000536 -0.000457 (g-gl).g = 0.325E-02 g.g = 0.249E-02 gl.gl = 0.327E-02 g(Force) = 0.242E-02 g(Stress)= 0.708E-04 ortho = 0.928E-04 gamma = 0.99353 trial = 0.20771 opt step = 0.83084 (harmonic = 1.39941) maximal distance =0.00475327 next E = -689.400438 (d E = -0.00181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6198772E-03 (-0.5685300E-01) number of electron 559.9999995 magnetization augmentation part 35.1068021 magnetization free energy = -0.677003203869E+03 energy without entropy= -0.677003203869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1036626E-02 (-0.1183927E-02) number of electron 559.9999995 magnetization augmentation part 35.1052517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 0.9772 free energy = -0.677004240495E+03 energy without entropy= -0.677004240495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7821329E-04 (-0.2273131E-04) number of electron 559.9999995 magnetization augmentation part 35.1054728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 1.0683 1.9180 free energy = -0.677004162282E+03 energy without entropy= -0.677004162282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2356642E-04 (-0.1660909E-04) number of electron 559.9999995 magnetization augmentation part 35.1058684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.2405 0.9936 0.9936 free energy = -0.677004138716E+03 energy without entropy= -0.677004138716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.6669725E-06 (-0.3002826E-05) number of electron 559.9999995 magnetization augmentation part 35.1058684 magnetization free energy = -0.677004139383E+03 energy without entropy= -0.677004139383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4718 2 -35.4718 3 -35.1038 4 -35.1038 5 -35.0259 6 -35.0259 7 -35.0259 8 -35.0259 9 -39.1089 10 -39.1656 11 -39.0398 12 -39.0398 13 -39.0194 14 -39.0194 15 -39.0194 16 -39.0194 17 -95.1243 18 -95.1243 19 -95.1243 20 -95.1243 21 -94.8384 22 -94.8384 23 -94.8384 24 -94.8384 25 -93.8464 26 -93.8464 27 -93.3235 28 -93.3235 29 -93.2231 30 -93.2231 31 -93.2231 32 -93.2231 33 -74.3967 34 -74.3967 35 -74.3967 36 -74.3967 37 -74.6197 38 -74.6197 39 -74.6197 40 -74.6197 41 -74.6048 42 -74.6048 43 -74.6048 44 -74.6048 45 -74.7988 46 -74.7988 47 -74.7988 48 -74.7988 49 -74.5729 50 -74.5729 51 -74.5729 52 -74.5729 53 -74.4955 54 -74.4955 55 -74.4955 56 -74.4955 57 -74.6953 58 -74.6953 59 -74.6953 60 -74.6953 61 -74.1622 62 -74.1622 63 -74.1622 64 -74.1622 65 -75.1965 66 -75.1965 67 -74.8615 68 -74.8615 69 -75.0809 70 -75.0809 71 -75.0809 72 -75.0809 73 -74.8241 74 -74.8241 75 -74.8241 76 -74.8241 77 -75.3237 78 -75.3237 79 -75.3237 80 -75.3237 81 -75.1095 82 -75.1095 83 -75.1095 84 -75.1095 85 -75.0500 86 -75.0500 87 -38.7120 88 -38.7120 89 -39.1073 90 -39.1073 91 -38.0038 92 -38.0038 93 -38.9410 94 -38.9410 95 -38.2450 96 -38.2450 97 -38.2450 98 -38.2450 99 -38.5429 100 -38.5429 101 -38.5429 102 -38.5429 103 -38.2274 104 -38.2274 105 -38.2274 106 -38.2274 107 -38.4579 108 -38.4579 109 -38.4579 110 -38.4579 111 -39.0786 112 -39.0786 113 -39.0786 114 -39.0786 115 -38.7967 116 -38.7967 117 -38.7967 118 -38.7967 119 -38.6088 120 -38.6088 121 -38.6088 122 -38.6088 123 -38.4490 124 -38.4490 125 -38.4490 126 -38.4490 127 -38.5580 128 -38.5580 129 -38.7136 130 -38.7136 E-fermi : -0.2400 XC(G=0): -8.5516 alpha+bet : -7.7407 Fermi energy: -0.2399618044 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42852 0.00000 3.87369 -0.003706 0.000000 -0.001167 5.53134 0.00000 5.47246 0.003706 0.000000 0.001167 2.93905 0.00000 8.85407 0.000852 -0.000000 0.005369 16.02081 0.00000 0.49209 -0.000852 0.000000 -0.005369 22.98060 4.94417 7.80041 0.003888 0.001775 -0.002647 15.85375 4.94417 1.34610 -0.003888 0.001775 0.002647 5.91651 3.08598 1.44592 -0.003888 -0.001775 0.002647 13.04335 3.08598 7.90023 0.003888 -0.001775 -0.002647 9.47993 0.00000 4.67308 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.51131 4.01507 4.72299 -0.000000 0.000000 0.000000 14.44855 4.01507 4.62316 -0.000000 0.000000 0.000000 19.68259 4.01943 2.15625 0.004773 0.011392 -0.012567 19.15176 4.01943 6.99026 -0.004773 0.011392 0.012567 9.21452 4.01072 7.09008 -0.004773 -0.011392 0.012567 9.74534 4.01072 2.25607 0.004773 -0.011392 -0.012567 21.31366 5.28471 4.72519 -0.012308 0.010583 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-0.006384 0.000000 0.044535 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4001014623 eV energy without entropy= -689.4001014623 energy(sigma->0) = -689.40010146 d Force = 0.9574272E-03[ 0.558E-03, 0.136E-02] d Energy = 0.9737440E-03-0.163E-04 d Force =-0.8117188E+00[-0.811E+00,-0.813E+00] d Ewald =-0.7301914E+00-0.815E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3059278E-02 (-0.2289270E+00) number of electron 559.9999995 magnetization augmentation part 35.1076624 magnetization free energy = -0.677001079438E+03 energy without entropy= -0.677001079438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4292510E-02 (-0.4861615E-02) number of electron 559.9999995 magnetization augmentation part 35.1046977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 0.9664 free energy = -0.677005371948E+03 energy without entropy= -0.677005371948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3227317E-03 (-0.8801251E-04) number of electron 559.9999995 magnetization augmentation part 35.1050450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 1.0657 1.9269 free energy = -0.677005049216E+03 energy without entropy= -0.677005049216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9763602E-04 (-0.6900703E-04) number of electron 559.9999995 magnetization augmentation part 35.1058196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.2265 1.0025 1.0025 free energy = -0.677004951580E+03 energy without entropy= -0.677004951580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4288268E-05 (-0.1260901E-04) number of electron 559.9999995 magnetization augmentation part 35.1056548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.3539 1.0922 1.0922 0.8398 free energy = -0.677004955869E+03 energy without entropy= -0.677004955869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.1563596E-05 (-0.2278844E-05) number of electron 559.9999995 magnetization augmentation part 35.1056548 magnetization free energy = -0.677004954305E+03 energy without entropy= -0.677004954305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4755 2 -35.4755 3 -35.1088 4 -35.1088 5 -35.0232 6 -35.0232 7 -35.0232 8 -35.0232 9 -39.1166 10 -39.1642 11 -39.0468 12 -39.0468 13 -39.0177 14 -39.0177 15 -39.0177 16 -39.0177 17 -95.1261 18 -95.1261 19 -95.1261 20 -95.1261 21 -94.8306 22 -94.8306 23 -94.8306 24 -94.8306 25 -93.8549 26 -93.8549 27 -93.3295 28 -93.3295 29 -93.2197 30 -93.2197 31 -93.2197 32 -93.2197 33 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3.20776 2.50999 -0.004309 0.002393 -0.003304 16.19387 3.20776 6.63820 0.004309 0.002393 0.003304 6.25484 4.82032 6.73794 0.004309 -0.002393 0.003304 12.70851 4.82032 2.60974 -0.004309 -0.002393 -0.003304 13.22410 0.00000 7.61379 -0.022932 -0.000000 -0.002443 5.73925 0.00000 1.73389 0.022932 -0.000000 0.002443 12.25565 0.00000 8.89517 0.001266 -0.000000 -0.067576 6.70770 0.00000 0.45251 -0.001266 -0.000000 0.067576 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3997069471 eV energy without entropy= -689.3997069471 energy(sigma->0) = -689.39970695 d Force =-0.4666410E-03[-0.205E-02, 0.112E-02] d Energy =-0.3945153E-03-0.721E-04 d Force =-0.1616511E+01[-0.161E+01,-0.162E+01] d Ewald =-0.1451105E+01-0.165E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1670722E-02 (-0.9082744E-01) number of electron 559.9999995 magnetization augmentation part 35.1045324 magnetization free energy = -0.677003285146E+03 energy without entropy= -0.677003285146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1679981E-02 (-0.1916093E-02) number of electron 559.9999995 magnetization augmentation part 35.1065506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.677004965128E+03 energy without entropy= -0.677004965128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1314141E-03 (-0.3496418E-04) number of electron 559.9999995 magnetization augmentation part 35.1060775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 1.0686 1.9113 free energy = -0.677004833713E+03 energy without entropy= -0.677004833713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3772431E-04 (-0.2796722E-04) number of electron 559.9999995 magnetization augmentation part 35.1054587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.2126 1.0005 1.0005 free energy = -0.677004795989E+03 energy without entropy= -0.677004795989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3294437E-05 (-0.4862896E-05) number of electron 559.9999995 magnetization augmentation part 35.1054587 magnetization free energy = -0.677004799284E+03 energy without entropy= -0.677004799284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4743 2 -35.4743 3 -35.1058 4 -35.1058 5 -35.0241 6 -35.0241 7 -35.0241 8 -35.0241 9 -39.1128 10 -39.1641 11 -39.0434 12 -39.0434 13 -39.0182 14 -39.0182 15 -39.0182 16 -39.0182 17 -95.1260 18 -95.1260 19 -95.1260 20 -95.1260 21 -94.8348 22 -94.8348 23 -94.8348 24 -94.8348 25 -93.8501 26 -93.8501 27 -93.3265 28 -93.3265 29 -93.2215 30 -93.2215 31 -93.2215 32 -93.2215 33 -74.3914 34 -74.3914 35 -74.3914 36 -74.3914 37 -74.6187 38 -74.6187 39 -74.6187 40 -74.6187 41 -74.6070 42 -74.6070 43 -74.6070 44 -74.6070 45 -74.7996 46 -74.7996 47 -74.7996 48 -74.7996 49 -74.5703 50 -74.5703 51 -74.5703 52 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3.86261 0.57095 0.007302 -0.006001 -0.027730 8.47645 4.16677 0.67075 0.007302 0.006001 -0.027730 10.48470 4.16677 8.67597 -0.007302 0.006001 0.027730 20.90428 4.17242 3.83918 0.017894 -0.013080 -0.000770 17.93269 4.17242 5.30795 -0.017894 -0.013080 0.000770 7.99478 3.85697 5.40774 -0.017894 0.013080 0.000770 10.96637 3.85697 3.93897 0.017894 0.013080 -0.000770 20.73549 5.10349 6.07051 -0.011526 0.003175 0.026171 18.10147 5.10349 3.07662 0.011526 0.003175 -0.026171 8.16357 2.92589 3.17642 0.011526 -0.003175 -0.026171 10.79758 2.92589 6.17030 -0.011526 -0.003175 0.026171 20.87092 6.59451 4.13132 -0.015153 0.030822 0.002450 17.96604 6.59451 5.01581 0.015153 0.030822 -0.002450 8.02813 1.43487 5.11560 0.015153 -0.030822 -0.002450 10.93302 1.43487 4.23111 -0.015153 -0.030822 0.002450 20.37269 1.44941 8.86923 -0.011793 -0.037085 -0.017255 18.46428 1.44941 0.27790 0.011793 -0.037085 0.017255 8.52637 6.57998 0.37769 0.011793 0.037085 0.017255 10.43478 6.57998 8.96903 -0.011793 0.037085 -0.017255 21.27316 2.94589 1.27874 -0.001774 0.020750 -0.025077 17.56380 2.94589 7.86839 0.001774 0.020750 0.025077 7.62589 5.08350 7.96819 0.001774 -0.020750 0.025077 11.33526 5.08350 1.37853 -0.001774 -0.020750 -0.025077 22.80212 5.35683 4.82721 0.027261 -0.018934 -0.008445 16.03485 5.35683 4.31992 -0.027261 -0.018934 0.008445 6.09694 2.67255 4.41971 -0.027261 0.018934 0.008445 12.86421 2.67255 4.92701 0.027261 0.018934 -0.008445 3.39872 2.69591 0.10989 0.049305 -0.006673 0.012859 15.56243 2.69591 9.23682 -0.049305 -0.006673 -0.012859 25.50034 5.33347 9.13703 -0.049305 0.006673 -0.012859 13.33662 5.33347 0.01010 0.049305 0.006673 0.012859 0.72258 0.00000 1.95130 0.009286 0.000000 0.003488 18.23857 0.00000 7.39542 -0.009286 0.000000 -0.003488 9.99695 0.00000 6.63596 0.015742 0.000000 0.043271 8.96420 0.00000 2.71076 -0.015742 0.000000 -0.043271 3.63345 2.74867 6.10935 -0.033423 -0.039060 -0.030887 15.32770 2.74867 3.23737 0.033423 -0.039060 0.030887 25.26561 5.28072 3.13758 0.033423 0.039060 0.030887 13.57136 5.28072 6.00955 -0.033423 0.039060 -0.030887 20.40831 5.84050 1.49591 0.000647 0.006547 0.016012 18.42865 5.84050 7.65121 -0.000647 0.006547 -0.016012 8.49074 2.18888 7.75101 -0.000647 -0.006547 -0.016012 10.47041 2.18888 1.59571 0.000647 -0.006547 0.016012 19.82665 2.21632 6.20395 -0.004173 -0.012348 0.000828 19.01031 2.21632 2.94318 0.004173 -0.012348 -0.000828 9.07241 5.81306 3.04298 0.004173 0.012348 -0.000828 9.88874 5.81306 6.30374 -0.004173 0.012348 0.000828 3.61234 3.00375 3.18158 -0.001479 -0.000346 0.011969 15.34881 3.00375 6.16514 0.001479 -0.000346 -0.011969 25.28672 5.02563 6.06534 0.001479 0.000346 -0.011969 13.55025 5.02563 3.08178 -0.001479 0.000346 0.011969 12.27220 0.00000 7.91404 0.017615 0.000000 0.038452 6.68895 0.00000 1.43268 -0.017615 0.000000 -0.038452 1.68823 0.00000 2.14006 -0.029569 0.000000 0.001801 17.27291 0.00000 7.20666 0.029569 0.000000 -0.001801 0.27561 0.00000 2.81458 0.024477 0.000000 -0.014559 18.68554 0.00000 6.53214 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6.88412 0.000730 0.011206 0.031461 10.64595 1.74532 2.46260 -0.000730 0.011206 -0.031461 20.49697 2.18617 5.49721 -0.000959 0.005419 -0.027610 18.33999 2.18617 3.64992 0.000959 0.005419 0.027610 8.40208 5.84321 3.74971 0.000959 -0.005419 0.027610 10.55906 5.84321 5.59701 -0.000959 -0.005419 -0.027610 20.18650 1.70281 6.96480 0.017349 0.004930 -0.000164 18.65046 1.70281 2.18233 -0.017349 0.004930 0.000164 8.71255 6.32657 2.28213 -0.017349 -0.004930 0.000164 10.24859 6.32657 7.06459 0.017349 -0.004930 -0.000164 3.70008 2.02172 3.09759 -0.003247 -0.004914 0.005381 15.26107 2.02172 6.24913 0.003247 -0.004914 -0.005381 25.19898 6.00767 6.14933 0.003247 0.004914 -0.005381 13.63798 6.00767 2.99780 -0.003247 0.004914 0.005381 22.64628 3.21041 2.50893 -0.004323 -0.000731 -0.002616 16.19068 3.21041 6.63819 0.004323 -0.000731 0.002616 6.25277 4.81897 6.73799 0.004323 0.000731 0.002616 12.70838 4.81897 2.60873 -0.004323 0.000731 -0.002616 13.21921 0.00000 7.61491 -0.012379 0.000000 -0.002918 5.74194 0.00000 1.73181 0.012379 0.000000 0.002918 12.25072 0.00000 8.89598 0.004648 0.000000 -0.052268 6.71043 0.00000 0.45074 -0.004648 0.000000 0.052268 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4003186281 eV energy without entropy= -689.4003186281 energy(sigma->0) = -689.40031863 d Force = 0.6574267E-03[ 0.230E-04, 0.129E-02] d Energy = 0.6116810E-03 0.457E-04 d Force = 0.1017538E+01[ 0.102E+01, 0.102E+01] d Ewald = 0.9131640E+00 0.104E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4362921E-03 (-0.5595297E-02) number of electron 559.9999995 magnetization augmentation part 35.1058186 magnetization free energy = -0.677005232281E+03 energy without entropy= -0.677005232281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1003468E-03 (-0.1200214E-03) number of electron 559.9999995 magnetization augmentation part 35.1056487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 1.0204 free energy = -0.677005332628E+03 energy without entropy= -0.677005332628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.9805328E-05 (-0.2653394E-05) number of electron 559.9999995 magnetization augmentation part 35.1056487 magnetization free energy = -0.677005322823E+03 energy without entropy= -0.677005322823E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4743 2 -35.4743 3 -35.1055 4 -35.1055 5 -35.0240 6 -35.0240 7 -35.0240 8 -35.0240 9 -39.1136 10 -39.1630 11 -39.0432 12 -39.0432 13 -39.0190 14 -39.0190 15 -39.0190 16 -39.0190 17 -95.1261 18 -95.1261 19 -95.1261 20 -95.1261 21 -94.8343 22 -94.8343 23 -94.8343 24 -94.8343 25 -93.8510 26 -93.8510 27 -93.3250 28 -93.3250 29 -93.2217 30 -93.2217 31 -93.2217 32 -93.2217 33 -74.3932 34 -74.3932 35 -74.3932 36 -74.3932 37 -74.6195 38 -74.6195 39 -74.6195 40 -74.6195 41 -74.6070 42 -74.6070 43 -74.6070 44 -74.6070 45 -74.8010 46 -74.8010 47 -74.8010 48 -74.8010 49 -74.5683 50 -74.5683 51 -74.5683 52 -74.5683 53 -74.4900 54 -74.4899 55 -74.4900 56 -74.4899 57 -74.6990 58 -74.6990 59 -74.6990 60 -74.6990 61 -74.1599 62 -74.1599 63 -74.1599 64 -74.1599 65 -75.1947 66 -75.1947 67 -74.8641 68 -74.8641 69 -75.0847 70 -75.0847 71 -75.0847 72 -75.0847 73 -74.8210 74 -74.8210 75 -74.8210 76 -74.8210 77 -75.3289 78 -75.3289 79 -75.3289 80 -75.3289 81 -75.1077 82 -75.1077 83 -75.1077 84 -75.1077 85 -75.0488 86 -75.0488 87 -38.7128 88 -38.7128 89 -39.1067 90 -39.1067 91 -38.0070 92 -38.0070 93 -38.9452 94 -38.9452 95 -38.2472 96 -38.2472 97 -38.2472 98 -38.2472 99 -38.5464 100 -38.5464 101 -38.5464 102 -38.5464 103 -38.2233 104 -38.2233 105 -38.2233 106 -38.2233 107 -38.4570 108 -38.4569 109 -38.4570 110 -38.4569 111 -39.0850 112 -39.0850 113 -39.0850 114 -39.0850 115 -38.7998 116 -38.7998 117 -38.7998 118 -38.7998 119 -38.6064 120 -38.6064 121 -38.6064 122 -38.6064 123 -38.4450 124 -38.4450 125 -38.4450 126 -38.4450 127 -38.5571 128 -38.5571 129 -38.7138 130 -38.7138 E-fermi : -0.2237 XC(G=0): -8.5514 alpha+bet : -7.7404 Fermi energy: -0.2237388129 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1921 2.00000 2 -28.1921 2.00000 3 -27.8411 2.00000 4 -27.8410 2.00000 5 -27.7548 2.00000 6 -27.7548 2.00000 7 -27.7487 2.00000 8 -27.7486 2.00000 9 -23.5569 2.00000 10 -23.5481 2.00000 11 -23.4914 2.00000 12 -23.4885 2.00000 13 -23.2414 2.00000 14 -23.2357 2.00000 15 -23.1811 2.00000 16 -23.1766 2.00000 17 -20.1008 2.00000 18 -20.0721 2.00000 19 -20.0456 2.00000 20 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0.027323 0.007654 15.84994 1.93693 3.47234 -0.015937 0.027323 -0.007654 25.78822 6.09208 3.37257 -0.015937 -0.027323 -0.007654 13.05024 6.09208 5.77484 0.015937 -0.027323 0.007654 21.30289 5.80144 1.07319 -0.002502 0.002055 0.002027 17.53557 5.80144 8.07422 0.002502 0.002055 -0.002027 7.59729 2.22757 8.17399 0.002502 -0.002055 -0.002027 11.36461 2.22757 1.17295 -0.002502 -0.002055 0.002027 20.58469 6.28385 2.36252 0.000473 -0.008112 -0.025011 18.25377 6.28385 6.78489 -0.000473 -0.008112 0.025011 8.31549 1.74516 6.88466 -0.000473 0.008112 0.025011 10.64641 1.74516 2.46228 0.000473 0.008112 -0.025011 20.49725 2.18661 5.49641 -0.002332 0.005096 -0.024815 18.34120 2.18661 3.65100 0.002332 0.005096 0.024815 8.40292 5.84240 3.75076 0.002332 -0.005096 0.024815 10.55897 5.84240 5.59618 -0.002332 -0.005096 -0.024815 20.18854 1.70266 6.96434 0.016156 0.005980 -0.001130 18.64992 1.70266 2.18308 -0.016156 0.005980 0.001130 8.71163 6.32635 2.28284 -0.016156 -0.005980 0.001130 10.25026 6.32635 7.06410 0.016156 -0.005980 -0.001130 3.70014 2.02128 3.09798 -0.003181 -0.001484 0.005632 15.26176 2.02128 6.24896 0.003181 -0.001484 -0.005632 25.20004 6.00773 6.14919 0.003181 0.001484 -0.005632 13.63842 6.00773 2.99822 -0.003181 0.001484 0.005632 22.64678 3.20971 2.50922 -0.001444 -0.000232 -0.001365 16.19168 3.20971 6.63819 0.001444 -0.000232 0.001365 6.25340 4.81930 6.73796 0.001444 0.000232 0.001365 12.70850 4.81930 2.60898 -0.001444 0.000232 -0.001365 13.22054 0.00000 7.61458 -0.012305 -0.000000 -0.002436 5.74136 0.00000 1.73236 0.012305 -0.000000 0.002436 12.25214 0.00000 8.89546 0.003676 -0.000000 -0.036077 6.70976 0.00000 0.45148 -0.003676 -0.000000 0.036077 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4008628738 eV energy without entropy= -689.4008628738 energy(sigma->0) = -689.40086287 d Force = 0.5312411E-03[ 0.454E-03, 0.608E-03] d Energy = 0.5442458E-03-0.130E-04 d Force = 0.4277110E+00[ 0.428E+00, 0.428E+00] d Ewald = 0.5000686E+00-0.724E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000544 1 .order -0.000544 -0.000619 -0.000469 (g-gl).g = 0.475E-02 g.g = 0.578E-02 gl.gl = 0.249E-02 g(Force) = 0.575E-02 g(Stress)= 0.343E-04 ortho = 0.582E-05 gamma = 1.90921 trial = 0.10687 opt step = 0.42748 (harmonic = 0.43979) maximal distance =0.00502700 next E = -689.401593 (d E = -0.00127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1481996E-03 (-0.5012715E-01) number of electron 559.9999995 magnetization augmentation part 35.1059997 magnetization free energy = -0.677005184428E+03 energy without entropy= -0.677005184428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9122055E-03 (-0.1083478E-02) number of electron 559.9999995 magnetization augmentation part 35.1054209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 1.0365 free energy = -0.677006096634E+03 energy without entropy= -0.677006096634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7313433E-04 (-0.2397375E-04) number of electron 559.9999995 magnetization augmentation part 35.1049435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 1.0752 1.9578 free energy = -0.677006023500E+03 energy without entropy= -0.677006023500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1877208E-04 (-0.1341308E-04) number of electron 559.9999995 magnetization augmentation part 35.1050122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 2.2985 1.0141 1.0141 free energy = -0.677006004728E+03 energy without entropy= -0.677006004728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.1070293E-06 (-0.2486972E-05) number of electron 559.9999995 magnetization augmentation part 35.1050122 magnetization free energy = -0.677006004835E+03 energy without entropy= -0.677006004835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4748 2 -35.4748 3 -35.1031 4 -35.1031 5 -35.0216 6 -35.0216 7 -35.0216 8 -35.0216 9 -39.1211 10 -39.1551 11 -39.0434 12 -39.0434 13 -39.0234 14 -39.0234 15 -39.0234 16 -39.0234 17 -95.1305 18 -95.1305 19 -95.1305 20 -95.1305 21 -94.8323 22 -94.8323 23 -94.8323 24 -94.8323 25 -93.8509 26 -93.8509 27 -93.3206 28 -93.3206 29 -93.2211 30 -93.2211 31 -93.2211 32 -93.2211 33 -74.3976 34 -74.3976 35 -74.3976 36 -74.3976 37 -74.6240 38 -74.6240 39 -74.6240 40 -74.6240 41 -74.6096 42 -74.6096 43 -74.6096 44 -74.6096 45 -74.8080 46 -74.8080 47 -74.8080 48 -74.8080 49 -74.5613 50 -74.5613 51 -74.5613 52 -74.5613 53 -74.4897 54 -74.4897 55 -74.4897 56 -74.4897 57 -74.6994 58 -74.6994 59 -74.6994 60 -74.6994 61 -74.1527 62 -74.1527 63 -74.1527 64 -74.1527 65 -75.1914 66 -75.1914 67 -74.8718 68 -74.8718 69 -75.0854 70 -75.0854 71 -75.0854 72 -75.0854 73 -74.8245 74 -74.8245 75 -74.8245 76 -74.8245 77 -75.3318 78 -75.3318 79 -75.3318 80 -75.3318 81 -75.1047 82 -75.1047 83 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2927804 Edisp (eV): -12.39560 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.45499 1134.45499 1134.45499 Ewald -5200.75059 -8245.86132 -7169.09463 -0.00000 0.00000 387.18801 Hartree 6009.87647 3954.98305 4402.84347 -0.00000 -0.00003 271.77463 E(xc) -2508.59693 -2513.36737 -2509.72051 0.00008 0.00000 1.13435 Local -9067.19008 -4186.70680 -5497.40287 0.00065 0.00002 -642.54492 n-local -685.46366 -694.48641 -685.20349 0.00428 -0.00167 -2.29016 augment 157.04968 170.78519 156.03821 -0.00042 -0.00004 -0.34977 Kinetic 10174.35948 10395.05676 10181.76958 0.06627 -0.00046 -15.49655 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97102 -14.99964 -13.62519 -0.00000 0.00000 0.44686 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0.002205 24.64897 5.57517 2.40259 -0.004624 0.001351 0.002205 14.19397 5.57517 6.74567 0.004624 0.001351 -0.002205 3.11258 1.93840 5.87623 -0.006253 -0.008833 -0.003026 15.85156 1.93840 3.47137 0.006253 -0.008833 0.003026 25.79096 6.08949 3.37171 0.006253 0.008833 0.003026 13.05199 6.08949 5.77656 -0.006253 0.008833 -0.003026 21.30596 5.80083 1.07312 -0.002602 0.000013 0.002430 17.53699 5.80083 8.07515 0.002602 0.000013 -0.002430 7.59759 2.22706 8.17481 0.002602 -0.000013 -0.002430 11.36655 2.22706 1.17279 -0.002602 -0.000013 0.002430 20.58718 6.28323 2.36166 0.004534 0.001179 -0.006240 18.25576 6.28323 6.78661 -0.004534 0.001179 0.006240 8.31636 1.74465 6.88628 -0.004534 -0.001179 0.006240 10.64778 1.74465 2.46132 0.004534 -0.001179 -0.006240 20.49811 2.18793 5.49402 -0.006611 0.005017 -0.016813 18.34484 2.18793 3.65425 0.006611 0.005017 0.016813 8.40544 5.83995 3.75392 0.006611 -0.005017 0.016813 10.55870 5.83995 5.59368 -0.006611 -0.005017 -0.016813 20.19467 1.70219 6.96296 0.013641 0.009206 -0.003623 18.64828 1.70219 2.18530 -0.013641 0.009206 0.003623 8.70887 6.32569 2.28497 -0.013641 -0.009206 0.003623 10.25526 6.32569 7.06263 0.013641 -0.009206 -0.003623 3.70032 2.01998 3.09916 -0.003291 0.007186 0.006664 15.26382 2.01998 6.24844 0.003291 0.007186 -0.006664 25.20322 6.00791 6.14878 0.003291 -0.007186 -0.006664 13.63972 6.00791 2.99949 -0.003291 -0.007186 0.006664 22.64827 3.20759 2.51008 0.007248 0.000502 0.002583 16.19468 3.20759 6.63819 -0.007248 0.000502 -0.002583 6.25527 4.82030 6.73785 -0.007248 -0.000502 -0.002583 12.70887 4.82030 2.60974 0.007248 -0.000502 0.002583 13.22453 0.00000 7.61357 -0.011587 0.000000 -0.001762 5.73961 0.00000 1.73402 0.011587 0.000000 0.001762 12.25641 0.00000 8.89391 0.002435 0.000000 0.013144 6.70773 0.00000 0.45369 -0.002435 0.000000 -0.013144 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4016032311 eV energy without entropy= -689.4016032311 energy(sigma->0) = -689.40160323 d Force = 0.7266003E-03[ 0.911E-04, 0.136E-02] d Energy = 0.7403573E-03-0.138E-04 d Force = 0.1284108E+01[ 0.128E+01, 0.128E+01] d Ewald = 0.1501343E+01-0.217E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4149362E-05 (-0.2924263E-02) number of electron 559.9999994 magnetization augmentation part 35.1041805 magnetization free energy = -0.677006000578E+03 energy without entropy= -0.677006000578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5219995E-04 (-0.6477215E-04) number of electron 559.9999994 magnetization augmentation part 35.1048889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 0.9539 free energy = -0.677006052778E+03 energy without entropy= -0.677006052778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.5342299E-05 (-0.1152568E-05) number of electron 559.9999994 magnetization augmentation part 35.1048889 magnetization free energy = -0.677006047436E+03 energy without entropy= -0.677006047436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4747 2 -35.4747 3 -35.1026 4 -35.1026 5 -35.0210 6 -35.0210 7 -35.0210 8 -35.0210 9 -39.1214 10 -39.1545 11 -39.0432 12 -39.0432 13 -39.0230 14 -39.0230 15 -39.0230 16 -39.0230 17 -95.1307 18 -95.1307 19 -95.1307 20 -95.1307 21 -94.8318 22 -94.8318 23 -94.8318 24 -94.8318 25 -93.8510 26 -93.8510 27 -93.3197 28 -93.3197 29 -93.2210 30 -93.2210 31 -93.2210 32 -93.2210 33 -74.3949 34 -74.3949 35 -74.3949 36 -74.3949 37 -74.6256 38 -74.6256 39 -74.6256 40 -74.6256 41 -74.6086 42 -74.6086 43 -74.6086 44 -74.6086 45 -74.8082 46 -74.8082 47 -74.8082 48 -74.8082 49 -74.5616 50 -74.5616 51 -74.5616 52 -74.5616 53 -74.4885 54 -74.4885 55 -74.4885 56 -74.4885 57 -74.6998 58 -74.6998 59 -74.6998 60 -74.6998 61 -74.1543 62 -74.1543 63 -74.1543 64 -74.1543 65 -75.1911 66 -75.1911 67 -74.8716 68 -74.8716 69 -75.0854 70 -75.0854 71 -75.0854 72 -75.0854 73 -74.8251 74 -74.8251 75 -74.8251 76 -74.8251 77 -75.3314 78 -75.3314 79 -75.3314 80 -75.3314 81 -75.1044 82 -75.1044 83 -75.1044 84 -75.1044 85 -75.0484 86 -75.0484 87 -38.7138 88 -38.7138 89 -39.1083 90 -39.1083 91 -38.0212 92 -38.0212 93 -38.9571 94 -38.9571 95 -38.2405 96 -38.2405 97 -38.2405 98 -38.2405 99 -38.5587 100 -38.5587 101 -38.5587 102 -38.5587 103 -38.2238 104 -38.2238 105 -38.2238 106 -38.2238 107 -38.4700 108 -38.4700 109 -38.4700 110 -38.4700 111 -39.0846 112 -39.0846 113 -39.0846 114 -39.0846 115 -38.8007 116 -38.8007 117 -38.8007 118 -38.8007 119 -38.6017 120 -38.6017 121 -38.6017 122 -38.6017 123 -38.4410 124 -38.4409 125 -38.4410 126 -38.4409 127 -38.5587 128 -38.5587 129 -38.7250 130 -38.7250 E-fermi : -0.2239 XC(G=0): -8.5515 alpha+bet : -7.7404 Fermi energy: -0.2238911824 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1925 2.00000 2 -28.1925 2.00000 3 -27.8382 2.00000 4 -27.8381 2.00000 5 -27.7519 2.00000 6 -27.7519 2.00000 7 -27.7458 2.00000 8 -27.7457 2.00000 9 -23.5562 2.00000 10 -23.5474 2.00000 11 -23.4906 2.00000 12 -23.4877 2.00000 13 -23.2350 2.00000 14 -23.2293 2.00000 15 -23.1747 2.00000 16 -23.1702 2.00000 17 -20.1007 2.00000 18 -20.0717 2.00000 19 -20.0461 2.00000 20 -20.0168 2.00000 21 -19.9227 2.00000 22 -19.9005 2.00000 23 -19.8841 2.00000 24 -19.8818 2.00000 25 -19.8418 2.00000 26 -19.8203 2.00000 27 -19.7858 2.00000 28 -19.7842 2.00000 29 -19.7050 2.00000 30 -19.7017 2.00000 31 -19.6705 2.00000 32 -19.6623 2.00000 33 -19.6560 2.00000 34 -19.6464 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3.20717 6.63805 -0.004707 0.001323 -0.000991 6.25541 4.82044 6.73779 -0.004707 -0.001323 -0.000991 12.70878 4.82044 2.60981 0.004707 -0.001323 0.000991 13.22492 0.00000 7.61329 -0.002907 0.000000 -0.004315 5.73928 0.00000 1.73430 0.002907 0.000000 0.004315 12.25696 0.00000 8.89365 0.002443 0.000000 0.007806 6.70723 0.00000 0.45394 -0.002443 0.000000 -0.007806 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4019799857 eV energy without entropy= -689.4019799857 energy(sigma->0) = -689.40197999 d Force = 0.3765846E-03[ 0.338E-03, 0.415E-03] d Energy = 0.3767546E-03-0.170E-06 d Force = 0.8455463E+00[ 0.846E+00, 0.845E+00] d Ewald = 0.1002571E+01-0.157E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000377 1 .order -0.000384 -0.000421 -0.000346 (g-gl).g = 0.202E-02 g.g = 0.237E-02 gl.gl = 0.578E-02 g(Force) = 0.233E-02 g(Stress)= 0.427E-04 ortho = 0.265E-03 gamma = 0.34880 trial = 0.17099 opt step = 0.68397 (harmonic = 0.95479) maximal distance =0.00325552 next E = -689.402780 (d E = -0.00118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7572626E-03 (-0.2612963E-01) number of electron 559.9999993 magnetization augmentation part 35.1017660 magnetization free energy = -0.677005295516E+03 energy without entropy= -0.677005295516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4452921E-03 (-0.5577468E-03) number of electron 559.9999993 magnetization augmentation part 35.1039038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 0.9612 free energy = -0.677005740808E+03 energy without entropy= -0.677005740808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4675452E-04 (-0.1182405E-04) number of electron 559.9999993 magnetization augmentation part 35.1036733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 1.0856 1.9227 free energy = -0.677005694053E+03 energy without entropy= -0.677005694053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1041549E-04 (-0.8928871E-05) number of electron 559.9999993 magnetization augmentation part 35.1031633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.3171 0.9943 0.9943 free energy = -0.677005683638E+03 energy without entropy= -0.677005683638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1594744E-05 (-0.1418084E-05) number of electron 559.9999993 magnetization augmentation part 35.1031633 magnetization free energy = -0.677005685232E+03 energy without entropy= -0.677005685232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4747 2 -35.4747 3 -35.1035 4 -35.1035 5 -35.0204 6 -35.0204 7 -35.0204 8 -35.0204 9 -39.1194 10 -39.1547 11 -39.0429 12 -39.0429 13 -39.0208 14 -39.0208 15 -39.0208 16 -39.0208 17 -95.1332 18 -95.1332 19 -95.1332 20 -95.1332 21 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-------------------------------------------------------------------------------------- Alpha Z 1134.52593 1134.52593 1134.52593 Ewald -5200.36792 -8246.30229 -7173.04746 0.00000 0.00000 388.09572 Hartree 6008.82092 3954.06343 4401.25019 -0.00000 -0.00003 272.04328 E(xc) -2508.55997 -2513.32628 -2509.68513 0.00008 0.00000 1.13557 Local -9066.26409 -4185.30638 -5492.14736 0.00066 0.00002 -643.36765 n-local -685.38887 -694.46973 -685.31853 0.00426 -0.00165 -2.30100 augment 157.02611 170.76186 156.02759 -0.00042 -0.00004 -0.36535 Kinetic 10173.94980 10394.81906 10181.75825 0.06639 -0.00050 -15.72220 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97191 -14.99973 -13.62749 -0.00000 0.00000 0.44611 ------------------------------------------------------------------------------------- Total -0.23000 -0.23415 -0.26401 0.00000 0.00000 -0.03551 in kB -0.24212 -0.24648 -0.27792 0.00000 0.00000 -0.03738 external pressure = -0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are 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2.01917 6.24740 0.002508 -0.009768 -0.005003 25.20400 6.00759 6.14746 0.002508 0.009768 -0.005003 13.63968 6.00759 3.00022 -0.002508 0.009768 0.005003 22.64820 3.20591 2.51005 -0.002925 0.003746 -0.003176 16.19548 3.20591 6.63763 0.002925 0.003746 0.003176 6.25582 4.82085 6.73758 0.002925 -0.003746 0.003176 12.70854 4.82085 2.60999 -0.002925 -0.003746 -0.003176 13.22608 0.00000 7.61242 0.024790 -0.000000 -0.012847 5.73829 0.00000 1.73515 -0.024790 -0.000000 0.012847 12.25863 0.00000 8.89289 0.002877 -0.000000 -0.011058 6.70573 0.00000 0.45468 -0.002877 -0.000000 0.011058 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4026188128 eV energy without entropy= -689.4026188128 energy(sigma->0) = -689.40261881 d Force = 0.6265657E-03[ 0.240E-03, 0.101E-02] d Energy = 0.6388271E-03-0.123E-04 d Force = 0.2537326E+01[ 0.254E+01, 0.254E+01] d Ewald = 0.3008465E+01-0.471E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6037367E-03 (-0.5735854E-02) number of electron 559.9999993 magnetization augmentation part 35.1009835 magnetization free energy = -0.677005079901E+03 energy without entropy= -0.677005079901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9047388E-04 (-0.1273556E-03) number of electron 559.9999993 magnetization augmentation part 35.1032637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 1.1094 free energy = -0.677005170375E+03 energy without entropy= -0.677005170375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1080223E-04 (-0.3146442E-05) number of electron 559.9999993 magnetization augmentation part 35.1040119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 1.0812 1.7551 free energy = -0.677005159573E+03 energy without entropy= -0.677005159573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1208893E-05 (-0.1158439E-05) number of electron 559.9999993 magnetization augmentation part 35.1040119 magnetization free energy = -0.677005158364E+03 energy without entropy= -0.677005158364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4742 2 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0.006452 2.94010 0.00000 8.85922 0.000220 -0.000000 0.002960 16.02396 0.00000 0.48810 -0.000220 -0.000000 -0.002960 22.98829 4.94157 7.79845 0.003236 0.002494 0.003926 15.85490 4.94157 1.34876 -0.003236 0.002494 -0.003926 5.91534 3.08470 1.44882 -0.003236 -0.002494 -0.003926 13.04873 3.08470 7.89850 0.003236 -0.002494 0.003926 9.48203 0.00000 4.67366 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51225 4.01314 4.72368 -0.000000 -0.000000 0.000000 14.45181 4.01314 4.62363 -0.000000 -0.000000 0.000000 19.68491 4.01838 2.15595 0.016923 -0.001718 -0.024194 19.15828 4.01838 6.99126 -0.016923 -0.001718 0.024194 9.21872 4.00789 7.09131 -0.016923 0.001718 0.024194 9.74535 4.00789 2.25601 0.016923 0.001718 -0.024194 21.31854 5.28167 4.72519 -0.005166 0.001741 0.010953 17.52464 5.28167 4.42202 0.005166 0.001741 -0.010953 7.58508 2.74460 4.52208 0.005166 -0.001741 -0.010953 11.37898 2.74460 4.82524 -0.005166 -0.001741 0.010953 17.03424 2.74863 9.25096 0.011242 0.016229 0.003128 21.80895 2.74863 -0.10375 -0.011242 0.016229 -0.003128 11.86939 5.27764 -0.00370 -0.011242 -0.016229 -0.003128 7.09468 5.27764 9.35101 0.011242 -0.016229 0.003128 3.90070 0.00000 2.55539 -0.008658 -0.000000 0.007093 15.06337 0.00000 6.79193 0.008658 -0.000000 -0.007093 2.25690 0.00000 5.77739 -0.003197 -0.000000 0.004181 16.70717 0.00000 3.56993 0.003197 -0.000000 -0.004181 23.40261 6.23427 1.04666 0.007887 0.001154 0.000203 15.44057 6.23427 8.10055 -0.007887 0.001154 -0.000203 5.50101 1.79200 8.20060 -0.007887 -0.001154 -0.000203 13.46305 1.79200 1.14671 0.007887 -0.001154 0.000203 20.42642 3.86385 8.57822 -0.004461 -0.010382 0.007645 18.41676 3.86385 0.56899 0.004461 -0.010382 -0.007645 8.47720 4.16243 0.66905 0.004461 0.010382 -0.007645 10.48686 4.16243 8.67827 -0.004461 0.010382 0.007645 20.90892 4.16844 3.83961 0.002781 0.008284 -0.005559 17.93426 4.16844 5.30760 -0.002781 0.008284 0.005559 7.99471 3.85784 5.40766 -0.002781 -0.008284 0.005559 10.96936 3.85784 3.93966 0.002781 -0.008284 -0.005559 20.73965 5.10010 6.07135 -0.002644 0.016990 -0.013819 18.10353 5.10010 3.07587 0.002644 0.016990 0.013819 8.16397 2.92617 3.17592 0.002644 -0.016990 0.013819 10.80010 2.92617 6.17140 -0.002644 -0.016990 -0.013819 20.87258 6.59268 4.13155 0.005428 -0.014672 0.008309 17.97061 6.59268 5.01567 -0.005428 -0.014672 -0.008309 8.03105 1.43359 5.11572 -0.005428 0.014672 -0.008309 10.93302 1.43359 4.23160 0.005428 0.014672 0.008309 20.37555 1.44910 8.86852 0.016260 0.002772 -0.006659 18.46763 1.44910 0.27869 -0.016260 0.002772 0.006659 8.52807 6.57717 0.37874 -0.016260 -0.002772 0.006659 10.43599 6.57717 8.96858 0.016260 -0.002772 -0.006659 21.27614 2.94571 1.27726 0.000088 0.012488 -0.005549 17.56704 2.94571 7.86995 -0.000088 0.012488 0.005549 7.62748 5.08056 7.97001 -0.000088 -0.012488 0.005549 11.33658 5.08056 1.37731 0.000088 -0.012488 -0.005549 22.80615 5.35478 4.82695 -0.013376 -0.006265 -0.015364 16.03704 5.35478 4.32026 0.013376 -0.006265 0.015364 6.09748 2.67149 4.42031 0.013376 0.006265 0.015364 12.86659 2.67149 4.92700 -0.013376 0.006265 -0.015364 3.40054 2.69621 0.11070 -0.004867 -0.013418 0.005302 15.56353 2.69621 9.23661 0.004867 -0.013418 -0.005302 25.50309 5.33007 9.13656 0.004867 0.013418 -0.005302 13.34010 5.33007 0.01065 -0.004867 0.013418 0.005302 0.72403 0.00000 1.94971 0.000023 -0.000000 -0.007900 18.24004 0.00000 7.39761 -0.000023 -0.000000 0.007900 10.00107 0.00000 6.63803 -0.015774 -0.000000 0.001129 8.96300 0.00000 2.70928 0.015774 -0.000000 -0.001129 3.63586 2.74887 6.11149 0.009178 -0.002662 -0.001935 15.32820 2.74887 3.23583 -0.009178 -0.002662 0.001935 25.26776 5.27740 3.13577 -0.009178 0.002662 0.001935 13.57542 5.27740 6.01144 0.009178 0.002662 -0.001935 20.41288 5.83696 1.49464 -0.004124 0.006019 -0.008211 18.43031 5.83696 7.65257 0.004124 0.006019 0.008211 8.49075 2.18932 7.75262 0.004124 -0.006019 0.008211 10.47332 2.18932 1.59469 -0.004124 -0.006019 -0.008211 19.83273 2.21632 6.20342 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-0.010641 20.19913 1.70207 6.96049 0.017510 0.005234 -0.003816 18.64405 1.70207 2.18672 -0.017510 0.005234 0.003816 8.70449 6.32420 2.28678 -0.017510 -0.005234 0.003816 10.25958 6.32420 7.06054 0.017510 -0.005234 -0.003816 3.69983 2.01879 3.10045 -0.002537 -0.009041 0.005060 15.26424 2.01879 6.24687 0.002537 -0.009041 -0.005060 25.20380 6.00748 6.14681 0.002537 0.009041 -0.005060 13.63939 6.00748 3.00040 -0.002537 0.009041 0.005060 22.64774 3.20538 2.50989 -0.002842 0.004458 -0.002685 16.19545 3.20538 6.63732 0.002842 0.004458 0.002685 6.25589 4.82089 6.73737 0.002842 -0.004458 0.002685 12.70818 4.82089 2.60995 -0.002842 -0.004458 -0.002685 13.22654 0.00000 7.61175 0.015225 -0.000000 -0.010703 5.73753 0.00000 1.73556 -0.015225 -0.000000 0.010703 12.25909 0.00000 8.89225 0.001274 -0.000000 -0.006130 6.70498 0.00000 0.45507 -0.001274 -0.000000 0.006130 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4031947935 eV energy without entropy= -689.4031947935 energy(sigma->0) = -689.40319479 d Force = 0.5567175E-03[ 0.461E-03, 0.652E-03] d Energy = 0.5759807E-03-0.193E-04 d Force = 0.4314822E+00[ 0.432E+00, 0.431E+00] d Ewald = 0.1010250E+01-0.579E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000576 1 .order -0.000576 -0.000671 -0.000482 (g-gl).g = 0.234E-02 g.g = 0.271E-02 gl.gl = 0.237E-02 g(Force) = 0.265E-02 g(Stress)= 0.668E-04 ortho = 0.489E-03 gamma = 0.98703 trial = 0.20976 opt step = 0.74417 (harmonic = 0.74417) maximal distance =0.00415258 next E = -689.403809 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2663006E-02 (-0.3719377E-01) number of electron 559.9999991 magnetization augmentation part 35.0976135 magnetization free energy = -0.677002496567E+03 energy without entropy= -0.677002496567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5726364E-03 (-0.8186973E-03) number of electron 559.9999991 magnetization augmentation part 35.1034175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 1.1092 free energy = -0.677003069203E+03 energy without entropy= -0.677003069203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7186896E-04 (-0.2162192E-04) number of electron 559.9999991 magnetization augmentation part 35.1052512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 1.1025 1.7055 free energy = -0.677002997334E+03 energy without entropy= -0.677002997334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1080163E-04 (-0.8303718E-05) number of electron 559.9999991 magnetization augmentation part 35.1043521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 2.1662 1.0414 1.0414 free energy = -0.677002986533E+03 energy without entropy= -0.677002986533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2825989E-05 (-0.1021626E-05) number of electron 559.9999991 magnetization augmentation part 35.1043521 magnetization free energy = -0.677002989359E+03 energy without entropy= -0.677002989359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4726 2 -35.4726 3 -35.1000 4 -35.1000 5 -35.0201 6 -35.0201 7 -35.0201 8 -35.0201 9 -39.1124 10 -39.1533 11 -39.0358 12 -39.0358 13 -39.0201 14 -39.0201 15 -39.0201 16 -39.0201 17 -95.1298 18 -95.1298 19 -95.1298 20 -95.1298 21 -94.8307 22 -94.8307 23 -94.8307 24 -94.8307 25 -93.8525 26 -93.8525 27 -93.3162 28 -93.3162 29 -93.2186 30 -93.2186 31 -93.2186 32 -93.2186 33 -74.3938 34 -74.3938 35 -74.3938 36 -74.3938 37 -74.6176 38 -74.6176 39 -74.6176 40 -74.6176 41 -74.6149 42 -74.6149 43 -74.6149 44 -74.6149 45 -74.8056 46 -74.8056 47 -74.8056 48 -74.8056 49 -74.5626 50 -74.5626 51 -74.5626 52 -74.5626 53 -74.4838 54 -74.4838 55 -74.4838 56 -74.4838 57 -74.6970 58 -74.6970 59 -74.6970 60 -74.6970 61 -74.1535 62 -74.1535 63 -74.1535 64 -74.1535 65 -75.1903 66 -75.1903 67 -74.8669 68 -74.8669 69 -75.0814 70 -75.0814 71 -75.0814 72 -75.0814 73 -74.8278 74 -74.8278 75 -74.8278 76 -74.8278 77 -75.3272 78 -75.3272 79 -75.3272 80 -75.3272 81 -75.0991 82 -75.0991 83 -75.0991 84 -75.0991 85 -75.0499 86 -75.0499 87 -38.7119 88 -38.7119 89 -39.1019 90 -39.1019 91 -38.0114 92 -38.0114 93 -38.9592 94 -38.9592 95 -38.2424 96 -38.2424 97 -38.2424 98 -38.2424 99 -38.5463 100 -38.5463 101 -38.5463 102 -38.5463 103 -38.2250 104 -38.2250 105 -38.2250 106 -38.2250 107 -38.4717 108 -38.4717 109 -38.4717 110 -38.4717 111 -39.0842 112 -39.0842 113 -39.0842 114 -39.0842 115 -38.7973 116 -38.7973 117 -38.7973 118 -38.7973 119 -38.5996 120 -38.5996 121 -38.5996 122 -38.5996 123 -38.4379 124 -38.4379 125 -38.4379 126 -38.4379 127 -38.5565 128 -38.5565 129 -38.7259 130 -38.7259 E-fermi : -0.2214 XC(G=0): -8.5531 alpha+bet : -7.7428 Fermi energy: -0.2213793880 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1903 2.00000 2 -28.1903 2.00000 3 -27.8356 2.00000 4 -27.8355 2.00000 5 -27.7509 2.00000 6 -27.7509 2.00000 7 -27.7448 2.00000 8 -27.7447 2.00000 9 -23.5510 2.00000 10 -23.5421 2.00000 11 -23.4854 2.00000 12 -23.4825 2.00000 13 -23.2340 2.00000 14 -23.2283 2.00000 15 -23.1736 2.00000 16 -23.1691 2.00000 17 -20.0962 2.00000 18 -20.0668 2.00000 19 -20.0412 2.00000 20 -20.0114 2.00000 21 -19.9203 2.00000 22 -19.8986 2.00000 23 -19.8810 2.00000 24 -19.8784 2.00000 25 -19.8413 2.00000 26 -19.8196 2.00000 27 -19.7826 2.00000 28 -19.7810 2.00000 29 -19.7004 2.00000 30 -19.6969 2.00000 31 -19.6719 2.00000 32 -19.6630 2.00000 33 -19.6571 2.00000 34 -19.6425 2.00000 35 -19.6328 2.00000 36 -19.6266 2.00000 37 -19.4065 2.00000 38 -19.3680 2.00000 39 -19.3671 2.00000 40 -19.3568 2.00000 41 -19.3139 2.00000 42 -19.3119 2.00000 43 -19.2940 2.00000 44 -19.2921 2.00000 45 -19.2745 2.00000 46 -19.2696 2.00000 47 -19.2204 2.00000 48 -19.2116 2.00000 49 -19.1888 2.00000 50 -19.1483 2.00000 51 -19.0836 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42883 0.00000 3.87444 0.001709 -0.000000 -0.007111 5.53448 0.00000 5.47223 -0.001709 -0.000000 0.007111 2.93987 0.00000 8.85989 0.000463 -0.000000 0.001754 16.02344 0.00000 0.48678 -0.000463 -0.000000 -0.001754 22.98810 4.94089 7.79734 0.003700 0.001702 0.004840 15.85382 4.94089 1.34867 -0.003700 0.001702 -0.004840 5.91452 3.08415 1.44901 -0.003700 -0.001702 -0.004840 13.04879 3.08415 7.89767 0.003700 -0.001702 0.004840 9.48166 0.00000 4.67334 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.51200 4.01252 4.72350 0.000000 -0.000000 0.000000 14.45131 4.01252 4.62317 0.000000 -0.000000 0.000000 19.68473 4.01819 2.15410 0.016165 -0.010487 -0.012010 19.15719 4.01819 6.99190 -0.016165 -0.010487 0.012010 9.21789 4.00684 7.09224 -0.016165 0.010487 0.012010 9.74542 4.00684 2.25444 0.016165 0.010487 -0.012010 21.31757 5.28087 4.72516 0.004129 -0.015882 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0.005961 6.70305 0.00000 0.45604 0.002479 -0.000000 -0.005961 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4038322705 eV energy without entropy= -689.4038322705 energy(sigma->0) = -689.40383227 d Force = 0.5792907E-03[-0.169E-04, 0.118E-02] d Energy = 0.6374770E-03-0.582E-04 d Force = 0.1099594E+01[ 0.110E+01, 0.110E+01] d Ewald = 0.2574570E+01-0.147E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9633793E-03 (-0.5252211E-02) number of electron 559.9999990 magnetization augmentation part 35.1017459 magnetization free energy = -0.677002023153E+03 energy without entropy= -0.677002023153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6982824E-04 (-0.1141635E-03) number of electron 559.9999990 magnetization augmentation part 35.1043274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 free energy = -0.677002092981E+03 energy without entropy= -0.677002092981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.1034873E-04 (-0.3531716E-05) number of electron 559.9999990 magnetization augmentation part 35.1052670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 1.0995 1.7041 free energy = -0.677002082633E+03 energy without entropy= -0.677002082633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.7366980E-06 (-0.1018608E-05) number of electron 559.9999990 magnetization augmentation part 35.1052670 magnetization free energy = -0.677002081896E+03 energy without entropy= -0.677002081896E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4717 2 -35.4717 3 -35.0990 4 -35.0990 5 -35.0197 6 -35.0197 7 -35.0197 8 -35.0197 9 -39.1107 10 -39.1530 11 -39.0335 12 -39.0335 13 -39.0192 14 -39.0192 15 -39.0192 16 -39.0192 17 -95.1280 18 -95.1280 19 -95.1280 20 -95.1280 21 -94.8306 22 -94.8306 23 -94.8306 24 -94.8306 25 -93.8531 26 -93.8531 27 -93.3145 28 -93.3145 29 -93.2189 30 -93.2189 31 -93.2189 32 -93.2189 33 -74.3929 34 -74.3929 35 -74.3929 36 -74.3929 37 -74.6176 38 -74.6176 39 -74.6176 40 -74.6176 41 -74.6112 42 -74.6112 43 -74.6112 44 -74.6112 45 -74.8045 46 -74.8045 47 -74.8045 48 -74.8045 49 -74.5618 50 -74.5618 51 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6.57538 0.37921 -0.007125 -0.000713 0.003314 10.43584 6.57538 8.96704 0.007125 -0.000713 -0.003314 21.27458 2.94657 1.27530 0.001654 -0.000802 0.007968 17.56622 2.94657 7.86985 -0.001654 -0.000802 -0.007968 7.62715 5.07788 7.97040 -0.001654 0.000802 -0.007968 11.33551 5.07788 1.37586 0.001654 0.000802 0.007968 22.80432 5.35297 4.82458 0.000134 0.002488 -0.000529 16.03648 5.35297 4.32057 -0.000134 0.002488 0.000529 6.09741 2.67149 4.42113 -0.000134 -0.002488 0.000529 12.86525 2.67149 4.92513 0.000134 -0.002488 -0.000529 3.40070 2.69525 0.11126 -0.019099 -0.003535 0.001160 15.56196 2.69525 9.23500 0.019099 -0.003535 -0.001160 25.50103 5.32920 9.13444 0.019099 0.003535 -0.001160 13.33977 5.32920 0.01071 -0.019099 0.003535 0.001160 0.72402 0.00000 1.94828 -0.007537 0.000000 0.024755 18.23864 0.00000 7.39798 0.007537 0.000000 -0.024755 10.00068 0.00000 6.63793 0.032071 0.000000 -0.011735 8.96198 0.00000 2.70833 -0.032071 0.000000 0.011735 3.63699 2.74866 6.11196 -0.011957 -0.016540 -0.014640 15.32566 2.74866 3.23429 0.011957 -0.016540 0.014640 25.26474 5.27579 3.13374 0.011957 0.016540 0.014640 13.57607 5.27579 6.01141 -0.011957 0.016540 -0.014640 20.41185 5.83527 1.49271 0.000166 0.020340 0.003842 18.42896 5.83527 7.65244 -0.000166 0.020340 -0.003842 8.48988 2.18918 7.75299 -0.000166 -0.020340 -0.003842 10.47277 2.18918 1.59326 0.000166 -0.020340 0.003842 19.83237 2.21548 6.20140 -0.014221 0.001196 0.003131 19.00843 2.21548 2.94375 0.014221 0.001196 -0.003131 9.06936 5.80897 3.04431 0.014221 -0.001196 -0.003131 9.89330 5.80897 6.30195 -0.014221 -0.001196 0.003131 3.60921 2.99928 3.18496 -0.000815 -0.002225 0.006338 15.35344 2.99928 6.16130 0.000815 -0.002225 -0.006338 25.29252 5.02517 6.06075 0.000815 0.002225 -0.006338 13.54829 5.02517 3.08440 -0.000815 0.002225 0.006338 12.28100 0.00000 7.90919 0.014745 0.000000 -0.012326 6.68165 0.00000 1.43706 -0.014745 0.000000 0.012326 1.68783 0.00000 2.14325 0.004690 0.000000 -0.015668 17.27483 0.00000 7.20301 -0.004690 0.000000 0.015668 0.27491 0.00000 2.81022 0.000845 0.000000 -0.010169 18.68775 0.00000 6.53603 -0.000845 0.000000 0.010169 10.91822 0.00000 7.03608 -0.014665 0.000000 -0.007978 8.04443 0.00000 2.31017 0.014665 0.000000 0.007978 9.40577 0.00000 7.40563 -0.005132 0.000000 0.016296 9.55689 0.00000 1.94063 0.005132 0.000000 -0.016296 4.25723 2.45138 6.84551 0.012187 -0.008437 0.010990 14.70542 2.45138 2.50074 -0.012187 -0.008437 -0.010990 24.64450 5.57307 2.40019 -0.012187 0.008437 -0.010990 14.19631 5.57307 6.74496 0.012187 0.008437 0.010990 3.11163 1.93943 5.87814 0.012494 0.009503 0.006338 15.85103 1.93943 3.46811 -0.012494 0.009503 -0.006338 25.79010 6.08502 3.36756 -0.012494 -0.009503 -0.006338 13.05070 6.08502 5.77759 0.012494 -0.009503 0.006338 21.30589 5.79852 1.07078 0.001595 -0.005848 -0.008673 17.53492 5.79852 8.07437 -0.001595 -0.005848 0.008673 7.59584 2.22594 8.17492 -0.001595 0.005848 0.008673 11.36681 2.22594 1.17133 0.001595 0.005848 -0.008673 20.58698 6.28137 2.35747 -0.004585 -0.000257 -0.003112 18.25382 6.28137 6.78768 0.004585 -0.000257 0.003112 8.31475 1.74308 6.88823 0.004585 0.000257 0.003112 10.64791 1.74308 2.45803 -0.004585 0.000257 -0.003112 20.49335 2.19041 5.48552 0.001717 0.001622 -0.012062 18.34745 2.19041 3.65963 -0.001717 0.001622 0.012062 8.40838 5.83404 3.76018 -0.001717 -0.001622 0.012062 10.55428 5.83404 5.58607 0.001717 -0.001622 -0.012062 20.20203 1.70204 6.95762 0.015396 0.007189 -0.013858 18.63878 1.70204 2.18753 -0.015396 0.007189 0.013858 8.69970 6.32241 2.28808 -0.015396 -0.007189 0.013858 10.26295 6.32241 7.05817 0.015396 -0.007189 -0.013858 3.69905 2.01737 3.10146 -0.002840 -0.005139 0.005798 15.26360 2.01737 6.24479 0.002840 -0.005139 -0.005798 25.20268 6.00708 6.14424 0.002840 0.005139 -0.005798 13.63813 6.00708 3.00091 -0.002840 0.005139 0.005798 22.64575 3.20352 2.50909 -0.000373 0.006341 0.000646 16.19505 3.20352 6.63606 0.000373 0.006341 -0.000646 6.25598 4.82093 6.73661 0.000373 -0.006341 -0.000646 12.70668 4.82093 2.60965 -0.000373 -0.006341 0.000646 13.22784 0.00000 7.60923 -0.012475 0.000000 -0.004798 5.73482 0.00000 1.73703 0.012475 0.000000 0.004798 12.26043 0.00000 8.88995 -0.003275 0.000000 0.003056 6.70223 0.00000 0.45630 0.003275 0.000000 -0.003056 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4042106888 eV energy without entropy= -689.4042106888 energy(sigma->0) = -689.40421069 d Force = 0.3537998E-03[ 0.296E-03, 0.411E-03] d Energy = 0.3784183E-03-0.246E-04 d Force = 0.2634060E+00[ 0.264E+00, 0.263E+00] d Ewald = 0.9580575E+00-0.695E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000378 1 .order -0.000380 -0.000443 -0.000317 (g-gl).g = 0.376E-02 g.g = 0.289E-02 gl.gl = 0.271E-02 g(Force) = 0.281E-02 g(Stress)= 0.782E-04 ortho = 0.671E-04 gamma = 1.38594 trial = 0.14849 opt step = 0.52290 (harmonic = 0.52290) maximal distance =0.00443700 next E = -689.404612 (d E = -0.00078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3193748E-02 (-0.3335227E-01) number of electron 559.9999989 magnetization augmentation part 35.0982866 magnetization free energy = -0.676998888885E+03 energy without entropy= -0.676998888885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4267873E-03 (-0.7215373E-03) number of electron 559.9999989 magnetization augmentation part 35.1052129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 1.0902 free energy = -0.676999315672E+03 energy without entropy= -0.676999315672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.6824784E-04 (-0.2412889E-04) number of electron 559.9999989 magnetization augmentation part 35.1076645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 1.1198 1.6588 free energy = -0.676999247425E+03 energy without entropy= -0.676999247425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9538766E-05 (-0.7208295E-05) number of electron 559.9999989 magnetization augmentation part 35.1076645 magnetization free energy = -0.676999237886E+03 energy without entropy= -0.676999237886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4701 2 -35.4701 3 -35.0972 4 -35.0972 5 -35.0192 6 -35.0192 7 -35.0192 8 -35.0192 9 -39.1065 10 -39.1514 11 -39.0283 12 -39.0283 13 -39.0164 14 -39.0164 15 -39.0164 16 -39.0164 17 -95.1235 18 -95.1235 19 -95.1235 20 -95.1235 21 -94.8303 22 -94.8303 23 -94.8303 24 -94.8303 25 -93.8550 26 -93.8550 27 -93.3108 28 -93.3108 29 -93.2198 30 -93.2198 31 -93.2198 32 -93.2198 33 -74.3909 34 -74.3909 35 -74.3909 36 -74.3909 37 -74.6174 38 -74.6174 39 -74.6174 40 -74.6174 41 -74.6020 42 -74.6020 43 -74.6020 44 -74.6020 45 -74.8019 46 -74.8019 47 -74.8019 48 -74.8019 49 -74.5596 50 -74.5596 51 -74.5596 52 -74.5596 53 -74.4854 54 -74.4854 55 -74.4854 56 -74.4854 57 -74.6920 58 -74.6920 59 -74.6920 60 -74.6920 61 -74.1573 62 -74.1573 63 -74.1573 64 -74.1573 65 -75.1884 66 -75.1884 67 -74.8604 68 -74.8604 69 -75.0764 70 -75.0764 71 -75.0764 72 -75.0764 73 -74.8290 74 -74.8291 75 -74.8290 76 -74.8291 77 -75.3215 78 -75.3215 79 -75.3215 80 -75.3215 81 -75.0956 82 -75.0956 83 -75.0956 84 -75.0956 85 -75.0495 86 -75.0495 87 -38.7113 88 -38.7113 89 -39.1033 90 -39.1033 91 -38.0049 92 -38.0049 93 -38.9477 94 -38.9477 95 -38.2334 96 -38.2334 97 -38.2334 98 -38.2334 99 -38.5465 100 -38.5465 101 -38.5465 102 -38.5465 103 -38.2243 104 -38.2243 105 -38.2243 106 -38.2243 107 -38.4747 108 -38.4747 109 -38.4747 110 -38.4747 111 -39.0728 112 -39.0728 113 -39.0728 114 -39.0728 115 -38.7928 116 -38.7928 117 -38.7928 118 -38.7928 119 -38.5947 120 -38.5947 121 -38.5947 122 -38.5947 123 -38.4340 124 -38.4340 125 -38.4340 126 -38.4340 127 -38.5523 128 -38.5523 129 -38.7233 130 -38.7233 E-fermi : -0.2185 XC(G=0): -8.5545 alpha+bet : -7.7454 Fermi energy: -0.2184697435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1878 2.00000 2 -28.1878 2.00000 3 -27.8330 2.00000 4 -27.8329 2.00000 5 -27.7500 2.00000 6 -27.7500 2.00000 7 -27.7438 2.00000 8 -27.7437 2.00000 9 -23.5508 2.00000 10 -23.5419 2.00000 11 -23.4852 2.00000 12 -23.4823 2.00000 13 -23.2377 2.00000 14 -23.2321 2.00000 15 -23.1775 2.00000 16 -23.1730 2.00000 17 -20.0898 2.00000 18 -20.0601 2.00000 19 -20.0329 2.00000 20 -20.0028 2.00000 21 -19.9158 2.00000 22 -19.8940 2.00000 23 -19.8768 2.00000 24 -19.8742 2.00000 25 -19.8408 2.00000 26 -19.8191 2.00000 27 -19.7785 2.00000 28 -19.7769 2.00000 29 -19.6958 2.00000 30 -19.6922 2.00000 31 -19.6702 2.00000 32 -19.6614 2.00000 33 -19.6563 2.00000 34 -19.6381 2.00000 35 -19.6288 2.00000 36 -19.6276 2.00000 37 -19.4058 2.00000 38 -19.3640 2.00000 39 -19.3594 2.00000 40 -19.3481 2.00000 41 -19.3136 2.00000 42 -19.3126 2.00000 43 -19.2901 2.00000 44 -19.2857 2.00000 45 -19.2707 2.00000 46 -19.2671 2.00000 47 -19.2196 2.00000 48 -19.2128 2.00000 49 -19.1890 2.00000 50 -19.1493 2.00000 51 -19.0856 2.00000 52 -19.0577 2.00000 53 -19.0515 2.00000 54 -19.0486 2.00000 55 -19.0014 2.00000 56 -18.9956 2.00000 57 -18.9928 2.00000 58 -18.9860 2.00000 59 -18.9463 2.00000 60 -18.9242 2.00000 61 -18.8888 2.00000 62 -18.8631 2.00000 63 -13.5132 2.00000 64 -13.5118 2.00000 65 -12.9760 2.00000 66 -12.9709 2.00000 67 -12.8967 2.00000 68 -12.8945 2.00000 69 -12.8409 2.00000 70 -12.8380 2.00000 71 -11.6901 2.00000 72 -11.6901 2.00000 73 -11.6901 2.00000 74 -11.6883 2.00000 75 -11.6623 2.00000 76 -11.6622 2.00000 77 -11.3690 2.00000 78 -11.3636 2.00000 79 -11.3403 2.00000 80 -11.3398 2.00000 81 -11.3349 2.00000 82 -11.3331 2.00000 83 -11.3188 2.00000 84 -11.3184 2.00000 85 -11.2936 2.00000 86 -11.2912 2.00000 87 -11.2658 2.00000 88 -11.2617 2.00000 89 -11.2397 2.00000 90 -11.2366 2.00000 91 -11.2356 2.00000 92 -11.2343 2.00000 93 -11.2246 2.00000 94 -11.2224 2.00000 95 -9.5883 2.00000 96 -9.4177 2.00000 97 -9.3835 2.00000 98 -9.2170 2.00000 99 -9.2156 2.00000 100 -8.9804 2.00000 101 -8.9720 2.00000 102 -8.8219 2.00000 103 -8.1391 2.00000 104 -7.9991 2.00000 105 -7.9418 2.00000 106 -7.8524 2.00000 107 -7.8469 2.00000 108 -7.8145 2.00000 109 -7.7575 2.00000 110 -7.7305 2.00000 111 -7.7273 2.00000 112 -7.6399 2.00000 113 -7.6194 2.00000 114 -7.5902 2.00000 115 -7.5841 2.00000 116 -7.5618 2.00000 117 -7.5235 2.00000 118 -7.4837 2.00000 119 -7.4532 2.00000 120 -7.4395 2.00000 121 -7.3818 2.00000 122 -7.3055 2.00000 123 -7.2968 2.00000 124 -7.1883 2.00000 125 -7.1162 2.00000 126 -7.1042 2.00000 127 -7.0812 2.00000 128 -6.9964 2.00000 129 -6.9035 2.00000 130 -6.8632 2.00000 131 -6.7659 2.00000 132 -6.7576 2.00000 133 -6.7327 2.00000 134 -6.7095 2.00000 135 -6.6656 2.00000 136 -6.6273 2.00000 137 -6.5021 2.00000 138 -6.5000 2.00000 139 -6.4997 2.00000 140 -6.3733 2.00000 141 -6.3542 2.00000 142 -6.3464 2.00000 143 -6.2272 2.00000 144 -6.2189 2.00000 145 -6.0702 2.00000 146 -6.0673 2.00000 147 -5.8802 2.00000 148 -5.8406 2.00000 149 -5.4853 2.00000 150 -5.4500 2.00000 151 -5.3088 2.00000 152 -5.2891 2.00000 153 -5.0831 2.00000 154 -5.0304 2.00000 155 -5.0166 2.00000 156 -4.9722 2.00000 157 -4.9580 2.00000 158 -4.8016 2.00000 159 -4.7062 2.00000 160 -4.6908 2.00000 161 -4.6892 2.00000 162 -4.5844 2.00000 163 -4.5787 2.00000 164 -4.5279 2.00000 165 -4.4777 2.00000 166 -4.4417 2.00000 167 -4.2913 2.00000 168 -4.2776 2.00000 169 -3.9329 2.00000 170 -3.8506 2.00000 171 -3.8250 2.00000 172 -3.7870 2.00000 173 -3.7458 2.00000 174 -3.7168 2.00000 175 -3.6447 2.00000 176 -3.6086 2.00000 177 -3.6049 2.00000 178 -3.5658 2.00000 179 -3.5312 2.00000 180 -3.4780 2.00000 181 -3.3892 2.00000 182 -3.3766 2.00000 183 -3.3713 2.00000 184 -3.3653 2.00000 185 -3.3254 2.00000 186 -3.3054 2.00000 187 -3.2857 2.00000 188 -3.2493 2.00000 189 -3.2464 2.00000 190 -3.2225 2.00000 191 -3.1702 2.00000 192 -3.1183 2.00000 193 -3.1018 2.00000 194 -3.0816 2.00000 195 -3.0395 2.00000 196 -2.9730 2.00000 197 -2.9575 2.00000 198 -2.9486 2.00000 199 -2.9315 2.00000 200 -2.8756 2.00000 201 -2.8598 2.00000 202 -2.7942 2.00000 203 -2.7163 2.00000 204 -2.7135 2.00000 205 -2.6995 2.00000 206 -2.6690 2.00000 207 -2.6550 2.00000 208 -2.6384 2.00000 209 -2.5278 2.00000 210 -2.5092 2.00000 211 -2.4307 2.00000 212 -2.3926 2.00000 213 -2.3872 2.00000 214 -2.3830 2.00000 215 -2.3304 2.00000 216 -2.3137 2.00000 217 -2.3024 2.00000 218 -2.2381 2.00000 219 -2.2116 2.00000 220 -2.1413 2.00000 221 -2.0726 2.00000 222 -2.0667 2.00000 223 -2.0513 2.00000 224 -1.9165 2.00000 225 -1.9161 2.00000 226 -1.9010 2.00000 227 -1.8874 2.00000 228 -1.8653 2.00000 229 -1.6786 2.00000 230 -1.6745 2.00000 231 -1.6720 2.00000 232 -1.6519 2.00000 233 -1.6167 2.00000 234 -1.6109 2.00000 235 -1.5525 2.00000 236 -1.5175 2.00000 237 -1.4221 2.00000 238 -1.4128 2.00000 239 -1.4049 2.00000 240 -1.3455 2.00000 241 -1.3116 2.00000 242 -1.3017 2.00000 243 -1.3006 2.00000 244 -1.2942 2.00000 245 -1.2569 2.00000 246 -1.2121 2.00000 247 -1.2081 2.00000 248 -1.1883 2.00000 249 -1.1815 2.00000 250 -1.1653 2.00000 251 -1.1328 2.00000 252 -1.0965 2.00000 253 -1.0881 2.00000 254 -1.0727 2.00000 255 -1.0643 2.00000 256 -1.0481 2.00000 257 -1.0320 2.00000 258 -1.0195 2.00000 259 -0.9998 2.00000 260 -0.9911 2.00000 261 -0.9794 2.00000 262 -0.9710 2.00000 263 -0.9693 2.00000 264 -0.9683 2.00000 265 -0.9525 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4046085303 eV energy without entropy= -689.4046085303 energy(sigma->0) = -689.40460853 d Force = 0.3574553E-03[-0.326E-04, 0.748E-03] d Energy = 0.3978414E-03-0.404E-04 d Force = 0.6657884E+00[ 0.667E+00, 0.665E+00] d Ewald = 0.2417554E+01-0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2488565E-03 (-0.1999841E-02) number of electron 559.9999989 magnetization augmentation part 35.1054956 magnetization free energy = -0.676998998568E+03 energy without entropy= -0.676998998568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3616741E-04 (-0.4662844E-04) number of electron 559.9999989 magnetization augmentation part 35.1062995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.676999034735E+03 energy without entropy= -0.676999034735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3436420E-05 (-0.1056543E-05) number of electron 559.9999989 magnetization augmentation part 35.1062995 magnetization free energy = -0.676999031299E+03 energy without entropy= -0.676999031299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4694 2 -35.4694 3 -35.0971 4 -35.0971 5 -35.0192 6 -35.0192 7 -35.0192 8 -35.0192 9 -39.1055 10 -39.1522 11 -39.0272 12 -39.0272 13 -39.0161 14 -39.0161 15 -39.0161 16 -39.0161 17 -95.1227 18 -95.1227 19 -95.1227 20 -95.1227 21 -94.8306 22 -94.8306 23 -94.8306 24 -94.8306 25 -93.8543 26 -93.8543 27 -93.3096 28 -93.3096 29 -93.2199 30 -93.2199 31 -93.2199 32 -93.2199 33 -74.3911 34 -74.3911 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0.136E+02 0.134E-12 -.882E+02 -.399E+00 0.000E+00 0.813E+01 0.630E-03 -.445E-07 -.917E-04 ----------------------------------------------------------------------------------------------- -.110E-09 -.158E-09 0.311E-09 -.453E-12 -.708E-12 0.284E-13 0.107E-13 -.169E-13 0.124E-13 0.344E-10 0.191E-10 -.134E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42677 0.00000 3.87288 0.002351 0.000000 -0.006593 5.53392 0.00000 5.47220 -0.002351 0.000000 0.006593 2.93895 0.00000 8.86110 0.000555 0.000000 -0.000116 16.02174 0.00000 0.48398 -0.000555 0.000000 0.000116 22.98631 4.93968 7.79495 0.001161 0.000915 0.001730 15.85114 4.93968 1.34768 -0.001161 0.000915 -0.001730 5.91276 3.08310 1.44890 -0.001161 -0.000915 -0.001730 13.04793 3.08310 7.89617 0.001161 -0.000915 0.001730 9.48035 0.00000 4.67254 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.51116 4.01139 4.72315 -0.000000 0.000000 0.000000 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0.006023 -0.003530 6.25569 4.82071 6.73591 -0.002627 -0.006023 -0.003530 12.70500 4.82071 2.60916 0.002627 -0.006023 0.003530 13.22798 0.00000 7.60682 -0.006844 0.000000 -0.005899 5.73271 0.00000 1.73825 0.006844 0.000000 0.005899 12.26086 0.00000 8.88795 -0.003314 0.000000 -0.006817 6.69983 0.00000 0.45713 0.003314 0.000000 0.006817 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4048868914 eV energy without entropy= -689.4048868914 energy(sigma->0) = -689.40488689 d Force = 0.2764193E-03[ 0.241E-03, 0.312E-03] d Energy = 0.2783611E-03-0.194E-05 d Force = 0.9292522E+00[ 0.929E+00, 0.929E+00] d Ewald = 0.1126569E+01-0.197E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000278 1 .order -0.000274 -0.000310 -0.000238 (g-gl).g = 0.920E-03 g.g = 0.143E-02 gl.gl = 0.289E-02 g(Force) = 0.142E-02 g(Stress)= 0.830E-05 ortho =-0.142E-03 gamma = 0.31824 trial = 0.22337 opt step = 0.89349 (harmonic = 0.96546) maximal distance =0.00304504 next E = -689.405278 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1426905E-02 (-0.1789530E-01) number of electron 559.9999989 magnetization augmentation part 35.1036049 magnetization free energy = -0.676997607831E+03 energy without entropy= -0.676997607831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3065279E-03 (-0.4087771E-03) number of electron 559.9999989 magnetization augmentation part 35.1064372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9628 0.9628 free energy = -0.676997914359E+03 energy without entropy= -0.676997914359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3589621E-04 (-0.1033708E-04) number of electron 559.9999989 magnetization augmentation part 35.1065330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 1.0826 1.8672 free energy = -0.676997878463E+03 energy without entropy= -0.676997878463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7379269E-05 (-0.6461435E-05) number of electron 559.9999989 magnetization augmentation part 35.1065330 magnetization free energy = -0.676997871083E+03 energy without entropy= -0.676997871083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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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 -14.712 0.105 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.105 -2.130 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.779 0.000 -0.000 -16.531 0.000 -0.000 -0.001 -0.001 0.000 -16.781 0.000 0.000 -16.534 0.000 -0.001 -0.001 -0.000 0.000 -16.780 -0.000 0.000 -16.532 0.000 0.000 -16.531 0.000 -0.000 -16.280 0.000 -0.000 -0.001 -0.001 0.000 -16.534 0.000 0.000 -16.282 0.000 -0.001 -0.001 -0.000 0.000 -16.532 -0.000 0.000 -16.281 -0.000 -0.000 -0.002 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation 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0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2930626 Edisp (eV): -12.40731 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.33708 1135.33708 1135.33708 Ewald -5205.00777 -8249.65631 -7176.51855 0.00000 -0.00000 387.84871 Hartree 6005.16347 3952.72761 4397.70010 -0.00001 -0.00002 271.54506 E(xc) -2508.65483 -2513.41423 -2509.77593 0.00008 0.00000 1.13695 Local -9058.73835 -4182.12339 -5485.39858 0.00066 0.00001 -642.06087 n-local -685.40132 -694.46823 -685.27192 0.00429 -0.00165 -2.34854 augment 157.02958 170.81315 156.01537 -0.00034 -0.00001 -0.40432 Kinetic 10174.45253 10395.94139 10181.52940 0.06657 -0.00055 -16.13897 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97792 -15.00435 -13.64236 -0.00000 0.00000 0.44133 ------------------------------------------------------------------------------------- Total 0.20246 0.15272 -0.02539 0.00000 0.00000 0.01935 in kB 0.21328 0.16088 -0.02675 0.00000 0.00000 0.02038 external pressure = 0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1520.90 direct lattice vectors reciprocal lattice vectors 19.876092317 0.000000000 -0.203124187 0.050361096 -0.062327128 0.004833459 9.938046158 8.022188960 -0.101562094 0.000000000 0.124654256 0.000000000 -0.916358540 0.000000000 9.547784534 0.001071406 0.000000000 0.104839169 length of vectors 19.877130206 12.772258689 9.591657963 0.080276231 0.124654256 0.104844643 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.015251 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4051812915 eV energy without entropy= -689.4051812915 energy(sigma->0) = -689.40518129 d Force = 0.2951875E-03[-0.133E-03, 0.723E-03] d Energy = 0.2944001E-03 0.787E-06 d Force = 0.2785989E+01[ 0.278E+01, 0.279E+01] d Ewald = 0.3378105E+01-0.592E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.9341464E-05 (-0.8443339E-03) number of electron 559.9999989 magnetization augmentation part 35.1055496 magnetization free energy = -0.676997869121E+03 energy without entropy= -0.676997869121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1487252E-04 (-0.1873936E-04) number of electron 559.9999989 magnetization augmentation part 35.1059084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 0.9924 free energy = -0.676997883994E+03 energy without entropy= -0.676997883994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.8873030E-06 (-0.3951464E-06) number of electron 559.9999989 magnetization augmentation part 35.1059084 magnetization free energy = -0.676997883106E+03 energy without entropy= -0.676997883106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4671 2 -35.4671 3 -35.0970 4 -35.0970 5 -35.0189 6 -35.0189 7 -35.0189 8 -35.0189 9 -39.1033 10 -39.1561 11 -39.0236 12 -39.0236 13 -39.0153 14 -39.0153 15 -39.0153 16 -39.0153 17 -95.1219 18 -95.1219 19 -95.1219 20 -95.1219 21 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2.01530 6.24127 0.005458 -0.007642 -0.004414 25.20015 6.00678 6.13963 0.005458 0.007642 -0.004414 13.63552 6.00678 3.00167 -0.005458 0.007642 0.004414 22.64225 3.20157 2.50743 -0.002679 0.004811 0.000640 16.19342 3.20157 6.63387 0.002679 0.004811 -0.000640 6.25540 4.82051 6.73550 0.002679 -0.004811 -0.000640 12.70422 4.82051 2.60907 -0.002679 -0.004811 0.000640 13.22752 0.00000 7.60542 0.041527 -0.000000 -0.015268 5.73210 0.00000 1.73915 -0.041527 -0.000000 0.015268 12.26100 0.00000 8.88676 0.002062 -0.000000 -0.010032 6.69862 0.00000 0.45781 -0.002062 -0.000000 0.010032 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4053554116 eV energy without entropy= -689.4053554116 energy(sigma->0) = -689.40535541 d Force = 0.1704239E-03[ 0.166E-03, 0.175E-03] d Energy = 0.1741201E-03-0.370E-05 d Force = 0.5686488E+00[ 0.569E+00, 0.569E+00] d Ewald = 0.6478468E+00-0.792E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000174 1 .order -0.000168 -0.000172 -0.000163 (g-gl).g = 0.302E-02 g.g = 0.283E-02 gl.gl = 0.143E-02 g(Force) = 0.281E-02 g(Stress)= 0.244E-04 ortho =-0.229E-03 gamma = 2.11122 trial = 0.07333 opt step = 0.29331 (harmonic = 1.37055) maximal distance =0.00222857 next E = -689.406792 (d E = -0.00161) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2211433E-03 (-0.7495899E-02) number of electron 559.9999989 magnetization augmentation part 35.1041496 magnetization free energy = -0.676997662850E+03 energy without entropy= -0.676997662850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1265730E-03 (-0.1568564E-03) number of electron 559.9999989 magnetization augmentation part 35.1051226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 0.9186 free energy = -0.676997789423E+03 energy without entropy= -0.676997789423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.9659954E-05 (-0.3451226E-05) number of electron 559.9999989 magnetization augmentation part 35.1051226 magnetization free energy = -0.676997779763E+03 energy without entropy= -0.676997779763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4665 2 -35.4665 3 -35.0963 4 -35.0963 5 -35.0185 6 -35.0185 7 -35.0185 8 -35.0185 9 -39.1029 10 -39.1553 11 -39.0225 12 -39.0225 13 -39.0155 14 -39.0155 15 -39.0155 16 -39.0155 17 -95.1213 18 -95.1214 19 -95.1213 20 -95.1214 21 -94.8344 22 -94.8344 23 -94.8344 24 -94.8344 25 -93.8526 26 -93.8526 27 -93.3070 28 -93.3070 29 -93.2195 30 -93.2195 31 -93.2195 32 -93.2195 33 -74.3951 34 -74.3951 35 -74.3951 36 -74.3951 37 -74.6175 38 -74.6175 39 -74.6175 40 -74.6175 41 -74.6006 42 -74.6006 43 -74.6006 44 -74.6006 45 -74.7950 46 -74.7950 47 -74.7950 48 -74.7950 49 -74.5629 50 -74.5629 51 -74.5629 52 -74.5629 53 -74.4925 54 -74.4925 55 -74.4925 56 -74.4925 57 -74.6892 58 -74.6892 59 -74.6892 60 -74.6892 61 -74.1573 62 -74.1573 63 -74.1573 64 -74.1573 65 -75.1851 66 -75.1851 67 -74.8598 68 -74.8598 69 -75.0724 70 -75.0724 71 -75.0724 72 -75.0724 73 -74.8262 74 -74.8262 75 -74.8262 76 -74.8262 77 -75.3247 78 -75.3247 79 -75.3247 80 -75.3247 81 -75.0925 82 -75.0925 83 -75.0925 84 -75.0925 85 -75.0498 86 -75.0498 87 -38.7088 88 -38.7088 89 -39.1028 90 -39.1028 91 -38.0211 92 -38.0211 93 -38.9453 94 -38.9453 95 -38.2251 96 -38.2252 97 -38.2251 98 -38.2252 99 -38.5485 100 -38.5485 101 -38.5485 102 -38.5485 103 -38.2237 104 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2.01483 6.24046 0.006622 -0.006430 -0.003485 25.20010 6.00693 6.13861 0.006622 0.006430 -0.003485 13.63510 6.00693 3.00198 -0.006622 0.006430 0.003485 22.64189 3.20136 2.50718 -0.002663 0.003491 0.000270 16.19331 3.20136 6.63341 0.002663 0.003491 -0.000270 6.25535 4.82040 6.73526 0.002663 -0.003491 -0.000270 12.70393 4.82040 2.60903 -0.002663 -0.003491 0.000270 13.22782 0.00000 7.60449 0.037590 -0.000000 -0.011815 5.73146 0.00000 1.73980 -0.037590 -0.000000 0.011815 12.26128 0.00000 8.88596 0.002871 -0.000000 0.005371 6.69801 0.00000 0.45833 -0.002871 -0.000000 -0.005371 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4057382148 eV energy without entropy= -689.4057382148 energy(sigma->0) = -689.40573821 d Force = 0.3930299E-03[ 0.289E-03, 0.497E-03] d Energy = 0.3828033E-03 0.102E-04 d Force = 0.1706428E+01[ 0.171E+01, 0.171E+01] d Ewald = 0.1944057E+01-0.238E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1251810E-02 (-0.2994934E-01) number of electron 559.9999989 magnetization augmentation part 35.1017489 magnetization free energy = -0.676996537613E+03 energy without entropy= -0.676996537613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4971623E-03 (-0.6196815E-03) number of electron 559.9999989 magnetization augmentation part 35.1037670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 0.9264 free energy = -0.676997034776E+03 energy without entropy= -0.676997034776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3863515E-04 (-0.1437621E-04) number of electron 559.9999989 magnetization augmentation part 35.1038775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 1.0736 1.7463 free energy = -0.676996996140E+03 energy without entropy= -0.676996996140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9367119E-05 (-0.9417965E-05) number of electron 559.9999989 magnetization augmentation part 35.1038775 magnetization free energy = -0.676996986773E+03 energy without entropy= -0.676996986773E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4663 2 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-0.020739 -0.004575 21.80468 2.74880 -0.10887 0.033230 -0.020739 0.004575 11.86686 5.27234 -0.00659 0.033230 0.020739 0.004575 7.09176 5.27234 9.35033 -0.033230 0.020739 -0.004575 3.89364 0.00000 2.55937 -0.001324 0.000000 0.002631 15.06498 0.00000 6.78437 0.001324 0.000000 -0.002631 2.25661 0.00000 5.78172 -0.005659 0.000000 0.005028 16.70201 0.00000 3.56203 0.005659 0.000000 -0.005028 23.39875 6.23143 1.03904 0.001251 -0.000294 -0.006524 15.43551 6.23143 8.10013 -0.001251 -0.000294 0.006524 5.49769 1.78971 8.20241 -0.001251 0.000294 0.006524 13.46093 1.78971 1.14133 0.001251 0.000294 -0.006524 20.42075 3.86448 8.57445 0.006211 -0.015378 0.015899 18.41352 3.86448 0.56472 -0.006211 -0.015378 -0.015899 8.47570 4.15666 0.66701 -0.006211 0.015378 -0.015899 10.48292 4.15666 8.67674 0.006211 0.015378 0.015899 20.90290 4.16448 3.83334 0.011472 0.020369 0.029759 17.93136 4.16448 5.30583 -0.011472 0.020369 -0.029759 7.99354 3.85666 5.40812 -0.011472 -0.020369 -0.029759 10.96508 3.85666 3.93562 0.011472 -0.020369 0.029759 20.73330 5.09856 6.06643 0.009579 -0.011368 -0.006389 18.10097 5.09856 3.07274 -0.009579 -0.011368 0.006389 8.16314 2.92258 3.17503 -0.009579 0.011368 0.006389 10.79548 2.92258 6.16872 0.009579 0.011368 -0.006389 20.86662 6.58813 4.12711 0.010244 -0.003016 -0.006958 17.96764 6.58813 5.01206 -0.010244 -0.003016 0.006958 8.02982 1.43300 5.11435 -0.010244 0.003016 0.006958 10.92880 1.43300 4.22940 0.010244 0.003016 -0.006958 20.37251 1.44887 8.86223 -0.015843 0.017628 0.015547 18.46175 1.44887 0.27694 0.015843 0.017628 -0.015547 8.52393 6.57227 0.37923 0.015843 -0.017628 -0.015547 10.43469 6.57227 8.96452 -0.015843 -0.017628 0.015547 21.27164 2.94689 1.27227 0.000610 -0.006883 -0.030723 17.56263 2.94689 7.86690 -0.000610 -0.006883 0.030723 7.62480 5.07425 7.96919 -0.000610 0.006883 0.030723 11.33381 5.07425 1.37456 0.000610 0.006883 -0.030723 22.80093 5.35027 4.81942 -0.036522 -0.007318 0.004611 16.03333 5.35027 4.31975 0.036522 -0.007318 -0.004611 6.09551 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4059167129 eV energy without entropy= -689.4059167129 energy(sigma->0) = -689.40591671 d Force = 0.1456513E-03[-0.287E-03, 0.578E-03] d Energy = 0.1784981E-03-0.328E-04 d Force = 0.3415042E+01[ 0.342E+01, 0.341E+01] d Ewald = 0.3890483E+01-0.475E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2950371E-03 (-0.3441345E-02) number of electron 559.9999989 magnetization augmentation part 35.1048105 magnetization free energy = -0.676997291178E+03 energy without entropy= -0.676997291178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6072799E-04 (-0.7212965E-04) number of electron 559.9999989 magnetization augmentation part 35.1041346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 0.8386 free energy = -0.676997351906E+03 energy without entropy= -0.676997351906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.5246045E-05 (-0.1292537E-05) number of electron 559.9999989 magnetization augmentation part 35.1041346 magnetization free energy = -0.676997346660E+03 energy without entropy= -0.676997346660E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4666 2 -35.4666 3 -35.0951 4 -35.0951 5 -35.0187 6 -35.0187 7 -35.0187 8 -35.0187 9 -39.1022 10 -39.1531 11 -39.0207 12 -39.0207 13 -39.0169 14 -39.0169 15 -39.0169 16 -39.0169 17 -95.1223 18 -95.1223 19 -95.1223 20 -95.1223 21 -94.8366 22 -94.8366 23 -94.8366 24 -94.8366 25 -93.8527 26 -93.8527 27 -93.3084 28 -93.3084 29 -93.2177 30 -93.2177 31 -93.2177 32 -93.2177 33 -74.4003 34 -74.4003 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16.19316 3.20109 6.63281 0.002536 0.001454 -0.000295 6.25529 4.82026 6.73495 0.002536 -0.001454 -0.000295 12.70355 4.82026 2.60898 -0.002536 -0.001454 0.000295 13.22822 0.00000 7.60326 0.032391 -0.000000 -0.007491 5.73062 0.00000 1.74067 -0.032391 -0.000000 0.007491 12.26163 0.00000 8.88490 0.004522 -0.000000 0.025551 6.69721 0.00000 0.45903 -0.004522 -0.000000 -0.025551 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4059484114 eV energy without entropy= -689.4059484114 energy(sigma->0) = -689.40594841 d Force = 0.3857840E-04[-0.199E-04, 0.971E-04] d Energy = 0.3169850E-04 0.688E-05 d Force =-0.1154479E+01[-0.115E+01,-0.115E+01] d Ewald =-0.1315160E+01 0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4081448E-03 (-0.1863330E-02) number of electron 559.9999989 magnetization augmentation part 35.1038174 magnetization free energy = -0.676997760050E+03 energy without entropy= -0.676997760050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3833662E-04 (-0.4903954E-04) number of electron 559.9999989 magnetization augmentation part 35.1035981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 0.9815 free energy = -0.676997798387E+03 energy without entropy= -0.676997798387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4125628E-05 (-0.1540455E-05) number of electron 559.9999989 magnetization augmentation part 35.1035981 magnetization free energy = -0.676997794261E+03 energy without entropy= -0.676997794261E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4665 2 -35.4665 3 -35.0954 4 -35.0954 5 -35.0185 6 -35.0185 7 -35.0185 8 -35.0185 9 -39.1018 10 -39.1529 11 -39.0209 12 -39.0209 13 -39.0167 14 -39.0167 15 -39.0167 16 -39.0167 17 -95.1215 18 -95.1215 19 -95.1215 20 -95.1215 21 -94.8357 22 -94.8357 23 -94.8357 24 -94.8357 25 -93.8542 26 -93.8542 27 -93.3086 28 -93.3086 29 -93.2181 30 -93.2181 31 -93.2181 32 -93.2181 33 -74.3989 34 -74.3989 35 -74.3989 36 -74.3989 37 -74.6170 38 -74.6170 39 -74.6170 40 -74.6170 41 -74.5983 42 -74.5983 43 -74.5983 44 -74.5983 45 -74.7946 46 -74.7946 47 -74.7946 48 -74.7946 49 -74.5614 50 -74.5614 51 -74.5614 52 -74.5614 53 -74.4940 54 -74.4940 55 -74.4940 56 -74.4940 57 -74.6903 58 -74.6903 59 -74.6903 60 -74.6903 61 -74.1575 62 -74.1575 63 -74.1575 64 -74.1575 65 -75.1814 66 -75.1814 67 -74.8567 68 -74.8567 69 -75.0714 70 -75.0714 71 -75.0714 72 -75.0714 73 -74.8224 74 -74.8224 75 -74.8224 76 -74.8224 77 -75.3281 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7.8519 0.00000 313 7.8690 0.00000 314 7.9541 0.00000 315 7.9555 0.00000 316 7.9587 0.00000 317 8.0096 0.00000 318 8.0111 0.00000 319 8.0401 0.00000 320 8.0875 0.00000 321 8.0890 0.00000 322 8.1302 0.00000 323 8.1613 0.00000 324 8.2402 0.00000 325 8.2747 0.00000 326 8.2755 0.00000 327 8.2877 0.00000 328 8.3096 0.00000 329 8.3776 0.00000 330 8.4289 0.00000 331 8.4705 0.00000 332 8.5019 0.00000 333 8.5120 0.00000 334 8.5351 0.00000 335 8.5377 0.00000 336 8.5863 0.00000 337 8.6135 0.00000 338 8.6237 0.00000 339 8.7301 0.00000 340 8.7440 0.00000 341 8.7533 0.00000 342 8.7612 0.00000 343 8.7930 0.00000 344 8.8084 0.00000 345 8.8295 0.00000 346 8.8760 0.00000 347 8.9175 0.00000 348 8.9641 0.00000 349 8.9704 0.00000 350 9.0538 0.00000 351 9.0584 0.00000 352 9.0632 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1845 2.00000 2 -28.1845 2.00000 3 -27.8314 2.00000 4 -27.8314 2.00000 5 -27.7493 2.00000 6 -27.7493 2.00000 7 -27.7431 2.00000 8 -27.7431 2.00000 9 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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 -14.712 0.106 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.106 -2.130 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.779 0.000 -0.000 -16.531 0.000 -0.000 -0.001 -0.001 0.000 -16.781 0.000 0.000 -16.533 0.000 -0.001 -0.001 -0.000 0.000 -16.780 -0.000 0.000 -16.532 0.000 0.000 -16.531 0.000 -0.000 -16.280 0.000 -0.000 -0.001 -0.001 0.000 -16.533 0.000 0.000 -16.282 0.000 -0.001 -0.001 -0.000 0.000 -16.532 -0.000 0.000 -16.281 -0.000 -0.000 -0.002 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.021 0.000 0.014 0.022 0.000 0.000 0.001 -0.000 0.000 -0.006 0.210 0.000 0.071 0.008 0.000 -0.062 0.004 0.000 0.000 -0.000 -0.001 0.001 0.000 0.000 3.230 0.000 0.000 -1.226 0.000 0.000 0.032 0.006 0.000 0.000 0.000 -0.013 0.071 0.000 3.089 -0.035 0.000 -1.114 0.037 0.000 0.000 0.030 -0.014 -0.005 -0.021 0.008 0.000 -0.035 3.243 0.000 0.037 -1.248 0.000 0.000 -0.017 -0.010 -0.010 0.000 0.000 -1.226 0.000 0.000 1.235 0.000 0.000 -0.025 -0.005 0.000 0.000 0.000 0.014 -0.062 0.000 -1.114 0.037 0.000 1.150 -0.038 0.000 0.000 -0.024 0.014 0.004 0.022 0.004 0.000 0.037 -1.248 0.000 -0.038 1.264 0.000 0.000 0.013 0.009 0.011 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.017 0.000 -0.024 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2930882 Edisp (eV): -12.40847 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.43990 1135.43990 1135.43990 Ewald -5208.22207 -8252.02624 -7175.72522 0.00000 0.00000 389.74035 Hartree 6002.45408 3951.97061 4397.04730 -0.00001 -0.00002 271.86144 E(xc) -2508.62616 -2513.38401 -2509.74860 0.00008 0.00000 1.13986 Local -9052.98502 -4179.49419 -5485.25300 0.00065 0.00001 -643.89096 n-local -685.34903 -694.45904 -685.18671 0.00433 -0.00171 -2.28319 augment 157.02026 170.82396 155.97785 -0.00030 -0.00002 -0.42940 Kinetic 10174.37689 10396.13530 10180.98652 0.06663 -0.00057 -16.47347 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97753 -15.00947 -13.64491 -0.00000 0.00000 0.43964 ------------------------------------------------------------------------------------- Total 0.13132 -0.00318 -0.10688 0.00000 0.00000 0.10427 in kB 0.13835 -0.00335 -0.11260 0.00000 0.00000 0.10985 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1520.76 direct lattice vectors reciprocal lattice vectors 19.875883967 0.000000000 -0.204292655 0.050361936 -0.062334428 0.004836218 9.937941984 8.021249550 -0.102146328 0.000000000 0.124668855 0.000000000 -0.916906013 0.000000000 9.548197406 0.001077541 0.000000000 0.104835286 length of vectors 19.876933842 12.771592269 9.592121264 0.080282592 0.124668855 0.104840823 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.013553 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4062638720 eV energy without entropy= -689.4062638720 energy(sigma->0) = -689.40626387 d Force = 0.3176217E-03[ 0.252E-03, 0.383E-03] d Energy = 0.3154606E-03 0.216E-05 d Force =-0.4533286E+00[-0.454E+00,-0.453E+00] d Ewald =-0.3763629E+00-0.770E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000315 1 .order -0.000319 -0.000384 -0.000253 (g-gl).g = 0.129E-02 g.g = 0.215E-02 gl.gl = 0.283E-02 g(Force) = 0.212E-02 g(Stress)= 0.222E-04 ortho = 0.955E-04 gamma = 0.45503 trial = 0.17558 opt step = 0.51332 (harmonic = 0.51332) maximal distance =0.00191489 next E = -689.406510 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3832220E-03 (-0.6735606E-02) number of electron 559.9999989 magnetization augmentation part 35.1035681 magnetization free energy = -0.676998181609E+03 energy without entropy= -0.676998181609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1243910E-03 (-0.1659134E-03) number of electron 559.9999989 magnetization augmentation part 35.1031768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0227 1.0227 free energy = -0.676998306000E+03 energy without entropy= -0.676998306000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1421569E-04 (-0.6223359E-05) number of electron 559.9999989 magnetization augmentation part 35.1040661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 1.1074 1.8307 free energy = -0.676998291784E+03 energy without entropy= -0.676998291784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.3267647E-05 (-0.2466993E-05) number of electron 559.9999989 magnetization augmentation part 35.1040661 magnetization free energy = -0.676998288517E+03 energy without entropy= -0.676998288517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4676 2 -35.4676 3 -35.0971 4 -35.0971 5 -35.0185 6 -35.0185 7 -35.0185 8 -35.0185 9 -39.1005 10 -39.1510 11 -39.0213 12 -39.0213 13 -39.0164 14 -39.0164 15 -39.0164 16 -39.0164 17 -95.1194 18 -95.1194 19 -95.1194 20 -95.1194 21 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2.01360 6.23867 0.008875 0.005998 -0.003722 25.20106 6.00746 6.13651 0.008875 -0.005998 -0.003722 13.63434 6.00746 3.00303 -0.008875 -0.005998 0.003722 22.64169 3.20092 2.50702 0.008313 -0.001184 0.005917 16.19371 3.20092 6.63253 -0.008313 -0.001184 -0.005917 6.25563 4.82014 6.73468 -0.008313 0.001184 -0.005917 12.70361 4.82014 2.60917 0.008313 0.001184 0.005917 13.22989 0.00000 7.60222 -0.025828 -0.000000 0.006230 5.72935 0.00000 1.74163 0.025828 -0.000000 -0.006230 12.26258 0.00000 8.88477 0.000398 -0.000000 -0.009564 6.69666 0.00000 0.45908 -0.000398 -0.000000 0.009564 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4065038197 eV energy without entropy= -689.4065038197 energy(sigma->0) = -689.40650382 d Force = 0.2367370E-03[-0.109E-04, 0.484E-03] d Energy = 0.2399477E-03-0.321E-05 d Force =-0.8734148E+00[-0.874E+00,-0.873E+00] d Ewald =-0.7253660E+00-0.148E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2606933E-03 (-0.2365134E-02) number of electron 559.9999989 magnetization augmentation part 35.1048984 magnetization free energy = -0.676998552478E+03 energy without entropy= -0.676998552478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4846830E-04 (-0.5948625E-04) number of electron 559.9999989 magnetization augmentation part 35.1046731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0371 1.0371 free energy = -0.676998600946E+03 energy without entropy= -0.676998600946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4831039E-05 (-0.1471890E-05) number of electron 559.9999989 magnetization augmentation part 35.1046731 magnetization free energy = -0.676998596115E+03 energy without entropy= -0.676998596115E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4680 2 -35.4680 3 -35.0975 4 -35.0975 5 -35.0183 6 -35.0183 7 -35.0183 8 -35.0183 9 -39.1003 10 -39.1511 11 -39.0216 12 -39.0216 13 -39.0166 14 -39.0166 15 -39.0166 16 -39.0166 17 -95.1195 18 -95.1195 19 -95.1195 20 -95.1195 21 -94.8327 22 -94.8327 23 -94.8327 24 -94.8327 25 -93.8580 26 -93.8580 27 -93.3101 28 -93.3101 29 -93.2189 30 -93.2189 31 -93.2189 32 -93.2189 33 -74.3949 34 -74.3949 35 -74.3949 36 -74.3949 37 -74.6167 38 -74.6168 39 -74.6167 40 -74.6168 41 -74.5951 42 -74.5951 43 -74.5951 44 -74.5951 45 -74.7954 46 -74.7954 47 -74.7954 48 -74.7954 49 -74.5600 50 -74.5600 51 -74.5600 52 -74.5600 53 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0.315E-11 -.158E-09 -.227E-10 -.480E-12 0.450E-12 -.384E-12 0.160E-13 0.355E-14 0.213E-13 -.792E-11 0.105E-10 0.124E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42604 0.00000 3.87016 0.000955 0.000000 -0.006368 5.53360 0.00000 5.47380 -0.000955 0.000000 0.006368 2.93852 0.00000 8.86311 -0.000234 0.000000 0.001155 16.02112 0.00000 0.48085 0.000234 0.000000 -0.001155 22.98696 4.93895 7.79309 -0.000541 -0.000864 -0.002186 15.84914 4.93895 1.34681 0.000541 -0.000864 0.002186 5.91091 3.08206 1.44884 0.000541 0.000864 0.002186 13.04873 3.08206 7.89512 -0.000541 0.000864 -0.002186 9.47982 0.00000 4.67198 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.51071 4.01050 4.72299 0.000000 0.000000 -0.000000 14.44894 4.01050 4.62096 0.000000 0.000000 -0.000000 19.68526 4.01470 2.14717 -0.006130 0.010508 0.008368 19.15085 4.01470 6.99273 0.006130 0.010508 -0.008368 9.21262 4.00631 7.09476 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3.86399 0.56485 -0.001960 -0.001991 0.002633 8.47552 4.15702 0.66688 -0.001960 0.001991 0.002633 10.48412 4.15702 8.67708 0.001960 0.001991 -0.002633 20.90350 4.16482 3.83433 -0.002082 -0.005026 -0.002038 17.93260 4.16482 5.30557 0.002082 -0.005026 0.002038 7.99437 3.85618 5.40760 0.002082 0.005026 0.002038 10.96527 3.85618 3.93636 -0.002082 0.005026 -0.002038 20.73447 5.09815 6.06629 -0.001673 -0.004551 0.002629 18.10164 5.09815 3.07361 0.001673 -0.004551 -0.002629 8.16341 2.92286 3.17564 0.001673 0.004551 -0.002629 10.79623 2.92286 6.16832 -0.001673 0.004551 0.002629 20.86788 6.58799 4.12690 0.001183 0.011380 -0.011777 17.96823 6.58799 5.01300 -0.001183 0.011380 0.011777 8.03000 1.43302 5.11503 -0.001183 -0.011380 0.011777 10.92964 1.43302 4.22893 0.001183 -0.011380 -0.011777 20.37315 1.44935 8.86295 -0.007136 -0.003105 0.004847 18.46296 1.44935 0.27695 0.007136 -0.003105 -0.004847 8.52472 6.57166 0.37898 0.007136 0.003105 -0.004847 10.43492 6.57166 8.96498 -0.007136 0.003105 0.004847 21.27266 2.94657 1.27207 -0.003458 -0.002266 0.002007 17.56344 2.94657 7.86783 0.003458 -0.002266 -0.002007 7.62521 5.07444 7.96986 0.003458 0.002266 -0.002007 11.33443 5.07444 1.37410 -0.003458 0.002266 0.002007 22.80097 5.34992 4.81994 -0.003658 -0.004736 0.000152 16.03513 5.34992 4.31996 0.003658 -0.004736 -0.000152 6.09690 2.67109 4.42199 0.003658 0.004736 -0.000152 12.86274 2.67109 4.92197 -0.003658 0.004736 0.000152 3.39988 2.69450 0.11280 0.019190 0.004871 -0.000673 15.55976 2.69450 9.23116 -0.019190 0.004871 0.000673 25.49800 5.32650 9.12913 -0.019190 -0.004871 0.000673 13.33811 5.32650 0.01077 0.019190 -0.004871 -0.000673 0.72369 0.00000 1.94795 0.002277 0.000000 -0.004977 18.23595 0.00000 7.39601 -0.002277 0.000000 0.004977 10.00148 0.00000 6.63642 0.015256 0.000000 0.017370 8.95816 0.00000 2.70754 -0.015256 0.000000 -0.017370 3.63984 2.74680 6.11297 -0.003616 -0.006838 -0.003274 15.31981 2.74680 3.23099 0.003616 -0.006838 0.003274 25.25804 5.27420 3.12896 0.003616 0.006838 0.003274 13.57807 5.27420 6.01094 -0.003616 0.006838 -0.003274 20.41022 5.83600 1.48709 0.000960 -0.001398 0.005402 18.42589 5.83600 7.65281 -0.000960 -0.001398 -0.005402 8.48766 2.18500 7.75484 -0.000960 0.001398 -0.005402 10.47199 2.18500 1.58912 0.000960 0.001398 0.005402 19.83035 2.21471 6.19590 0.003498 0.000686 -0.003742 19.00576 2.21471 2.94400 -0.003498 0.000686 0.003742 9.06753 5.80630 3.04603 -0.003498 -0.000686 0.003742 9.89212 5.80630 6.29793 0.003498 -0.000686 -0.003742 3.60603 2.99568 3.18820 -0.002391 -0.002918 -0.000821 15.35361 2.99568 6.15575 0.002391 -0.002918 0.000821 25.29184 5.02533 6.05373 0.002391 0.002918 0.000821 13.54427 5.02533 3.08617 -0.002391 0.002918 -0.000821 12.28365 0.00000 7.90340 0.023473 0.000000 0.004406 6.67599 0.00000 1.44055 -0.023473 0.000000 -0.004406 1.68818 0.00000 2.14096 -0.013972 0.000000 -0.000349 17.27146 0.00000 7.20300 0.013972 0.000000 0.000349 0.27324 0.00000 2.80892 0.007869 0.000000 -0.000644 18.68640 0.00000 6.53504 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6.88908 -0.002244 0.002639 0.011397 10.64680 1.74042 2.45488 0.002244 0.002639 -0.011397 20.48521 2.19417 5.47401 -0.005677 0.011519 -0.013794 18.35090 2.19417 3.66588 0.005677 0.011519 0.013794 8.41267 5.82684 3.76791 0.005677 -0.011519 0.013794 10.54697 5.82684 5.57604 -0.005677 -0.011519 -0.013794 20.21247 1.70354 6.94699 0.001779 -0.002629 -0.004314 18.62363 1.70354 2.19291 -0.001779 -0.002629 0.004314 8.68540 6.31746 2.29494 -0.001779 0.002629 0.004314 10.27424 6.31746 7.04902 0.001779 0.002629 -0.004314 3.69610 2.01348 3.10544 -0.008303 0.005032 0.003657 15.26354 2.01348 6.23852 0.008303 0.005032 -0.003657 25.20178 6.00752 6.13649 0.008303 -0.005032 -0.003657 13.63433 6.00752 3.00341 -0.008303 -0.005032 0.003657 22.64210 3.20087 2.50741 0.007185 -0.000581 0.005219 16.19401 3.20087 6.63249 -0.007185 -0.000581 -0.005219 6.25578 4.82014 6.73452 -0.007185 0.000581 -0.005219 12.70386 4.82014 2.60943 0.007185 0.000581 0.005219 13.23032 0.00000 7.60205 -0.021260 0.000000 0.004379 5.72933 0.00000 1.74191 0.021260 0.000000 -0.004379 12.26310 0.00000 8.88466 0.000263 0.000000 -0.018802 6.69654 0.00000 0.45930 -0.000263 0.000000 0.018802 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4067636084 eV energy without entropy= -689.4067636084 energy(sigma->0) = -689.40676361 d Force = 0.2519576E-03[ 0.211E-03, 0.293E-03] d Energy = 0.2597888E-03-0.783E-05 d Force =-0.6262713E+00[-0.626E+00,-0.626E+00] d Ewald =-0.5415428E+00-0.847E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000260 1 .order -0.000258 -0.000300 -0.000216 (g-gl).g = 0.141E-02 g.g = 0.125E-02 gl.gl = 0.215E-02 g(Force) = 0.122E-02 g(Stress)= 0.292E-04 ortho =-0.327E-04 gamma = 0.65654 trial = 0.24313 opt step = 0.87103 (harmonic = 0.87103) maximal distance =0.00227511 next E = -689.407041 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6066432E-04 (-0.1563947E-01) number of electron 559.9999989 magnetization augmentation part 35.1072597 magnetization free energy = -0.676998661610E+03 energy without entropy= -0.676998661610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3069440E-03 (-0.3834998E-03) number of electron 559.9999989 magnetization augmentation part 35.1068196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 1.0464 free energy = -0.676998968554E+03 energy without entropy= -0.676998968554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3315224E-04 (-0.1107896E-04) number of electron 559.9999989 magnetization augmentation part 35.1075138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 1.0650 1.8818 free energy = -0.676998935402E+03 energy without entropy= -0.676998935402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6229871E-05 (-0.6160882E-05) number of electron 559.9999989 magnetization augmentation part 35.1075138 magnetization free energy = -0.676998929172E+03 energy without entropy= -0.676998929172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4685 2 -35.4685 3 -35.0981 4 -35.0981 5 -35.0168 6 -35.0168 7 -35.0168 8 -35.0168 9 -39.1016 10 -39.1531 11 -39.0222 12 -39.0222 13 -39.0187 14 -39.0187 15 -39.0187 16 -39.0187 17 -95.1187 18 -95.1187 19 -95.1187 20 -95.1187 21 -94.8299 22 -94.8299 23 -94.8299 24 -94.8299 25 -93.8568 26 -93.8568 27 -93.3088 28 -93.3088 29 -93.2194 30 -93.2194 31 -93.2194 32 -93.2194 33 -74.3932 34 -74.3932 35 -74.3932 36 -74.3932 37 -74.6153 38 -74.6153 39 -74.6153 40 -74.6153 41 -74.5995 42 -74.5995 43 -74.5995 44 -74.5995 45 -74.7957 46 -74.7957 47 -74.7957 48 -74.7957 49 -74.5629 50 -74.5629 51 -74.5629 52 -74.5629 53 -74.4902 54 -74.4902 55 -74.4902 56 -74.4902 57 -74.6873 58 -74.6873 59 -74.6873 60 -74.6873 61 -74.1507 62 -74.1507 63 -74.1507 64 -74.1507 65 -75.1805 66 -75.1805 67 -74.8544 68 -74.8544 69 -75.0724 70 -75.0724 71 -75.0724 72 -75.0724 73 -74.8215 74 -74.8215 75 -74.8215 76 -74.8215 77 -75.3309 78 -75.3309 79 -75.3309 80 -75.3309 81 -75.0925 82 -75.0925 83 -75.0925 84 -75.0925 85 -75.0499 86 -75.0499 87 -38.7055 88 -38.7055 89 -39.0973 90 -39.0973 91 -38.0033 92 -38.0033 93 -38.9345 94 -38.9345 95 -38.2239 96 -38.2239 97 -38.2239 98 -38.2239 99 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0.003312 15.26501 2.01320 6.23813 0.006819 0.001697 -0.003312 25.20362 6.00769 6.13643 0.006819 -0.001697 -0.003312 13.63430 6.00769 3.00440 -0.006819 -0.001697 0.003312 22.64314 3.20074 2.50841 0.004893 0.000955 0.003572 16.19478 3.20074 6.63242 -0.004893 0.000955 -0.003572 6.25617 4.82015 6.73411 -0.004893 -0.000955 -0.003572 12.70453 4.82015 2.61011 0.004893 -0.000955 0.003572 13.23142 0.00000 7.60159 -0.007273 0.000000 -0.000770 5.72927 0.00000 1.74264 0.007273 0.000000 0.000770 12.26444 0.00000 8.88438 0.000347 0.000000 -0.042740 6.69625 0.00000 0.45985 -0.000347 0.000000 0.042740 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4069715366 eV energy without entropy= -689.4069715366 energy(sigma->0) = -689.40697154 d Force = 0.1853730E-03[-0.175E-03, 0.546E-03] d Energy = 0.2079282E-03-0.226E-04 d Force =-0.1619099E+01[-0.162E+01,-0.162E+01] d Ewald =-0.1400347E+01-0.219E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4452517E-04 (-0.1001418E-02) number of electron 559.9999989 magnetization augmentation part 35.1072006 magnetization free energy = -0.676998890877E+03 energy without entropy= -0.676998890877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1870820E-04 (-0.2433960E-04) number of electron 559.9999989 magnetization augmentation part 35.1071793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 0.9543 free energy = -0.676998909585E+03 energy without entropy= -0.676998909585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2664092E-05 (-0.5311163E-06) number of electron 559.9999989 magnetization augmentation part 35.1071793 magnetization free energy = -0.676998906921E+03 energy without entropy= -0.676998906921E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4686 2 -35.4686 3 -35.0979 4 -35.0979 5 -35.0166 6 -35.0166 7 -35.0166 8 -35.0166 9 -39.1020 10 -39.1530 11 -39.0220 12 -39.0220 13 -39.0185 14 -39.0185 15 -39.0185 16 -39.0185 17 -95.1193 18 -95.1193 19 -95.1193 20 -95.1193 21 -94.8306 22 -94.8306 23 -94.8306 24 -94.8306 25 -93.8569 26 -93.8569 27 -93.3092 28 -93.3092 29 -93.2190 30 -93.2190 31 -93.2190 32 -93.2190 33 -74.3930 34 -74.3930 35 -74.3930 36 -74.3930 37 -74.6159 38 -74.6159 39 -74.6159 40 -74.6159 41 -74.5985 42 -74.5985 43 -74.5985 44 -74.5985 45 -74.7967 46 -74.7967 47 -74.7967 48 -74.7967 49 -74.5621 50 -74.5621 51 -74.5621 52 -74.5621 53 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18.41390 3.86371 0.56515 0.005853 0.007684 0.016433 8.47538 4.15721 0.66693 0.005853 -0.007684 0.016433 10.48504 4.15721 8.67723 -0.005853 -0.007684 -0.016433 20.90385 4.16486 3.83492 -0.005796 -0.007528 -0.008581 17.93361 4.16486 5.30567 0.005796 -0.007528 0.008581 7.99509 3.85606 5.40745 0.005796 0.007528 0.008581 10.96533 3.85606 3.93671 -0.005796 0.007528 -0.008581 20.73532 5.09787 6.06620 -0.017533 -0.001047 0.027982 18.10214 5.09787 3.07439 0.017533 -0.001047 -0.027982 8.16362 2.92305 3.17618 0.017533 0.001047 -0.027982 10.79680 2.92305 6.16798 -0.017533 0.001047 0.027982 20.86875 6.58807 4.12669 -0.003320 0.011922 -0.006394 17.96872 6.58807 5.01390 0.003320 0.011922 0.006394 8.03020 1.43285 5.11568 0.003320 -0.011922 0.006394 10.93023 1.43285 4.22848 -0.003320 -0.011922 -0.006394 20.37367 1.44964 8.86353 -0.006151 -0.020166 -0.004226 18.46379 1.44964 0.27707 0.006151 -0.020166 0.004226 8.52527 6.57128 0.37885 0.006151 0.020166 0.004226 10.43515 6.57128 8.96531 -0.006151 0.020166 -0.004226 21.27337 2.94636 1.27220 -0.010501 0.000839 0.020652 17.56409 2.94636 7.86839 0.010501 0.000839 -0.020652 7.62557 5.07456 7.97018 0.010501 -0.000839 -0.020652 11.33485 5.07456 1.37398 -0.010501 -0.000839 0.020652 22.80121 5.34963 4.82037 0.004331 -0.002342 -0.000718 16.03626 5.34963 4.32022 -0.004331 -0.002342 0.000718 6.09774 2.67129 4.42201 -0.004331 0.002342 0.000718 12.86269 2.67129 4.92215 0.004331 0.002342 -0.000718 3.40039 2.69491 0.11306 -0.000990 -0.002592 -0.003292 15.56003 2.69491 9.23110 0.000990 -0.002592 0.003292 25.49855 5.32601 9.12932 0.000990 0.002592 0.003292 13.33891 5.32601 0.01128 -0.000990 0.002592 -0.003292 0.72379 0.00000 1.94784 -0.009387 -0.000000 -0.011474 18.23663 0.00000 7.39631 0.009387 -0.000000 0.011474 10.00226 0.00000 6.63635 0.009408 -0.000000 0.020433 8.95817 0.00000 2.70781 -0.009408 -0.000000 -0.020433 3.64030 2.74647 6.11289 0.010826 0.003191 0.006356 15.32013 2.74647 3.23127 -0.010826 0.003191 -0.006356 25.25865 5.27445 3.12949 -0.010826 -0.003191 -0.006356 13.57882 5.27445 6.01111 0.010826 -0.003191 0.006356 20.41072 5.83626 1.48744 0.001376 -0.007452 -0.004718 18.42675 5.83626 7.65315 -0.001376 -0.007452 0.004718 8.48823 2.18466 7.75493 -0.001376 0.007452 0.004718 10.47220 2.18466 1.58922 0.001376 0.007452 -0.004718 19.83118 2.21479 6.19579 0.002094 -0.001687 0.005719 19.00629 2.21479 2.94481 -0.002094 -0.001687 -0.005719 9.06777 5.80613 3.04659 -0.002094 0.001687 -0.005719 9.89266 5.80613 6.29757 0.002094 0.001687 0.005719 3.60609 2.99546 3.18854 -0.001900 -0.000512 -0.000017 15.35434 2.99546 6.15562 0.001900 -0.000512 0.000017 25.29286 5.02546 6.05384 0.001900 0.000512 0.000017 13.54461 5.02546 3.08675 -0.001900 0.000512 -0.000017 12.28468 0.00000 7.90279 0.011449 -0.000000 0.028178 6.67574 0.00000 1.44137 -0.011449 -0.000000 -0.028178 1.68804 0.00000 2.14060 -0.001685 -0.000000 0.002860 17.27239 0.00000 7.20356 0.001685 -0.000000 -0.002860 0.27338 0.00000 2.80874 0.006246 -0.000000 0.002724 18.68704 0.00000 6.53542 -0.006246 -0.000000 -0.002724 10.92047 0.00000 7.03263 -0.010017 -0.000000 -0.012858 8.03996 0.00000 2.31153 0.010017 -0.000000 0.012858 9.40956 0.00000 7.40670 0.008985 -0.000000 -0.014416 9.55086 0.00000 1.93745 -0.008985 -0.000000 0.014416 4.26135 2.44810 6.84627 -0.002913 -0.000160 -0.001970 14.69908 2.44810 2.49789 0.002913 -0.000160 0.001970 24.63760 5.57282 2.39610 0.002913 0.000160 0.001970 14.19987 5.57282 6.74449 -0.002913 0.000160 -0.001970 3.11226 1.93933 5.88113 -0.001132 -0.013123 -0.001685 15.84817 1.93933 3.46303 0.001132 -0.013123 0.001685 25.78669 6.08159 3.36125 0.001132 0.013123 0.001685 13.05078 6.08159 5.77935 -0.001132 0.013123 -0.001685 21.30495 5.79544 1.06557 -0.011072 0.007581 0.002699 17.53252 5.79544 8.07502 0.011072 0.007581 -0.002699 7.59400 2.22548 8.17680 0.011072 -0.007581 -0.002699 11.36643 2.22548 1.16736 -0.011072 -0.007581 0.002699 20.58581 6.28067 2.35293 0.003177 0.002480 -0.001436 18.25165 6.28067 6.78766 -0.003177 0.002480 0.001436 8.31313 1.74025 6.88944 -0.003177 -0.002480 0.001436 10.64729 1.74025 2.45472 0.003177 -0.002480 -0.001436 20.48523 2.19489 5.47329 -0.001696 0.011480 -0.017879 18.35224 2.19489 3.66730 0.001696 0.011480 0.017879 8.41372 5.82603 3.76909 0.001696 -0.011480 0.017879 10.54671 5.82603 5.57507 -0.001696 -0.011480 -0.017879 20.21446 1.70364 6.94642 -0.001138 0.000363 -0.009656 18.62301 1.70364 2.19417 0.001138 0.000363 0.009656 8.68449 6.31728 2.29595 0.001138 -0.000363 0.009656 10.27594 6.31728 7.04821 -0.001138 -0.000363 -0.009656 3.69579 2.01327 3.10593 -0.007264 0.002421 0.003480 15.26464 2.01327 6.23823 0.007264 0.002421 -0.003480 25.20316 6.00765 6.13644 0.007264 -0.002421 -0.003480 13.63431 6.00765 3.00415 -0.007264 -0.002421 0.003480 22.64288 3.20078 2.50816 0.005530 0.000503 0.004019 16.19459 3.20078 6.63244 -0.005530 0.000503 -0.004019 6.25607 4.82014 6.73422 -0.005530 -0.000503 -0.004019 12.70436 4.82014 2.60994 0.005530 -0.000503 0.004019 13.23114 0.00000 7.60170 -0.010662 -0.000000 0.000371 5.72928 0.00000 1.74245 0.010662 -0.000000 -0.000371 12.26410 0.00000 8.88445 0.000507 -0.000000 -0.036859 6.69633 0.00000 0.45971 -0.000507 -0.000000 0.036859 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4069812267 eV energy without entropy= -689.4069812267 energy(sigma->0) = -689.40698123 d Force = 0.1695234E-04[-0.104E-04, 0.443E-04] d Energy = 0.9690108E-05 0.726E-05 d Force = 0.4106403E+00[ 0.411E+00, 0.411E+00] d Ewald = 0.3551934E+00 0.554E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7804854E-03 (-0.2034627E-02) number of electron 559.9999989 magnetization augmentation part 35.1081578 magnetization free energy = -0.676999690070E+03 energy without entropy= -0.676999690070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3498325E-04 (-0.5113716E-04) number of electron 559.9999989 magnetization augmentation part 35.1070456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.676999725054E+03 energy without entropy= -0.676999725054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4119494E-05 (-0.1732896E-05) number of electron 559.9999989 magnetization augmentation part 35.1070456 magnetization free energy = -0.676999720934E+03 energy without entropy= -0.676999720934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-75.0500 86 -75.0500 87 -38.7045 88 -38.7045 89 -39.0964 90 -39.0964 91 -38.0080 92 -38.0080 93 -38.9385 94 -38.9385 95 -38.2250 96 -38.2250 97 -38.2250 98 -38.2250 99 -38.5476 100 -38.5476 101 -38.5476 102 -38.5476 103 -38.2185 104 -38.2185 105 -38.2185 106 -38.2185 107 -38.4674 108 -38.4674 109 -38.4674 110 -38.4674 111 -39.0819 112 -39.0819 113 -39.0819 114 -39.0819 115 -38.8047 116 -38.8047 117 -38.8047 118 -38.8047 119 -38.5909 120 -38.5909 121 -38.5909 122 -38.5909 123 -38.4358 124 -38.4357 125 -38.4358 126 -38.4357 127 -38.5608 128 -38.5608 129 -38.7210 130 -38.7210 E-fermi : -0.2213 XC(G=0): -8.5555 alpha+bet : -7.7469 Fermi energy: -0.2213132347 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1872 2.00000 2 -28.1872 2.00000 3 -27.8344 2.00000 4 -27.8343 2.00000 5 -27.7481 2.00000 6 -27.7481 2.00000 7 -27.7419 2.00000 8 -27.7418 2.00000 9 -23.5485 2.00000 10 -23.5396 2.00000 11 -23.4824 2.00000 12 -23.4794 2.00000 13 -23.2397 2.00000 14 -23.2341 2.00000 15 -23.1796 2.00000 16 -23.1751 2.00000 17 -20.0965 2.00000 18 -20.0655 2.00000 19 -20.0449 2.00000 20 -20.0132 2.00000 21 -19.9137 2.00000 22 -19.8923 2.00000 23 -19.8746 2.00000 24 -19.8718 2.00000 25 -19.8355 2.00000 26 -19.8133 2.00000 27 -19.7766 2.00000 28 -19.7748 2.00000 29 -19.6925 2.00000 30 -19.6888 2.00000 31 -19.6657 2.00000 32 -19.6554 2.00000 33 -19.6520 2.00000 34 -19.6352 2.00000 35 -19.6252 2.00000 36 -19.6197 2.00000 37 -19.4028 2.00000 38 -19.3629 2.00000 39 -19.3580 2.00000 40 -19.3470 2.00000 41 -19.3113 2.00000 42 -19.3104 2.00000 43 -19.2869 2.00000 44 -19.2833 2.00000 45 -19.2683 2.00000 46 -19.2649 2.00000 47 -19.2135 2.00000 48 -19.2067 2.00000 49 -19.1837 2.00000 50 -19.1434 2.00000 51 -19.0869 2.00000 52 -19.0611 2.00000 53 -19.0550 2.00000 54 -19.0482 2.00000 55 -19.0013 2.00000 56 -18.9980 2.00000 57 -18.9950 2.00000 58 -18.9842 2.00000 59 -18.9466 2.00000 60 -18.9266 2.00000 61 -18.8899 2.00000 62 -18.8664 2.00000 63 -13.5168 2.00000 64 -13.5155 2.00000 65 -12.9773 2.00000 66 -12.9722 2.00000 67 -12.8956 2.00000 68 -12.8934 2.00000 69 -12.8415 2.00000 70 -12.8387 2.00000 71 -11.6893 2.00000 72 -11.6893 2.00000 73 -11.6893 2.00000 74 -11.6874 2.00000 75 -11.6619 2.00000 76 -11.6618 2.00000 77 -11.3701 2.00000 78 -11.3649 2.00000 79 -11.3408 2.00000 80 -11.3389 2.00000 81 -11.3359 2.00000 82 -11.3336 2.00000 83 -11.3186 2.00000 84 -11.3170 2.00000 85 -11.2918 2.00000 86 -11.2892 2.00000 87 -11.2638 2.00000 88 -11.2597 2.00000 89 -11.2376 2.00000 90 -11.2345 2.00000 91 -11.2335 2.00000 92 -11.2323 2.00000 93 -11.2225 2.00000 94 -11.2204 2.00000 95 -9.5864 2.00000 96 -9.4159 2.00000 97 -9.3809 2.00000 98 -9.2152 2.00000 99 -9.2130 2.00000 100 -8.9790 2.00000 101 -8.9709 2.00000 102 -8.8215 2.00000 103 -8.1418 2.00000 104 -7.9982 2.00000 105 -7.9453 2.00000 106 -7.8472 2.00000 107 -7.8431 2.00000 108 -7.8106 2.00000 109 -7.7633 2.00000 110 -7.7360 2.00000 111 -7.7288 2.00000 112 -7.6441 2.00000 113 -7.6218 2.00000 114 -7.5895 2.00000 115 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1.70372 6.94617 -0.000398 -0.000901 -0.008075 18.62284 1.70372 2.19487 0.000398 -0.000901 0.008075 8.68412 6.31734 2.29655 0.000398 0.000901 0.008075 10.27679 6.31734 7.04785 -0.000398 0.000901 -0.008075 3.69560 2.01323 3.10624 -0.006561 0.000962 0.003294 15.26531 2.01323 6.23815 0.006561 0.000962 -0.003294 25.20403 6.00782 6.13648 0.006561 -0.000962 -0.003294 13.63432 6.00782 3.00457 -0.006561 -0.000962 0.003294 22.64344 3.20081 2.50857 0.001825 0.001724 0.001873 16.19491 3.20081 6.63247 -0.001825 0.001724 -0.001873 6.25619 4.82025 6.73415 -0.001825 -0.001724 -0.001873 12.70472 4.82025 2.61025 0.001825 -0.001724 0.001873 13.23151 0.00000 7.60167 -0.002412 -0.000000 -0.001004 5.72939 0.00000 1.74273 0.002412 -0.000000 0.001004 12.26465 0.00000 8.88416 0.000709 -0.000000 -0.020304 6.69626 0.00000 0.46024 -0.000709 -0.000000 0.020304 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4072334655 eV energy without entropy= -689.4072334655 energy(sigma->0) = -689.40723347 d Force = 0.2405680E-03[ 0.194E-03, 0.287E-03] d Energy = 0.2522387E-03-0.117E-04 d Force = 0.4905434E+00[ 0.490E+00, 0.491E+00] d Ewald = 0.2290997E+00 0.261E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000252 1 .order -0.000249 -0.000295 -0.000203 (g-gl).g = 0.149E-02 g.g = 0.152E-02 gl.gl = 0.125E-02 g(Force) = 0.146E-02 g(Stress)= 0.633E-04 ortho = 0.473E-04 gamma = 1.18468 trial = 0.18721 opt step = 0.59739 (harmonic = 0.59739) maximal distance =0.00213667 next E = -689.407452 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1321912E-02 (-0.9616154E-02) number of electron 559.9999988 magnetization augmentation part 35.1093859 magnetization free energy = -0.677001046965E+03 energy without entropy= -0.677001046965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1472370E-03 (-0.2316236E-03) number of electron 559.9999988 magnetization augmentation part 35.1069315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0609 1.0609 free energy = -0.677001194203E+03 energy without entropy= -0.677001194203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1795915E-04 (-0.9624851E-05) number of electron 559.9999988 magnetization augmentation part 35.1056765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 1.0656 1.6822 free energy = -0.677001176243E+03 energy without entropy= -0.677001176243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.5079310E-05 (-0.3045749E-05) number of electron 559.9999988 magnetization augmentation part 35.1056765 magnetization free energy = -0.677001171164E+03 energy without entropy= -0.677001171164E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4713 2 -35.4713 3 -35.0989 4 -35.0989 5 -35.0175 6 -35.0175 7 -35.0175 8 -35.0175 9 -39.1070 10 -39.1469 11 -39.0264 12 -39.0264 13 -39.0180 14 -39.0180 15 -39.0180 16 -39.0180 17 -95.1234 18 -95.1234 19 -95.1234 20 -95.1234 21 -94.8293 22 -94.8293 23 -94.8293 24 -94.8293 25 -93.8562 26 -93.8562 27 -93.3093 28 -93.3093 29 -93.2192 30 -93.2192 31 -93.2192 32 -93.2192 33 -74.3890 34 -74.3890 35 -74.3890 36 -74.3890 37 -74.6188 38 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3.20088 6.63255 0.006653 0.004301 0.002984 6.25645 4.82048 6.73399 0.006653 -0.004301 0.002984 12.70551 4.82048 2.61093 -0.006653 -0.004301 -0.002984 13.23232 0.00000 7.60158 0.016031 -0.000000 -0.004314 5.72964 0.00000 1.74334 -0.016031 -0.000000 0.004314 12.26585 0.00000 8.88352 0.001559 -0.000000 0.015223 6.69611 0.00000 0.46140 -0.001559 -0.000000 -0.015223 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4074514773 eV energy without entropy= -689.4074514773 energy(sigma->0) = -689.40745148 d Force = 0.1911522E-03[-0.423E-04, 0.425E-03] d Energy = 0.2180119E-03-0.269E-04 d Force = 0.1074432E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.5016132E+00 0.573E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1334291E-02 (-0.2609585E-02) number of electron 559.9999988 magnetization augmentation part 35.1069084 magnetization free energy = -0.677002510534E+03 energy without entropy= -0.677002510534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4242748E-04 (-0.6455463E-04) number of electron 559.9999988 magnetization augmentation part 35.1045757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 1.1870 free energy = -0.677002552962E+03 energy without entropy= -0.677002552962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.5642214E-05 (-0.1782858E-05) number of electron 559.9999988 magnetization augmentation part 35.1045757 magnetization free energy = -0.677002547319E+03 energy without entropy= -0.677002547319E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.022 0.000 0.014 0.022 0.000 0.000 0.001 -0.000 0.000 -0.006 0.210 0.000 0.072 0.008 0.000 -0.063 0.003 0.000 0.000 -0.000 -0.001 0.001 0.000 0.000 3.228 0.000 0.000 -1.224 0.000 0.000 0.031 0.006 0.000 0.000 0.000 -0.013 0.072 0.000 3.090 -0.036 0.000 -1.114 0.037 0.000 0.000 0.030 -0.014 -0.005 -0.022 0.008 0.000 -0.036 3.244 0.000 0.037 -1.248 0.000 0.000 -0.017 -0.010 -0.010 0.000 0.000 -1.224 0.000 0.000 1.232 0.000 0.000 -0.025 -0.006 0.000 0.000 0.000 0.014 -0.063 0.000 -1.114 0.037 0.000 1.149 -0.039 0.000 0.000 -0.024 0.014 0.004 0.022 0.003 0.000 0.037 -1.248 0.000 -0.039 1.264 0.000 0.000 0.013 0.009 0.011 0.000 0.000 0.031 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.017 0.000 -0.024 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2930314 Edisp (eV): -12.40512 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.23062 1135.23062 1135.23062 Ewald -5209.84353 -8250.46437 -7174.50649 -0.00000 0.00000 391.70152 Hartree 6001.18192 3953.29639 4397.48321 -0.00000 -0.00002 271.63537 E(xc) -2508.62476 -2513.37553 -2509.74420 0.00008 0.00000 1.14752 Local -9049.95298 -4182.17108 -5486.59037 0.00065 0.00001 -644.95290 n-local -685.38592 -694.51375 -685.23398 0.00423 -0.00166 -2.23115 augment 157.02517 170.82235 155.98346 -0.00020 -0.00003 -0.47587 Kinetic 10174.41155 10396.14766 10181.03442 0.06647 -0.00059 -17.22990 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98579 -15.02247 -13.64845 -0.00000 0.00000 0.43632 ------------------------------------------------------------------------------------- Total 0.05627 -0.05018 0.00822 0.00000 0.00000 0.03092 in kB 0.05927 -0.05286 0.00866 0.00000 0.00000 0.03257 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 1521.04 direct lattice vectors reciprocal lattice vectors 19.879191756 0.000000000 -0.202577026 0.050353096 -0.062332132 0.004831977 9.939595878 8.021545007 -0.101288513 0.000000000 0.124664263 0.000000000 -0.916237219 0.000000000 9.547929518 0.001068334 0.000000000 0.104837268 length of vectors 19.880223900 12.773057969 9.591790694 0.080275008 0.124664263 0.104842711 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.000000 -0.012687 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4076638894 eV energy without entropy= -689.4076638894 energy(sigma->0) = -689.40766389 d Force = 0.1989613E-03[ 0.166E-03, 0.232E-03] d Energy = 0.2124120E-03-0.135E-04 d Force = 0.9501486E+00[ 0.950E+00, 0.950E+00] d Ewald = 0.4224681E+00 0.528E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000212 1 .order -0.000208 -0.000247 -0.000168 (g-gl).g = 0.110E-02 g.g = 0.965E-03 gl.gl = 0.152E-02 g(Force) = 0.936E-03 g(Stress)= 0.289E-04 ortho =-0.644E-04 gamma = 0.72395 trial = 0.26924 opt step = 0.84444 (harmonic = 0.84444) maximal distance =0.00235186 next E = -689.407839 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2475817E-02 (-0.1182261E-01) number of electron 559.9999989 magnetization augmentation part 35.1056526 magnetization free energy = -0.677005028779E+03 energy without entropy= -0.677005028779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1880944E-03 (-0.2856461E-03) number of electron 559.9999989 magnetization augmentation part 35.1006822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 1.1849 free energy = -0.677005216873E+03 energy without entropy= -0.677005216873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2468026E-04 (-0.9367056E-05) number of electron 559.9999989 magnetization augmentation part 35.0987528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 1.0526 2.0209 free energy = -0.677005192193E+03 energy without entropy= -0.677005192193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3556575E-05 (-0.3589721E-05) number of electron 559.9999989 magnetization augmentation part 35.0987528 magnetization free energy = -0.677005188636E+03 energy without entropy= -0.677005188636E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4740 2 -35.4740 3 -35.0981 4 -35.0981 5 -35.0178 6 -35.0178 7 -35.0178 8 -35.0178 9 -39.1098 10 -39.1435 11 -39.0279 12 -39.0279 13 -39.0208 14 -39.0208 15 -39.0208 16 -39.0208 17 -95.1284 18 -95.1284 19 -95.1284 20 -95.1284 21 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3.08247 7.89612 -0.001218 0.002088 -0.003787 9.48254 0.00000 4.67314 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.51227 4.01098 4.72362 0.000000 0.000000 0.000000 14.45281 4.01098 4.62266 0.000000 0.000000 0.000000 19.68970 4.01622 2.15033 -0.007315 -0.004844 -0.010220 19.15647 4.01622 6.99402 0.007315 -0.004844 0.010220 9.21592 4.00574 7.09498 0.007315 0.004844 0.010220 9.74916 4.00574 2.25129 -0.007315 0.004844 -0.010220 21.31747 5.27858 4.72209 0.019468 0.005753 0.011581 17.52870 5.27858 4.42226 -0.019468 0.005753 -0.011581 7.58816 2.74338 4.52322 -0.019468 -0.005753 -0.011581 11.37692 2.74338 4.82306 0.019468 -0.005753 0.011581 17.03405 2.74871 9.25017 -0.004134 -0.012400 0.001092 21.81212 2.74871 -0.10582 0.004134 -0.012400 -0.001092 11.87158 5.27325 -0.00486 0.004134 0.012400 -0.001092 7.09350 5.27325 9.35113 -0.004134 0.012400 0.001092 3.89260 0.00000 2.56236 -0.000152 0.000000 0.001748 15.07248 0.00000 6.78391 0.000152 0.000000 -0.001748 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-0.003942 25.21096 6.00900 6.13708 0.002030 0.001079 -0.003942 13.63520 6.00900 3.00727 -0.002030 0.001079 0.003942 22.64795 3.20122 2.51111 0.010778 0.001970 0.006212 16.19822 3.20122 6.63324 -0.010778 0.001970 -0.006212 6.25767 4.82074 6.73420 -0.010778 -0.001970 -0.006212 12.70741 4.82074 2.61208 0.010778 -0.001970 0.006212 13.23528 0.00000 7.60172 0.002545 0.000000 -0.002888 5.72980 0.00000 1.74456 -0.002545 0.000000 0.002888 12.26874 0.00000 8.88367 -0.000823 0.000000 0.006371 6.69634 0.00000 0.46261 0.000823 0.000000 -0.006371 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4078179767 eV energy without entropy= -689.4078179767 energy(sigma->0) = -689.40781798 d Force = 0.1607942E-03[-0.331E-04, 0.355E-03] d Energy = 0.1540873E-03 0.671E-05 d Force = 0.2028859E+01[ 0.203E+01, 0.203E+01] d Ewald = 0.9014573E+00 0.113E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.5937590E-03 (-0.6391003E-03) number of electron 559.9999989 magnetization augmentation part 35.0996016 magnetization free energy = -0.677004598434E+03 energy without entropy= -0.677004598434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8490366E-05 (-0.1544088E-04) number of electron 559.9999989 magnetization augmentation part 35.1009721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 1.1782 free energy = -0.677004606924E+03 energy without entropy= -0.677004606924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.2641522E-05 (-0.4897956E-06) number of electron 559.9999989 magnetization augmentation part 35.1009721 magnetization free energy = -0.677004604283E+03 energy without entropy= -0.677004604283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4738 2 -35.4738 3 -35.0976 4 -35.0976 5 -35.0174 6 -35.0174 7 -35.0174 8 -35.0174 9 -39.1099 10 -39.1429 11 -39.0276 12 -39.0276 13 -39.0205 14 -39.0205 15 -39.0205 16 -39.0205 17 -95.1279 18 -95.1279 19 -95.1279 20 -95.1279 21 -94.8293 22 -94.8293 23 -94.8293 24 -94.8293 25 -93.8572 26 -93.8572 27 -93.3108 28 -93.3108 29 -93.2195 30 -93.2195 31 -93.2195 32 -93.2195 33 -74.3911 34 -74.3911 35 -74.3911 36 -74.3911 37 -74.6259 38 -74.6259 39 -74.6259 40 -74.6259 41 -74.6035 42 -74.6035 43 -74.6035 44 -74.6035 45 -74.8052 46 -74.8052 47 -74.8052 48 -74.8052 49 -74.5533 50 -74.5533 51 -74.5533 52 -74.5533 53 -74.4862 54 -74.4862 55 -74.4862 56 -74.4862 57 -74.6923 58 -74.6923 59 -74.6923 60 -74.6923 61 -74.1555 62 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0.107E-13 0.813E-11 0.323E-10 -.111E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42949 0.00000 3.86944 0.002183 -0.000000 -0.004074 5.53510 0.00000 5.47662 -0.002183 -0.000000 0.004074 2.94010 0.00000 8.86467 -0.003097 -0.000000 0.003142 16.02449 0.00000 0.48139 0.003097 -0.000000 -0.003142 22.99320 4.93944 7.79497 -0.001554 -0.001963 -0.003440 15.85203 4.93944 1.34901 0.001554 -0.001963 0.003440 5.91171 3.08242 1.45005 0.001554 0.001963 0.003440 13.05288 3.08242 7.89601 -0.001554 0.001963 -0.003440 9.48229 0.00000 4.67303 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51213 4.01093 4.72355 -0.000000 -0.000000 0.000000 14.45245 4.01093 4.62251 -0.000000 -0.000000 0.000000 19.68931 4.01609 2.15012 -0.007483 -0.004040 -0.009867 19.15592 4.01609 6.99386 0.007483 -0.004040 0.009867 9.21560 4.00577 7.09490 0.007483 0.004040 0.009867 9.74899 4.00577 2.25116 -0.007483 0.004040 -0.009867 21.31706 5.27854 4.72194 0.015973 0.003072 0.010779 17.52817 5.27854 4.42205 -0.015973 0.003072 -0.010779 7.58785 2.74332 4.52309 -0.015973 -0.003072 -0.010779 11.37674 2.74332 4.82298 0.015973 -0.003072 0.010779 17.03360 2.74863 9.25000 -0.000560 -0.009988 0.000742 21.81163 2.74863 -0.10602 0.000560 -0.009988 -0.000742 11.87131 5.27323 -0.00498 0.000560 0.009988 -0.000742 7.09328 5.27323 9.35104 -0.000560 0.009988 0.000742 3.89261 0.00000 2.56219 -0.000645 -0.000000 0.002457 15.07197 0.00000 6.78388 0.000645 -0.000000 -0.002457 2.25671 0.00000 5.78499 -0.000068 -0.000000 0.005001 16.70788 0.00000 3.56107 0.000068 -0.000000 -0.005001 23.40525 6.23244 1.03930 -0.004051 0.000811 -0.002650 15.43999 6.23244 8.10468 0.004051 0.000811 0.002650 5.49966 1.78942 8.20572 0.004051 -0.000811 0.002650 13.46492 1.78942 1.14034 -0.004051 -0.000811 -0.002650 20.42880 3.86389 8.57658 0.001938 -0.003020 -0.001337 18.41643 3.86389 0.56741 -0.001938 -0.003020 0.001337 8.47611 4.15797 0.66844 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0.003240 12.26828 0.00000 8.88364 -0.000285 -0.000000 0.007883 6.69630 0.00000 0.46242 0.000285 -0.000000 -0.007883 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4078130463 eV energy without entropy= -689.4078130463 energy(sigma->0) = -689.40781305 d Force =-0.5991599E-05[-0.197E-04, 0.770E-05] d Energy =-0.4930330E-05-0.106E-05 d Force =-0.4723884E+00[-0.472E+00,-0.472E+00] d Ewald =-0.2098126E+00-0.263E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4661325E-03 (-0.2081945E-02) number of electron 559.9999989 magnetization augmentation part 35.1023704 magnetization free energy = -0.677005073057E+03 energy without entropy= -0.677005073057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4282335E-04 (-0.4826515E-04) number of electron 559.9999989 magnetization augmentation part 35.1015505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 0.9376 free energy = -0.677005115880E+03 energy without entropy= -0.677005115880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2501118E-05 (-0.7962949E-06) number of electron 559.9999989 magnetization augmentation part 35.1015505 magnetization free energy = -0.677005113379E+03 energy without entropy= -0.677005113379E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4745 2 -35.4745 3 -35.0980 4 -35.0980 5 -35.0180 6 -35.0180 7 -35.0180 8 -35.0180 9 -39.1099 10 -39.1436 11 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3.19032 -0.008672 -0.000216 -0.003953 15.35807 2.99530 6.15595 0.008672 -0.000216 0.003953 25.29851 5.02658 6.05502 0.008672 0.000216 0.003953 13.54730 5.02658 3.08939 -0.008672 0.000216 -0.003953 12.28921 0.00000 7.90273 0.002635 0.000000 -0.006119 6.67571 0.00000 1.44354 -0.002635 0.000000 0.006119 1.68767 0.00000 2.13993 -0.011340 -0.000000 -0.006689 17.27725 0.00000 7.20634 0.011340 0.000000 0.006689 0.27443 0.00000 2.80868 -0.005245 -0.000000 0.003423 18.69049 0.00000 6.53758 0.005245 0.000000 -0.003423 10.92440 0.00000 7.03217 0.000496 0.000000 -0.003781 8.04053 0.00000 2.31410 -0.000496 -0.000000 0.003781 9.41390 0.00000 7.40788 0.006567 0.000000 -0.008153 9.55102 0.00000 1.93839 -0.006567 0.000000 0.008153 4.26384 2.44749 6.84730 0.003535 -0.000643 0.006403 14.70108 2.44749 2.49897 -0.003535 -0.000643 -0.006403 24.64153 5.57439 2.39803 -0.003535 0.000643 -0.006403 14.20429 5.57439 6.74637 0.003535 0.000643 0.006403 3.11461 1.93823 5.88263 0.008057 0.005829 0.003148 15.85031 1.93823 3.46364 -0.008057 0.005829 -0.003148 25.79076 6.08366 3.36271 -0.008057 -0.005829 -0.003148 13.05506 6.08366 5.78169 0.008057 -0.005829 0.003148 21.30811 5.79744 1.06673 -0.003967 0.001240 -0.008262 17.53770 5.79744 8.07768 0.003967 0.001240 0.008262 7.59725 2.22444 8.17861 0.003967 -0.001240 0.008262 11.36767 2.22444 1.16766 -0.003967 -0.001240 -0.008262 20.59062 6.28223 2.35372 -0.005432 -0.001564 -0.002883 18.25519 6.28223 6.79068 0.005432 -0.001564 0.002883 8.31474 1.73965 6.89161 0.005432 0.001564 0.002883 10.65018 1.73965 2.45466 -0.005432 0.001564 -0.002883 20.48682 2.19878 5.47049 0.001637 0.006782 -0.010315 18.35899 2.19878 3.67391 -0.001637 0.006782 0.010315 8.41854 5.82310 3.77484 -0.001637 -0.006782 0.010315 10.54638 5.82310 5.57142 0.001637 -0.006782 -0.010315 20.22292 1.70406 6.94481 0.001060 -0.000414 -0.012609 18.62289 1.70406 2.19959 -0.001060 -0.000414 0.012609 8.68244 6.31782 2.30052 -0.001060 0.000414 0.012609 10.28248 6.31782 7.04574 0.001060 0.000414 -0.012609 3.69448 2.01289 3.10836 -0.001972 -0.000451 0.003819 15.27044 2.01289 6.23791 0.001972 -0.000451 -0.003819 25.21088 6.00899 6.13698 0.001972 0.000451 -0.003819 13.63493 6.00899 3.00742 -0.001972 0.000451 0.003819 22.64780 3.20122 2.51124 0.005908 0.003174 0.003455 16.19802 3.20122 6.63316 -0.005908 0.003174 -0.003455 6.25757 4.82067 6.73409 -0.005908 -0.003174 -0.003455 12.70735 4.82067 2.61218 0.005908 -0.003174 0.003455 13.23529 0.00000 7.60159 0.001046 0.000000 -0.003219 5.72963 0.00000 1.74468 -0.001046 0.000000 0.003219 12.26872 0.00000 8.88361 -0.001281 0.000000 -0.001465 6.69620 0.00000 0.46266 0.001281 -0.000000 0.001465 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4080399131 eV energy without entropy= -689.4080399131 energy(sigma->0) = -689.40803991 d Force = 0.2275558E-03[ 0.207E-03, 0.248E-03] d Energy = 0.2268667E-03 0.689E-06 d Force =-0.3489298E+00[-0.349E+00,-0.349E+00] d Ewald =-0.4325819E+00 0.837E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000227 1 .order -0.000222 -0.000241 -0.000203 (g-gl).g = 0.131E-02 g.g = 0.140E-02 gl.gl = 0.965E-03 g(Force) = 0.130E-02 g(Stress)= 0.106E-03 ortho = 0.391E-04 gamma = 1.35714 trial = 0.16557 opt step = 0.66228 (harmonic = 1.03241) maximal distance =0.00289661 next E = -689.408565 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9348917E-03 (-0.1847895E-01) number of electron 559.9999989 magnetization augmentation part 35.1044573 magnetization free energy = -0.677006050772E+03 energy without entropy= -0.677006050772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3603635E-03 (-0.4134442E-03) number of electron 559.9999989 magnetization augmentation part 35.1023392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 0.9621 free energy = -0.677006411135E+03 energy without entropy= -0.677006411135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2031631E-04 (-0.8331533E-05) number of electron 559.9999989 magnetization augmentation part 35.1021536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 1.0640 1.9117 free energy = -0.677006390819E+03 energy without entropy= -0.677006390819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3847854E-05 (-0.5331658E-05) number of electron 559.9999989 magnetization augmentation part 35.1021536 magnetization free energy = -0.677006386971E+03 energy without entropy= -0.677006386971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4758 2 -35.4758 3 -35.0972 4 -35.0972 5 -35.0186 6 -35.0186 7 -35.0186 8 -35.0186 9 -39.1087 10 -39.1463 11 -39.0307 12 -39.0307 13 -39.0190 14 -39.0190 15 -39.0190 16 -39.0190 17 -95.1270 18 -95.1270 19 -95.1270 20 -95.1270 21 -94.8273 22 -94.8273 23 -94.8273 24 -94.8273 25 -93.8580 26 -93.8580 27 -93.3101 28 -93.3101 29 -93.2205 30 -93.2205 31 -93.2205 32 -93.2205 33 -74.3893 34 -74.3893 35 -74.3893 36 -74.3893 37 -74.6223 38 -74.6223 39 -74.6223 40 -74.6223 41 -74.6055 42 -74.6055 43 -74.6055 44 -74.6055 45 -74.8023 46 -74.8023 47 -74.8023 48 -74.8023 49 -74.5537 50 -74.5537 51 -74.5537 52 -74.5537 53 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alpha+bet : -7.7440 Fermi energy: -0.2281162419 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1935 2.00000 2 -28.1935 2.00000 3 -27.8332 2.00000 4 -27.8332 2.00000 5 -27.7494 2.00000 6 -27.7494 2.00000 7 -27.7433 2.00000 8 -27.7432 2.00000 9 -23.5491 2.00000 10 -23.5402 2.00000 11 -23.4828 2.00000 12 -23.4798 2.00000 13 -23.2289 2.00000 14 -23.2233 2.00000 15 -23.1691 2.00000 16 -23.1646 2.00000 17 -20.0971 2.00000 18 -20.0652 2.00000 19 -20.0461 2.00000 20 -20.0132 2.00000 21 -19.9155 2.00000 22 -19.8940 2.00000 23 -19.8784 2.00000 24 -19.8760 2.00000 25 -19.8380 2.00000 26 -19.8156 2.00000 27 -19.7807 2.00000 28 -19.7789 2.00000 29 -19.6966 2.00000 30 -19.6930 2.00000 31 -19.6694 2.00000 32 -19.6597 2.00000 33 -19.6551 2.00000 34 -19.6393 2.00000 35 -19.6295 2.00000 36 -19.6242 2.00000 37 -19.4054 2.00000 38 -19.3669 2.00000 39 -19.3595 2.00000 40 -19.3498 2.00000 41 -19.3146 2.00000 42 -19.3136 2.00000 43 -19.2907 2.00000 44 -19.2874 2.00000 45 -19.2715 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2.00000 96 -9.4225 2.00000 97 -9.3872 2.00000 98 -9.2201 2.00000 99 -9.2127 2.00000 100 -8.9776 2.00000 101 -8.9690 2.00000 102 -8.8203 2.00000 103 -8.1453 2.00000 104 -7.9976 2.00000 105 -7.9548 2.00000 106 -7.8516 2.00000 107 -7.8441 2.00000 108 -7.8117 2.00000 109 -7.7621 2.00000 110 -7.7346 2.00000 111 -7.7307 2.00000 112 -7.6444 2.00000 113 -7.6223 2.00000 114 -7.5898 2.00000 115 -7.5884 2.00000 116 -7.5660 2.00000 117 -7.5233 2.00000 118 -7.4843 2.00000 119 -7.4519 2.00000 120 -7.4396 2.00000 121 -7.3807 2.00000 122 -7.3026 2.00000 123 -7.2965 2.00000 124 -7.1894 2.00000 125 -7.1196 2.00000 126 -7.1010 2.00000 127 -7.0815 2.00000 128 -6.9930 2.00000 129 -6.9028 2.00000 130 -6.8610 2.00000 131 -6.7684 2.00000 132 -6.7618 2.00000 133 -6.7348 2.00000 134 -6.7074 2.00000 135 -6.6666 2.00000 136 -6.6283 2.00000 137 -6.5005 2.00000 138 -6.4989 2.00000 139 -6.4931 2.00000 140 -6.3733 2.00000 141 -6.3507 2.00000 142 -6.3455 2.00000 143 -6.2271 2.00000 144 -6.2188 2.00000 145 -6.0666 2.00000 146 -6.0638 2.00000 147 -5.8773 2.00000 148 -5.8374 2.00000 149 -5.4888 2.00000 150 -5.4540 2.00000 151 -5.3124 2.00000 152 -5.2914 2.00000 153 -5.0858 2.00000 154 -5.0200 2.00000 155 -5.0151 2.00000 156 -4.9766 2.00000 157 -4.9493 2.00000 158 -4.8069 2.00000 159 -4.7080 2.00000 160 -4.6982 2.00000 161 -4.6931 2.00000 162 -4.5942 2.00000 163 -4.5749 2.00000 164 -4.5348 2.00000 165 -4.4720 2.00000 166 -4.4412 2.00000 167 -4.2858 2.00000 168 -4.2717 2.00000 169 -3.9347 2.00000 170 -3.8504 2.00000 171 -3.8243 2.00000 172 -3.7892 2.00000 173 -3.7491 2.00000 174 -3.7198 2.00000 175 -3.6447 2.00000 176 -3.6084 2.00000 177 -3.6020 2.00000 178 -3.5634 2.00000 179 -3.5294 2.00000 180 -3.4773 2.00000 181 -3.3888 2.00000 182 -3.3712 2.00000 183 -3.3649 2.00000 184 -3.3639 2.00000 185 -3.3251 2.00000 186 -3.3050 2.00000 187 -3.2867 2.00000 188 -3.2504 2.00000 189 -3.2454 2.00000 190 -3.2202 2.00000 191 -3.1722 2.00000 192 -3.1165 2.00000 193 -3.1002 2.00000 194 -3.0828 2.00000 195 -3.0367 2.00000 196 -2.9704 2.00000 197 -2.9534 2.00000 198 -2.9470 2.00000 199 -2.9281 2.00000 200 -2.8735 2.00000 201 -2.8579 2.00000 202 -2.7930 2.00000 203 -2.7143 2.00000 204 -2.7123 2.00000 205 -2.6982 2.00000 206 -2.6655 2.00000 207 -2.6532 2.00000 208 -2.6372 2.00000 209 -2.5255 2.00000 210 -2.5078 2.00000 211 -2.4307 2.00000 212 -2.3918 2.00000 213 -2.3884 2.00000 214 -2.3842 2.00000 215 -2.3380 2.00000 216 -2.3183 2.00000 217 -2.3031 2.00000 218 -2.2383 2.00000 219 -2.2204 2.00000 220 -2.1422 2.00000 221 -2.0729 2.00000 222 -2.0670 2.00000 223 -2.0498 2.00000 224 -1.9184 2.00000 225 -1.9170 2.00000 226 -1.9013 2.00000 227 -1.8869 2.00000 228 -1.8670 2.00000 229 -1.6813 2.00000 230 -1.6765 2.00000 231 -1.6698 2.00000 232 -1.6553 2.00000 233 -1.6194 2.00000 234 -1.6119 2.00000 235 -1.5498 2.00000 236 -1.5158 2.00000 237 -1.4241 2.00000 238 -1.4148 2.00000 239 -1.4052 2.00000 240 -1.3479 2.00000 241 -1.3143 2.00000 242 -1.3040 2.00000 243 -1.3014 2.00000 244 -1.2972 2.00000 245 -1.2576 2.00000 246 -1.2153 2.00000 247 -1.2079 2.00000 248 -1.1892 2.00000 249 -1.1817 2.00000 250 -1.1669 2.00000 251 -1.1341 2.00000 252 -1.0975 2.00000 253 -1.0846 2.00000 254 -1.0735 2.00000 255 -1.0638 2.00000 256 -1.0491 2.00000 257 -1.0321 2.00000 258 -1.0192 2.00000 259 -0.9987 2.00000 260 -0.9895 2.00000 261 -0.9808 2.00000 262 -0.9711 2.00000 263 -0.9684 2.00000 264 -0.9681 2.00000 265 -0.9518 2.00000 266 -0.9399 2.00000 267 -0.8854 2.00000 268 -0.8800 2.00000 269 -0.8542 2.00000 270 -0.8332 2.00000 271 -0.7918 2.00000 272 -0.7915 2.00000 273 -0.7890 2.00000 274 -0.7600 2.00000 275 -0.6879 2.00000 276 -0.6813 2.00000 277 -0.6789 2.00000 278 -0.6778 2.00000 279 -0.4886 2.00000 280 -0.4768 2.00000 281 4.4757 0.00000 282 5.6084 0.00000 283 5.7977 0.00000 284 6.0929 0.00000 285 6.2143 0.00000 286 6.3839 0.00000 287 6.4411 0.00000 288 6.5082 0.00000 289 6.6558 0.00000 290 6.7378 0.00000 291 6.8584 0.00000 292 6.9380 0.00000 293 6.9965 0.00000 294 7.0291 0.00000 295 7.1650 0.00000 296 7.1934 0.00000 297 7.1958 0.00000 298 7.2668 0.00000 299 7.4197 0.00000 300 7.5013 0.00000 301 7.5020 0.00000 302 7.5070 0.00000 303 7.5926 0.00000 304 7.5926 0.00000 305 7.6112 0.00000 306 7.6313 0.00000 307 7.6442 0.00000 308 7.7347 0.00000 309 7.7785 0.00000 310 7.8050 0.00000 311 7.8383 0.00000 312 7.8438 0.00000 313 7.8613 0.00000 314 7.9480 0.00000 315 7.9524 0.00000 316 7.9556 0.00000 317 8.0055 0.00000 318 8.0080 0.00000 319 8.0425 0.00000 320 8.0830 0.00000 321 8.0904 0.00000 322 8.1259 0.00000 323 8.1598 0.00000 324 8.2362 0.00000 325 8.2696 0.00000 326 8.2714 0.00000 327 8.2842 0.00000 328 8.3017 0.00000 329 8.3755 0.00000 330 8.4254 0.00000 331 8.4673 0.00000 332 8.5049 0.00000 333 8.5119 0.00000 334 8.5297 0.00000 335 8.5332 0.00000 336 8.5861 0.00000 337 8.6124 0.00000 338 8.6202 0.00000 339 8.7263 0.00000 340 8.7416 0.00000 341 8.7531 0.00000 342 8.7667 0.00000 343 8.7907 0.00000 344 8.8102 0.00000 345 8.8348 0.00000 346 8.8715 0.00000 347 8.9141 0.00000 348 8.9594 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7.60126 -0.009460 -0.000000 -0.003390 5.72921 0.00000 1.74563 0.009460 -0.000000 0.003390 12.27005 0.00000 8.88351 -0.003684 -0.000000 -0.030953 6.69588 0.00000 0.46338 0.003684 -0.000000 0.030953 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4084650683 eV energy without entropy= -689.4084650683 energy(sigma->0) = -689.40846507 d Force = 0.3973846E-03[ 0.174E-03, 0.621E-03] d Energy = 0.4251553E-03-0.278E-04 d Force =-0.1047817E+01[-0.105E+01,-0.105E+01] d Ewald =-0.1298760E+01 0.251E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3342603E-03 (-0.2709288E-02) number of electron 559.9999989 magnetization augmentation part 35.1035437 magnetization free energy = -0.677006725079E+03 energy without entropy= -0.677006725079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5425857E-04 (-0.6262442E-04) number of electron 559.9999989 magnetization augmentation part 35.1026877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 1.0000 free energy = -0.677006779338E+03 energy without entropy= -0.677006779338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.2525048E-05 (-0.1150655E-05) number of electron 559.9999989 magnetization augmentation part 35.1026877 magnetization free energy = -0.677006776813E+03 energy without entropy= -0.677006776813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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---------------------------------------- Number of pair interactions contributing to vdW energy: 2929692 Edisp (eV): -12.40175 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.98239 1134.98239 1134.98239 Ewald -5213.02773 -8248.34639 -7171.90675 -0.00000 -0.00000 391.07086 Hartree 5999.70283 3955.12255 4398.11783 -0.00000 -0.00002 270.34705 E(xc) -2508.59276 -2513.32933 -2509.69841 0.00008 0.00000 1.14641 Local -9045.64589 -4185.83151 -5489.15854 0.00064 0.00001 -642.68744 n-local -685.32165 -694.50746 -685.10068 0.00430 -0.00162 -2.23802 augment 157.05641 170.81460 155.94544 -0.00017 -0.00004 -0.49751 Kinetic 10174.72449 10396.02383 10180.12996 0.06649 -0.00059 -17.48978 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99243 -15.03372 -13.65096 -0.00000 0.00000 0.42937 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0.004816 -0.001585 -0.014360 18.62184 1.70413 2.20285 -0.004816 -0.001585 0.014360 8.68088 6.31785 2.30334 -0.004816 0.001585 0.014360 10.28543 6.31785 7.04378 0.004816 0.001585 -0.014360 3.69342 2.01248 3.10973 0.000212 0.003314 0.003985 15.27290 2.01248 6.23739 -0.000212 0.003314 -0.003985 25.21385 6.00950 6.13690 -0.000212 -0.003314 -0.003985 13.63437 6.00950 3.00924 0.000212 -0.003314 0.003985 22.64932 3.20144 2.51286 -0.002895 0.006876 -0.001285 16.19890 3.20144 6.63328 0.002895 0.006876 0.001285 6.25794 4.82054 6.73377 0.002895 -0.006876 0.001285 12.70837 4.82054 2.61335 -0.002895 -0.006876 -0.001285 13.23726 0.00000 7.60114 -0.013802 0.000000 -0.003535 5.72905 0.00000 1.74599 0.013802 0.000000 0.003535 12.27055 0.00000 8.88348 -0.004719 0.000000 -0.041734 6.69576 0.00000 0.46365 0.004719 -0.000000 0.041734 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4085316596 eV energy without entropy= -689.4085316596 energy(sigma->0) = -689.40853166 d Force = 0.5320550E-04[ 0.404E-04, 0.660E-04] d Energy = 0.6659128E-04-0.134E-04 d Force =-0.3987074E+00[-0.399E+00,-0.399E+00] d Ewald =-0.4941203E+00 0.954E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9595878E-04 (-0.5537133E-02) number of electron 559.9999990 magnetization augmentation part 35.1045258 magnetization free energy = -0.677006683379E+03 energy without entropy= -0.677006683379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1142571E-03 (-0.1275321E-03) number of electron 559.9999990 magnetization augmentation part 35.1047127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 1.0250 free energy = -0.677006797636E+03 energy without entropy= -0.677006797636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.6986011E-05 (-0.2702333E-05) number of electron 559.9999990 magnetization augmentation part 35.1047127 magnetization free energy = -0.677006790650E+03 energy without entropy= -0.677006790650E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4767 2 -35.4767 3 -35.0958 4 -35.0958 5 -35.0185 6 -35.0185 7 -35.0185 8 -35.0185 9 -39.1091 10 -39.1464 11 -39.0314 12 -39.0314 13 -39.0180 14 -39.0180 15 -39.0180 16 -39.0180 17 -95.1265 18 -95.1265 19 -95.1265 20 -95.1265 21 -94.8259 22 -94.8259 23 -94.8259 24 -94.8259 25 -93.8580 26 -93.8580 27 -93.3105 28 -93.3105 29 -93.2205 30 -93.2205 31 -93.2205 32 -93.2205 33 -74.3891 34 -74.3891 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-.405E-06 0.799E+02 0.135E+02 0.182E-11 -.881E+02 -.396E+00 0.000E+00 0.812E+01 0.987E-03 -.224E-07 0.162E-03 ----------------------------------------------------------------------------------------------- -.197E-09 -.988E-10 0.260E-09 -.355E-14 0.370E-12 -.711E-12 -.266E-13 -.302E-13 -.107E-13 -.994E-11 -.178E-10 0.405E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43118 0.00000 3.86824 0.000115 0.000000 -0.001918 5.53551 0.00000 5.47904 -0.000115 0.000000 0.001918 2.94075 0.00000 8.86578 -0.002063 0.000000 0.004458 16.02594 0.00000 0.48150 0.002063 0.000000 -0.004458 22.99571 4.93923 7.79572 -0.000921 -0.002503 -0.003061 15.85306 4.93923 1.35107 0.000921 -0.002503 0.003061 5.91202 3.08271 1.45132 0.000921 0.002503 0.003061 13.05468 3.08271 7.89597 -0.000921 0.002503 -0.003061 9.48335 0.00000 4.67364 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.51283 4.01097 4.72377 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6.23284 8.10760 0.004706 0.000483 0.000606 5.50085 1.78910 8.20785 0.004706 -0.000483 0.000606 13.46585 1.78910 1.13944 -0.004706 -0.000483 -0.000606 20.43196 3.86339 8.57682 -0.005043 -0.000043 0.011001 18.41681 3.86339 0.56997 0.005043 -0.000043 -0.011001 8.47577 4.15855 0.67022 0.005043 0.000043 -0.011001 10.49093 4.15855 8.67707 -0.005043 0.000043 0.011001 20.90708 4.16561 3.83772 0.005112 -0.002726 0.004856 17.94169 4.16561 5.30907 -0.005112 -0.002726 -0.004856 8.00065 3.85633 5.40932 -0.005112 0.002726 -0.004856 10.96605 3.85633 3.93797 0.005112 0.002726 0.004856 20.73936 5.09974 6.06904 0.000669 0.006244 0.001935 18.10941 5.09974 3.07775 -0.000669 0.006244 -0.001935 8.16837 2.92219 3.17800 -0.000669 -0.006244 -0.001935 10.79833 2.92219 6.16929 0.000669 -0.006244 0.001935 20.87525 6.58915 4.12792 -0.005084 0.005843 0.004991 17.97352 6.58915 5.01887 0.005084 0.005843 -0.004991 8.03248 1.43279 5.11912 0.005084 -0.005843 -0.004991 10.93421 1.43279 4.22817 -0.005084 -0.005843 0.004991 20.38156 1.44976 8.86815 -0.004650 -0.013632 -0.003196 18.46721 1.44976 0.27864 0.004650 -0.013632 0.003196 8.52618 6.57217 0.37889 0.004650 0.013632 0.003196 10.44052 6.57217 8.96840 -0.004650 0.013632 -0.003196 21.27901 2.94681 1.27650 -0.000101 0.013253 -0.010388 17.56976 2.94681 7.87029 0.000101 0.013253 0.010388 7.62872 5.07513 7.97054 0.000101 -0.013253 0.010388 11.33798 5.07513 1.37675 -0.000101 -0.013253 -0.010388 22.80592 5.34892 4.82332 0.008106 -0.006384 0.000336 16.04285 5.34892 4.32348 -0.008106 -0.006384 -0.000336 6.10182 2.67301 4.42372 -0.008106 0.006384 -0.000336 12.86488 2.67301 4.92356 0.008106 0.006384 0.000336 3.40176 2.69581 0.11366 0.005563 0.000328 0.005108 15.56494 2.69581 9.23363 -0.005563 0.000328 -0.005108 25.50598 5.32613 9.13338 -0.005563 -0.000328 -0.005108 13.34279 5.32613 0.01341 0.005563 -0.000328 0.005108 0.72283 0.00000 1.94645 -0.007032 0.000000 0.004454 18.24387 0.00000 7.40084 0.007032 0.000000 -0.004454 10.00789 0.00000 6.63710 0.014321 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-0.016808 0.000000 -0.008292 1.68687 0.00000 2.13900 0.012155 0.000000 -0.005602 17.27983 0.00000 7.20829 -0.012155 0.000000 0.005602 0.27505 0.00000 2.80855 -0.011317 0.000000 0.003688 18.69165 0.00000 6.53874 0.011317 0.000000 -0.003688 10.92692 0.00000 7.03130 -0.011672 0.000000 -0.007293 8.03978 0.00000 2.31599 0.011672 0.000000 0.007293 9.41650 0.00000 7.40812 0.003674 0.000000 -0.004146 9.55020 0.00000 1.93916 -0.003674 0.000000 0.004146 4.26547 2.44685 6.84794 0.001762 -0.000040 0.004899 14.70123 2.44685 2.49935 -0.001762 -0.000040 -0.004899 24.64226 5.57509 2.39910 -0.001762 0.000040 -0.004899 14.20651 5.57509 6.74769 0.001762 0.000040 0.004899 3.11648 1.93726 5.88345 -0.004056 -0.008873 -0.001144 15.85022 1.93726 3.46384 0.004056 -0.008873 0.001144 25.79126 6.08467 3.36359 0.004056 0.008873 0.001144 13.05751 6.08467 5.78320 -0.004056 0.008873 -0.001144 21.30850 5.79862 1.06699 -0.002169 -0.002396 -0.010419 17.54027 5.79862 8.07980 0.002169 -0.002396 0.010419 7.59923 2.22332 8.18005 0.002169 0.002396 0.010419 11.36747 2.22332 1.16724 -0.002169 0.002396 -0.010419 20.59219 6.28291 2.35424 -0.006519 -0.000260 0.006801 18.25658 6.28291 6.79255 0.006519 -0.000260 -0.006801 8.31554 1.73903 6.89280 0.006519 0.000260 -0.006801 10.65116 1.73903 2.45449 -0.006519 0.000260 0.006801 20.48613 2.20209 5.46756 -0.001039 0.004322 -0.000124 18.36263 2.20209 3.67923 0.001039 0.004322 0.000124 8.42160 5.81985 3.77948 0.001039 -0.004322 0.000124 10.54510 5.81985 5.56781 -0.001039 -0.004322 -0.000124 20.22757 1.70412 6.94247 0.004567 -0.001426 -0.014396 18.62120 1.70412 2.20432 -0.004567 -0.001426 0.014396 8.68016 6.31782 2.30457 -0.004567 0.001426 0.014396 10.28654 6.31782 7.04272 0.004567 0.001426 -0.014396 3.69300 2.01235 3.11022 0.000890 -0.000589 0.003148 15.27370 2.01235 6.23707 -0.000890 -0.000589 -0.003148 25.21473 6.00959 6.13682 -0.000890 0.000589 -0.003148 13.63404 6.00959 3.00997 0.000890 0.000589 0.003148 22.64963 3.20158 2.51354 -0.003957 0.006885 -0.002177 16.19914 3.20158 6.63325 0.003957 0.006885 0.002177 6.25810 4.82036 6.73350 0.003957 -0.006885 0.002177 12.70860 4.82036 2.61379 -0.003957 -0.006885 -0.002177 13.23775 0.00000 7.60078 -0.009142 0.000000 -0.003566 5.72895 0.00000 1.74651 0.009142 0.000000 0.003566 12.27111 0.00000 8.88271 -0.004354 0.000000 -0.015561 6.69559 0.00000 0.46458 0.004354 0.000000 0.015561 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4088724501 eV energy without entropy= -689.4088724501 energy(sigma->0) = -689.40887245 d Force = 0.3235276E-03[ 0.237E-03, 0.410E-03] d Energy = 0.3407905E-03-0.173E-04 d Force =-0.1321328E+01[-0.132E+01,-0.132E+01] d Ewald =-0.1071618E+01-0.250E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000341 1 .order -0.000336 -0.000425 -0.000248 (g-gl).g = 0.140E-02 g.g = 0.143E-02 gl.gl = 0.140E-02 g(Force) = 0.138E-02 g(Stress)= 0.566E-04 ortho = 0.213E-03 gamma = 0.99579 trial = 0.25820 opt step = 0.62126 (harmonic = 0.62126) maximal distance =0.00282134 next E = -689.409042 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.4 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.033 6.015 0.215 8.263 2 2.033 6.015 0.215 8.263 3 2.056 6.060 0.276 8.393 4 2.056 6.060 0.276 8.393 5 2.041 6.040 0.252 8.332 6 2.041 6.040 0.252 8.332 7 2.041 6.040 0.252 8.332 8 2.041 6.040 0.252 8.332 9 0.257 0.399 0.269 0.924 10 0.248 0.381 0.255 0.883 11 0.263 0.406 0.268 0.937 12 0.263 0.406 0.268 0.937 13 0.256 0.387 0.254 0.897 14 0.256 0.387 0.254 0.897 15 0.256 0.387 0.254 0.897 16 0.256 0.387 0.254 0.897 17 1.049 1.903 0.824 3.775 18 1.049 1.903 0.824 3.775 19 1.049 1.903 0.824 3.775 20 1.049 1.903 0.824 3.775 21 1.050 1.901 0.819 3.769 22 1.050 1.901 0.819 3.769 23 1.050 1.901 0.819 3.769 24 1.050 1.901 0.819 3.769 25 1.318 2.856 0.004 4.178 26 1.318 2.856 0.004 4.178 27 1.318 2.847 0.002 4.167 28 1.318 2.847 0.002 4.167 29 1.317 2.859 0.003 4.179 30 1.317 2.859 0.003 4.179 31 1.317 2.859 0.003 4.179 32 1.317 2.859 0.003 4.179 33 1.261 2.928 0.015 4.204 34 1.261 2.928 0.015 4.204 35 1.261 2.928 0.015 4.204 36 1.261 2.928 0.015 4.204 37 1.263 2.923 0.016 4.201 38 1.263 2.923 0.016 4.201 39 1.263 2.923 0.016 4.201 40 1.263 2.923 0.016 4.201 41 1.263 2.923 0.016 4.202 42 1.263 2.923 0.016 4.202 43 1.263 2.923 0.016 4.202 44 1.263 2.923 0.016 4.202 45 1.258 2.924 0.014 4.196 46 1.258 2.924 0.014 4.196 47 1.258 2.924 0.014 4.196 48 1.258 2.924 0.014 4.196 49 1.257 2.921 0.013 4.191 50 1.257 2.921 0.013 4.191 51 1.257 2.921 0.013 4.191 52 1.257 2.921 0.013 4.191 53 1.260 2.920 0.015 4.195 54 1.260 2.920 0.015 4.195 55 1.260 2.920 0.015 4.195 56 1.260 2.920 0.015 4.195 57 1.259 2.924 0.015 4.198 58 1.259 2.924 0.015 4.198 59 1.259 2.924 0.015 4.198 60 1.259 2.924 0.015 4.198 61 1.270 2.899 0.017 4.186 62 1.270 2.899 0.017 4.186 63 1.270 2.899 0.017 4.186 64 1.270 2.899 0.017 4.186 65 1.231 2.991 0.012 4.235 66 1.231 2.991 0.012 4.235 67 1.230 2.999 0.012 4.241 68 1.230 2.999 0.012 4.241 69 1.238 2.975 0.012 4.224 70 1.238 2.975 0.012 4.224 71 1.238 2.975 0.012 4.224 72 1.238 2.975 0.012 4.224 73 1.242 2.968 0.013 4.224 74 1.242 2.968 0.013 4.224 75 1.242 2.968 0.013 4.224 76 1.242 2.968 0.013 4.224 77 1.239 2.975 0.013 4.227 78 1.239 2.975 0.013 4.227 79 1.239 2.975 0.013 4.227 80 1.239 2.975 0.013 4.227 81 1.232 2.991 0.012 4.235 82 1.232 2.991 0.012 4.235 83 1.232 2.991 0.012 4.235 84 1.232 2.991 0.012 4.235 85 1.239 2.964 0.012 4.215 86 1.239 2.964 0.012 4.215 87 0.149 0.006 0.000 0.156 88 0.149 0.006 0.000 0.156 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.141 0.006 0.000 0.148 92 0.141 0.006 0.000 0.148 93 0.156 0.006 0.000 0.162 94 0.156 0.006 0.000 0.162 95 0.143 0.006 0.000 0.149 96 0.143 0.006 0.000 0.149 97 0.143 0.006 0.000 0.149 98 0.143 0.006 0.000 0.149 99 0.147 0.006 0.000 0.153 100 0.147 0.006 0.000 0.153 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 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 0.150 0.006 0.000 0.157 108 0.150 0.006 0.000 0.157 109 0.150 0.006 0.000 0.157 110 0.150 0.006 0.000 0.157 111 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.149 0.006 0.000 0.156 116 0.149 0.006 0.000 0.156 117 0.149 0.006 0.000 0.156 118 0.149 0.006 0.000 0.156 119 0.148 0.006 0.000 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 0.146 0.006 0.000 0.153 124 0.146 0.006 0.000 0.153 125 0.146 0.006 0.000 0.153 126 0.146 0.006 0.000 0.153 127 0.147 0.006 0.000 0.154 128 0.147 0.006 0.000 0.154 129 0.150 0.006 0.000 0.157 130 0.150 0.006 0.000 0.157 -------------------------------------------------- tot 111.44 248.76 11.43 371.63 total amount of memory used by VASP MPI-rank0 481894. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 292970. kBytes fftplans : 17395. kBytes grid : 86307. kBytes one-center: 1054. kBytes wavefun : 54168. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 373433.031 User time (sec): 373218.986 System time (sec): 214.035 Elapsed time (sec): 374335.709 Maximum memory used (kb): 594148. Average memory used (kb): N/A Minor page faults: 5443194 Major page faults: 0 Voluntary context switches: 5731