vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.01.29 08:24:15 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_400_322_D2 PREC = Accurate ENCUT = 400.000 IBRION = 2 NSW = 500 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= 0.0031 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: kainite_400_322_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: 3 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.016942663 -0.020598510 0.001446541 0.333333333 -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 0.026710390 0.061795531 0.052870922 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 ----------------------------------------------------------------------------- | | | 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 !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE. ... skipping the blow-up phase ... Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 -0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 -0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 0.333333 0.500000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.016943 -0.020599 0.001447 2.000000 0.000000 0.061796 0.000000 1.000000 0.016943 0.041197 0.001447 2.000000 0.000000 0.000000 0.052871 1.000000 0.016943 -0.020599 0.054317 2.000000 0.000000 0.061796 0.052871 1.000000 0.016943 0.041197 0.054317 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 = 688128 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 21473 dimension x,y,z NGX = 128 NGY = 84 NGZ = 64 dimension x,y,z NGXF= 256 NGYF= 168 NGZF= 128 support grid NGXF= 256 NGYF= 168 NGZF= 128 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 10.82, 10.96, 11.21 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.63, 21.93, 22.42 a.u. SYSTEM = kainite_400_322_D2 POSCAR = kainite_400_322_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 = 400.0 eV 29.40 Ry 5.42 a.u. 32.08 20.77 15.48*2*pi/ulx,y,z ENINI = 400.0 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 = 500 number of steps for IOM NBLOCK = 1; KBLOCK = 500 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 : 400.00 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 0.083 0.01694266 -0.02059851 0.00144654 0.167 0.00000000 0.06179553 0.00000000 0.083 0.01694266 0.04119702 0.00144654 0.167 0.00000000 0.00000000 0.05287092 0.083 0.01694266 -0.02059851 0.05431746 0.167 0.00000000 0.06179553 0.05287092 0.083 0.01694266 0.04119702 0.05431746 0.167 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.33333333 0.00000000 -0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.083 0.33333333 0.50000000 -0.00000000 0.167 0.00000000 0.00000000 0.50000000 0.083 0.33333333 0.00000000 0.50000000 0.167 0.00000000 0.50000000 0.50000000 0.083 0.33333333 0.50000000 0.50000000 0.167 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: 27355 k-point 2 : 0.3333 0.0000-0.0000 plane waves: 27361 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 27418 k-point 4 : 0.3333 0.5000-0.0000 plane waves: 27354 k-point 5 : 0.0000 0.0000 0.5000 plane waves: 27342 k-point 6 : 0.3333 0.0000 0.5000 plane waves: 27326 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 27304 k-point 8 : 0.3333 0.5000 0.5000 plane waves: 27330 maximum and minimum number of plane-waves per node : 27418 27304 maximum number of plane-waves: 27418 maximum index in each direction: IXMAX= 32 IYMAX= 20 IZMAX= 15 IXMIN= -32 IYMIN= -21 IZMIN= -15 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 WARNING: aliasing errors must be expected set NGX to 140 to avoid them NGY is ok and might be reduce to 84 NGZ is ok and might be reduce to 64 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 316770. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 193942. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 40009. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 41 NGZ = 31 (NGX =256 NGY =168 NGZ =128) gives a total of 82615 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 683 (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 : 5824 total energy-change (2. order) : 0.3624209E+04 (-0.2499670E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01956180 eigenvalues EBANDS = -1508.84081175 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3624.20869110 eV energy without entropy = 3624.22825291 energy(sigma->0) = 3624.21847201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4070550E+04 (-0.3988333E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5579.41021691 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.34115226 eV energy without entropy = -446.34115226 energy(sigma->0) = -446.34115226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) :-0.2976784E+03 (-0.2965242E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5877.08865792 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -744.01959327 eV energy without entropy = -744.01959327 energy(sigma->0) = -744.01959327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8064 total energy-change (2. order) :-0.6132361E+01 (-0.6119073E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5883.22101899 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.15195434 eV energy without entropy = -750.15195434 energy(sigma->0) = -750.15195434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.3272553E+00 (-0.3271668E+00) number of electron 559.9999895 magnetization augmentation part 42.3073555 magnetization Broyden mixing: rms(total) = 0.13251E+02 rms(broyden)= 0.13248E+02 rms(prec ) = 0.13740E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5883.54827434 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.47920968 eV energy without entropy = -750.47920968 energy(sigma->0) = -750.47920968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.7622215E+02 (-0.3090682E+02) number of electron 559.9999910 magnetization augmentation part 35.3086927 magnetization Broyden mixing: rms(total) = 0.75869E+01 rms(broyden)= 0.75861E+01 rms(prec ) = 0.76325E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7473 1.7473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13868.56157781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1844.22078184 PAW double counting = 42249.49686269 -41888.54992730 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5009.61562594 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.25705659 eV energy without entropy = -674.25705659 energy(sigma->0) = -674.25705659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1008723E+00 (-0.2173387E+01) number of electron 559.9999910 magnetization augmentation part 34.8517597 magnetization Broyden mixing: rms(total) = 0.12451E+01 rms(broyden)= 0.12449E+01 rms(prec ) = 0.12987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 1.1480 1.7001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14052.55858101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.42806772 PAW double counting = 62605.00202219 -62246.68201570 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4836.29985202 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.35792888 eV energy without entropy = -674.35792888 energy(sigma->0) = -674.35792888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1608196E+00 (-0.1360235E+00) number of electron 559.9999909 magnetization augmentation part 35.1255840 magnetization Broyden mixing: rms(total) = 0.39169E+00 rms(broyden)= 0.39167E+00 rms(prec ) = 0.43626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 1.0771 2.0446 1.5000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14059.98189854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.98462926 PAW double counting = 65685.53169045 -65327.85626994 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4828.62769049 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.19710932 eV energy without entropy = -674.19710932 energy(sigma->0) = -674.19710932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3301561E-02 (-0.2424821E-01) number of electron 559.9999909 magnetization augmentation part 35.0701856 magnetization Broyden mixing: rms(total) = 0.10886E+00 rms(broyden)= 0.10884E+00 rms(prec ) = 0.13211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 2.3634 1.6649 1.0981 1.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14101.19242455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.83629303 PAW double counting = 67173.33018017 -66816.61459338 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4789.31229609 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.20041088 eV energy without entropy = -674.20041088 energy(sigma->0) = -674.20041088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7808 total energy-change (2. order) :-0.7250482E-02 (-0.5759540E-02) number of electron 559.9999909 magnetization augmentation part 35.0418843 magnetization Broyden mixing: rms(total) = 0.53409E-01 rms(broyden)= 0.53399E-01 rms(prec ) = 0.64244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 2.2830 2.0637 1.2040 1.2040 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14112.91522707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.58953026 PAW double counting = 67505.37105046 -67148.70122836 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4778.30421659 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.20766136 eV energy without entropy = -674.20766136 energy(sigma->0) = -674.20766136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.2451548E-02 (-0.1214532E-02) number of electron 559.9999909 magnetization augmentation part 35.0502596 magnetization Broyden mixing: rms(total) = 0.25468E-01 rms(broyden)= 0.25463E-01 rms(prec ) = 0.33528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 2.5624 2.2656 1.4342 1.0528 1.0628 1.0628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14115.32030153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.67426834 PAW double counting = 67453.84190585 -67097.02811229 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4776.13030320 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21011291 eV energy without entropy = -674.21011291 energy(sigma->0) = -674.21011291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.2047672E-03 (-0.4196833E-03) number of electron 559.9999909 magnetization augmentation part 35.0478417 magnetization Broyden mixing: rms(total) = 0.83608E-02 rms(broyden)= 0.83542E-02 rms(prec ) = 0.13324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 2.7245 2.4678 1.5608 1.1301 0.9869 1.0376 1.0376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14118.64661882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.82553289 PAW double counting = 67441.44466439 -67084.57603138 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.01029469 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21031768 eV energy without entropy = -674.21031768 energy(sigma->0) = -674.21031768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.3562923E-04 (-0.1379366E-03) number of electron 559.9999909 magnetization augmentation part 35.0501216 magnetization Broyden mixing: rms(total) = 0.55138E-02 rms(broyden)= 0.55107E-02 rms(prec ) = 0.73879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 3.1381 2.3867 1.8638 0.9817 1.2124 1.2124 1.0583 1.0583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14119.47401383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.83565970 PAW double counting = 67429.33156984 -67072.43102896 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.22496999 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21035331 eV energy without entropy = -674.21035331 energy(sigma->0) = -674.21035331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.4215130E-05 (-0.4892142E-04) number of electron 559.9999909 magnetization augmentation part 35.0494148 magnetization Broyden mixing: rms(total) = 0.28866E-02 rms(broyden)= 0.28840E-02 rms(prec ) = 0.35566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6051 3.3995 2.4364 1.9476 1.4392 1.1092 1.1092 0.9470 1.0288 1.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.10262772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.85240135 PAW double counting = 67435.60104813 -67078.70924416 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4771.60436505 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21035752 eV energy without entropy = -674.21035752 energy(sigma->0) = -674.21035752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7552 total energy-change (2. order) : 0.1659952E-05 (-0.9301781E-05) number of electron 559.9999909 magnetization augmentation part 35.0494148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.14300871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.84797031 PAW double counting = 67430.91507272 -67074.02804014 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4771.55477997 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21035586 eV energy without entropy = -674.21035586 energy(sigma->0) = -674.21035586 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2609 2 -35.2609 3 -34.9182 4 -34.9182 5 -34.8506 6 -34.8506 7 -34.8506 8 -34.8506 9 -39.3456 10 -39.2604 11 -38.7598 12 -38.7598 13 -38.6748 14 -38.6748 15 -38.6748 16 -38.6748 17 -94.8042 18 -94.8042 19 -94.8042 20 -94.8042 21 -94.5591 22 -94.5591 23 -94.5591 24 -94.5591 25 -93.9044 26 -93.9044 27 -93.6584 28 -93.6584 29 -93.2100 30 -93.2100 31 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-6.6338 2.00000 133 -6.5577 2.00000 134 -6.5520 2.00000 135 -6.5220 2.00000 136 -6.3883 2.00000 137 -6.3394 2.00000 138 -6.3087 2.00000 139 -6.2541 2.00000 140 -6.2169 2.00000 141 -6.1674 2.00000 142 -6.1349 2.00000 143 -6.0937 2.00000 144 -6.0750 2.00000 145 -6.0697 2.00000 146 -6.0474 2.00000 147 -5.9024 2.00000 148 -5.8825 2.00000 149 -5.7152 2.00000 150 -5.6491 2.00000 151 -5.3873 2.00000 152 -5.3721 2.00000 153 -5.3697 2.00000 154 -5.3376 2.00000 155 -5.1666 2.00000 156 -5.0823 2.00000 157 -4.9602 2.00000 158 -4.7230 2.00000 159 -4.7003 2.00000 160 -4.6404 2.00000 161 -4.6085 2.00000 162 -4.4915 2.00000 163 -4.4259 2.00000 164 -4.3240 2.00000 165 -4.2167 2.00000 166 -4.0864 2.00000 167 -3.9592 2.00000 168 -3.9165 2.00000 169 -3.8805 2.00000 170 -3.7599 2.00000 171 -3.7043 2.00000 172 -3.5850 2.00000 173 -3.5722 2.00000 174 -3.5542 2.00000 175 -3.5505 2.00000 176 -3.4756 2.00000 177 -3.4168 2.00000 178 -3.3512 2.00000 179 -3.3310 2.00000 180 -3.3306 2.00000 181 -3.2683 2.00000 182 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1.364 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2961989 Edisp (eV): -12.14352 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1146.99628 1146.99628 1146.99628 Ewald -5272.54292 -7640.24158 -8003.54049 0.00000 0.00000 102.73255 Hartree 5711.70645 4152.98347 4255.40927 -0.00005 -0.00008 122.31213 E(xc) -2508.68222 -2512.43666 -2515.17640 0.00028 0.00001 0.12895 Local -8638.63801 -4923.10279 -4757.13325 0.00204 0.00015 -231.76895 n-local -694.18286 -705.59814 -706.13011 0.00829 0.00057 -0.81661 augment 151.14832 164.37509 168.83396 0.00139 0.00019 1.10837 Kinetic 10088.62794 10311.12703 10400.84579 0.00513 0.00016 13.67925 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43900 -14.08630 -14.18219 -0.00000 0.00000 0.07661 ------------------------------------------------------------------------------------- Total -29.00601 -19.98359 -24.07713 0.00000 0.00000 7.45230 in kB -30.86991 -21.26772 -25.62431 0.00000 0.00000 7.93118 external pressure = -25.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.611370 -0.000000 0.669148 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.3538723264 eV energy without entropy= -686.3538723264 energy(sigma->0) = -686.35387233 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3476013E-01 (-0.4930113E+02) number of electron 560.0000050 magnetization augmentation part 34.6997123 magnetization free energy = -0.674245117650E+03 energy without entropy= -0.674245117650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1332209E+01 (-0.2161302E+01) number of electron 560.0000050 magnetization augmentation part 35.6292321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 0.8251 free energy = -0.672912908457E+03 energy without entropy= -0.672912908457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.4233744E+00 (-0.1037930E+00) number of electron 560.0000050 magnetization augmentation part 35.6306527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 1.1633 1.5909 free energy = -0.672489534047E+03 energy without entropy= -0.672489534047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7552 total energy-change (2. order) : 0.1341158E+00 (-0.5859337E-01) number of electron 560.0000050 magnetization augmentation part 35.3794924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 1.9275 1.1129 0.6859 free energy = -0.672355418233E+03 energy without entropy= -0.672355418233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4354863E-03 (-0.8608625E-02) number of electron 560.0000050 magnetization augmentation part 35.3902585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 2.1059 1.1259 0.7643 0.7643 free energy = -0.672355853719E+03 energy without entropy= -0.672355853719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.1174447E-02 (-0.9255764E-03) number of electron 560.0000050 magnetization augmentation part 35.3841384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.3861 1.5723 0.8146 1.0901 1.0901 free energy = -0.672354679272E+03 energy without entropy= -0.672354679272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.6778046E-03 (-0.3403878E-03) number of electron 560.0000050 magnetization augmentation part 35.3850449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.4401 1.5824 1.2589 1.0045 0.9009 0.9009 free energy = -0.672354001468E+03 energy without entropy= -0.672354001468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.6259686E-04 (-0.1699715E-03) number of electron 560.0000050 magnetization augmentation part 35.3894765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 2.4894 1.4920 1.4920 0.9840 0.9840 0.8776 0.8776 free energy = -0.672353938871E+03 energy without entropy= -0.672353938871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.5300775E-05 (-0.1682047E-04) number of electron 560.0000050 magnetization augmentation part 35.3892536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.2520 2.0237 1.3851 1.3851 1.1680 0.8272 0.8611 0.8611 free energy = -0.672353944172E+03 energy without entropy= -0.672353944172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) : 0.3218447E-05 (-0.3464836E-05) number of electron 560.0000050 magnetization augmentation part 35.3892536 magnetization free energy = -0.672353940953E+03 energy without entropy= -0.672353940953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9049 2 -34.9049 3 -34.5721 4 -34.5721 5 -34.6929 6 -34.6929 7 -34.6929 8 -34.6929 9 -38.5550 10 -38.4421 11 -38.5631 12 -38.5631 13 -38.5267 14 -38.5267 15 -38.5267 16 -38.5267 17 -94.8206 18 -94.8206 19 -94.8206 20 -94.8206 21 -94.5261 22 -94.5260 23 -94.5261 24 -94.5260 25 -93.6454 26 -93.6454 27 -93.2470 28 -93.2470 29 -93.1357 30 -93.1357 31 -93.1357 32 -93.1357 33 -74.4613 34 -74.4613 35 -74.4613 36 -74.4613 37 -74.7586 38 -74.7586 39 -74.7586 40 -74.7586 41 -74.3374 42 -74.3374 43 -74.3374 44 -74.3374 45 -74.0898 46 -74.0898 47 -74.0898 48 -74.0898 49 -73.9117 50 -73.9117 51 -73.9117 52 -73.9117 53 -74.2360 54 -74.2360 55 -74.2360 56 -74.2360 57 -74.3882 58 -74.3882 59 -74.3882 60 -74.3882 61 -73.8668 62 -73.8668 63 -73.8668 64 -73.8668 65 -76.0873 66 -76.0873 67 -75.6609 68 -75.6609 69 -75.0262 70 -75.0262 71 -75.0262 72 -75.0262 73 -74.6148 74 -74.6148 75 -74.6148 76 -74.6148 77 -75.0454 78 -75.0454 79 -75.0454 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2.00000 262 -0.7382 2.00000 263 -0.7167 2.00000 264 -0.7015 2.00000 265 -0.6482 2.00000 266 -0.6481 2.00000 267 -0.6106 2.00000 268 -0.5886 2.00000 269 -0.5727 2.00000 270 -0.5431 2.00000 271 -0.5348 2.00000 272 -0.5160 2.00000 273 -0.4893 2.00000 274 -0.4747 2.00000 275 -0.4264 2.00000 276 -0.4002 2.00000 277 -0.3915 2.00000 278 -0.3492 2.00000 279 -0.3268 2.00000 280 -0.2101 2.00000 281 4.7274 0.00000 282 5.5667 0.00000 283 5.9874 0.00000 284 6.4751 0.00000 285 6.4846 0.00000 286 6.7716 0.00000 287 6.7780 0.00000 288 6.8109 0.00000 289 6.9017 0.00000 290 6.9822 0.00000 291 7.2981 0.00000 292 7.3243 0.00000 293 7.3344 0.00000 294 7.4573 0.00000 295 7.4651 0.00000 296 7.5164 0.00000 297 7.6329 0.00000 298 7.7049 0.00000 299 7.7607 0.00000 300 7.7839 0.00000 301 7.8998 0.00000 302 7.9092 0.00000 303 7.9092 0.00000 304 7.9356 0.00000 305 7.9538 0.00000 306 8.0047 0.00000 307 8.0563 0.00000 308 8.1201 0.00000 309 8.1648 0.00000 310 8.1710 0.00000 311 8.1993 0.00000 312 8.2393 0.00000 313 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0.54482 -0.133102 0.000000 -1.116815 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.8999292480 eV energy without entropy= -684.8999292480 energy(sigma->0) = -684.89992925 d Force =-0.1956338E+01[-0.705E+01, 0.314E+01] d Energy =-0.1453943E+01-0.502E+00 d Force = 0.1468545E+03[ 0.124E+03, 0.170E+03] d Ewald = 0.3357379E+03-0.189E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.453943 1 .order 1.807082 -3.884104 7.498267 (g-gl).g = 0.388E+01 g.g = 0.388E+01 gl.gl = 0.000E+00 g(Force) = 0.317E+01 g(Stress)= 0.717E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.38533 (harmonic = 0.34124) maximal distance =0.02421226 next E = -687.122404 (d E = -0.76853) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3186416E+01 (-0.1862068E+02) number of electron 559.9999984 magnetization augmentation part 35.6653750 magnetization free energy = -0.675540360111E+03 energy without entropy= -0.675540360111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.5209545E+00 (-0.6791364E+00) number of electron 559.9999985 magnetization augmentation part 35.1007010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 1.2042 free energy = -0.675019405583E+03 energy without entropy= -0.675019405583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1877716E+00 (-0.6411728E-01) number of electron 559.9999985 magnetization augmentation part 35.0329429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 1.2143 1.3489 free energy = -0.674831633974E+03 energy without entropy= -0.674831633974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1523053E-01 (-0.1257534E-01) number of electron 559.9999985 magnetization augmentation part 35.1582729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.1725 1.1725 1.4868 free energy = -0.674816403444E+03 energy without entropy= -0.674816403444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.1533482E-02 (-0.9857844E-03) number of electron 559.9999985 magnetization augmentation part 35.1486987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 2.3327 1.2153 1.2153 0.9400 free energy = -0.674814869962E+03 energy without entropy= -0.674814869962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) : 0.6022936E-03 (-0.3540248E-03) number of electron 559.9999985 magnetization augmentation part 35.1661932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 2.4227 1.2958 0.9567 1.1898 1.1898 free energy = -0.674814267668E+03 energy without entropy= -0.674814267668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7584 total energy-change (2. order) : 0.8582563E-04 (-0.9303285E-04) number of electron 559.9999985 magnetization augmentation part 35.1738459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.2791 1.5106 1.3562 1.3562 0.9209 0.9209 free energy = -0.674814181842E+03 energy without entropy= -0.674814181842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.4071766E-04 (-0.1309183E-04) number of electron 559.9999985 magnetization augmentation part 35.1740170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 2.3438 2.3438 1.3027 1.3027 0.8583 0.9760 0.9760 free energy = -0.674814141125E+03 energy without entropy= -0.674814141125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.2508810E-04 (-0.4149037E-05) number of electron 559.9999985 magnetization augmentation part 35.1734643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 2.5288 2.3318 1.4389 1.1664 1.1664 0.8948 1.0457 1.0457 free energy = -0.674814116037E+03 energy without entropy= -0.674814116037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) : 0.6973249E-05 (-0.3025510E-05) number of electron 559.9999985 magnetization augmentation part 35.1734643 magnetization free energy = -0.674814109063E+03 energy without entropy= -0.674814109063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1236 2 -35.1236 3 -34.7830 4 -34.7830 5 -34.7905 6 -34.7905 7 -34.7905 8 -34.7905 9 -39.0438 10 -38.9439 11 -38.6860 12 -38.6860 13 -38.6200 14 -38.6200 15 -38.6200 16 -38.6200 17 -94.8116 18 -94.8116 19 -94.8116 20 -94.8116 21 -94.5466 22 -94.5465 23 -94.5466 24 -94.5465 25 -93.8038 26 -93.8038 27 -93.4988 28 -93.4988 29 -93.1798 30 -93.1798 31 -93.1798 32 -93.1798 33 -74.2453 34 -74.2453 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117 -39.2307 118 -39.2308 119 -38.4619 120 -38.4620 121 -38.4619 122 -38.4620 123 -38.3660 124 -38.3662 125 -38.3660 126 -38.3662 127 -38.5584 128 -38.5584 129 -38.7672 130 -38.7672 E-fermi : -0.0091 XC(G=0): -8.6493 alpha+bet : -7.9082 Fermi energy: -0.0091311246 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8514 2.00000 2 -27.8514 2.00000 3 -27.5336 2.00000 4 -27.5304 2.00000 5 -27.5302 2.00000 6 -27.5267 2.00000 7 -27.5221 2.00000 8 -27.5218 2.00000 9 -23.3824 2.00000 10 -23.3721 2.00000 11 -23.3163 2.00000 12 -23.3135 2.00000 13 -23.1041 2.00000 14 -23.0966 2.00000 15 -23.0421 2.00000 16 -23.0362 2.00000 17 -21.0619 2.00000 18 -21.0464 2.00000 19 -21.0287 2.00000 20 -21.0131 2.00000 21 -19.9495 2.00000 22 -19.8835 2.00000 23 -19.8806 2.00000 24 -19.8716 2.00000 25 -19.8426 2.00000 26 -19.8117 2.00000 27 -19.8010 2.00000 28 -19.7709 2.00000 29 -19.6593 2.00000 30 -19.6586 2.00000 31 -19.6515 2.00000 32 -19.6488 2.00000 33 -19.6149 2.00000 34 -19.6120 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8.9350 0.00000 338 9.0120 0.00000 339 9.0375 0.00000 340 9.0420 0.00000 341 9.0427 0.00000 342 9.0857 0.00000 343 9.1561 0.00000 344 9.1907 0.00000 345 9.1967 0.00000 346 9.2500 0.00000 347 9.2785 0.00000 348 9.2813 0.00000 349 9.2952 0.00000 350 9.3705 0.00000 351 9.3900 0.00000 352 9.4419 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.8514 2.00000 2 -27.8514 2.00000 3 -27.5332 2.00000 4 -27.5320 2.00000 5 -27.5286 2.00000 6 -27.5272 2.00000 7 -27.5220 2.00000 8 -27.5219 2.00000 9 -23.3817 2.00000 10 -23.3729 2.00000 11 -23.3171 2.00000 12 -23.3126 2.00000 13 -23.1045 2.00000 14 -23.0962 2.00000 15 -23.0416 2.00000 16 -23.0366 2.00000 17 -21.0618 2.00000 18 -21.0464 2.00000 19 -21.0286 2.00000 20 -21.0131 2.00000 21 -19.9497 2.00000 22 -19.8818 2.00000 23 -19.8793 2.00000 24 -19.8739 2.00000 25 -19.8454 2.00000 26 -19.8080 2.00000 27 -19.8005 2.00000 28 -19.7730 2.00000 29 -19.6597 2.00000 30 -19.6590 2.00000 31 -19.6509 2.00000 32 -19.6493 2.00000 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13.46353 6.03856 3.09599 -0.129044 0.018911 -0.048223 22.35874 3.30039 2.78786 -0.245015 -0.185990 -0.176569 16.03246 3.30039 6.67765 0.245015 -0.185990 0.176569 6.23616 4.76769 6.66716 0.245015 0.185990 0.176569 12.56244 4.76769 2.77738 -0.245015 0.185990 -0.176569 12.92142 -0.00000 7.57406 -0.063484 0.000000 0.419508 5.87718 -0.00000 1.87048 0.063484 0.000000 -0.419508 11.97449 -0.00000 8.92840 0.418065 0.000000 -0.040357 6.82411 -0.00000 0.51614 -0.418065 0.000000 0.040357 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1146391076 eV energy without entropy= -687.1146391076 energy(sigma->0) = -687.11463911 d Force = 0.2302920E+01[ 0.204E+00, 0.440E+01] d Energy = 0.2214710E+01 0.882E-01 d Force =-0.8609324E+02[-0.952E+02,-0.770E+02] d Ewald =-0.2020703E+03 0.116E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2488135E+01 (-0.2725557E+02) number of electron 560.0000099 magnetization augmentation part 34.4429145 magnetization free energy = -0.677302250909E+03 energy without entropy= -0.677302250909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1912390E+01 (-0.1352565E+01) number of electron 560.0000102 magnetization augmentation part 35.3014833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 0.8966 free energy = -0.675389861052E+03 energy without entropy= -0.675389861052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.2641300E+00 (-0.6206767E-01) number of electron 560.0000102 magnetization augmentation part 35.3336004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 1.1537 1.5685 free energy = -0.675125731062E+03 energy without entropy= -0.675125731062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.4971085E-01 (-0.3404280E-01) number of electron 560.0000101 magnetization augmentation part 35.1335717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1613 1.7692 1.1323 0.5824 free energy = -0.675076020210E+03 energy without entropy= -0.675076020210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) :-0.1826270E-02 (-0.2975844E-02) number of electron 560.0000101 magnetization augmentation part 35.1393431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 1.9412 1.1515 0.8411 0.8411 free energy = -0.675077846480E+03 energy without entropy= -0.675077846480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8224 total energy-change (2. order) :-0.4427843E-03 (-0.4047273E-03) number of electron 560.0000101 magnetization augmentation part 35.1262227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.3047 1.6092 0.8517 1.1496 1.1496 free energy = -0.675078289265E+03 energy without entropy= -0.675078289265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.5606130E-04 (-0.3442163E-03) number of electron 560.0000101 magnetization augmentation part 35.1296549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.2804 1.7708 1.1025 0.9645 0.9688 0.9688 free energy = -0.675078345326E+03 energy without entropy= -0.675078345326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.7896552E-04 (-0.1337815E-03) number of electron 560.0000102 magnetization augmentation part 35.1353579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2399 2.2893 1.7200 1.0195 1.0195 1.0155 1.0155 0.6000 free energy = -0.675078424292E+03 energy without entropy= -0.675078424292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2743982E-05 (-0.6022839E-05) number of electron 560.0000102 magnetization augmentation part 35.1353579 magnetization free energy = -0.675078427036E+03 energy without entropy= -0.675078427036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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0.000 0.000 0.002 0.003 -0.001 0.000 -0.000 0.000 -0.011 0.015 0.000 0.010 -0.010 0.000 0.000 -0.002 -0.001 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3068658 Edisp (eV): -12.65725 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1187.88165 1187.88165 1187.88165 Ewald -5372.86305 -7837.41164 -8185.17367 0.00000 0.00000 177.89634 Hartree 5607.94311 4021.96578 4149.67753 0.00005 -0.00019 136.00727 E(xc) -2512.09248 -2516.20693 -2518.50860 0.00026 0.00001 0.55566 Local -8450.74210 -4630.69680 -4499.51781 0.00184 0.00026 -308.59848 n-local -695.79225 -704.32155 -707.34269 0.00728 0.00039 -0.95228 augment 150.52313 164.61869 168.34007 -0.00140 -0.00034 0.37562 Kinetic 10104.91303 10328.90631 10407.44977 0.00413 0.00019 -3.91636 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.03902 -13.54513 -13.97705 -0.00000 0.00000 -0.01971 ------------------------------------------------------------------------------------- Total 6.73202 1.19038 -11.17079 0.00000 0.00000 1.34807 in kB 7.42000 1.31203 -12.31240 0.00000 0.00000 1.48584 external pressure = -1.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1453.62 direct lattice vectors reciprocal lattice vectors 19.389537484 0.000000000 0.062933577 0.051560500 -0.062353346 0.004222837 9.694768742 8.018815818 0.031466788 0.000000000 0.124706693 0.000000000 -0.765501480 0.000000000 9.346711861 -0.000347169 0.000000000 0.106961064 length of vectors 19.389639617 12.581372669 9.378006992 0.081020104 0.124706693 0.106961627 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.09520 0.00000 3.96400 0.228733 -0.000000 0.007433 5.52884 0.00000 5.44564 -0.228733 0.000000 -0.007433 3.02607 0.00000 8.79259 0.135767 0.000000 -0.052954 15.59797 0.00000 0.61706 -0.135767 0.000000 0.052954 22.51697 4.91530 7.98879 0.029606 0.043093 -0.099411 15.49660 4.91530 1.48379 -0.029606 0.043093 0.099411 5.80183 3.10351 1.45232 -0.029606 -0.043093 0.099411 12.82220 3.10351 7.95732 0.029606 -0.043093 -0.099411 9.31202 0.00000 4.70482 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.46463 4.00941 4.68909 0.000000 0.000000 -0.000000 14.15940 4.00941 4.72056 0.000000 0.000000 -0.000000 19.20197 3.98745 2.37916 -0.031400 -0.125861 0.066743 18.81161 3.98745 7.09341 0.031400 -0.125861 -0.066743 9.11684 4.03137 7.06195 0.031400 0.125861 -0.066743 9.50720 4.03137 2.34770 -0.031400 0.125861 0.066743 20.87373 5.31913 4.90023 -0.035112 -1.295560 -0.273995 17.13985 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17.86533 1.72437 3.32775 -0.608387 -0.317729 0.016798 8.17056 6.29444 3.29628 -0.608387 0.317729 0.016798 10.45347 6.29444 6.11336 0.608387 0.317729 -0.016798 18.67989 1.55873 6.58054 -0.151050 0.284401 0.368391 19.33368 1.55873 2.89203 0.151050 0.284401 -0.368391 9.63891 6.46008 2.86057 0.151050 -0.284401 -0.368391 8.98513 6.46008 6.54908 -0.151050 -0.284401 0.368391 3.62630 2.02368 3.06650 0.052950 -0.254686 0.017437 14.99774 2.02368 6.34314 -0.052950 -0.254686 -0.017437 24.69251 5.99514 6.37461 -0.052950 0.254686 -0.017437 13.32107 5.99514 3.09797 0.052950 0.254686 0.017437 22.12879 3.26327 2.80939 -0.392378 0.062837 -0.190464 15.88478 3.26327 6.66318 0.392378 0.062837 0.190464 6.19001 4.75554 6.63172 0.392378 -0.062837 0.190464 12.43402 4.75554 2.77793 -0.392378 -0.062837 -0.190464 12.79789 0.00000 7.57276 0.287624 0.000000 -0.239923 5.82615 0.00000 1.83689 -0.287624 0.000000 0.239923 11.90057 0.00000 8.86647 -0.090799 -0.000000 0.135261 6.72346 0.00000 0.54318 0.090799 0.000000 -0.135261 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7356743394 eV energy without entropy= -687.7356743394 energy(sigma->0) = -687.73567434 d Force = 0.4487243E+00[-0.603E+00, 0.150E+01] d Energy = 0.6210352E+00-0.172E+00 d Force = 0.1758657E+03[ 0.171E+03, 0.181E+03] d Ewald = 0.3454525E+03-0.170E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.621035 1 .order -0.624392 -1.839163 0.590380 (g-gl).g = 0.205E+01 g.g = 0.208E+01 gl.gl = 0.388E+01 g(Force) = 0.190E+01 g(Stress)= 0.183E+00 ortho = 0.277E-01 gamma = 0.52897 trial = 0.87707 opt step = 0.66260 (harmonic = 0.66394) maximal distance =0.03759374 next E = -687.807907 (d E = -0.69327) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2928524E+00 (-0.1630600E+01) number of electron 560.0000093 magnetization augmentation part 35.3250916 magnetization free energy = -0.675371276715E+03 energy without entropy= -0.675371276715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1162227E+00 (-0.7015457E-01) number of electron 560.0000092 magnetization augmentation part 35.1135674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 1.0438 free energy = -0.675255054057E+03 energy without entropy= -0.675255054057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.1706409E-01 (-0.4616148E-02) number of electron 560.0000092 magnetization augmentation part 35.0950626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.2081 1.3466 free energy = -0.675237989967E+03 energy without entropy= -0.675237989967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.1933583E-02 (-0.1329765E-02) number of electron 560.0000092 magnetization augmentation part 35.1373419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 1.6352 1.0736 0.8892 free energy = -0.675236056384E+03 energy without entropy= -0.675236056384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8224 total energy-change (2. order) : 0.8395371E-05 (-0.1001998E-03) number of electron 560.0000092 magnetization augmentation part 35.1387289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.0955 1.2378 1.1094 1.1094 free energy = -0.675236047989E+03 energy without entropy= -0.675236047989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.6292583E-05 (-0.1979468E-04) number of electron 560.0000092 magnetization augmentation part 35.1438214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.4128 1.5290 0.9060 1.1609 1.1609 free energy = -0.675236041696E+03 energy without entropy= -0.675236041696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7552 total energy-change (2. order) : 0.3397188E-04 (-0.5807981E-05) number of electron 560.0000092 magnetization augmentation part 35.1435541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.1520 1.9694 1.0336 1.0336 1.1997 0.8996 free energy = -0.675236007724E+03 energy without entropy= -0.675236007724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.3262685E-05 (-0.2532434E-05) number of electron 560.0000092 magnetization augmentation part 35.1435541 magnetization free energy = -0.675236004462E+03 energy without entropy= -0.675236004462E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9984 2 -34.9984 3 -34.6593 4 -34.6593 5 -34.5969 6 -34.5969 7 -34.5969 8 -34.5969 9 -38.9231 10 -38.8074 11 -38.4309 12 -38.4309 13 -38.2518 14 -38.2518 15 -38.2518 16 -38.2518 17 -94.7560 18 -94.7561 19 -94.7560 20 -94.7561 21 -94.4894 22 -94.4894 23 -94.4894 24 -94.4894 25 -93.6810 26 -93.6810 27 -93.4103 28 -93.4103 29 -93.0646 30 -93.0646 31 -93.0646 32 -93.0646 33 -74.0250 34 -74.0250 35 -74.0250 36 -74.0250 37 -74.1823 38 -74.1823 39 -74.1823 40 -74.1823 41 -74.2959 42 -74.2959 43 -74.2959 44 -74.2959 45 -74.4909 46 -74.4908 47 -74.4909 48 -74.4908 49 -74.2680 50 -74.2680 51 -74.2680 52 -74.2680 53 -74.1897 54 -74.1897 55 -74.1897 56 -74.1897 57 -74.3613 58 -74.3613 59 -74.3613 60 -74.3613 61 -73.8609 62 -73.8609 63 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-.211E-12 -.142E-13 0.888E-15 0.000E+00 0.213E-13 0.428E-11 -.392E-11 0.676E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.12485 0.00000 3.96466 0.200547 0.000000 0.009538 5.54187 0.00000 5.45352 -0.200547 0.000000 -0.009538 3.02763 0.00000 8.80834 0.122267 0.000000 -0.041478 15.63909 0.00000 0.60984 -0.122267 0.000000 0.041478 22.56969 4.92215 7.99437 0.035542 0.043013 -0.105679 15.53622 4.92215 1.47648 -0.035542 0.043013 0.105679 5.81662 3.10871 1.45015 -0.035542 -0.043013 0.105679 12.85010 3.10871 7.96803 0.035542 -0.043013 -0.105679 9.33336 0.00000 4.70909 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47356 4.01543 4.69592 -0.000000 0.000000 0.000000 14.19316 4.01543 4.72226 -0.000000 0.000000 0.000000 19.24998 3.99316 2.37426 -0.024648 -0.092200 0.038254 18.85593 3.99316 7.09659 0.024648 -0.092200 -0.038254 9.13634 4.03771 7.07026 0.024648 0.092200 -0.038254 9.53039 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0.00000 8.88162 0.038663 0.000000 0.099690 6.74809 0.00000 0.53655 -0.038663 0.000000 -0.099690 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8070682349 eV energy without entropy= -687.8070682349 energy(sigma->0) = -687.80706823 d Force = 0.8609152E-01[ 0.231E-01, 0.149E+00] d Energy = 0.7139390E-01 0.147E-01 d Force =-0.4249730E+02[-0.428E+02,-0.422E+02] d Ewald =-0.8415483E+02 0.417E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.7804984E+00 (-0.1637886E+02) number of electron 560.0000066 magnetization augmentation part 34.5980766 magnetization free energy = -0.676016506080E+03 energy without entropy= -0.676016506080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.9392264E+00 (-0.6838816E+00) number of electron 560.0000067 magnetization augmentation part 35.1703995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 1.2724 free energy = -0.675077279698E+03 energy without entropy= -0.675077279698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) : 0.1371265E+00 (-0.5731486E-01) number of electron 560.0000067 magnetization augmentation part 35.2899231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 1.0481 1.6789 free energy = -0.674940153191E+03 energy without entropy= -0.674940153191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.1898161E-01 (-0.1011450E-01) number of electron 560.0000067 magnetization augmentation part 35.1527349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 2.1321 1.0604 1.0604 free energy = -0.674921171584E+03 energy without entropy= -0.674921171584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7968 total energy-change (2. order) : 0.2449444E-04 (-0.1197500E-02) number of electron 560.0000067 magnetization augmentation part 35.1417001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 1.9346 1.0691 1.0691 1.4492 free energy = -0.674921147089E+03 energy without entropy= -0.674921147089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.6933071E-05 (-0.2749247E-03) number of electron 560.0000067 magnetization augmentation part 35.1368519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 1.8710 1.8710 1.0099 1.0099 1.2874 free energy = -0.674921140156E+03 energy without entropy= -0.674921140156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.3404285E-04 (-0.4785338E-04) number of electron 560.0000067 magnetization augmentation part 35.1351831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 2.1276 2.1276 1.3246 0.9827 1.0328 1.0328 free energy = -0.674921106114E+03 energy without entropy= -0.674921106114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8032 total energy-change (2. order) : 0.2275419E-04 (-0.1202747E-04) number of electron 560.0000067 magnetization augmentation part 35.1335144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.5286 1.8498 1.8498 1.0248 1.0248 1.0295 1.0295 free energy = -0.674921083359E+03 energy without entropy= -0.674921083359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7584 total energy-change (2. order) : 0.9217227E-05 (-0.6533866E-05) number of electron 560.0000067 magnetization augmentation part 35.1335144 magnetization free energy = -0.674921074142E+03 energy without entropy= -0.674921074142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7586 2 -34.7586 3 -34.5128 4 -34.5128 5 -34.4379 6 -34.4379 7 -34.4379 8 -34.4379 9 -38.3324 10 -38.4921 11 -38.1579 12 -38.1579 13 -38.1387 14 -38.1387 15 -38.1387 16 -38.1387 17 -94.5450 18 -94.5450 19 -94.5450 20 -94.5450 21 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0.140038 -0.000000 -0.021216 2.21200 0.00000 5.78349 -0.223888 -0.000000 -0.196247 16.36320 0.00000 3.58931 0.223888 -0.000000 0.196247 22.67503 6.24002 1.36662 -0.153704 0.043198 -0.021503 15.22718 6.24002 8.09203 0.153704 0.043198 0.021503 5.56368 1.75872 8.04911 0.153704 -0.043198 0.021503 13.01152 1.75872 1.32370 -0.153704 -0.043198 -0.021503 20.02633 3.73037 8.59076 -0.143285 0.514002 -0.255700 17.87588 3.73037 0.86789 0.143285 0.514002 0.255700 8.21237 4.26837 0.82497 0.143285 -0.514002 0.255700 10.36283 4.26837 8.54783 -0.143285 -0.514002 -0.255700 20.40332 4.28646 3.93366 -0.298009 -0.953294 -0.736763 17.49890 4.28646 5.52500 0.298009 -0.953294 0.736763 7.83539 3.71229 5.48207 0.298009 0.953294 0.736763 10.73981 3.71229 3.89073 -0.298009 0.953294 -0.736763 20.27649 5.00582 6.22903 -0.179301 -0.122956 0.406213 17.62573 5.00582 3.22962 0.179301 -0.122956 -0.406213 7.96222 2.99293 3.18670 0.179301 0.122956 -0.406213 10.61298 2.99293 6.18611 -0.179301 0.122956 0.406213 20.38628 6.65645 4.46736 0.227679 -0.724478 -0.055189 17.51594 6.65645 4.99130 -0.227679 -0.724478 0.055189 7.85243 1.34230 4.94837 -0.227679 0.724478 0.055189 10.72277 1.34230 4.42443 0.227679 0.724478 -0.055189 19.98330 1.35472 9.02991 0.197254 0.405384 -0.020356 17.91891 1.35472 0.42874 -0.197254 0.405384 0.020356 8.25541 6.64403 0.38581 -0.197254 -0.405384 0.020356 10.31980 6.64403 8.98699 0.197254 -0.405384 -0.020356 20.69078 2.94224 1.58227 -0.038004 -0.027958 0.443381 17.21144 2.94224 7.87639 0.038004 -0.027958 -0.443381 7.54793 5.05651 7.83346 0.038004 0.027958 -0.443381 11.02727 5.05651 1.53934 -0.038004 0.027958 0.443381 22.29560 5.34405 4.98988 0.033512 -0.000211 -0.019807 15.60661 5.34405 4.46878 -0.033512 -0.000211 0.019807 5.94311 2.65469 4.42585 -0.033512 0.000211 0.019807 12.63209 2.65469 4.94695 0.033512 0.000211 -0.019807 3.36826 2.65492 0.18314 0.028970 0.015259 -0.010772 15.20694 2.65492 9.18966 -0.028970 0.015259 0.010772 24.87045 5.34383 9.23259 -0.028970 -0.015259 0.010772 13.03177 5.34383 0.22607 0.028970 -0.015259 -0.010772 0.58893 0.00000 1.98391 1.008238 -0.000000 1.188237 17.98628 0.00000 7.38889 -1.008238 -0.000000 -1.188237 9.55808 0.00000 6.76238 0.184808 -0.000000 0.435675 9.01713 0.00000 2.61042 -0.184808 -0.000000 -0.435675 3.60672 2.76443 6.09019 -0.414385 -0.447507 -0.019289 14.96848 2.76443 3.28261 0.414385 -0.447507 0.019289 24.63199 5.23431 3.32554 0.414385 0.447507 0.019289 13.27023 5.23431 6.13312 -0.414385 0.447507 -0.019289 19.68926 5.67320 1.44659 0.709774 0.466857 0.048556 18.21296 5.67320 8.01207 -0.709774 0.466857 -0.048556 8.54945 2.32555 7.96914 -0.709774 -0.466857 -0.048556 10.02575 2.32555 1.40366 0.709774 -0.466857 0.048556 19.23316 2.19908 6.12774 0.553676 -0.983363 0.346904 18.66906 2.19908 3.33092 -0.553676 -0.983363 -0.346904 9.00555 5.79967 3.28799 -0.553676 0.983363 -0.346904 9.56965 5.79967 6.08481 0.553676 0.983363 0.346904 3.55725 2.99277 3.19881 -0.732958 -0.220153 -0.579614 15.01795 2.99277 6.17399 0.732958 -0.220153 0.579614 24.68146 5.00597 6.21692 0.732958 0.220153 0.579614 13.22076 5.00597 3.24173 -0.732958 0.220153 -0.579614 11.82182 0.00000 7.84006 0.664772 -0.000000 0.367037 6.75338 0.00000 1.53275 -0.664772 -0.000000 -0.367037 1.56122 0.00000 2.23576 -0.311710 -0.000000 -0.435025 17.01398 0.00000 7.13704 0.311710 -0.000000 0.435025 0.13614 0.00000 2.84896 -0.206017 -0.000000 0.013740 18.43906 0.00000 6.52384 0.206017 -0.000000 -0.013740 10.53959 0.00000 7.07953 -0.388570 -0.000000 0.206390 8.03561 0.00000 2.29327 0.388570 -0.000000 -0.206390 9.01072 0.00000 7.57436 0.166922 -0.000000 -0.256795 9.56448 0.00000 1.79844 -0.166922 -0.000000 0.256795 4.26993 2.42696 6.77128 -0.157687 -0.009999 -0.100894 14.30527 2.42696 2.60152 0.157687 -0.009999 0.100894 23.96878 5.57179 2.64444 0.157687 0.009999 0.100894 13.93344 5.57179 6.81421 -0.157687 0.009999 -0.100894 3.01705 1.98881 5.86264 0.481183 0.405774 0.161672 15.55815 1.98881 3.51016 -0.481183 0.405774 -0.161672 25.22166 6.00994 3.55309 -0.481183 -0.405774 -0.161672 12.68056 6.00994 5.90557 0.481183 -0.405774 0.161672 20.66991 5.88166 1.42037 -0.229972 -0.310000 -0.091400 17.23231 5.88166 8.03829 0.229972 -0.310000 0.091400 7.56880 2.11709 7.99536 0.229972 0.310000 0.091400 11.00640 2.11709 1.37744 -0.229972 0.310000 -0.091400 19.31613 6.40396 1.97291 -0.275128 -0.201543 0.427354 18.58608 6.40396 7.48575 0.275128 -0.201543 -0.427354 8.92258 1.59478 7.44282 0.275128 0.201543 -0.427354 9.65263 1.59478 1.92998 -0.275128 0.201543 0.427354 20.11619 1.71105 6.12772 -0.917307 0.474978 0.011650 17.78603 1.71105 3.33094 0.917307 0.474978 -0.011650 8.12252 6.28770 3.28801 0.917307 -0.474978 -0.011650 10.45268 6.28770 6.08479 -0.917307 -0.474978 0.011650 18.61030 1.57407 6.58679 0.495500 0.809823 -0.058679 19.29192 1.57407 2.87187 -0.495500 0.809823 0.058679 9.62841 6.42467 2.82894 -0.495500 -0.809823 0.058679 8.94679 6.42467 6.54386 0.495500 -0.809823 -0.058679 3.61538 2.01294 3.05085 0.113294 0.140324 0.118065 14.95982 2.01294 6.32196 -0.113294 0.140324 -0.118065 24.62333 5.98581 6.36488 -0.113294 -0.140324 -0.118065 13.27889 5.98581 3.09377 0.113294 -0.140324 0.118065 22.04498 3.24949 2.80934 0.342723 -0.090013 0.193079 15.85723 3.24949 6.64932 -0.342723 -0.090013 -0.193079 6.19372 4.74926 6.60639 -0.342723 0.090013 -0.193079 12.38148 4.74926 2.76641 0.342723 0.090013 0.193079 12.77182 0.00000 7.54789 -0.030068 -0.000000 -0.389247 5.80338 0.00000 1.82492 0.030068 -0.000000 0.389247 11.88481 0.00000 8.82340 -0.331914 -0.000000 0.034880 6.69039 0.00000 0.54940 0.331914 -0.000000 -0.034880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7322946077 eV energy without entropy= -687.7322946077 energy(sigma->0) = -687.73229461 d Force =-0.5762767E-01[-0.103E+01, 0.917E+00] d Energy =-0.7477363E-01 0.171E-01 d Force = 0.2663947E+02[ 0.235E+02, 0.298E+02] d Ewald = 0.1575125E+03-0.131E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.074774 1 .order 0.076973 -1.024215 1.178161 (g-gl).g = 0.127E+01 g.g = 0.122E+01 gl.gl = 0.208E+01 g(Force) = 0.117E+01 g(Stress)= 0.533E-01 ortho = 0.691E-02 gamma = 0.61082 trial = 0.83417 opt step = 0.38918 (harmonic = 0.38793) maximal distance =0.01875343 next E = -688.046211 (d E = -0.23914) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.7445889E+00 (-0.4655281E+01) number of electron 560.0000083 magnetization augmentation part 35.4487902 magnetization free energy = -0.675665672257E+03 energy without entropy= -0.675665672257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.2552316E+00 (-0.1722413E+00) number of electron 560.0000082 magnetization augmentation part 35.1362298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 1.2430 free energy = -0.675410440630E+03 energy without entropy= -0.675410440630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.4182304E-01 (-0.1871037E-01) number of electron 560.0000082 magnetization augmentation part 35.0516910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 1.2326 1.7092 free energy = -0.675368617589E+03 energy without entropy= -0.675368617589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.5999482E-02 (-0.3421019E-02) number of electron 560.0000082 magnetization augmentation part 35.1370473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 2.4687 1.0357 1.0575 free energy = -0.675362618107E+03 energy without entropy= -0.675362618107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7584 total energy-change (2. order) : 0.3841346E-03 (-0.5370187E-03) number of electron 560.0000082 magnetization augmentation part 35.1407294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 1.9965 1.0664 1.0664 1.3816 free energy = -0.675362233973E+03 energy without entropy= -0.675362233973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) : 0.1894988E-03 (-0.1711988E-03) number of electron 560.0000082 magnetization augmentation part 35.1370819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 2.2966 1.4673 1.4673 0.9718 0.9718 free energy = -0.675362044474E+03 energy without entropy= -0.675362044474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.6015772E-04 (-0.3126423E-04) number of electron 560.0000082 magnetization augmentation part 35.1368507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.1363 1.7572 1.4154 0.8796 1.0217 1.0217 free energy = -0.675361984316E+03 energy without entropy= -0.675361984316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6272 total energy-change (2. order) : 0.1614623E-04 (-0.3967296E-05) number of electron 560.0000082 magnetization augmentation part 35.1380765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.2889 1.7981 1.7981 1.0576 1.0576 0.9156 0.9156 free energy = -0.675361968170E+03 energy without entropy= -0.675361968170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1207315E-04 (-0.1296504E-05) number of electron 560.0000082 magnetization augmentation part 35.1383594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 2.5944 2.0229 1.6847 1.3220 1.0230 1.0230 0.9337 0.9337 free energy = -0.675361956097E+03 energy without entropy= -0.675361956097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.6296119E-05 (-0.8730658E-06) number of electron 560.0000082 magnetization augmentation part 35.1383594 magnetization free energy = -0.675361949801E+03 energy without entropy= -0.675361949801E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8852 2 -34.8852 3 -34.5922 4 -34.5922 5 -34.5235 6 -34.5235 7 -34.5235 8 -34.5235 9 -38.6451 10 -38.6628 11 -38.3037 12 -38.3037 13 -38.1999 14 -38.1999 15 -38.1999 16 -38.1999 17 -94.6556 18 -94.6556 19 -94.6556 20 -94.6556 21 -94.4344 22 -94.4344 23 -94.4344 24 -94.4344 25 -93.6693 26 -93.6693 27 -93.4361 28 -93.4361 29 -93.0472 30 -93.0472 31 -93.0472 32 -93.0472 33 -74.0539 34 -74.0539 35 -74.0539 36 -74.0539 37 -74.2497 38 -74.2497 39 -74.2497 40 -74.2497 41 -74.2391 42 -74.2391 43 -74.2391 44 -74.2391 45 -74.2544 46 -74.2544 47 -74.2544 48 -74.2544 49 -74.1408 50 -74.1408 51 -74.1408 52 -74.1408 53 -74.1963 54 -74.1963 55 -74.1963 56 -74.1963 57 -74.2415 58 -74.2415 59 -74.2415 60 -74.2415 61 -73.7766 62 -73.7765 63 -73.7766 64 -73.7765 65 -76.3230 66 -76.3230 67 -75.6724 68 -75.6724 69 -74.8148 70 -74.8148 71 -74.8148 72 -74.8148 73 -74.4584 74 -74.4585 75 -74.4584 76 -74.4585 77 -74.8134 78 -74.8134 79 -74.8134 80 -74.8134 81 -74.8062 82 -74.8062 83 -74.8062 84 -74.8062 85 -75.1990 86 -75.1990 87 -39.4281 88 -39.4281 89 -40.4260 90 -40.4260 91 -38.2593 92 -38.2593 93 -40.0154 94 -40.0154 95 -37.9486 96 -37.9485 97 -37.9486 98 -37.9485 99 -38.3648 100 -38.3649 101 -38.3648 102 -38.3649 103 -37.7795 104 -37.7796 105 -37.7795 106 -37.7796 107 -38.5186 108 -38.5185 109 -38.5186 110 -38.5185 111 -38.3686 112 -38.3687 113 -38.3686 114 -38.3687 115 -38.7975 116 -38.7977 117 -38.7975 118 -38.7977 119 -38.2866 120 -38.2867 121 -38.2866 122 -38.2867 123 -38.0746 124 -38.0747 125 -38.0746 126 -38.0747 127 -38.5730 128 -38.5730 129 -38.7001 130 -38.7001 E-fermi : 0.0399 XC(G=0): -8.7796 alpha+bet : -8.1242 Fermi energy: 0.0399008001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.135972 0.004497 19.75682 5.70000 1.43611 0.144829 0.181285 0.040108 18.25407 5.70000 8.02905 -0.144829 0.181285 -0.040108 8.56064 2.31588 7.99497 -0.144829 -0.181285 -0.040108 10.06339 2.31588 1.40204 0.144829 -0.181285 0.040108 19.28717 2.18496 6.13607 0.190181 -0.146920 0.140190 18.72371 2.18496 3.32909 -0.190181 -0.146920 -0.140190 9.03028 5.83092 3.29502 -0.190181 0.146920 -0.140190 9.59375 5.83092 6.10199 0.190181 0.146920 0.140190 3.55900 2.99385 3.20797 -0.251565 -0.029583 -0.246556 15.06502 2.99385 6.18904 0.251565 -0.029583 0.246556 24.75845 5.02203 6.22312 0.251565 0.029583 0.246556 13.25243 5.02203 3.24204 -0.251565 0.029583 -0.246556 11.86123 0.00000 7.87256 0.249867 0.000000 0.122392 6.76279 0.00000 1.52445 -0.249867 0.000000 -0.122392 1.55978 0.00000 2.22409 0.166706 0.000000 -0.022776 17.06424 0.00000 7.17292 -0.166706 0.000000 0.022776 0.11531 0.00000 2.85258 -0.023508 0.000000 0.174197 18.50872 0.00000 6.54443 0.023508 0.000000 -0.174197 10.54415 0.00000 7.08791 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1.91378 -0.084953 0.276416 0.389208 20.15772 1.71895 6.13820 -0.185775 0.099765 -0.010251 17.85316 1.71895 3.32696 0.185775 0.099765 0.010251 8.15973 6.29693 3.29288 0.185775 -0.099765 0.010251 10.46429 6.29693 6.10413 -0.185775 -0.099765 -0.010251 18.67373 1.56317 6.58179 0.104283 0.518410 0.196317 19.33715 1.56317 2.88337 -0.104283 0.518410 -0.196317 9.64373 6.45271 2.84929 -0.104283 -0.518410 -0.196317 8.98030 6.45271 6.54771 0.104283 -0.518410 0.196317 3.62656 2.01943 3.06168 0.056315 -0.038637 0.056404 14.99747 2.01943 6.33533 -0.056315 -0.038637 -0.056404 24.69089 5.99645 6.36941 -0.056315 0.038637 -0.056404 13.31999 5.99645 3.09575 0.056315 0.038637 0.056404 22.11971 3.26170 2.80657 -0.022635 -0.047577 -0.003684 15.89117 3.26170 6.65859 0.022635 -0.047577 0.003684 6.19774 4.75418 6.62451 0.022635 0.047577 0.003684 12.42628 4.75418 2.77250 -0.022635 0.047577 -0.003684 12.80185 0.00000 7.56128 0.096108 0.000000 -0.219581 5.82218 0.00000 1.83573 -0.096108 0.000000 0.219581 11.90281 0.00000 8.85448 -0.130384 0.000000 0.072678 6.72121 0.00000 0.54252 0.130384 0.000000 -0.072678 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0455129103 eV energy without entropy= -688.0455129103 energy(sigma->0) = -688.04551291 d Force = 0.2743692E+00[-0.587E-02, 0.555E+00] d Energy = 0.3132183E+00-0.388E-01 d Force =-0.1358531E+02[-0.145E+02,-0.127E+02] d Ewald =-0.8352202E+02 0.699E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1072468E+00 (-0.3693109E+01) number of electron 560.0000085 magnetization augmentation part 35.0851097 magnetization free energy = -0.675469202944E+03 energy without entropy= -0.675469202944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2434037E-01 (-0.1066116E+00) number of electron 560.0000085 magnetization augmentation part 35.2227203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 1.3387 free energy = -0.675493543318E+03 energy without entropy= -0.675493543318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1637099E-01 (-0.6659109E-02) number of electron 560.0000085 magnetization augmentation part 35.2809350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 1.0049 1.9985 free energy = -0.675477172331E+03 energy without entropy= -0.675477172331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1623404E-02 (-0.1460371E-02) number of electron 560.0000085 magnetization augmentation part 35.2445521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 2.2455 1.1097 1.1097 free energy = -0.675475548927E+03 energy without entropy= -0.675475548927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.1022413E-03 (-0.2294258E-03) number of electron 560.0000085 magnetization augmentation part 35.2361314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 2.4130 0.9702 1.1829 1.1829 free energy = -0.675475446686E+03 energy without entropy= -0.675475446686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.1611334E-06 (-0.3826695E-04) number of electron 560.0000085 magnetization augmentation part 35.2343383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 1.9313 1.9313 1.0088 1.0088 0.9752 free energy = -0.675475446847E+03 energy without entropy= -0.675475446847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.8615752E-05 (-0.7948428E-05) number of electron 560.0000085 magnetization augmentation part 35.2343383 magnetization free energy = -0.675475438231E+03 energy without entropy= -0.675475438231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8983 2 -34.8983 3 -34.5841 4 -34.5841 5 -34.5002 6 -34.5002 7 -34.5002 8 -34.5002 9 -38.7073 10 -38.6673 11 -38.3298 12 -38.3298 13 -38.1334 14 -38.1334 15 -38.1334 16 -38.1334 17 -94.5951 18 -94.5951 19 -94.5951 20 -94.5951 21 -94.3579 22 -94.3579 23 -94.3579 24 -94.3579 25 -93.6855 26 -93.6855 27 -93.3949 28 -93.3949 29 -93.0596 30 -93.0597 31 -93.0596 32 -93.0597 33 -73.9684 34 -73.9684 35 -73.9684 36 -73.9684 37 -74.0956 38 -74.0956 39 -74.0956 40 -74.0956 41 -74.1465 42 -74.1465 43 -74.1465 44 -74.1465 45 -74.3119 46 -74.3119 47 -74.3119 48 -74.3119 49 -74.0887 50 -74.0887 51 -74.0887 52 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XC(G=0): -8.8001 alpha+bet : -8.1652 Fermi energy: 0.1253710514 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6340 2.00000 2 -27.6340 2.00000 3 -27.3398 2.00000 4 -27.3396 2.00000 5 -27.2506 2.00000 6 -27.2505 2.00000 7 -27.2417 2.00000 8 -27.2416 2.00000 9 -23.2909 2.00000 10 -23.2783 2.00000 11 -23.2208 2.00000 12 -23.2172 2.00000 13 -23.0206 2.00000 14 -23.0120 2.00000 15 -22.9562 2.00000 16 -22.9494 2.00000 17 -21.0206 2.00000 18 -21.0057 2.00000 19 -20.5090 2.00000 20 -20.4909 2.00000 21 -19.7461 2.00000 22 -19.7427 2.00000 23 -19.5824 2.00000 24 -19.5804 2.00000 25 -19.5760 2.00000 26 -19.5099 2.00000 27 -19.5096 2.00000 28 -19.4796 2.00000 29 -19.4513 2.00000 30 -19.4315 2.00000 31 -19.4015 2.00000 32 -19.3937 2.00000 33 -19.3341 2.00000 34 -19.3250 2.00000 35 -19.2316 2.00000 36 -19.1715 2.00000 37 -19.1527 2.00000 38 -19.0804 2.00000 39 -19.0543 2.00000 40 -19.0040 2.00000 41 -18.9910 2.00000 42 -18.9477 2.00000 43 -18.9419 2.00000 44 -18.9392 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0.643E-03 ----------------------------------------------------------------------------------------------- -.648E-10 -.718E-10 -.136E-09 -.176E-12 0.255E-12 -.142E-13 0.702E-14 0.147E-13 0.107E-13 -.660E-11 -.674E-11 0.943E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.08495 0.00000 3.95744 0.161564 0.000000 0.026079 5.50852 0.00000 5.42335 -0.161564 0.000000 -0.026079 3.03480 0.00000 8.75204 0.073286 -0.000000 -0.062219 15.55867 0.00000 0.62876 -0.073286 0.000000 0.062219 22.48053 4.91476 7.96089 0.017576 0.046743 -0.074585 15.46340 4.91476 1.49702 -0.017576 0.046743 0.074585 5.78817 3.09725 1.45846 -0.017576 -0.046743 0.074585 12.80530 3.09725 7.92234 0.017576 -0.046743 -0.074585 9.29673 0.00000 4.69040 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.45912 4.00600 4.67112 0.000000 0.000000 -0.000000 14.13435 4.00600 4.70968 0.000000 0.000000 -0.000000 19.16216 3.97886 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4.75661 2.76775 -0.238819 -0.002748 -0.117056 12.78625 0.00000 7.54400 0.097752 0.000000 -0.224591 5.80721 0.00000 1.83680 -0.097752 0.000000 0.224591 11.88603 0.00000 8.83741 -0.138316 0.000000 0.128159 6.70744 0.00000 0.54339 0.138316 0.000000 -0.128159 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2252248134 eV energy without entropy= -688.2252248134 energy(sigma->0) = -688.22522481 d Force = 0.1973173E+00[ 0.643E-01, 0.330E+00] d Energy = 0.1797119E+00 0.176E-01 d Force =-0.1673426E+02[-0.175E+02,-0.159E+02] d Ewald = 0.1906330E+02-0.358E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.179712 1 .order -0.180033 -0.331185 -0.028881 (g-gl).g = 0.421E+00 g.g = 0.442E+00 gl.gl = 0.122E+01 g(Force) = 0.439E+00 g(Stress)= 0.287E-02 ortho = 0.617E-02 gamma = 0.34436 trial = 0.74517 opt step = 0.81636 (harmonic = 0.81636) maximal distance =0.02941573 next E = -688.226926 (d E = -0.18141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) : 0.5150840E-02 (-0.3365958E-01) number of electron 560.0000084 magnetization augmentation part 35.2276722 magnetization free energy = -0.675470296007E+03 energy without entropy= -0.675470296007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2298592E-03 (-0.9941433E-03) number of electron 560.0000084 magnetization augmentation part 35.2410273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 1.2968 free energy = -0.675470525866E+03 energy without entropy= -0.675470525866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1729740E-03 (-0.6567209E-04) number of electron 560.0000084 magnetization augmentation part 35.2468439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 1.0327 2.0270 free energy = -0.675470352892E+03 energy without entropy= -0.675470352892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1970409E-04 (-0.1490012E-04) number of electron 560.0000084 magnetization augmentation part 35.2433838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 2.3768 1.1012 1.1012 free energy = -0.675470333188E+03 energy without entropy= -0.675470333188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2762623E-05 (-0.2631431E-05) number of electron 560.0000084 magnetization augmentation part 35.2433838 magnetization free energy = -0.675470335950E+03 energy without entropy= -0.675470335950E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9039 2 -34.9039 3 -34.5854 4 -34.5854 5 -34.5002 6 -34.5002 7 -34.5002 8 -34.5002 9 -38.7155 10 -38.6664 11 -38.3357 12 -38.3358 13 -38.1245 14 -38.1245 15 -38.1245 16 -38.1245 17 -94.5895 18 -94.5895 19 -94.5895 20 -94.5895 21 -94.3493 22 -94.3493 23 -94.3493 24 -94.3493 25 -93.6897 26 -93.6897 27 -93.3909 28 -93.3909 29 -93.0630 30 -93.0631 31 -93.0630 32 -93.0631 33 -73.9576 34 -73.9575 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0.058035 22.06908 3.25479 2.80628 -0.261038 0.007517 -0.128273 15.86846 3.25479 6.65093 0.261038 0.007517 0.128273 6.19496 4.75685 6.61195 0.261038 -0.007517 0.128273 12.39559 4.75685 2.76730 -0.261038 -0.007517 -0.128273 12.78477 0.00000 7.54235 0.097924 0.000000 -0.224984 5.80578 0.00000 1.83690 -0.097924 0.000000 0.224984 11.88442 0.00000 8.83578 -0.139407 0.000000 0.133327 6.70613 0.00000 0.54347 0.139407 0.000000 -0.133327 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2263451157 eV energy without entropy= -688.2263451157 energy(sigma->0) = -688.22634512 d Force = 0.4842813E-02[ 0.353E-02, 0.616E-02] d Energy = 0.1120302E-02 0.372E-02 d Force =-0.1681606E+01[-0.169E+01,-0.167E+01] d Ewald = 0.1743893E+01-0.343E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9973172E-01 (-0.7447773E+00) number of electron 560.0000068 magnetization augmentation part 35.2218461 magnetization free energy = -0.675570064905E+03 energy without entropy= -0.675570064905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1282094E-01 (-0.1743513E-01) number of electron 560.0000068 magnetization augmentation part 35.2363034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.675582885843E+03 energy without entropy= -0.675582885843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1587836E-02 (-0.3875440E-03) number of electron 560.0000068 magnetization augmentation part 35.2391117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 0.9924 1.7729 free energy = -0.675581298007E+03 energy without entropy= -0.675581298007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.3642192E-03 (-0.3270516E-03) number of electron 560.0000068 magnetization augmentation part 35.2383221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 2.0851 0.9760 0.9760 free energy = -0.675580933788E+03 energy without entropy= -0.675580933788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.1897450E-04 (-0.5301897E-04) number of electron 560.0000068 magnetization augmentation part 35.2379840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.3529 0.8859 1.0640 1.0640 free energy = -0.675580914813E+03 energy without entropy= -0.675580914813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4174501E-05 (-0.1234946E-04) number of electron 560.0000068 magnetization augmentation part 35.2376938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 2.4802 1.1280 1.1280 1.0386 1.0386 free energy = -0.675580918988E+03 energy without entropy= -0.675580918988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.2847111E-05 (-0.8008187E-06) number of electron 560.0000068 magnetization augmentation part 35.2376938 magnetization free energy = -0.675580916140E+03 energy without entropy= -0.675580916140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8948 2 -34.8948 3 -34.5845 4 -34.5845 5 -34.4878 6 -34.4879 7 -34.4878 8 -34.4879 9 -38.6971 10 -38.7022 11 -38.3428 12 -38.3428 13 -38.1468 14 -38.1468 15 -38.1468 16 -38.1468 17 -94.5910 18 -94.5910 19 -94.5910 20 -94.5910 21 -94.3535 22 -94.3535 23 -94.3535 24 -94.3535 25 -93.6859 26 -93.6859 27 -93.3915 28 -93.3915 29 -93.0543 30 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-.257E+01 -.880E-03 0.241E-06 0.433E-03 0.452E+01 0.169E-07 -.795E+02 -.449E+01 0.135E-11 0.877E+02 -.147E+00 0.000E+00 -.811E+01 0.867E-03 -.181E-06 -.123E-04 -.452E+01 -.169E-07 0.795E+02 0.449E+01 -.602E-12 -.877E+02 0.147E+00 0.000E+00 0.811E+01 -.867E-03 0.181E-06 0.123E-04 ----------------------------------------------------------------------------------------------- -.849E-10 -.918E-10 -.235E-09 -.635E-12 0.374E-12 -.426E-12 0.115E-13 -.799E-14 -.124E-13 0.145E-10 -.142E-11 0.550E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.08644 0.00000 3.95679 0.148307 -0.000000 0.025388 5.50183 0.00000 5.41798 -0.148307 -0.000000 -0.025388 3.03868 0.00000 8.74222 0.072284 -0.000000 -0.067054 15.54959 0.00000 0.63255 -0.072284 -0.000000 0.067054 22.47484 4.91870 7.95352 0.010863 0.045234 -0.054632 15.45664 4.91870 1.50198 -0.010863 0.045234 0.054632 5.78504 3.09702 1.46162 -0.010863 -0.045234 0.054632 12.80323 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0.186830 0.022028 12.69941 6.01777 5.90737 -0.009464 0.186830 -0.022028 20.69209 5.88696 1.41373 -0.008843 -0.123074 -0.017790 17.23939 5.88696 8.04177 0.008843 -0.123074 0.017790 7.56779 2.12876 8.00141 0.008843 0.123074 0.017790 11.02048 2.12876 1.37336 -0.008843 0.123074 -0.017790 19.32469 6.40384 1.99053 -0.103935 -0.141221 0.375040 18.60679 6.40384 7.46497 0.103935 -0.141221 -0.375040 8.93519 1.61188 7.42460 0.103935 0.141221 -0.375040 9.65308 1.61188 1.95017 -0.103935 0.141221 0.375040 20.11875 1.72056 6.12676 -0.027142 -0.055469 0.030913 17.81273 1.72056 3.32874 0.027142 -0.055469 -0.030913 8.14112 6.29516 3.28837 0.027142 0.055469 -0.030913 10.44715 6.29516 6.08640 -0.027142 0.055469 0.030913 18.63175 1.60487 6.59648 0.047290 0.196584 0.261168 19.29973 1.60487 2.85902 -0.047290 0.196584 -0.261168 9.62813 6.41085 2.81866 -0.047290 -0.196584 -0.261168 8.96014 6.41085 6.55611 0.047290 -0.196584 0.261168 3.62111 2.01626 3.05564 0.002287 0.104121 0.045151 14.96716 2.01626 6.31913 -0.002287 0.104121 -0.045151 24.63877 5.99946 6.35949 -0.002287 -0.104121 -0.045151 13.29271 5.99946 3.09601 0.002287 -0.104121 0.045151 22.06103 3.25466 2.80520 -0.217855 -0.018853 -0.109788 15.87045 3.25466 6.65030 0.217855 -0.018853 0.109788 6.19885 4.76106 6.60993 0.217855 0.018853 0.109788 12.38942 4.76106 2.76484 -0.217855 0.018853 -0.109788 12.78594 0.00000 7.53563 0.093326 -0.000000 -0.200135 5.80233 0.00000 1.83914 -0.093326 -0.000000 0.200135 11.88296 0.00000 8.83200 -0.114895 -0.000000 0.118009 6.70531 0.00000 0.54277 0.114895 -0.000000 -0.118009 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3435293893 eV energy without entropy= -688.3435293893 energy(sigma->0) = -688.34352939 d Force = 0.1165752E+00[ 0.107E+00, 0.126E+00] d Energy = 0.1171843E+00-0.609E-03 d Force = 0.1824142E+02[ 0.182E+02, 0.182E+02] d Ewald = 0.2158025E+02-0.334E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.117184 1 .order -0.117208 -0.126458 -0.107957 (g-gl).g = 0.897E+00 g.g = 0.890E+00 gl.gl = 0.442E+00 g(Force) = 0.779E+00 g(Stress)= 0.112E+00 ortho =-0.347E-02 gamma = 2.02755 trial = 0.14316 opt step = 0.57265 (harmonic = 0.97852) maximal distance =0.04923997 next E = -688.658518 (d E = -0.43217) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1244711E+00 (-0.6710634E+01) number of electron 560.0000023 magnetization augmentation part 35.1776777 magnetization free energy = -0.675705390104E+03 energy without entropy= -0.675705390104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1161415E+00 (-0.1596788E+00) number of electron 560.0000023 magnetization augmentation part 35.2242668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 0.8994 free energy = -0.675821531608E+03 energy without entropy= -0.675821531608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1431467E-01 (-0.3476167E-02) number of electron 560.0000023 magnetization augmentation part 35.2274536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 1.0039 1.7726 free energy = -0.675807216941E+03 energy without entropy= -0.675807216941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.3494015E-02 (-0.3089998E-02) number of electron 560.0000023 magnetization augmentation part 35.2220965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 2.0564 0.9896 0.9896 free energy = -0.675803722925E+03 energy without entropy= -0.675803722925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2363569E-03 (-0.5180550E-03) number of electron 560.0000023 magnetization augmentation part 35.2218416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.3554 0.9023 1.0654 1.0654 free energy = -0.675803486568E+03 energy without entropy= -0.675803486568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2486640E-04 (-0.1194990E-03) number of electron 560.0000023 magnetization augmentation part 35.2209667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.4857 1.3533 1.0062 1.0367 1.0367 free energy = -0.675803511435E+03 energy without entropy= -0.675803511435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.3923965E-04 (-0.9474814E-05) number of electron 560.0000023 magnetization augmentation part 35.2204741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 2.7414 1.9016 1.0262 1.0262 1.0868 0.8478 free energy = -0.675803472195E+03 energy without entropy= -0.675803472195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.8112009E-05 (-0.4899729E-05) number of electron 560.0000023 magnetization augmentation part 35.2204741 magnetization free energy = -0.675803464083E+03 energy without entropy= -0.675803464083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8636 2 -34.8636 3 -34.5817 4 -34.5817 5 -34.4489 6 -34.4489 7 -34.4489 8 -34.4489 9 -38.6398 10 -38.8156 11 -38.3619 12 -38.3619 13 -38.2195 14 -38.2195 15 -38.2195 16 -38.2195 17 -94.5959 18 -94.5959 19 -94.5959 20 -94.5959 21 -94.3694 22 -94.3694 23 -94.3694 24 -94.3694 25 -93.6739 26 -93.6739 27 -93.3958 28 -93.3958 29 -93.0260 30 -93.0260 31 -93.0260 32 -93.0260 33 -73.9330 34 -73.9330 35 -73.9330 36 -73.9330 37 -74.1388 38 -74.1388 39 -74.1388 40 -74.1388 41 -74.2060 42 -74.2060 43 -74.2060 44 -74.2060 45 -74.2534 46 -74.2534 47 -74.2534 48 -74.2534 49 -74.1444 50 -74.1444 51 -74.1444 52 -74.1444 53 -74.1743 54 -74.1743 55 -74.1743 56 -74.1743 57 -74.2357 58 -74.2357 59 -74.2357 60 -74.2357 61 -73.7470 62 -73.7470 63 -73.7470 64 -73.7470 65 -76.1500 66 -76.1500 67 -75.3800 68 -75.3800 69 -74.7883 70 -74.7882 71 -74.7883 72 -74.7882 73 -74.2974 74 -74.2974 75 -74.2974 76 -74.2974 77 -74.8031 78 -74.8031 79 -74.8031 80 -74.8031 81 -74.7198 82 -74.7198 83 -74.7198 84 -74.7198 85 -75.2175 86 -75.2175 87 -39.3191 88 -39.3191 89 -40.1577 90 -40.1577 91 -37.8650 92 -37.8650 93 -39.6562 94 -39.6562 95 -37.8482 96 -37.8481 97 -37.8482 98 -37.8481 99 -38.4114 100 -38.4114 101 -38.4114 102 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3.87447 0.00000 2.56553 -0.065607 0.000000 0.023146 14.70696 0.00000 6.79582 0.065607 0.000000 -0.023146 2.18906 0.00000 5.75165 -0.132424 0.000000 -0.153676 16.39237 0.00000 3.60970 0.132424 0.000000 0.153676 22.66570 6.26893 1.36937 -0.016033 0.021221 0.021186 15.24760 6.26893 8.08098 0.016033 0.021221 -0.021186 5.58167 1.75905 8.03648 0.016033 -0.021221 -0.021186 12.99977 1.75905 1.32487 -0.016033 -0.021221 0.021186 20.04735 3.74500 8.59947 -0.061326 0.239948 -0.127320 17.86595 3.74500 0.85087 0.061326 0.239948 0.127320 8.20002 4.28298 0.80637 0.061326 -0.239948 0.127320 10.38142 4.28298 8.55498 -0.061326 -0.239948 -0.127320 20.42262 4.29734 3.94220 -0.070231 -0.234817 -0.183282 17.49068 4.29734 5.50814 0.070231 -0.234817 0.183282 7.82475 3.73064 5.46364 0.070231 0.234817 0.183282 10.75668 3.73064 3.89771 -0.070231 0.234817 -0.183282 20.28520 5.03996 6.23039 -0.067630 0.076491 0.341493 17.62810 5.03996 3.21995 0.067630 0.076491 -0.341493 7.96217 2.98802 3.17545 0.067630 -0.076491 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-0.239604 -0.071829 -0.043592 24.85990 5.37064 9.22361 -0.239604 0.071829 -0.043592 13.05340 5.37064 0.22674 0.239604 0.071829 0.043592 0.62339 0.00000 2.02622 -0.053479 0.000000 0.222956 17.95804 0.00000 7.33513 0.053479 0.000000 -0.222956 9.58084 0.00000 6.76789 0.130511 0.000000 0.184123 9.00059 0.00000 2.59346 -0.130511 0.000000 -0.184123 3.59201 2.76729 6.08974 0.133898 0.145568 0.082795 14.98942 2.76729 3.27161 -0.133898 0.145568 -0.082795 24.65536 5.26069 3.31611 -0.133898 -0.145568 -0.082795 13.25794 5.26069 6.13424 0.133898 -0.145568 0.082795 19.71252 5.70693 1.45055 -0.102530 0.160698 0.234570 18.20078 5.70693 7.99979 0.102530 0.160698 -0.234570 8.53485 2.32105 7.95529 0.102530 -0.160698 -0.234570 10.04659 2.32105 1.40606 -0.102530 -0.160698 0.234570 19.26038 2.20522 6.13588 -0.200211 0.334515 -0.034036 18.65292 2.20522 3.31446 0.200211 0.334515 0.034036 8.98699 5.82276 3.26996 0.200211 -0.334515 0.034036 9.59445 5.82276 6.09138 -0.200211 -0.334515 -0.034036 3.54014 2.99782 3.17043 0.042066 -0.016544 0.055378 15.04129 2.99782 6.19092 -0.042066 -0.016544 -0.055378 24.70722 5.03016 6.23542 -0.042066 0.016544 -0.055378 13.20608 5.03016 3.21493 0.042066 0.016544 0.055378 11.85183 0.00000 7.83862 0.220505 0.000000 0.078210 6.72960 0.00000 1.52273 -0.220505 0.000000 -0.078210 1.58356 0.00000 2.23902 0.337309 0.000000 0.033725 16.99787 0.00000 7.12233 -0.337309 0.000000 -0.033725 0.14199 0.00000 2.87189 0.002330 0.000000 0.191336 18.43945 0.00000 6.48946 -0.002330 0.000000 -0.191336 10.55357 0.00000 7.11368 -0.314265 0.000000 0.132662 8.02786 0.00000 2.24767 0.314265 0.000000 -0.132662 9.00464 0.00000 7.55730 0.120508 0.000000 -0.149241 9.57680 0.00000 1.80404 -0.120508 0.000000 0.149241 4.27235 2.44067 6.76349 -0.246521 -0.038805 -0.142414 14.30908 2.44067 2.59786 0.246521 -0.038805 0.142414 23.97502 5.58731 2.64236 0.246521 0.038805 0.142414 13.93828 5.58731 6.80798 -0.246521 0.038805 -0.142414 3.02887 1.99670 5.84671 0.093699 -0.092809 0.053312 15.55256 1.99670 3.51464 -0.093699 -0.092809 -0.053312 25.21849 6.03128 3.55914 -0.093699 0.092809 -0.053312 12.69481 6.03128 5.89121 0.093699 0.092809 0.053312 20.68579 5.89545 1.42197 0.083120 -0.072369 0.002977 17.22751 5.89545 8.02837 -0.083120 -0.072369 -0.002977 7.56158 2.13253 7.98388 -0.083120 0.072369 -0.002977 11.01985 2.13253 1.37747 0.083120 0.072369 0.002977 19.31513 6.39038 2.02999 0.035867 -0.202044 0.196992 18.59817 6.39038 7.42035 -0.035867 -0.202044 -0.196992 8.93223 1.63760 7.37585 -0.035867 0.202044 -0.196992 9.64920 1.63760 1.98550 0.035867 0.202044 0.196992 20.11023 1.72437 6.12003 0.136552 -0.201508 0.065866 17.80307 1.72437 3.33031 -0.136552 -0.201508 -0.065866 8.13713 6.30361 3.28581 -0.136552 0.201508 -0.065866 10.44430 6.30361 6.07553 0.136552 0.201508 0.065866 18.62098 1.64431 6.61433 0.078934 0.004086 0.242804 19.29232 1.64431 2.83601 -0.078934 0.004086 -0.242804 9.62638 6.38367 2.79151 -0.078934 -0.004086 -0.242804 8.95505 6.38367 6.56984 0.078934 -0.004086 0.242804 3.62108 2.01863 3.05331 -0.033026 0.075742 0.008439 14.96035 2.01863 6.30804 0.033026 0.075742 -0.008439 24.62629 6.00935 6.35253 0.033026 -0.075742 -0.008439 13.28701 6.00935 3.09781 -0.033026 -0.075742 0.008439 22.03687 3.25425 2.80196 -0.085800 -0.096485 -0.053835 15.87643 3.25425 6.64838 0.085800 -0.096485 0.053835 6.21050 4.77373 6.60388 0.085800 0.096485 0.053835 12.37093 4.77373 2.75747 -0.085800 0.096485 -0.053835 12.78947 0.00000 7.51550 0.078511 0.000000 -0.126153 5.79197 0.00000 1.84585 -0.078511 0.000000 0.126153 11.87858 0.00000 8.82066 -0.040026 0.000000 0.072855 6.70286 0.00000 0.54069 0.040026 0.000000 -0.072855 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5835161444 eV energy without entropy= -688.5835161444 energy(sigma->0) = -688.58351614 d Force = 0.2381760E+00[ 0.155E+00, 0.322E+00] d Energy = 0.2399868E+00-0.181E-02 d Force = 0.5457490E+02[ 0.545E+02, 0.546E+02] d Ewald = 0.6461196E+02-0.100E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4710631E+00 (-0.2686787E+02) number of electron 560.0000014 magnetization augmentation part 35.1034235 magnetization free energy = -0.675332409064E+03 energy without entropy= -0.675332409064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4774627E+00 (-0.6648963E+00) number of electron 560.0000013 magnetization augmentation part 35.2052937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 0.8779 free energy = -0.675809871759E+03 energy without entropy= -0.675809871759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.5750083E-01 (-0.1403598E-01) number of electron 560.0000013 magnetization augmentation part 35.1966837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 1.0322 1.7200 free energy = -0.675752370931E+03 energy without entropy= -0.675752370931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1513460E-01 (-0.1262829E-01) number of electron 560.0000013 magnetization augmentation part 35.1760446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 1.9988 1.0248 1.0248 free energy = -0.675737236336E+03 energy without entropy= -0.675737236336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.1010839E-02 (-0.2236068E-02) number of electron 560.0000013 magnetization augmentation part 35.1778545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 2.3509 1.0652 1.0652 0.9276 free energy = -0.675736225496E+03 energy without entropy= -0.675736225496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1442220E-03 (-0.4819612E-03) number of electron 560.0000013 magnetization augmentation part 35.1757134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.4870 1.4563 0.9855 1.0372 1.0372 free energy = -0.675736369718E+03 energy without entropy= -0.675736369718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8192 total energy-change (2. order) : 0.1685376E-03 (-0.4297747E-04) number of electron 560.0000013 magnetization augmentation part 35.1741789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 2.7407 1.9663 1.0261 1.0261 0.8452 1.0646 free energy = -0.675736201181E+03 energy without entropy= -0.675736201181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.3224042E-04 (-0.1980210E-04) number of electron 560.0000013 magnetization augmentation part 35.1738659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 2.7313 1.7984 1.3971 1.0643 1.0643 1.0230 0.9210 free energy = -0.675736168940E+03 energy without entropy= -0.675736168940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1299996E-04 (-0.7807615E-05) number of electron 560.0000013 magnetization augmentation part 35.1740466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.5887 2.1006 1.4575 1.0169 1.0169 1.1658 0.8864 0.8864 free energy = -0.675736155940E+03 energy without entropy= -0.675736155940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.5896494E-05 (-0.9625052E-06) number of electron 560.0000013 magnetization augmentation part 35.1740466 magnetization free energy = -0.675736150044E+03 energy without entropy= -0.675736150044E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8019 2 -34.8019 3 -34.5760 4 -34.5760 5 -34.3712 6 -34.3712 7 -34.3712 8 -34.3712 9 -38.5274 10 -39.0416 11 -38.4005 12 -38.4005 13 -38.3718 14 -38.3718 15 -38.3718 16 -38.3718 17 -94.6081 18 -94.6081 19 -94.6081 20 -94.6081 21 -94.4058 22 -94.4058 23 -94.4058 24 -94.4058 25 -93.6500 26 -93.6500 27 -93.4050 28 -93.4050 29 -92.9675 30 -92.9675 31 -92.9675 32 -92.9675 33 -73.8971 34 -73.8971 35 -73.8971 36 -73.8971 37 -74.2287 38 -74.2287 39 -74.2287 40 -74.2287 41 -74.3087 42 -74.3087 43 -74.3087 44 -74.3087 45 -74.1594 46 -74.1594 47 -74.1594 48 -74.1594 49 -74.2395 50 -74.2395 51 -74.2395 52 -74.2395 53 -74.3172 54 -74.3172 55 -74.3172 56 -74.3172 57 -74.1791 58 -74.1791 59 -74.1791 60 -74.1791 61 -73.6921 62 -73.6921 63 -73.6921 64 -73.6921 65 -76.0319 66 -76.0319 67 -75.0948 68 -75.0948 69 -74.7705 70 -74.7705 71 -74.7705 72 -74.7705 73 -74.1845 74 -74.1845 75 -74.1845 76 -74.1845 77 -74.8770 78 -74.8770 79 -74.8770 80 -74.8770 81 -74.6414 82 -74.6414 83 -74.6414 84 -74.6414 85 -75.1691 86 -75.1691 87 -39.3003 88 -39.3003 89 -39.9510 90 -39.9510 91 -37.5812 92 -37.5812 93 -39.0718 94 -39.0718 95 -37.8231 96 -37.8230 97 -37.8231 98 -37.8230 99 -38.3346 100 -38.3346 101 -38.3346 102 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-0.087275 -0.078582 24.80587 5.39716 9.20349 0.449514 0.087275 -0.078582 13.07107 5.39716 0.23654 -0.449514 0.087275 0.078582 0.65381 0.00000 2.05154 -0.662603 -0.000000 -0.045840 17.91395 0.00000 7.28297 0.662603 -0.000000 0.045840 9.60787 0.00000 6.75463 -0.644550 -0.000000 0.872250 8.95989 0.00000 2.57988 0.644550 -0.000000 -0.872250 3.58101 2.77342 6.07943 -0.008295 0.044329 -0.113620 14.98675 2.77342 3.25507 0.008295 0.044329 0.113620 24.64134 5.27907 3.30784 0.008295 -0.044329 0.113620 13.23560 5.27907 6.13219 -0.008295 -0.044329 -0.113620 19.70482 5.72499 1.46227 -0.798977 0.289920 0.734245 18.17212 5.72499 7.97776 0.798977 0.289920 -0.734245 8.51753 2.32750 7.92499 0.798977 -0.289920 -0.734245 10.05023 2.32750 1.40951 -0.798977 -0.289920 0.734245 19.26386 2.22827 6.13835 -0.774623 0.642237 -0.039266 18.61308 2.22827 3.30168 0.774623 0.642237 0.039266 8.95849 5.82422 3.24892 0.774623 -0.642237 0.039266 9.60927 5.82422 6.08558 -0.774623 -0.642237 -0.039266 3.52927 3.00285 3.13841 -0.003834 0.242012 0.216893 15.03849 3.00285 6.19609 0.003834 0.242012 -0.216893 24.69308 5.04965 6.24886 0.003834 -0.242012 -0.216893 13.18386 5.04965 3.19117 -0.003834 -0.242012 0.216893 11.86301 0.00000 7.81399 0.163722 -0.000000 0.124189 6.70475 0.00000 1.52051 -0.163722 -0.000000 -0.124189 1.60850 0.00000 2.25222 0.668950 -0.000000 0.185034 16.95925 0.00000 7.08228 -0.668950 -0.000000 -0.185034 0.16400 0.00000 2.89442 0.125299 -0.000000 0.130532 18.40376 0.00000 6.44008 -0.125299 -0.000000 -0.130532 10.57006 0.00000 7.14369 -0.372872 -0.000000 -0.042641 7.99769 0.00000 2.19081 0.372872 -0.000000 0.042641 8.97776 0.00000 7.53094 0.772368 -0.000000 -0.856599 9.59000 0.00000 1.80356 -0.772368 -0.000000 0.856599 4.27866 2.45777 6.74132 -0.301728 -0.138309 -0.140103 14.28910 2.45777 2.59318 0.301728 -0.138309 0.140103 23.94369 5.59472 2.64595 0.301728 0.138309 0.140103 13.93325 5.59472 6.79408 -0.301728 0.138309 -0.140103 3.03099 1.99418 5.80619 0.303595 0.116648 0.215289 15.53677 1.99418 3.52831 -0.303595 0.116648 -0.215289 25.19136 6.05832 3.58108 -0.303595 -0.116648 -0.215289 12.68558 6.05832 5.85895 0.303595 -0.116648 0.215289 20.67318 5.91241 1.43845 0.275767 0.022314 0.051589 17.20375 5.91241 8.00158 -0.275767 0.022314 -0.051589 7.54916 2.14008 7.94882 -0.275767 -0.022314 -0.051589 11.01859 2.14008 1.38568 0.275767 -0.022314 0.051589 19.29609 6.36331 2.10859 0.381394 -0.386795 -0.306719 18.58085 6.36331 7.33144 -0.381394 -0.386795 0.306719 8.92626 1.68919 7.27868 -0.381394 0.386795 0.306719 9.64150 1.68919 2.05582 0.381394 0.386795 -0.306719 20.09319 1.73199 6.10658 0.451312 -0.507319 0.134010 17.78375 1.73199 3.33345 -0.451312 -0.507319 -0.134010 8.12916 6.32050 3.28068 -0.451312 0.507319 -0.134010 10.43860 6.32050 6.05382 0.451312 0.507319 0.134010 18.59951 1.72342 6.64982 0.235940 -0.290309 0.125439 19.27743 1.72342 2.79022 -0.235940 -0.290309 -0.125439 9.62284 6.32907 2.73745 -0.235940 0.290309 -0.125439 8.94492 6.32907 6.59705 0.235940 0.290309 0.125439 3.62103 2.02337 3.04862 -0.103356 0.039334 -0.056645 14.94673 2.02337 6.28588 0.103356 0.039334 0.056645 24.60132 6.02913 6.33865 0.103356 -0.039334 0.056645 13.27562 6.02913 3.10138 -0.103356 -0.039334 -0.056645 21.98856 3.25341 2.79553 0.180772 -0.244822 0.057184 15.88838 3.25341 6.64450 -0.180772 -0.244822 -0.057184 6.23379 4.79908 6.59174 -0.180772 0.244822 -0.057184 12.33397 4.79908 2.74276 0.180772 0.244822 0.057184 12.79648 0.00000 7.47533 0.047188 -0.000000 0.017752 5.77128 0.00000 1.85917 -0.047188 -0.000000 -0.017752 11.86982 0.00000 8.79794 0.115408 -0.000000 -0.017385 6.69794 0.00000 0.53657 -0.115408 -0.000000 0.017385 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5428181248 eV energy without entropy= -688.5428181248 energy(sigma->0) = -688.54281812 d Force =-0.4682603E-01[-0.402E+00, 0.309E+00] d Energy =-0.4069802E-01-0.613E-02 d Force = 0.1082596E+03[ 0.108E+03, 0.109E+03] d Ewald = 0.1283906E+03-0.201E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1567241E-02 (-0.8475535E+01) number of electron 560.0000001 magnetization augmentation part 35.2720123 magnetization free energy = -0.675734588699E+03 energy without entropy= -0.675734588699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1491360E+00 (-0.1992794E+00) number of electron 560.0000001 magnetization augmentation part 35.2262937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 0.9548 free energy = -0.675883724685E+03 energy without entropy= -0.675883724685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.1931173E-01 (-0.4768174E-02) number of electron 560.0000001 magnetization augmentation part 35.2006368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 1.0040 1.6281 free energy = -0.675864412953E+03 energy without entropy= -0.675864412953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.4074032E-02 (-0.3204168E-02) number of electron 560.0000001 magnetization augmentation part 35.1980962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 2.0478 1.0032 1.0032 free energy = -0.675860338922E+03 energy without entropy= -0.675860338922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2089093E-03 (-0.5100210E-03) number of electron 560.0000001 magnetization augmentation part 35.2001606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 2.2967 1.0808 1.0808 0.8435 free energy = -0.675860130013E+03 energy without entropy= -0.675860130013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2060804E-04 (-0.1063321E-03) number of electron 560.0000001 magnetization augmentation part 35.2013308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 2.4277 1.1323 1.1323 0.9772 0.9772 free energy = -0.675860150621E+03 energy without entropy= -0.675860150621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.5327831E-04 (-0.8726209E-05) number of electron 560.0000001 magnetization augmentation part 35.2022930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 2.6169 1.6842 1.2676 0.8639 1.0001 1.0001 free energy = -0.675860097342E+03 energy without entropy= -0.675860097342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) : 0.1965540E-04 (-0.5337008E-05) number of electron 560.0000001 magnetization augmentation part 35.2025368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 2.6185 1.7142 1.4202 1.0823 1.0823 0.9546 0.9546 free energy = -0.675860077687E+03 energy without entropy= -0.675860077687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.2910318E-05 (-0.2238315E-05) number of electron 560.0000001 magnetization augmentation part 35.2025368 magnetization free energy = -0.675860074777E+03 energy without entropy= -0.675860074777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8347 2 -34.8347 3 -34.5798 4 -34.5798 5 -34.4141 6 -34.4141 7 -34.4141 8 -34.4141 9 -38.5870 10 -38.9198 11 -38.3787 12 -38.3787 13 -38.2870 14 -38.2870 15 -38.2870 16 -38.2870 17 -94.6007 18 -94.6007 19 -94.6007 20 -94.6007 21 -94.3869 22 -94.3869 23 -94.3869 24 -94.3869 25 -93.6638 26 -93.6638 27 -93.4020 28 -93.4020 29 -92.9990 30 -92.9990 31 -92.9990 32 -92.9990 33 -73.9188 34 -73.9188 35 -73.9188 36 -73.9188 37 -74.1781 38 -74.1781 39 -74.1781 40 -74.1781 41 -74.2506 42 -74.2506 43 -74.2506 44 -74.2506 45 -74.2105 46 -74.2105 47 -74.2105 48 -74.2105 49 -74.1886 50 -74.1886 51 -74.1886 52 -74.1886 53 -74.2373 54 -74.2373 55 -74.2373 56 -74.2373 57 -74.2101 58 -74.2101 59 -74.2101 60 -74.2101 61 -73.7236 62 -73.7236 63 -73.7236 64 -73.7236 65 -76.1037 66 -76.1037 67 -75.2529 68 -75.2529 69 -74.7808 70 -74.7808 71 -74.7808 72 -74.7808 73 -74.2462 74 -74.2462 75 -74.2462 76 -74.2462 77 -74.8402 78 -74.8402 79 -74.8402 80 -74.8402 81 -74.6867 82 -74.6867 83 -74.6867 84 -74.6867 85 -75.1932 86 -75.1932 87 -39.3153 88 -39.3153 89 -40.0713 90 -40.0713 91 -37.7366 92 -37.7366 93 -39.3935 94 -39.3935 95 -37.8370 96 -37.8369 97 -37.8370 98 -37.8369 99 -38.3792 100 -38.3792 101 -38.3792 102 -38.3792 103 -37.6116 104 -37.6118 105 -37.6116 106 -37.6118 107 -38.1296 108 -38.1297 109 -38.1296 110 -38.1297 111 -38.5624 112 -38.5625 113 -38.5624 114 -38.5625 115 -38.7974 116 -38.7973 117 -38.7974 118 -38.7973 119 -38.2095 120 -38.2096 121 -38.2095 122 -38.2096 123 -37.9320 124 -37.9318 125 -37.9320 126 -37.9318 127 -38.5558 128 -38.5558 129 -38.6659 130 -38.6659 E-fermi : 0.1494 XC(G=0): -8.8248 alpha+bet : -8.1938 Fermi energy: 0.1493684344 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5719 2.00000 2 -27.5718 2.00000 3 -27.3352 2.00000 4 -27.3352 2.00000 5 -27.1679 2.00000 6 -27.1679 2.00000 7 -27.1595 2.00000 8 -27.1594 2.00000 9 -23.2767 2.00000 10 -23.2655 2.00000 11 -23.2070 2.00000 12 -23.2038 2.00000 13 -23.0409 2.00000 14 -23.0321 2.00000 15 -22.9792 2.00000 16 -22.9722 2.00000 17 -20.8702 2.00000 18 -20.8570 2.00000 19 -20.1626 2.00000 20 -20.1475 2.00000 21 -19.6868 2.00000 22 -19.6299 2.00000 23 -19.6243 2.00000 24 -19.5780 2.00000 25 -19.5780 2.00000 26 -19.5582 2.00000 27 -19.4939 2.00000 28 -19.4922 2.00000 29 -19.3824 2.00000 30 -19.3792 2.00000 31 -19.3392 2.00000 32 -19.3385 2.00000 33 -19.2760 2.00000 34 -19.2699 2.00000 35 -19.1092 2.00000 36 -19.0858 2.00000 37 -19.0754 2.00000 38 -19.0708 2.00000 39 -18.9939 2.00000 40 -18.9782 2.00000 41 -18.9760 2.00000 42 -18.9645 2.00000 43 -18.9583 2.00000 44 -18.9343 2.00000 45 -18.8832 2.00000 46 -18.8550 2.00000 47 -18.8435 2.00000 48 -18.8178 2.00000 49 -18.8172 2.00000 50 -18.7955 2.00000 51 -18.7830 2.00000 52 -18.7813 2.00000 53 -18.7652 2.00000 54 -18.7284 2.00000 55 -18.7161 2.00000 56 -18.7135 2.00000 57 -18.7110 2.00000 58 -18.7102 2.00000 59 -18.5382 2.00000 60 -18.5348 2.00000 61 -18.4960 2.00000 62 -18.4926 2.00000 63 -13.3342 2.00000 64 -13.3327 2.00000 65 -13.0127 2.00000 66 -13.0117 2.00000 67 -12.8044 2.00000 68 -12.8017 2.00000 69 -12.6544 2.00000 70 -12.6542 2.00000 71 -11.1175 2.00000 72 -11.1171 2.00000 73 -11.0870 2.00000 74 -11.0832 2.00000 75 -11.0608 2.00000 76 -11.0606 2.00000 77 -10.8835 2.00000 78 -10.8813 2.00000 79 -10.8664 2.00000 80 -10.8614 2.00000 81 -10.8453 2.00000 82 -10.8440 2.00000 83 -10.7877 2.00000 84 -10.7836 2.00000 85 -10.7358 2.00000 86 -10.7328 2.00000 87 -10.7031 2.00000 88 -10.6998 2.00000 89 -10.6862 2.00000 90 -10.6849 2.00000 91 -10.6848 2.00000 92 -10.6806 2.00000 93 -10.6665 2.00000 94 -10.6655 2.00000 95 -9.1988 2.00000 96 -9.0030 2.00000 97 -8.9698 2.00000 98 -8.8257 2.00000 99 -8.8098 2.00000 100 -8.7839 2.00000 101 -8.7620 2.00000 102 -8.4697 2.00000 103 -8.4453 2.00000 104 -8.3381 2.00000 105 -8.1831 2.00000 106 -8.1367 2.00000 107 -7.8527 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2.00000 158 -4.3824 2.00000 159 -4.3765 2.00000 160 -4.3764 2.00000 161 -4.3212 2.00000 162 -4.1335 2.00000 163 -4.0934 2.00000 164 -4.0481 2.00000 165 -3.9923 2.00000 166 -3.8600 2.00000 167 -3.7715 2.00000 168 -3.7275 2.00000 169 -3.7012 2.00000 170 -3.5232 2.00000 171 -3.5003 2.00000 172 -3.4296 2.00000 173 -3.3374 2.00000 174 -3.3264 2.00000 175 -3.2914 2.00000 176 -3.2314 2.00000 177 -3.2138 2.00000 178 -3.1900 2.00000 179 -3.1561 2.00000 180 -3.1351 2.00000 181 -3.0549 2.00000 182 -3.0546 2.00000 183 -3.0446 2.00000 184 -3.0267 2.00000 185 -2.9776 2.00000 186 -2.9363 2.00000 187 -2.9324 2.00000 188 -2.9258 2.00000 189 -2.9257 2.00000 190 -2.8069 2.00000 191 -2.8058 2.00000 192 -2.7845 2.00000 193 -2.7622 2.00000 194 -2.7588 2.00000 195 -2.6721 2.00000 196 -2.6687 2.00000 197 -2.6260 2.00000 198 -2.6086 2.00000 199 -2.5827 2.00000 200 -2.5084 2.00000 201 -2.5011 2.00000 202 -2.4325 2.00000 203 -2.4228 2.00000 204 -2.3750 2.00000 205 -2.3126 2.00000 206 -2.3047 2.00000 207 -2.2805 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-0.026643 -0.000000 -0.033669 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6528275230 eV energy without entropy= -688.6528275230 energy(sigma->0) = -688.65282752 d Force = 0.1123976E+00[-0.159E-02, 0.226E+00] d Energy = 0.1100094E+00 0.239E-02 d Force =-0.6097902E+02[-0.612E+02,-0.608E+02] d Ewald =-0.7206777E+02 0.111E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1150022E+00 (-0.2781392E+01) number of electron 559.9999994 magnetization augmentation part 35.1593138 magnetization free energy = -0.675975079911E+03 energy without entropy= -0.675975079911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.5629309E-01 (-0.7617218E-01) number of electron 559.9999994 magnetization augmentation part 35.1564026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 0.9378 free energy = -0.676031372999E+03 energy without entropy= -0.676031372999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.6948165E-02 (-0.2154108E-02) number of electron 559.9999994 magnetization augmentation part 35.1376184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 1.1002 1.9213 free energy = -0.676024424834E+03 energy without entropy= -0.676024424834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1881101E-02 (-0.1337185E-02) number of electron 559.9999994 magnetization augmentation part 35.1331525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 2.4999 1.0210 1.0210 free energy = -0.676022543732E+03 energy without entropy= -0.676022543732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1728420E-03 (-0.2552247E-03) number of electron 559.9999994 magnetization augmentation part 35.1364725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 2.5876 1.1030 1.1030 0.8266 free energy = -0.676022370890E+03 energy without entropy= -0.676022370890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.8379902E-05 (-0.5840801E-04) number of electron 559.9999994 magnetization augmentation part 35.1369908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 2.6275 1.3397 1.1079 1.0613 1.0613 free energy = -0.676022362510E+03 energy without entropy= -0.676022362510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3318506E-04 (-0.1036130E-04) number of electron 559.9999994 magnetization augmentation part 35.1379037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.6476 1.9002 1.1373 0.9141 0.9906 0.9906 free energy = -0.676022329325E+03 energy without entropy= -0.676022329325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.6185881E-05 (-0.2048713E-05) number of electron 559.9999994 magnetization augmentation part 35.1379037 magnetization free energy = -0.676022323140E+03 energy without entropy= -0.676022323140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8674 2 -34.8674 3 -34.5940 4 -34.5940 5 -34.4342 6 -34.4342 7 -34.4342 8 -34.4342 9 -38.6186 10 -38.8611 11 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8.95002 6.35122 6.59434 0.178225 0.160456 0.154956 3.62063 2.02433 3.05095 -0.079166 0.101590 -0.021637 14.95276 2.02433 6.29467 0.079166 0.101590 0.021637 24.61165 6.02789 6.34476 0.079166 -0.101590 0.021637 13.27952 6.02789 3.10104 -0.079166 -0.101590 -0.021637 22.00494 3.25448 2.79773 0.062226 -0.184874 0.016492 15.88623 3.25448 6.64806 -0.062226 -0.184874 -0.016492 6.22734 4.79774 6.59797 -0.062226 0.184874 -0.016492 12.34605 4.79774 2.74764 0.062226 0.184874 0.016492 12.79641 0.00000 7.48888 0.079417 0.000000 -0.007576 5.77698 0.00000 1.85673 -0.079417 0.000000 0.007576 11.87362 0.00000 8.80827 0.087439 0.000000 0.009111 6.69977 0.00000 0.53734 -0.087439 0.000000 -0.009111 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8036614061 eV energy without entropy= -688.8036614061 energy(sigma->0) = -688.80366141 d Force = 0.1435459E+00[ 0.723E-01, 0.215E+00] d Energy = 0.1508339E+00-0.729E-02 d Force = 0.6375833E+02[ 0.633E+02, 0.642E+02] d Ewald = 0.5834089E+02 0.542E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.150834 1 .order -0.151539 -0.225764 -0.077314 (g-gl).g = 0.912E+00 g.g = 0.955E+00 gl.gl = 0.890E+00 g(Force) = 0.912E+00 g(Stress)= 0.437E-01 ortho = 0.654E-02 gamma = 1.02400 trial = 0.23468 opt step = 0.36253 (harmonic = 0.35690) maximal distance =0.03087300 next E = -688.824608 (d E = -0.17178) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1300053E-01 (-0.8247451E+00) number of electron 559.9999998 magnetization augmentation part 35.1126539 magnetization free energy = -0.676035329854E+03 energy without entropy= -0.676035329854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.1657386E-01 (-0.2245528E-01) number of electron 559.9999998 magnetization augmentation part 35.1106613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9998 0.9998 free energy = -0.676051903710E+03 energy without entropy= -0.676051903710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.2120897E-02 (-0.6545914E-03) number of electron 559.9999998 magnetization augmentation part 35.1010318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 1.0854 1.8864 free energy = -0.676049782812E+03 energy without entropy= -0.676049782812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.5005613E-03 (-0.3459927E-03) number of electron 559.9999998 magnetization augmentation part 35.0993434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 2.4884 1.0235 1.0235 free energy = -0.676049282251E+03 energy without entropy= -0.676049282251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4087441E-04 (-0.6437862E-04) number of electron 559.9999998 magnetization augmentation part 35.1011161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 2.5415 1.1130 1.1130 0.8291 free energy = -0.676049241376E+03 energy without entropy= -0.676049241376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.4681395E-05 (-0.1498516E-04) number of electron 559.9999998 magnetization augmentation part 35.1014347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.6591 1.5243 1.0597 1.0423 1.0423 free energy = -0.676049236695E+03 energy without entropy= -0.676049236695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) : 0.1059903E-04 (-0.3273608E-05) number of electron 559.9999998 magnetization augmentation part 35.1019136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.5710 1.9643 1.1193 0.9470 0.9889 0.9889 free energy = -0.676049226096E+03 energy without entropy= -0.676049226096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1924556E-05 (-0.5674899E-06) number of electron 559.9999998 magnetization augmentation part 35.1019136 magnetization free energy = -0.676049224171E+03 energy without entropy= -0.676049224171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8863 2 -34.8863 3 -34.6021 4 -34.6021 5 -34.4461 6 -34.4461 7 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3097143 Edisp (eV): -12.77495 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1199.76549 1199.76549 1199.76549 Ewald -5342.17120 -8098.68460 -8197.51416 0.00000 -0.00000 229.76813 Hartree 5624.27398 3862.03333 4109.16184 -0.00006 0.00016 205.80245 E(xc) -2510.71627 -2516.25879 -2517.48489 0.00024 0.00001 0.56813 Local -8516.16956 -4244.60718 -4439.62907 0.00208 -0.00018 -446.16997 n-local -691.49869 -700.23504 -705.43411 0.00733 0.00073 -0.65990 augment 150.57696 165.59206 167.22351 -0.00080 -0.00021 1.43722 Kinetic 10093.48788 10344.51458 10395.19351 0.00389 0.00040 8.93452 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.88030 -12.99213 -13.85724 -0.00000 0.00000 -0.03739 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8241762335 eV energy without entropy= -688.8241762335 energy(sigma->0) = -688.82417623 d Force = 0.1890105E-01[-0.161E-02, 0.394E-01] d Energy = 0.2051483E-01-0.161E-02 d Force = 0.3438342E+02[ 0.343E+02, 0.345E+02] d Ewald = 0.3142062E+02 0.296E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4200545E-01 (-0.4496377E+00) number of electron 560.0000005 magnetization augmentation part 35.0826465 magnetization free energy = -0.676091231549E+03 energy without entropy= -0.676091231549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.6424646E-02 (-0.1089081E-01) number of electron 560.0000005 magnetization augmentation part 35.1050504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 1.0264 free energy = -0.676097656194E+03 energy without entropy= -0.676097656194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.1140991E-02 (-0.3627368E-03) number of electron 560.0000005 magnetization augmentation part 35.1088498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 1.1306 1.5950 free energy = -0.676096515203E+03 energy without entropy= -0.676096515203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.3014447E-03 (-0.1268956E-03) number of electron 560.0000005 magnetization augmentation part 35.1052350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.1316 1.0046 1.0046 free energy = -0.676096213758E+03 energy without entropy= -0.676096213758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1223961E-04 (-0.2318444E-04) number of electron 560.0000005 magnetization augmentation part 35.1044793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.2498 1.1348 1.1348 0.8624 free energy = -0.676096201519E+03 energy without entropy= -0.676096201519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3419518E-05 (-0.6537268E-05) number of electron 560.0000005 magnetization augmentation part 35.1044793 magnetization free energy = -0.676096204938E+03 energy without entropy= -0.676096204938E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8823 2 -34.8823 3 -34.6031 4 -34.6031 5 -34.4309 6 -34.4309 7 -34.4309 8 -34.4309 9 -38.6370 10 -38.8733 11 -38.4487 12 -38.4487 13 -38.2849 14 -38.2849 15 -38.2849 16 -38.2849 17 -94.6439 18 -94.6439 19 -94.6439 20 -94.6439 21 -94.4327 22 -94.4327 23 -94.4327 24 -94.4327 25 -93.6736 26 -93.6736 27 -93.4099 28 -93.4099 29 -93.0189 30 -93.0189 31 -93.0189 32 -93.0189 33 -74.0001 34 -74.0001 35 -74.0001 36 -74.0001 37 -74.1536 38 -74.1536 39 -74.1536 40 -74.1536 41 -74.2175 42 -74.2175 43 -74.2175 44 -74.2175 45 -74.2862 46 -74.2862 47 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-.172E+00 0.000E+00 0.810E+01 0.129E-03 -.178E-06 -.323E-03 ----------------------------------------------------------------------------------------------- 0.298E-10 -.146E-09 0.481E-10 -.537E-12 -.895E-13 -.142E-13 0.213E-13 0.338E-13 -.266E-13 0.115E-11 0.762E-11 0.160E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.10850 0.00000 3.95515 0.051776 -0.000000 0.017012 5.45325 0.00000 5.38411 -0.051776 -0.000000 -0.017012 3.06932 0.00000 8.67850 0.048582 -0.000000 -0.085003 15.49243 0.00000 0.66076 -0.048582 -0.000000 0.085003 22.44688 4.96161 7.90721 -0.032832 0.049919 0.067949 15.41916 4.96161 1.53491 0.032832 0.049919 -0.067949 5.76701 3.10151 1.48348 0.032832 -0.049919 -0.067949 12.79473 3.10151 7.85578 -0.032832 -0.049919 0.067949 9.28087 0.00000 4.66963 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.45480 4.03156 4.64392 -0.000000 -0.000000 0.000000 14.10695 4.03156 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0.016911 0.029675 17.87178 1.37699 0.46130 -0.052344 0.016911 -0.029675 8.21963 6.68612 0.40987 -0.052344 -0.016911 -0.029675 10.34212 6.68612 8.92939 0.052344 -0.016911 0.029675 20.69869 2.92085 1.62998 0.050896 -0.081574 -0.116163 17.16735 2.92085 7.81215 -0.050896 -0.081574 0.116163 7.51520 5.14226 7.76072 -0.050896 0.081574 0.116163 11.04655 5.14226 1.57855 0.050896 0.081574 -0.116163 22.30310 5.43204 4.98949 -0.064499 -0.031977 0.073150 15.56294 5.43204 4.45264 0.064499 -0.031977 -0.073150 5.91080 2.63107 4.40121 0.064499 0.031977 -0.073150 12.65095 2.63107 4.93806 -0.064499 0.031977 0.073150 3.41300 2.65734 0.18504 -0.125811 -0.032085 0.001014 15.14874 2.65734 9.15422 0.125811 -0.032085 -0.001014 24.80089 5.40577 9.20565 0.125811 0.032085 -0.001014 13.06515 5.40577 0.23647 -0.125811 0.032085 0.001014 0.64629 0.00000 2.05460 0.052331 -0.000000 0.085368 17.91546 0.00000 7.28466 -0.052331 -0.000000 -0.085368 9.59766 0.00000 6.76902 0.007091 -0.000000 -0.205637 8.96409 0.00000 2.57025 -0.007091 -0.000000 0.205637 3.58017 2.77973 6.08112 -0.008618 0.110590 -0.102600 14.98157 2.77973 3.25814 0.008618 0.110590 0.102600 24.63372 5.28338 3.30957 0.008618 -0.110590 0.102600 13.23232 5.28338 6.13255 -0.008618 -0.110590 -0.102600 19.68988 5.73666 1.47258 -0.001444 -0.094797 0.130067 18.17616 5.73666 7.96954 0.001444 -0.094797 -0.130067 8.52402 2.32645 7.91811 0.001444 0.094797 -0.130067 10.03773 2.32645 1.42115 -0.001444 0.094797 0.130067 19.24851 2.24100 6.13866 -0.022856 -0.018755 0.037533 18.61753 2.24100 3.30347 0.022856 -0.018755 -0.037533 8.96539 5.82211 3.25204 0.022856 0.018755 -0.037533 9.59636 5.82211 6.08722 -0.022856 0.018755 0.037533 3.52933 3.01019 3.14605 0.037818 0.061229 0.158604 15.03242 3.01019 6.19322 -0.037818 0.061229 -0.158604 24.68457 5.05292 6.24465 -0.037818 -0.061229 -0.158604 13.18147 5.05292 3.19748 0.037818 -0.061229 0.158604 11.86351 0.00000 7.82152 0.060031 -0.000000 0.029458 6.69823 0.00000 1.51774 -0.060031 -0.000000 -0.029458 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0.044499 -0.059906 11.01717 2.14409 1.38622 -0.125409 0.044499 0.059906 19.29592 6.36790 2.10602 0.060346 0.105491 0.200367 18.57012 6.36790 7.33610 -0.060346 0.105491 -0.200367 8.91797 1.69521 7.28467 -0.060346 -0.105491 -0.200367 9.64377 1.69521 2.05459 0.060346 -0.105491 0.200367 20.08957 1.72708 6.11219 -0.227134 0.002814 0.100062 17.77647 1.72708 3.32993 0.227134 0.002814 -0.100062 8.12433 6.33603 3.27850 0.227134 -0.002814 -0.100062 10.43742 6.33603 6.06076 -0.227134 -0.002814 0.100062 18.59942 1.71753 6.65620 0.214156 -0.133349 0.089060 19.26662 1.71753 2.78592 -0.214156 -0.133349 -0.089060 9.61447 6.34558 2.73449 -0.214156 0.133349 -0.089060 8.94727 6.34558 6.60477 0.214156 0.133349 0.089060 3.61718 2.02887 3.04953 -0.065933 0.116014 -0.010915 14.94456 2.02887 6.28973 0.065933 0.116014 0.010915 24.59671 6.03425 6.34116 0.065933 -0.116014 0.010915 13.26933 6.03425 3.10096 -0.065933 -0.116014 -0.010915 21.98530 3.25226 2.79541 0.068022 -0.167753 0.020793 15.88074 3.25226 6.64672 -0.068022 -0.167753 -0.020793 6.22859 4.81086 6.59529 -0.068022 0.167753 -0.020793 12.33315 4.81086 2.74397 0.068022 0.167753 0.020793 12.79397 0.00000 7.47914 0.101928 -0.000000 0.038775 5.76778 0.00000 1.86012 -0.101928 -0.000000 -0.038775 11.86775 0.00000 8.80355 0.143777 -0.000000 0.045019 6.69399 0.00000 0.53572 -0.143777 -0.000000 -0.045019 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8812305000 eV energy without entropy= -688.8812305000 energy(sigma->0) = -688.88123050 d Force = 0.5329892E-01[ 0.419E-01, 0.647E-01] d Energy = 0.5705427E-01-0.376E-02 d Force = 0.8465008E+01[ 0.845E+01, 0.848E+01] d Ewald = 0.1221681E+02-0.375E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.057054 1 .order -0.057130 -0.068762 -0.045497 (g-gl).g = 0.269E+00 g.g = 0.266E+00 gl.gl = 0.955E+00 g(Force) = 0.252E+00 g(Stress)= 0.134E-01 ortho =-0.535E-02 gamma = 0.28136 trial = 0.26025 opt step = 0.76918 (harmonic = 0.76918) maximal distance =0.02293241 next E = -688.925793 (d E = -0.10162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.5107350E-02 (-0.1719433E+01) number of electron 560.0000023 magnetization augmentation part 35.0680346 magnetization free energy = -0.676101308869E+03 energy without entropy= -0.676101308869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.2458747E-01 (-0.4195072E-01) number of electron 560.0000023 magnetization augmentation part 35.1119866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0188 1.0188 free energy = -0.676125896337E+03 energy without entropy= -0.676125896337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.4363051E-02 (-0.1376506E-02) number of electron 560.0000023 magnetization augmentation part 35.1183268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 1.1185 1.6067 free energy = -0.676121533285E+03 energy without entropy= -0.676121533285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1213707E-02 (-0.4936417E-03) number of electron 560.0000023 magnetization augmentation part 35.1110133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.1357 0.9988 0.9988 free energy = -0.676120319579E+03 energy without entropy= -0.676120319579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.6107782E-04 (-0.9218597E-04) number of electron 560.0000023 magnetization augmentation part 35.1094441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.2419 1.1254 1.1254 0.8570 free energy = -0.676120258501E+03 energy without entropy= -0.676120258501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2298919E-05 (-0.2566976E-04) number of electron 560.0000023 magnetization augmentation part 35.1097798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 2.4091 1.2208 1.2208 0.9265 0.9265 free energy = -0.676120260800E+03 energy without entropy= -0.676120260800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.1301224E-04 (-0.3941864E-05) number of electron 560.0000023 magnetization augmentation part 35.1096617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.2625 2.2625 0.9972 0.9972 0.9759 0.9759 free energy = -0.676120247787E+03 energy without entropy= -0.676120247787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.3264788E-05 (-0.1070779E-05) number of electron 560.0000023 magnetization augmentation part 35.1096617 magnetization free energy = -0.676120244523E+03 energy without entropy= -0.676120244523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8697 2 -34.8697 3 -34.6055 4 -34.6055 5 -34.3965 6 -34.3965 7 -34.3965 8 -34.3965 9 -38.6408 10 -38.9733 11 -38.4235 12 -38.4235 13 -38.2926 14 -38.2926 15 -38.2926 16 -38.2926 17 -94.6326 18 -94.6326 19 -94.6326 20 -94.6326 21 -94.4561 22 -94.4561 23 -94.4561 24 -94.4561 25 -93.6554 26 -93.6554 27 -93.3907 28 -93.3907 29 -93.0029 30 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5.41317 0.23800 -0.407173 0.056436 -0.052919 0.65024 0.00000 2.06072 0.011967 -0.000000 0.125372 17.89093 0.00000 7.27033 -0.011967 -0.000000 -0.125372 9.58916 0.00000 6.76871 0.203090 -0.000000 -0.701322 8.95201 0.00000 2.56235 -0.203090 -0.000000 0.701322 3.57281 2.78311 6.07400 0.139661 0.284867 -0.002855 14.96836 2.78311 3.25705 -0.139661 0.284867 0.002855 24.60952 5.28692 3.30901 -0.139661 -0.284867 0.002855 13.21397 5.28692 6.12595 0.139661 -0.284867 -0.002855 19.66555 5.74278 1.48126 0.132232 -0.251985 -0.087150 18.15793 5.74278 7.95370 -0.132232 -0.251985 0.087150 8.51677 2.32726 7.90175 -0.132232 0.251985 0.087150 10.02439 2.32726 1.42930 0.132232 0.251985 -0.087150 19.22827 2.24972 6.13539 -0.126337 -0.114797 0.139238 18.59522 2.24972 3.29957 0.126337 -0.114797 -0.139238 8.95406 5.82032 3.24762 0.126337 0.114797 -0.139238 9.58711 5.82032 6.08344 -0.126337 0.114797 0.139238 3.52515 3.01485 3.14462 0.018359 0.016590 0.136002 15.01602 3.01485 6.18643 -0.018359 0.016590 -0.136002 24.65718 5.05519 6.23838 -0.018359 -0.016590 -0.136002 13.16631 5.05519 3.19658 0.018359 -0.016590 0.136002 11.85742 0.00000 7.81739 -0.020104 -0.000000 -0.084687 6.68375 0.00000 1.51366 0.020104 -0.000000 0.084687 1.62339 0.00000 2.25863 -0.054684 -0.000000 0.044067 16.91777 0.00000 7.07243 0.054684 -0.000000 -0.044067 0.17025 0.00000 2.91095 0.167597 -0.000000 0.085964 18.37092 0.00000 6.42011 -0.167597 -0.000000 -0.085964 10.53739 0.00000 7.15092 -0.033126 -0.000000 0.041011 8.00377 0.00000 2.18013 0.033126 -0.000000 -0.041011 8.97961 0.00000 7.51089 -0.367098 -0.000000 0.509635 9.56156 0.00000 1.82017 0.367098 -0.000000 -0.509635 4.25842 2.45745 6.73424 -0.100048 -0.058806 -0.002662 14.28275 2.45745 2.59682 0.100048 -0.058806 0.002662 23.92391 5.61258 2.64877 0.100048 0.058806 0.002662 13.89958 5.61258 6.78619 -0.100048 0.058806 -0.002662 3.04082 2.00186 5.81238 -0.077289 -0.194026 -0.016126 15.50034 2.00186 3.51867 0.077289 -0.194026 0.016126 25.14150 6.06818 3.57063 0.077289 0.194026 0.016126 12.68198 6.06818 5.86433 -0.077289 0.194026 -0.016126 20.64588 5.92252 1.43988 -0.137082 -0.034989 0.062950 17.17760 5.92252 7.99508 0.137082 -0.034989 -0.062950 7.53644 2.14751 7.94313 0.137082 0.034989 -0.062950 11.00472 2.14751 1.38792 -0.137082 0.034989 0.062950 19.27830 6.36354 2.12023 -0.036014 0.312391 0.361009 18.54519 6.36354 7.31473 0.036014 0.312391 -0.361009 8.90403 1.70649 7.26278 0.036014 -0.312391 -0.361009 9.63714 1.70649 2.06828 -0.036014 -0.312391 0.361009 20.06246 1.72652 6.11037 -0.137609 0.019674 0.062996 17.76103 1.72652 3.32459 0.137609 0.019674 -0.062996 8.11987 6.34352 3.27264 0.137609 -0.019674 -0.062996 10.42130 6.34352 6.05842 -0.137609 -0.019674 0.062996 18.58369 1.72648 6.66364 0.228334 -0.061030 0.017091 19.23980 1.72648 2.77132 -0.228334 -0.061030 -0.017091 9.59864 6.34355 2.71937 -0.228334 0.061030 -0.017091 8.94253 6.34355 6.61169 0.228334 0.061030 0.017091 3.61091 2.03387 3.04708 -0.022312 0.094729 0.011083 14.93025 2.03387 6.28397 0.022312 0.094729 -0.011083 24.57141 6.03617 6.33592 0.022312 -0.094729 -0.011083 13.25208 6.03617 3.09904 -0.022312 -0.094729 0.011083 21.95834 3.24725 2.79237 0.051865 -0.110882 0.010304 15.86515 3.24725 6.64259 -0.051865 -0.110882 -0.010304 6.22399 4.82278 6.59064 -0.051865 0.110882 -0.010304 12.31717 4.82278 2.74042 0.051865 0.110882 0.010304 12.78508 0.00000 7.46969 0.128539 -0.000000 0.071591 5.75609 0.00000 1.86137 -0.128539 -0.000000 -0.071591 11.85748 0.00000 8.79687 0.188534 -0.000000 0.143433 6.68369 0.00000 0.53418 -0.188534 -0.000000 -0.143433 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9248737012 eV energy without entropy= -688.9248737012 energy(sigma->0) = -688.92487370 d Force = 0.3736253E-01[-0.712E-02, 0.818E-01] d Energy = 0.4364320E-01-0.628E-02 d Force = 0.1644012E+02[ 0.164E+02, 0.165E+02] d Ewald = 0.2382624E+02-0.739E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3176717E-01 (-0.2853847E+00) number of electron 560.0000028 magnetization augmentation part 35.0913905 magnetization free energy = -0.676152014953E+03 energy without entropy= -0.676152014953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.3918987E-02 (-0.6853969E-02) number of electron 560.0000028 magnetization augmentation part 35.1108719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 1.0855 free energy = -0.676155933940E+03 energy without entropy= -0.676155933940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.7317733E-03 (-0.2255456E-03) number of electron 560.0000028 magnetization augmentation part 35.1172798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 1.0889 1.6838 free energy = -0.676155202167E+03 energy without entropy= -0.676155202167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.1527154E-03 (-0.7288035E-04) number of electron 560.0000028 magnetization augmentation part 35.1146824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 2.2616 1.0196 1.0196 free energy = -0.676155049451E+03 energy without entropy= -0.676155049451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.6964096E-05 (-0.1253693E-04) number of electron 560.0000028 magnetization augmentation part 35.1131713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.3119 0.8876 1.1406 1.1406 free energy = -0.676155056415E+03 energy without entropy= -0.676155056415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6240 total energy-change (2. order) :-0.2919398E-05 (-0.2659119E-05) number of electron 560.0000028 magnetization augmentation part 35.1131713 magnetization free energy = -0.676155059335E+03 energy without entropy= -0.676155059335E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8681 2 -34.8681 3 -34.6034 4 -34.6034 5 -34.3942 6 -34.3942 7 -34.3942 8 -34.3942 9 -38.6340 10 -38.9590 11 -38.4160 12 -38.4160 13 -38.2934 14 -38.2934 15 -38.2934 16 -38.2934 17 -94.6251 18 -94.6251 19 -94.6251 20 -94.6251 21 -94.4539 22 -94.4539 23 -94.4539 24 -94.4539 25 -93.6493 26 -93.6493 27 -93.3832 28 -93.3832 29 -93.0008 30 -93.0008 31 -93.0008 32 -93.0008 33 -74.0271 34 -74.0271 35 -74.0271 36 -74.0271 37 -74.1583 38 -74.1583 39 -74.1583 40 -74.1583 41 -74.1950 42 -74.1950 43 -74.1950 44 -74.1950 45 -74.2794 46 -74.2794 47 -74.2794 48 -74.2794 49 -74.2230 50 -74.2230 51 -74.2230 52 -74.2230 53 -74.2057 54 -74.2057 55 -74.2057 56 -74.2057 57 -74.2528 58 -74.2528 59 -74.2528 60 -74.2528 61 -73.8031 62 -73.8031 63 -73.8031 64 -73.8031 65 -75.8719 66 -75.8719 67 -75.1630 68 -75.1630 69 -74.8472 70 -74.8472 71 -74.8472 72 -74.8472 73 -74.2587 74 -74.2587 75 -74.2587 76 -74.2587 77 -74.7234 78 -74.7234 79 -74.7234 80 -74.7234 81 -74.6413 82 -74.6413 83 -74.6413 84 -74.6413 85 -75.1002 86 -75.1002 87 -38.9515 88 -38.9515 89 -39.7771 90 -39.7771 91 -37.7713 92 -37.7713 93 -39.5037 94 -39.5037 95 -37.9549 96 -37.9548 97 -37.9549 98 -37.9548 99 -38.5028 100 -38.5029 101 -38.5028 102 -38.5029 103 -37.5359 104 -37.5360 105 -37.5359 106 -37.5360 107 -38.2598 108 -38.2598 109 -38.2598 110 -38.2598 111 -38.3142 112 -38.3143 113 -38.3142 114 -38.3143 115 -38.5552 116 -38.5553 117 -38.5552 118 -38.5553 119 -38.1848 120 -38.1848 121 -38.1848 122 -38.1848 123 -37.8331 124 -37.8331 125 -37.8331 126 -37.8331 127 -38.5152 128 -38.5152 129 -38.6388 130 -38.6388 E-fermi : 0.0998 XC(G=0): -8.8393 alpha+bet : -8.2068 Fermi energy: 0.0998129157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6055 2.00000 2 -27.6055 2.00000 3 -27.3584 2.00000 4 -27.3584 2.00000 5 -27.1502 2.00000 6 -27.1502 2.00000 7 -27.1420 2.00000 8 -27.1420 2.00000 9 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0.00000 0.53245 -0.198084 -0.000000 -0.120972 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9692453570 eV energy without entropy= -688.9692453570 energy(sigma->0) = -688.96924536 d Force = 0.4232761E-01[ 0.366E-01, 0.480E-01] d Energy = 0.4437166E-01-0.204E-02 d Force = 0.7755808E+00[ 0.772E+00, 0.779E+00] d Ewald = 0.4205722E+01-0.343E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.044372 1 .order -0.044446 -0.051067 -0.037824 (g-gl).g = 0.392E+00 g.g = 0.394E+00 gl.gl = 0.266E+00 g(Force) = 0.387E+00 g(Stress)= 0.652E-02 ortho =-0.272E-02 gamma = 1.47696 trial = 0.13100 opt step = 0.50513 (harmonic = 0.50513) maximal distance =0.03104045 next E = -689.023331 (d E = -0.09846) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1662899E-02 (-0.2327664E+01) number of electron 560.0000037 magnetization augmentation part 35.0634394 magnetization free energy = -0.676156719314E+03 energy without entropy= -0.676156719314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3199581E-01 (-0.5636305E-01) number of electron 560.0000037 magnetization augmentation part 35.1191031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 1.0877 free energy = -0.676188715129E+03 energy without entropy= -0.676188715129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.5930590E-02 (-0.1813643E-02) number of electron 560.0000037 magnetization augmentation part 35.1350747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 1.0858 1.6956 free energy = -0.676182784539E+03 energy without entropy= -0.676182784539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1279999E-02 (-0.6027784E-03) number of electron 560.0000037 magnetization augmentation part 35.1271290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 2.2374 1.0156 1.0156 free energy = -0.676181504539E+03 energy without entropy= -0.676181504539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.2402016E-04 (-0.1049261E-03) number of electron 560.0000037 magnetization augmentation part 35.1227582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.2855 0.8905 1.1326 1.1326 free energy = -0.676181528559E+03 energy without entropy= -0.676181528559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.3606539E-05 (-0.2189444E-04) number of electron 560.0000037 magnetization augmentation part 35.1226534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.3426 1.3231 1.3231 0.9202 0.9202 free energy = -0.676181532166E+03 energy without entropy= -0.676181532166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.5107780E-05 (-0.2684921E-05) number of electron 560.0000037 magnetization augmentation part 35.1226534 magnetization free energy = -0.676181527058E+03 energy without entropy= -0.676181527058E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8650 2 -34.8650 3 -34.5944 4 -34.5944 5 -34.3887 6 -34.3887 7 -34.3887 8 -34.3887 9 -38.6180 10 -38.9085 11 -38.3975 12 -38.3975 13 -38.2941 14 -38.2941 15 -38.2941 16 -38.2941 17 -94.6050 18 -94.6050 19 -94.6050 20 -94.6050 21 -94.4429 22 -94.4429 23 -94.4429 24 -94.4429 25 -93.6315 26 -93.6315 27 -93.3599 28 -93.3599 29 -92.9966 30 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-0.057393 24.51635 6.03811 6.32429 -0.065667 0.007832 -0.057393 13.21630 6.03811 3.09451 0.065667 0.007832 0.057393 21.90392 3.23797 2.78506 -0.007879 0.010093 0.007639 15.82874 3.23797 6.63375 0.007879 0.010093 -0.007639 6.21062 4.84415 6.58232 0.007879 -0.010093 -0.007639 12.28580 4.84415 2.73363 -0.007879 -0.010093 0.007639 12.76496 0.00000 7.45540 0.122056 0.000000 0.096219 5.73146 0.00000 1.86056 -0.122056 0.000000 -0.096219 11.83728 0.00000 8.78844 0.224965 0.000000 0.056954 6.65914 0.00000 0.52751 -0.224965 0.000000 -0.056954 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0230011175 eV energy without entropy= -689.0230011175 energy(sigma->0) = -689.02300112 d Force = 0.5805239E-01[ 0.115E-01, 0.105E+00] d Energy = 0.5375576E-01 0.430E-02 d Force = 0.2175461E+01[ 0.215E+01, 0.220E+01] d Ewald = 0.1196509E+02-0.979E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2144428E-01 (-0.1967051E+00) number of electron 560.0000038 magnetization augmentation part 35.1166569 magnetization free energy = -0.676202976451E+03 energy without entropy= -0.676202976451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3908226E-02 (-0.4659686E-02) number of electron 560.0000038 magnetization augmentation part 35.1137899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.676206884677E+03 energy without entropy= -0.676206884677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.3529612E-03 (-0.9954239E-04) number of electron 560.0000038 magnetization augmentation part 35.1141987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 1.1100 1.7346 free energy = -0.676206531715E+03 energy without entropy= -0.676206531715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6991433E-04 (-0.6287092E-04) number of electron 560.0000038 magnetization augmentation part 35.1144243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 2.1470 1.0235 1.0235 free energy = -0.676206461801E+03 energy without entropy= -0.676206461801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 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-.873E+02 -.211E+00 0.000E+00 0.810E+01 -.729E-03 -.182E-07 -.558E-03 ----------------------------------------------------------------------------------------------- -.113E-09 -.456E-10 -.707E-10 0.213E-13 -.281E-12 -.156E-12 0.278E-16 -.231E-13 0.160E-13 0.116E-10 -.154E-10 0.537E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.08200 0.00000 3.94848 0.014123 0.000000 0.030525 5.41447 0.00000 5.36546 -0.014123 0.000000 -0.030525 3.07196 0.00000 8.64207 0.012085 0.000000 -0.063980 15.42451 0.00000 0.67187 -0.012085 0.000000 0.063980 22.36729 4.98388 7.88519 -0.025890 0.041441 0.084157 15.36613 4.98388 1.53027 0.025890 0.041441 -0.084157 5.74765 3.09954 1.47951 0.025890 -0.041441 -0.084157 12.74882 3.09954 7.83443 -0.025890 -0.041441 0.084157 9.24824 0.00000 4.65697 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.43900 4.04171 4.63159 -0.000000 0.000000 0.000000 14.05747 4.04171 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1.39069 -0.006477 0.021263 0.043683 19.23997 6.36709 2.15082 0.107653 0.091628 0.086934 18.49345 6.36709 7.26463 -0.107653 0.091628 -0.086934 8.87498 1.71633 7.21387 -0.107653 -0.091628 -0.086934 9.62150 1.71633 2.10006 0.107653 -0.091628 0.086934 20.00366 1.72662 6.10521 0.027460 0.049469 -0.001638 17.72976 1.72662 3.31025 -0.027460 0.049469 0.001638 8.11129 6.35681 3.25949 -0.027460 -0.049469 0.001638 10.38518 6.35681 6.05445 0.027460 -0.049469 -0.001638 18.55426 1.73894 6.67409 -0.005079 -0.137549 0.123373 19.17916 1.73894 2.74137 0.005079 -0.137549 -0.123373 9.56068 6.34448 2.69061 0.005079 0.137549 -0.123373 8.93579 6.34448 6.62333 -0.005079 0.137549 0.123373 3.59819 2.04529 3.04329 0.074485 -0.029905 0.060302 14.89828 2.04529 6.27065 -0.074485 -0.029905 -0.060302 24.51676 6.03814 6.32141 -0.074485 0.029905 -0.060302 13.21666 6.03814 3.09405 0.074485 0.029905 0.060302 21.90421 3.23655 2.78311 -0.000538 0.018730 0.016542 15.82921 3.23655 6.63234 0.000538 0.018730 -0.016542 6.21074 4.84687 6.58158 0.000538 -0.018730 -0.016542 12.28573 4.84687 2.73235 -0.000538 -0.018730 0.016542 12.76770 0.00000 7.45454 0.055287 0.000000 0.103012 5.72878 0.00000 1.85940 -0.055287 0.000000 -0.103012 11.84060 0.00000 8.78829 0.207190 0.000000 0.029271 6.65588 0.00000 0.52565 -0.207190 0.000000 -0.029271 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0479443666 eV energy without entropy= -689.0479443666 energy(sigma->0) = -689.04794437 d Force = 0.2493409E-01[ 0.199E-01, 0.299E-01] d Energy = 0.2494325E-01-0.916E-05 d Force = 0.1553377E+01[ 0.153E+01, 0.158E+01] d Ewald = 0.6639437E+00 0.889E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024943 1 .order -0.024969 -0.029957 -0.019980 (g-gl).g = 0.140E+00 g.g = 0.146E+00 gl.gl = 0.394E+00 g(Force) = 0.134E+00 g(Stress)= 0.112E-01 ortho =-0.355E-03 gamma = 0.35487 trial = 0.20583 opt step = 0.61801 (harmonic = 0.61801) maximal distance =0.01566844 next E = -689.067976 (d E = -0.04498) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.6453833E-02 (-0.7876660E+00) number of electron 560.0000043 magnetization augmentation part 35.1041622 magnetization free energy = -0.676212915634E+03 energy without entropy= -0.676212915634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1571954E-01 (-0.1865983E-01) number of electron 560.0000043 magnetization augmentation part 35.0988189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.676228635175E+03 energy without entropy= -0.676228635175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.1376896E-02 (-0.3979937E-03) number of electron 560.0000043 magnetization augmentation part 35.0990390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 1.1070 1.7375 free energy = -0.676227258279E+03 energy without entropy= -0.676227258279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2617745E-03 (-0.2481518E-03) number of electron 560.0000043 magnetization augmentation part 35.0992416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.1525 1.0236 1.0236 free energy = -0.676226996504E+03 energy without entropy= -0.676226996504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2341090E-04 (-0.3807228E-04) number of electron 560.0000043 magnetization augmentation part 35.0992047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.4312 1.0955 1.0955 0.8376 free energy = -0.676227019915E+03 energy without entropy= -0.676227019915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.4203612E-05 (-0.7409903E-05) number of electron 560.0000043 magnetization augmentation part 35.0992047 magnetization free energy = -0.676227024119E+03 energy without entropy= -0.676227024119E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8836 2 -34.8836 3 -34.6068 4 -34.6068 5 -34.3959 6 -34.3959 7 -34.3959 8 -34.3959 9 -38.6297 10 -38.9154 11 -38.3933 12 -38.3933 13 -38.2901 14 -38.2901 15 -38.2901 16 -38.2901 17 -94.6035 18 -94.6035 19 -94.6035 20 -94.6035 21 -94.4355 22 -94.4355 23 -94.4355 24 -94.4355 25 -93.6440 26 -93.6440 27 -93.3763 28 -93.3763 29 -93.0233 30 -93.0233 31 -93.0233 32 -93.0233 33 -74.0358 34 -74.0358 35 -74.0358 36 -74.0358 37 -74.1140 38 -74.1140 39 -74.1140 40 -74.1140 41 -74.1578 42 -74.1578 43 -74.1578 44 -74.1578 45 -74.2741 46 -74.2741 47 -74.2741 48 -74.2741 49 -74.1412 50 -74.1412 51 -74.1412 52 -74.1412 53 -74.2218 54 -74.2218 55 -74.2218 56 -74.2218 57 -74.2635 58 -74.2635 59 -74.2635 60 -74.2635 61 -73.8180 62 -73.8180 63 -73.8180 64 -73.8180 65 -75.7581 66 -75.7581 67 -75.1455 68 -75.1455 69 -74.8510 70 -74.8510 71 -74.8510 72 -74.8510 73 -74.2974 74 -74.2974 75 -74.2974 76 -74.2974 77 -74.6611 78 -74.6611 79 -74.6611 80 -74.6611 81 -74.6519 82 -74.6519 83 -74.6519 84 -74.6519 85 -75.0990 86 -75.0990 87 -38.8344 88 -38.8344 89 -39.6910 90 -39.6910 91 -37.6477 92 -37.6477 93 -39.3875 94 -39.3875 95 -37.9640 96 -37.9640 97 -37.9640 98 -37.9640 99 -38.3948 100 -38.3949 101 -38.3948 102 -38.3949 103 -37.5344 104 -37.5345 105 -37.5344 106 -37.5345 107 -38.2041 108 -38.2041 109 -38.2041 110 -38.2041 111 -38.2436 112 -38.2437 113 -38.2436 114 -38.2437 115 -38.5199 116 -38.5199 117 -38.5199 118 -38.5199 119 -38.2314 120 -38.2314 121 -38.2314 122 -38.2314 123 -37.8339 124 -37.8339 125 -37.8339 126 -37.8339 127 -38.4441 128 -38.4441 129 -38.5958 130 -38.5958 E-fermi : 0.1110 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1.33298 0.025221 -0.002803 0.036983 19.97780 3.78120 8.58530 -0.109827 0.012608 -0.046245 17.75715 3.78120 0.82345 0.109827 0.012608 0.046245 8.13796 4.30484 0.77402 0.109827 -0.012608 0.046245 10.35862 4.30484 8.53587 -0.109827 -0.012608 -0.046245 20.34688 4.32727 3.94258 -0.022674 0.072547 0.006173 17.38807 4.32727 5.46617 0.022674 0.072547 -0.006173 7.76889 3.75877 5.41674 0.022674 -0.072547 -0.006173 10.72769 3.75877 3.89315 -0.022674 -0.072547 0.006173 20.20247 5.13717 6.22272 -0.041100 0.093214 -0.103065 17.53248 5.13717 3.18603 0.041100 0.093214 0.103065 7.91329 2.94888 3.13660 0.041100 -0.093214 0.103065 10.58329 2.94888 6.17329 -0.041100 -0.093214 -0.103065 20.30323 6.72034 4.38436 0.027846 0.055119 -0.109560 17.43171 6.72034 5.02439 -0.027846 0.055119 0.109560 7.81253 1.36570 4.97495 -0.027846 -0.055119 0.109560 10.68405 1.36570 4.33493 0.027846 -0.055119 -0.109560 19.93156 1.37541 8.94614 -0.053678 0.062947 -0.019658 17.80339 1.37541 0.46261 0.053678 0.062947 0.019658 8.18420 6.71063 0.41318 0.053678 -0.062947 0.019658 10.31238 6.71063 8.89671 -0.053678 -0.062947 -0.019658 20.63589 2.90624 1.62615 -0.133201 0.039528 0.055806 17.09906 2.90624 7.78260 0.133201 0.039528 -0.055806 7.47987 5.17980 7.73317 0.133201 -0.039528 -0.055806 11.01671 5.17980 1.57672 -0.133201 -0.039528 0.055806 22.23406 5.45737 4.98197 0.024983 0.025416 -0.053453 15.50089 5.45737 4.42678 -0.024983 0.025416 0.053453 5.88170 2.62867 4.37735 -0.024983 -0.025416 0.053453 12.61488 2.62867 4.93254 0.024983 -0.025416 -0.053453 3.40699 2.65342 0.18357 0.015893 -0.015203 -0.021890 15.08959 2.65342 9.12631 -0.015893 -0.015203 0.021890 24.70877 5.43262 9.17575 -0.015893 0.015203 0.021890 13.02617 5.43262 0.23301 0.015893 0.015203 -0.021890 0.65637 0.00000 2.08123 0.067672 0.000000 -0.059139 17.84020 0.00000 7.22866 -0.067672 0.000000 0.059139 9.56181 0.00000 6.74114 0.249702 0.000000 0.126643 8.93477 0.00000 2.56875 -0.249702 0.000000 -0.126643 3.56063 2.80286 6.05944 -0.122086 -0.296382 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4.85233 2.72979 0.014682 -0.036256 0.034747 12.77318 0.00000 7.45283 -0.076329 0.000000 0.115710 5.72339 0.00000 1.85706 0.076329 0.000000 -0.115710 11.84723 0.00000 8.78798 0.170781 0.000000 -0.026262 6.64934 0.00000 0.52191 -0.170781 0.000000 0.026262 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0684234088 eV energy without entropy= -689.0684234088 energy(sigma->0) = -689.06842341 d Force = 0.2037613E-01[ 0.812E-03, 0.399E-01] d Energy = 0.2047904E-01-0.103E-03 d Force = 0.2963403E+01[ 0.287E+01, 0.306E+01] d Ewald = 0.1183318E+01 0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2341800E-01 (-0.2336082E+00) number of electron 560.0000046 magnetization augmentation part 35.1037054 magnetization free energy = -0.676250437915E+03 energy without entropy= -0.676250437915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4203235E-02 (-0.5315089E-02) number of electron 560.0000046 magnetization augmentation part 35.0969612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0070 1.0070 free energy = -0.676254641149E+03 energy without entropy= -0.676254641149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3262775E-03 (-0.1200542E-03) number of electron 560.0000046 magnetization augmentation part 35.0965170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 1.0802 1.6314 free energy = -0.676254314872E+03 energy without entropy= -0.676254314872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7717397E-04 (-0.6220516E-04) number of electron 560.0000046 magnetization augmentation part 35.0976796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 2.1089 1.0057 1.0057 free energy = -0.676254237698E+03 energy without entropy= -0.676254237698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.9217038E-06 (-0.9369842E-05) number of electron 560.0000046 magnetization augmentation part 35.0976796 magnetization free energy = -0.676254238620E+03 energy without entropy= -0.676254238620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8822 2 -34.8822 3 -34.6162 4 -34.6162 5 -34.4037 6 -34.4037 7 -34.4037 8 -34.4037 9 -38.6277 10 -38.9380 11 -38.3956 12 -38.3956 13 -38.2924 14 -38.2924 15 -38.2924 16 -38.2924 17 -94.6045 18 -94.6046 19 -94.6045 20 -94.6046 21 -94.4393 22 -94.4393 23 -94.4393 24 -94.4393 25 -93.6457 26 -93.6457 27 -93.3694 28 -93.3694 29 -93.0244 30 -93.0244 31 -93.0244 32 -93.0244 33 -74.0276 34 -74.0276 35 -74.0276 36 -74.0276 37 -74.1179 38 -74.1179 39 -74.1179 40 -74.1179 41 -74.1711 42 -74.1711 43 -74.1711 44 -74.1711 45 -74.2618 46 -74.2618 47 -74.2618 48 -74.2618 49 -74.1587 50 -74.1587 51 -74.1587 52 -74.1587 53 -74.2171 54 -74.2171 55 -74.2171 56 -74.2171 57 -74.2605 58 -74.2605 59 -74.2605 60 -74.2605 61 -73.8289 62 -73.8289 63 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13.17814 5.28476 6.10609 -0.066719 0.227331 0.025153 19.61449 5.75352 1.49276 0.109777 0.157402 0.028793 18.12126 5.75352 7.90872 -0.109777 0.157402 -0.028793 8.50139 2.33345 7.86126 -0.109777 -0.157402 -0.028793 9.99462 2.33345 1.44529 0.109777 -0.157402 0.028793 19.17729 2.26446 6.13038 0.019287 -0.101506 0.092889 18.55845 2.26446 3.27110 -0.019287 -0.101506 -0.092889 8.93858 5.82250 3.22364 -0.019287 0.101506 -0.092889 9.55742 5.82250 6.08291 0.019287 0.101506 0.092889 3.51378 3.02529 3.14850 -0.063571 -0.023074 -0.001783 14.98222 3.02529 6.15805 0.063571 -0.023074 0.001783 24.60209 5.06167 6.20552 0.063571 0.023074 0.001783 13.13365 5.06167 3.19597 -0.063571 0.023074 -0.001783 11.84125 0.00000 7.80336 0.120637 -0.000000 0.050012 6.65476 0.00000 1.50320 -0.120637 -0.000000 -0.050012 1.63246 0.00000 2.27052 -0.042288 -0.000000 0.024909 16.86354 0.00000 7.03603 0.042288 -0.000000 -0.024909 0.19645 0.00000 2.94268 0.120762 -0.000000 0.159304 18.29956 0.00000 6.36387 -0.120762 -0.000000 -0.159304 10.50588 0.00000 7.15591 -0.220880 -0.000000 -0.266045 7.99012 0.00000 2.15065 0.220880 -0.000000 0.266045 8.94938 0.00000 7.49570 -0.110278 -0.000000 0.019575 9.54663 0.00000 1.81086 0.110278 -0.000000 -0.019575 4.23167 2.45801 6.72135 0.003682 0.098438 0.026208 14.26433 2.45801 2.58520 -0.003682 0.098438 -0.026208 23.88420 5.62895 2.63267 -0.003682 -0.098438 -0.026208 13.85154 5.62895 6.76881 0.003682 -0.098438 0.026208 3.03999 2.00032 5.80174 -0.036467 0.133207 -0.043233 15.45601 2.00032 3.50482 0.036467 0.133207 0.043233 25.07588 6.08665 3.55228 0.036467 -0.133207 0.043233 12.65986 6.08665 5.84920 -0.036467 -0.133207 -0.043233 20.59606 5.92927 1.43817 -0.156266 -0.045691 0.043992 17.13969 5.92927 7.96331 0.156266 -0.045691 -0.043992 7.51982 2.15769 7.91585 0.156266 0.045691 -0.043992 10.97619 2.15769 1.39071 -0.156266 0.045691 0.043992 19.24875 6.37040 2.16071 0.090598 0.111214 0.101548 18.48700 6.37040 7.24077 -0.090598 0.111214 -0.101548 8.86713 1.71657 7.19331 -0.090598 -0.111214 -0.101548 9.62888 1.71657 2.11324 0.090598 -0.111214 0.101548 20.00162 1.72785 6.10029 -0.007588 0.104644 -0.018985 17.73413 1.72785 3.30119 0.007588 0.104644 0.018985 8.11426 6.35911 3.25372 0.007588 -0.104644 0.018985 10.38175 6.35911 6.05283 -0.007588 -0.104644 -0.018985 18.56042 1.73849 6.68010 -0.028590 -0.120562 0.124487 19.17532 1.73849 2.72138 0.028590 -0.120562 -0.124487 9.55545 6.34847 2.67392 0.028590 0.120562 -0.124487 8.94055 6.34847 6.63264 -0.028590 0.120562 0.124487 3.59881 2.04830 3.04442 0.089807 -0.064414 0.066714 14.89719 2.04830 6.26214 -0.089807 -0.064414 -0.066714 24.51706 6.03866 6.30960 -0.089807 0.064414 -0.066714 13.21868 6.03866 3.09188 0.089807 0.064414 0.066714 21.90560 3.23251 2.77499 -0.015339 0.044120 0.021515 15.83015 3.23251 6.62649 0.015339 0.044120 -0.021515 6.21028 4.85445 6.57903 0.015339 -0.044120 -0.021515 12.28573 4.85445 2.72753 -0.015339 -0.044120 0.021515 12.77458 0.00000 7.45232 -0.085798 -0.000000 0.102689 5.72142 0.00000 1.85424 0.085798 -0.000000 -0.102689 11.85139 0.00000 8.78708 0.149245 -0.000000 -0.033522 6.64461 0.00000 0.51948 -0.149245 -0.000000 0.033522 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0964287414 eV energy without entropy= -689.0964287414 energy(sigma->0) = -689.09642874 d Force = 0.2723822E-01[ 0.244E-01, 0.300E-01] d Energy = 0.2800533E-01-0.767E-03 d Force = 0.1990604E+01[ 0.197E+01, 0.201E+01] d Ewald = 0.1587435E+00 0.183E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028005 1 .order -0.027946 -0.030838 -0.025053 (g-gl).g = 0.147E+00 g.g = 0.150E+00 gl.gl = 0.146E+00 g(Force) = 0.146E+00 g(Stress)= 0.378E-02 ortho = 0.213E-02 gamma = 1.00657 trial = 0.20243 opt step = 0.80974 (harmonic = 1.07900) maximal distance =0.02504882 next E = -689.141392 (d E = -0.07297) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1240790E-01 (-0.2096692E+01) number of electron 560.0000053 magnetization augmentation part 35.1114816 magnetization free energy = -0.676266645597E+03 energy without entropy= -0.676266645597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3751551E-01 (-0.4736311E-01) number of electron 560.0000053 magnetization augmentation part 35.0922441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 free energy = -0.676304161109E+03 energy without entropy= -0.676304161109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.3018824E-02 (-0.1076961E-02) number of electron 560.0000053 magnetization augmentation part 35.0890138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 1.0819 1.6283 free energy = -0.676301142285E+03 energy without entropy= -0.676301142285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.6948521E-03 (-0.5703376E-03) number of electron 560.0000053 magnetization augmentation part 35.0918372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.1217 1.0118 1.0118 free energy = -0.676300447433E+03 energy without entropy= -0.676300447433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2359851E-04 (-0.8551690E-04) number of electron 560.0000053 magnetization augmentation part 35.0924603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.3583 1.0933 1.0933 0.8314 free energy = -0.676300471032E+03 energy without entropy= -0.676300471032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.7801238E-05 (-0.2199852E-04) number of electron 560.0000053 magnetization augmentation part 35.0923606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.4312 1.1509 1.1509 0.9271 0.9271 free energy = -0.676300478833E+03 energy without entropy= -0.676300478833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1049101E-04 (-0.1980429E-05) number of electron 560.0000053 magnetization augmentation part 35.0925716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 2.6255 1.7662 1.2686 0.8858 0.9933 0.9933 free energy = -0.676300468342E+03 energy without entropy= -0.676300468342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.4365851E-05 (-0.1481537E-05) number of electron 560.0000053 magnetization augmentation part 35.0925716 magnetization free energy = -0.676300463976E+03 energy without entropy= -0.676300463976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8718 2 -34.8718 3 -34.6456 4 -34.6456 5 -34.4285 6 -34.4285 7 -34.4285 8 -34.4285 9 -38.6191 10 -39.0151 11 -38.4007 12 -38.4007 13 -38.3019 14 -38.3019 15 -38.3019 16 -38.3019 17 -94.6080 18 -94.6080 19 -94.6080 20 -94.6080 21 -94.4535 22 -94.4535 23 -94.4535 24 -94.4535 25 -93.6505 26 -93.6505 27 -93.3521 28 -93.3521 29 -93.0271 30 -93.0271 31 -93.0271 32 -93.0271 33 -74.0020 34 -74.0020 35 -74.0020 36 -74.0020 37 -74.1274 38 -74.1274 39 -74.1274 40 -74.1274 41 -74.2097 42 -74.2097 43 -74.2097 44 -74.2097 45 -74.2288 46 -74.2288 47 -74.2288 48 -74.2288 49 -74.2142 50 -74.2142 51 -74.2142 52 -74.2142 53 -74.2060 54 -74.2060 55 -74.2060 56 -74.2060 57 -74.2542 58 -74.2542 59 -74.2542 60 -74.2542 61 -73.8642 62 -73.8642 63 -73.8642 64 -73.8642 65 -75.7741 66 -75.7741 67 -75.1390 68 -75.1390 69 -74.8462 70 -74.8462 71 -74.8462 72 -74.8462 73 -74.3089 74 -74.3089 75 -74.3089 76 -74.3089 77 -74.6553 78 -74.6552 79 -74.6553 80 -74.6552 81 -74.6686 82 -74.6686 83 -74.6686 84 -74.6686 85 -75.1033 86 -75.1033 87 -38.8794 88 -38.8794 89 -39.6262 90 -39.6262 91 -37.6228 92 -37.6228 93 -39.3400 94 -39.3400 95 -37.9295 96 -37.9295 97 -37.9295 98 -37.9295 99 -38.4726 100 -38.4727 101 -38.4726 102 -38.4727 103 -37.5906 104 -37.5908 105 -37.5906 106 -37.5908 107 -38.1817 108 -38.1817 109 -38.1817 110 -38.1817 111 -38.2800 112 -38.2800 113 -38.2800 114 -38.2800 115 -38.4358 116 -38.4357 117 -38.4358 118 -38.4357 119 -38.2346 120 -38.2347 121 -38.2346 122 -38.2347 123 -37.8786 124 -37.8786 125 -37.8786 126 -37.8786 127 -38.4414 128 -38.4414 129 -38.5850 130 -38.5850 E-fermi : -0.0065 XC(G=0): -8.8429 alpha+bet : -8.2109 Fermi energy: -0.0064972358 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6097 2.00000 2 -27.6097 2.00000 3 -27.3999 2.00000 4 -27.3998 2.00000 5 -27.1835 2.00000 6 -27.1835 2.00000 7 -27.1753 2.00000 8 -27.1752 2.00000 9 -23.1469 2.00000 10 -23.1349 2.00000 11 -23.0769 2.00000 12 -23.0737 2.00000 13 -22.9887 2.00000 14 -22.9806 2.00000 15 -22.9310 2.00000 16 -22.9238 2.00000 17 -20.4629 2.00000 18 -20.4505 2.00000 19 -20.0665 2.00000 20 -20.0511 2.00000 21 -19.5774 2.00000 22 -19.5708 2.00000 23 -19.5006 2.00000 24 -19.4996 2.00000 25 -19.4865 2.00000 26 -19.4692 2.00000 27 -19.4475 2.00000 28 -19.4425 2.00000 29 -19.4303 2.00000 30 -19.3960 2.00000 31 -19.3954 2.00000 32 -19.3409 2.00000 33 -19.3239 2.00000 34 -19.3123 2.00000 35 -19.1257 2.00000 36 -19.1240 2.00000 37 -19.0316 2.00000 38 -19.0183 2.00000 39 -18.9136 2.00000 40 -18.9013 2.00000 41 -18.8875 2.00000 42 -18.8787 2.00000 43 -18.8775 2.00000 44 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-0.104456 -0.067407 -0.017679 12.77877 0.00000 7.45080 -0.114505 0.000000 0.063622 5.71552 0.00000 1.84576 0.114505 0.000000 -0.063622 11.86388 0.00000 8.78436 0.084766 0.000000 -0.056381 6.63041 0.00000 0.51219 -0.084766 0.000000 0.056381 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1447733202 eV energy without entropy= -689.1447733202 energy(sigma->0) = -689.14477332 d Force = 0.4730213E-01[ 0.213E-01, 0.733E-01] d Energy = 0.4834458E-01-0.104E-02 d Force = 0.5760913E+01[ 0.560E+01, 0.592E+01] d Ewald = 0.2654922E+00 0.550E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1859197E-02 (-0.3352207E+00) number of electron 560.0000052 magnetization augmentation part 35.0973326 magnetization free energy = -0.676298609144E+03 energy without entropy= -0.676298609144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5974677E-02 (-0.7589450E-02) number of electron 560.0000052 magnetization augmentation part 35.0894569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 1.0010 free energy = -0.676304583821E+03 energy without entropy= -0.676304583821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.4939801E-03 (-0.1728707E-03) number of electron 560.0000052 magnetization augmentation part 35.0887796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 1.0780 1.6460 free energy = -0.676304089841E+03 energy without entropy= -0.676304089841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1172608E-03 (-0.9488962E-04) number of electron 560.0000052 magnetization augmentation part 35.0901155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.0968 1.0035 1.0035 free energy = -0.676303972580E+03 energy without entropy= -0.676303972580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.8585339E-06 (-0.1411802E-04) number of electron 560.0000052 magnetization augmentation part 35.0903114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 2.3338 1.0889 1.0889 0.8357 free energy = -0.676303973439E+03 energy without entropy= -0.676303973439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) : 0.6511982E-07 (-0.3700128E-05) number of electron 560.0000052 magnetization augmentation part 35.0903114 magnetization free energy = -0.676303973374E+03 energy without entropy= -0.676303973374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8679 2 -34.8679 3 -34.6566 4 -34.6566 5 -34.4377 6 -34.4377 7 -34.4377 8 -34.4377 9 -38.6161 10 -39.0452 11 -38.4028 12 -38.4028 13 -38.3058 14 -38.3058 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3.60140 2.05023 3.04752 0.078592 -0.027243 0.069987 14.89220 2.05023 6.24503 -0.078592 -0.027243 -0.069987 24.51495 6.04061 6.28422 -0.078592 0.027243 -0.069987 13.22414 6.04061 3.08672 0.078592 0.027243 0.069987 21.90903 3.22747 2.75723 -0.140088 0.076594 -0.033645 15.83006 3.22747 6.61371 0.140088 0.076594 0.033645 6.20731 4.86337 6.57451 0.140088 -0.076594 0.033645 12.28629 4.86337 2.71804 -0.140088 -0.076594 -0.033645 12.78044 0.00000 7.45019 -0.125792 0.000000 0.047776 5.71316 0.00000 1.84236 0.125792 0.000000 -0.047776 11.86887 0.00000 8.78328 0.058712 0.000000 -0.066009 6.62473 0.00000 0.50927 -0.058712 0.000000 0.066009 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1490103825 eV energy without entropy= -689.1490103825 energy(sigma->0) = -689.14901038 d Force = 0.4260243E-02[-0.523E-05, 0.853E-02] d Energy = 0.4237062E-02 0.232E-04 d Force = 0.2214918E+01[ 0.219E+01, 0.224E+01] d Ewald = 0.1600319E-01 0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1864487E-01 (-0.2004509E+00) number of electron 560.0000050 magnetization augmentation part 35.0944604 magnetization free energy = -0.676322618314E+03 energy without entropy= -0.676322618314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3767013E-02 (-0.4549007E-02) number of electron 560.0000050 magnetization augmentation part 35.0913113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 1.0100 free energy = -0.676326385327E+03 energy without entropy= -0.676326385327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.3013727E-03 (-0.8647570E-04) number of electron 560.0000050 magnetization augmentation part 35.0917100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 1.0811 1.8147 free energy = -0.676326083954E+03 energy without entropy= -0.676326083954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.7327236E-04 (-0.6233940E-04) number of electron 560.0000050 magnetization augmentation part 35.0928380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.0985 1.0267 1.0267 free energy = -0.676326010682E+03 energy without entropy= -0.676326010682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1290908E-05 (-0.1026190E-04) number of electron 560.0000050 magnetization augmentation part 35.0926186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 2.2943 1.1126 1.1126 0.8419 free energy = -0.676326011972E+03 energy without entropy= -0.676326011972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6272 total energy-change (2. order) : 0.8973439E-06 (-0.2439126E-05) number of electron 560.0000050 magnetization augmentation part 35.0926186 magnetization free energy = -0.676326011075E+03 energy without entropy= -0.676326011075E+03 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-.126E-12 -.284E-12 -.799E-14 0.187E-13 -.888E-14 -.943E-11 0.328E-11 -.265E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.09668 0.00000 3.93797 -0.009549 0.000000 0.023190 5.39500 0.00000 5.35134 0.009549 0.000000 -0.023190 3.07180 0.00000 8.62041 -0.048118 0.000000 -0.059825 15.41989 0.00000 0.66890 0.048118 0.000000 0.059825 22.36164 5.00114 7.86702 -0.035198 0.008117 0.039010 15.37519 5.00114 1.49734 0.035198 0.008117 -0.039010 5.75262 3.09071 1.45981 0.035198 -0.008117 -0.039010 12.73907 3.09071 7.82950 -0.035198 -0.008117 0.039010 9.24584 0.00000 4.64465 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.43455 4.04593 4.62589 -0.000000 0.000000 0.000000 14.05713 4.04593 4.66342 -0.000000 0.000000 0.000000 19.04434 4.04208 2.34162 -0.046064 -0.118549 0.055346 18.69250 4.04208 7.02274 0.046064 -0.118549 -0.055346 9.06992 4.04978 6.98521 0.046064 0.118549 -0.055346 9.42176 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1.71245 2.13563 0.120485 -0.064364 0.049706 19.99537 1.73390 6.08460 0.141970 0.026407 -0.047415 17.74147 1.73390 3.27976 -0.141970 0.026407 0.047415 8.11889 6.35795 3.24223 -0.141970 -0.026407 0.047415 10.37279 6.35795 6.04707 0.141970 -0.026407 -0.047415 18.56682 1.73244 6.68934 0.083101 0.011808 0.008138 19.17002 1.73244 2.67502 -0.083101 0.011808 -0.008138 9.54744 6.35942 2.63749 -0.083101 -0.011808 -0.008138 8.94424 6.35942 6.65181 0.083101 -0.011808 0.008138 3.60201 2.05056 3.04834 0.073877 -0.032984 0.066544 14.88967 2.05056 6.24096 -0.073877 -0.032984 -0.066544 24.51225 6.04129 6.27849 -0.073877 0.032984 -0.066544 13.22458 6.04129 3.08587 0.073877 0.032984 0.066544 21.90739 3.22687 2.75338 -0.127810 0.069641 -0.023837 15.82944 3.22687 6.61098 0.127810 0.069641 0.023837 6.20687 4.86499 6.57345 0.127810 -0.069641 0.023837 12.28481 4.86499 2.71585 -0.127810 -0.069641 -0.023837 12.78009 0.00000 7.44966 -0.088747 -0.000000 0.028566 5.71159 0.00000 1.83965 0.088747 0.000000 -0.028566 11.87181 0.00000 8.78183 0.046219 -0.000000 -0.043783 6.61987 0.00000 0.50747 -0.046219 0.000000 0.043783 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1723514236 eV energy without entropy= -689.1723514236 energy(sigma->0) = -689.17235142 d Force = 0.2319310E-01[ 0.212E-01, 0.252E-01] d Energy = 0.2334104E-01-0.148E-03 d Force = 0.9342982E+00[ 0.917E+00, 0.952E+00] d Ewald =-0.5811209E-01 0.992E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023341 1 .order -0.023290 -0.025324 -0.021256 (g-gl).g = 0.281E+00 g.g = 0.273E+00 gl.gl = 0.150E+00 g(Force) = 0.270E+00 g(Stress)= 0.283E-02 ortho =-0.883E-03 gamma = 1.86803 trial = 0.09328 opt step = 0.37311 (harmonic = 0.58074) maximal distance =0.02246796 next E = -689.215948 (d E = -0.06694) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1149419E-01 (-0.1801148E+01) number of electron 560.0000032 magnetization augmentation part 35.1057293 magnetization free energy = -0.676337506162E+03 energy without entropy= -0.676337506162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3354725E-01 (-0.4050572E-01) number of electron 560.0000032 magnetization augmentation part 35.0970478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 1.0075 free energy = -0.676371053408E+03 energy without entropy= -0.676371053408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.2774100E-02 (-0.7696351E-03) number of electron 560.0000032 magnetization augmentation part 35.0966202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 1.0839 1.8109 free energy = -0.676368279309E+03 energy without entropy= -0.676368279309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6845595E-03 (-0.5620447E-03) number of electron 560.0000032 magnetization augmentation part 35.0992939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.1007 1.0317 1.0317 free energy = -0.676367594749E+03 energy without entropy= -0.676367594749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2048882E-04 (-0.9454378E-04) number of electron 560.0000032 magnetization augmentation part 35.0987713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.2951 1.1151 1.1151 0.8309 free energy = -0.676367615238E+03 energy without entropy= -0.676367615238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.3499030E-05 (-0.2223121E-04) number of electron 560.0000032 magnetization augmentation part 35.0985531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.3364 1.1038 1.1038 1.0122 1.0122 free energy = -0.676367611739E+03 energy without entropy= -0.676367611739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.1103114E-04 (-0.2391488E-05) number of electron 560.0000032 magnetization augmentation part 35.0987061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.5575 1.7962 1.0023 1.0023 1.1405 0.8260 free energy = -0.676367600708E+03 energy without entropy= -0.676367600708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.5428818E-05 (-0.1103282E-05) number of electron 560.0000032 magnetization augmentation part 35.0987061 magnetization free energy = -0.676367595279E+03 energy without entropy= -0.676367595279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8781 2 -34.8781 3 -34.6510 4 -34.6510 5 -34.4645 6 -34.4645 7 -34.4645 8 -34.4645 9 -38.6884 10 -38.9869 11 -38.4264 12 -38.4264 13 -38.3240 14 -38.3240 15 -38.3240 16 -38.3240 17 -94.6224 18 -94.6224 19 -94.6224 20 -94.6224 21 -94.4648 22 -94.4649 23 -94.4648 24 -94.4649 25 -93.6379 26 -93.6379 27 -93.3294 28 -93.3294 29 -93.0264 30 -93.0264 31 -93.0264 32 -93.0264 33 -74.0236 34 -74.0236 35 -74.0236 36 -74.0236 37 -74.1153 38 -74.1153 39 -74.1153 40 -74.1153 41 -74.2349 42 -74.2349 43 -74.2349 44 -74.2349 45 -74.2541 46 -74.2540 47 -74.2541 48 -74.2540 49 -74.1670 50 -74.1670 51 -74.1670 52 -74.1670 53 -74.2257 54 -74.2257 55 -74.2257 56 -74.2257 57 -74.2804 58 -74.2804 59 -74.2804 60 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-.131E-09 -.213E-12 0.130E-12 0.270E-12 0.142E-13 -.204E-13 0.000E+00 -.563E-12 -.279E-11 0.724E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.09850 0.00000 3.93389 -0.002161 0.000000 0.017034 5.38742 0.00000 5.34568 0.002161 0.000000 -0.017034 3.06995 0.00000 8.61176 -0.081462 0.000000 -0.052963 15.41597 0.00000 0.66781 0.081462 0.000000 0.052963 22.35439 5.00721 7.86014 -0.033809 0.002048 0.021853 15.37568 5.00721 1.48448 0.033809 0.002048 -0.021853 5.75361 3.08769 1.45195 0.033809 -0.002048 -0.021853 12.73231 3.08769 7.82762 -0.033809 -0.002048 0.021853 9.24296 0.00000 4.63979 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.43193 4.04745 4.62352 -0.000000 0.000000 -0.000000 14.05400 4.04745 4.65605 0.000000 0.000000 -0.000000 19.04033 4.04404 2.33163 -0.042248 -0.101772 0.070181 18.68974 4.04404 7.01299 0.042248 -0.101772 -0.070181 9.06767 4.05087 6.98047 0.042248 0.101772 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0.000000 0.031099 11.88063 0.00000 8.77748 0.009390 0.000000 0.022238 6.60530 0.00000 0.50209 -0.009390 0.000000 -0.022238 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2176021561 eV energy without entropy= -689.2176021561 energy(sigma->0) = -689.21760216 d Force = 0.4513602E-01[ 0.267E-01, 0.635E-01] d Energy = 0.4525073E-01-0.115E-03 d Force = 0.2588825E+01[ 0.243E+01, 0.275E+01] d Ewald =-0.3846478E+00 0.297E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1475742E+00 (-0.7183519E+01) number of electron 560.0000011 magnetization augmentation part 35.1264566 magnetization free energy = -0.676220026524E+03 energy without entropy= -0.676220026524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1334818E+00 (-0.1603775E+00) number of electron 560.0000011 magnetization augmentation part 35.1120197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 1.0033 free energy = -0.676353508293E+03 energy without entropy= -0.676353508293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1125600E-01 (-0.3065358E-02) number of electron 560.0000011 magnetization augmentation part 35.1064043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 1.0914 1.7836 free energy = -0.676342252297E+03 energy without entropy= -0.676342252297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.2818582E-02 (-0.2210809E-02) number of electron 560.0000011 magnetization augmentation part 35.1095384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.0926 1.0397 1.0397 free energy = -0.676339433715E+03 energy without entropy= -0.676339433715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.9212374E-04 (-0.3717410E-03) number of electron 560.0000011 magnetization augmentation part 35.1089662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 2.3124 0.8221 1.1221 1.1221 free energy = -0.676339525839E+03 energy without entropy= -0.676339525839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1220935E-05 (-0.8600461E-04) number of electron 560.0000011 magnetization augmentation part 35.1085865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 2.3429 1.1051 1.1051 1.0126 1.0126 free energy = -0.676339524618E+03 energy without entropy= -0.676339524618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.4229357E-04 (-0.9712499E-05) number of electron 560.0000011 magnetization augmentation part 35.1089249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.5585 1.7571 1.0042 1.0042 1.1561 0.8117 free energy = -0.676339482324E+03 energy without entropy= -0.676339482324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1821858E-04 (-0.4778339E-05) number of electron 560.0000011 magnetization augmentation part 35.1089673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.6367 1.7562 1.4244 0.9989 0.9989 0.9284 0.9284 free energy = -0.676339464106E+03 energy without entropy= -0.676339464106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3234578E-05 (-0.1946797E-05) number of electron 560.0000011 magnetization augmentation part 35.1089673 magnetization free energy = -0.676339460871E+03 energy without entropy= -0.676339460871E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8952 2 -34.8952 3 -34.6409 4 -34.6409 5 -34.5038 6 -34.5038 7 -34.5038 8 -34.5038 9 -38.7994 10 -38.8942 11 -38.4633 12 -38.4633 13 -38.3516 14 -38.3516 15 -38.3516 16 -38.3516 17 -94.6437 18 -94.6437 19 -94.6437 20 -94.6437 21 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20.30323 6.73103 4.27574 -0.097083 0.415017 0.106619 17.41331 6.73103 5.02941 0.097083 0.415017 -0.106619 7.79225 1.36997 5.00689 0.097083 -0.415017 -0.106619 10.68216 1.36997 4.25322 -0.097083 -0.415017 0.106619 19.89746 1.37303 8.87603 0.231864 0.270444 0.203020 17.81908 1.37303 0.42911 -0.231864 0.270444 -0.203020 8.19802 6.72797 0.40659 -0.231864 -0.270444 -0.203020 10.27639 6.72797 8.85351 0.231864 -0.270444 0.203020 20.61561 2.89162 1.56414 0.243890 0.069478 0.099020 17.10093 2.89162 7.74100 -0.243890 0.069478 -0.099020 7.47986 5.20938 7.71848 -0.243890 -0.069478 -0.099020 10.99454 5.20938 1.54162 0.243890 -0.069478 0.099020 22.22892 5.47972 4.91941 -0.049338 -0.027419 0.087773 15.48762 5.47972 4.38574 0.049338 -0.027419 -0.087773 5.86656 2.62128 4.36322 0.049338 0.027419 -0.087773 12.60785 2.62128 4.89689 -0.049338 0.027419 0.087773 3.41332 2.63911 0.16677 -0.233346 0.063797 0.136553 15.06109 2.63911 9.09333 0.233346 0.063797 -0.136553 24.68216 5.46189 9.11585 0.233346 -0.063797 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0.058710 0.043027 0.011513 12.63599 6.09495 5.80289 -0.058710 0.043027 -0.011513 20.57560 5.92612 1.40706 0.318672 0.074368 -0.009666 17.14094 5.92612 7.89808 -0.318672 0.074368 0.009666 7.51988 2.17488 7.87556 -0.318672 -0.074368 0.009666 10.95453 2.17488 1.38454 0.318672 -0.074368 -0.009666 19.28650 6.39683 2.19354 0.120431 -0.009012 0.012115 18.43005 6.39683 7.11160 -0.120431 -0.009012 -0.012115 8.80898 1.70417 7.08908 -0.120431 0.009012 -0.012115 9.66543 1.70417 2.17102 0.120431 0.009012 0.012115 19.97957 1.74415 6.05734 -0.042861 0.103256 -0.042492 17.73698 1.74415 3.24780 0.042861 0.103256 0.042492 8.11591 6.35685 3.22528 0.042861 -0.103256 0.042492 10.35850 6.35685 6.03482 -0.042861 -0.103256 -0.042492 18.56937 1.72476 6.70104 -0.113236 -0.216476 0.218620 19.14717 1.72476 2.60411 0.113236 -0.216476 -0.218620 9.52610 6.37623 2.58159 0.113236 0.216476 -0.218620 8.94831 6.37623 6.67852 -0.113236 0.216476 0.218620 3.60747 2.05352 3.05571 0.030772 -0.079454 0.034738 14.86694 2.05352 6.20439 -0.030772 -0.079454 -0.034738 24.48801 6.04748 6.22691 -0.030772 0.079454 -0.034738 13.22853 6.04748 3.07823 0.030772 0.079454 0.034738 21.89262 3.22146 2.71871 -0.020095 0.006983 0.061940 15.82392 3.22146 6.58643 0.020095 0.006983 -0.061940 6.20285 4.87954 6.56391 0.020095 -0.006983 -0.061940 12.27155 4.87954 2.69619 -0.020095 -0.006983 0.061940 12.77694 0.00000 7.44488 0.270927 0.000000 -0.159603 5.69747 0.00000 1.81522 -0.270927 0.000000 0.159603 11.89825 0.00000 8.76875 -0.062733 0.000000 0.155400 6.57616 0.00000 0.49135 0.062733 0.000000 -0.155400 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1956866712 eV energy without entropy= -689.1956866712 energy(sigma->0) = -689.19568667 d Force =-0.2109616E-01[-0.957E-01, 0.535E-01] d Energy =-0.2191548E-01 0.819E-03 d Force = 0.4214189E+01[ 0.357E+01, 0.485E+01] d Ewald =-0.1718713E+01 0.593E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1574475E-01 (-0.2998409E+01) number of electron 560.0000017 magnetization augmentation part 35.0998298 magnetization free energy = -0.676323719352E+03 energy without entropy= -0.676323719352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5671918E-01 (-0.6934915E-01) number of electron 560.0000017 magnetization augmentation part 35.1135575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 0.9963 free energy = -0.676380438535E+03 energy without entropy= -0.676380438535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.4729592E-02 (-0.1322705E-02) number of electron 560.0000017 magnetization augmentation part 35.1078329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 1.0736 1.7772 free energy = -0.676375708943E+03 energy without entropy= -0.676375708943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1052682E-02 (-0.9884517E-03) number of electron 560.0000017 magnetization augmentation part 35.1018616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 2.0469 1.0306 1.0306 free energy = -0.676374656260E+03 energy without entropy= -0.676374656260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3935665E-04 (-0.1614386E-03) number of electron 560.0000017 magnetization augmentation part 35.1030057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.2679 1.1102 1.1102 0.8549 free energy = -0.676374695617E+03 energy without entropy= -0.676374695617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1080423E-04 (-0.3868432E-04) number of electron 560.0000017 magnetization augmentation part 35.1030351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.3266 1.1103 1.1103 1.0308 1.0308 free energy = -0.676374706421E+03 energy without entropy= -0.676374706421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) : 0.1326232E-04 (-0.3910825E-05) number of electron 560.0000017 magnetization augmentation part 35.1030045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.5520 1.8320 1.0199 1.0199 1.0972 0.8283 free energy = -0.676374693159E+03 energy without entropy= -0.676374693159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4231355E-05 (-0.1780622E-05) number of electron 560.0000017 magnetization augmentation part 35.1030045 magnetization free energy = -0.676374688928E+03 energy without entropy= -0.676374688928E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8852 2 -34.8852 3 -34.6458 4 -34.6458 5 -34.4797 6 -34.4797 7 -34.4797 8 -34.4797 9 -38.7310 10 -38.9502 11 -38.4410 12 -38.4410 13 -38.3341 14 -38.3341 15 -38.3341 16 -38.3341 17 -94.6316 18 -94.6316 19 -94.6316 20 -94.6316 21 -94.4664 22 -94.4664 23 -94.4664 24 -94.4664 25 -93.6294 26 -93.6294 27 -93.3187 28 -93.3187 29 -93.0267 30 -93.0267 31 -93.0267 32 -93.0267 33 -74.0388 34 -74.0388 35 -74.0388 36 -74.0388 37 -74.1082 38 -74.1082 39 -74.1082 40 -74.1082 41 -74.2420 42 -74.2420 43 -74.2420 44 -74.2420 45 -74.2788 46 -74.2788 47 -74.2788 48 -74.2788 49 -74.1287 50 -74.1287 51 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-0.0010 XC(G=0): -8.8387 alpha+bet : -8.2034 Fermi energy: -0.0010009755 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6232 2.00000 2 -27.6232 2.00000 3 -27.3992 2.00000 4 -27.3992 2.00000 5 -27.2327 2.00000 6 -27.2327 2.00000 7 -27.2245 2.00000 8 -27.2244 2.00000 9 -23.1763 2.00000 10 -23.1640 2.00000 11 -23.1061 2.00000 12 -23.1026 2.00000 13 -22.9780 2.00000 14 -22.9707 2.00000 15 -22.9193 2.00000 16 -22.9126 2.00000 17 -20.3931 2.00000 18 -20.3813 2.00000 19 -20.1434 2.00000 20 -20.1280 2.00000 21 -19.5865 2.00000 22 -19.5789 2.00000 23 -19.5461 2.00000 24 -19.5441 2.00000 25 -19.4830 2.00000 26 -19.4756 2.00000 27 -19.4379 2.00000 28 -19.4354 2.00000 29 -19.4350 2.00000 30 -19.3997 2.00000 31 -19.3635 2.00000 32 -19.3486 2.00000 33 -19.3136 2.00000 34 -19.3060 2.00000 35 -19.1838 2.00000 36 -19.1824 2.00000 37 -19.0709 2.00000 38 -19.0701 2.00000 39 -18.9577 2.00000 40 -18.9143 2.00000 41 -18.8949 2.00000 42 -18.8847 2.00000 43 -18.8760 2.00000 44 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-0.033532 -0.024262 12.27727 4.87327 2.70467 -0.066877 -0.033532 0.024262 12.77830 0.00000 7.44694 0.111707 -0.000000 -0.075651 5.70356 0.00000 1.82575 -0.111707 -0.000000 0.075651 11.88686 0.00000 8.77438 -0.016300 -0.000000 0.069706 6.59500 0.00000 0.49831 0.016300 -0.000000 -0.069706 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2270538993 eV energy without entropy= -689.2270538993 energy(sigma->0) = -689.22705390 d Force = 0.3064383E-01[-0.515E-03, 0.618E-01] d Energy = 0.3136723E-01-0.723E-03 d Force =-0.2589634E+01[-0.286E+01,-0.232E+01] d Ewald = 0.1250584E+01-0.384E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1805254E-01 (-0.2826810E+00) number of electron 560.0000010 magnetization augmentation part 35.0978434 magnetization free energy = -0.676392745703E+03 energy without entropy= -0.676392745703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5065155E-02 (-0.6601540E-02) number of electron 560.0000010 magnetization augmentation part 35.0982838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.0185 free energy = -0.676397810858E+03 energy without entropy= -0.676397810858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.5426805E-03 (-0.1893397E-03) number of electron 560.0000010 magnetization augmentation part 35.1009682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 1.0473 1.5831 free energy = -0.676397268177E+03 energy without entropy= -0.676397268177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1052528E-03 (-0.9941538E-04) number of electron 560.0000010 magnetization augmentation part 35.1017354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.1560 1.0063 1.0063 free energy = -0.676397162924E+03 energy without entropy= -0.676397162924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.6216709E-05 (-0.1597153E-04) number of electron 560.0000010 magnetization augmentation part 35.1012009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.3607 1.0926 1.0926 0.8223 free energy = -0.676397156708E+03 energy without entropy= -0.676397156708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.6818082E-06 (-0.4274694E-05) number of electron 560.0000010 magnetization augmentation part 35.1012009 magnetization free energy = -0.676397157389E+03 energy without entropy= -0.676397157389E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8830 2 -34.8830 3 -34.6532 4 -34.6532 5 -34.4761 6 -34.4761 7 -34.4761 8 -34.4761 9 -38.7221 10 -38.9805 11 -38.4387 12 -38.4386 13 -38.3340 14 -38.3340 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to vdW energy: 3104125 Edisp (eV): -12.85561 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1202.40265 1202.40265 1202.40265 Ewald -5433.20493 -8063.52819 -8196.60843 -0.00000 -0.00000 307.62644 Hartree 5598.84385 3901.07391 4042.64776 0.00001 -0.00000 258.72913 E(xc) -2511.22016 -2516.88141 -2517.35385 0.00022 0.00001 0.61962 Local -8422.37945 -4325.31601 -4350.15857 0.00197 0.00004 -576.28064 n-local -693.14716 -700.69391 -705.30828 0.00798 0.00038 -0.72112 augment 151.72474 165.73249 165.50327 -0.00030 -0.00015 1.50400 Kinetic 10118.24810 10349.45712 10372.50538 0.00399 0.00062 8.58550 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.83943 -13.01007 -13.98114 -0.00000 0.00000 0.04987 ------------------------------------------------------------------------------------- Total -1.57178 -0.76341 -0.35123 0.00000 0.00000 0.11279 in kB -1.75359 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8.94597 6.37206 6.67144 -0.024176 0.117894 0.122048 3.60594 2.05202 3.05384 0.038238 -0.057259 0.040310 14.87200 2.05202 6.21515 -0.038238 -0.057259 -0.040310 24.49251 6.04603 6.24247 -0.038238 0.057259 -0.040310 13.22645 6.04603 3.08116 0.038238 0.057259 0.040310 21.89426 3.22335 2.72988 -0.031877 0.013872 0.037281 15.82469 3.22335 6.59375 0.031877 0.013872 -0.037281 6.20418 4.87470 6.56643 0.031877 -0.013872 -0.037281 12.27375 4.87470 2.70257 -0.031877 -0.013872 0.037281 12.77774 0.00000 7.44559 0.117116 -0.000000 -0.079444 5.70020 0.00000 1.82340 -0.117116 -0.000000 0.079444 11.88899 0.00000 8.77322 -0.026268 -0.000000 0.089135 6.58895 0.00000 0.49577 0.026268 -0.000000 -0.089135 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2527714905 eV energy without entropy= -689.2527714905 energy(sigma->0) = -689.25277149 d Force = 0.2564672E-01[ 0.210E-01, 0.303E-01] d Energy = 0.2571759E-01-0.709E-04 d Force = 0.1355514E+01[ 0.133E+01, 0.138E+01] d Ewald = 0.1381372E+01-0.259E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025718 1 .order -0.025728 -0.030356 -0.021099 (g-gl).g = 0.153E+00 g.g = 0.161E+00 gl.gl = 0.273E+00 g(Force) = 0.160E+00 g(Stress)= 0.114E-02 ortho = 0.391E-04 gamma = 0.56098 trial = 0.18880 opt step = 0.61915 (harmonic = 0.61915) maximal distance =0.02196074 next E = -689.276828 (d E = -0.04977) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.5955589E-02 (-0.1467089E+01) number of electron 560.0000006 magnetization augmentation part 35.0899894 magnetization free energy = -0.676391201119E+03 energy without entropy= -0.676391201119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2615476E-01 (-0.3408092E-01) number of electron 560.0000006 magnetization augmentation part 35.0916063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 1.0251 free energy = -0.676417355877E+03 energy without entropy= -0.676417355877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.2816045E-02 (-0.9705313E-03) number of electron 560.0000006 magnetization augmentation part 35.0967374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 1.0442 1.5904 free energy = -0.676414539832E+03 energy without entropy= -0.676414539832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.5396997E-03 (-0.5065527E-03) number of electron 560.0000006 magnetization augmentation part 35.0980571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.1656 1.0086 1.0086 free energy = -0.676414000133E+03 energy without entropy= -0.676414000133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.2779497E-04 (-0.8196694E-04) number of electron 560.0000006 magnetization augmentation part 35.0968461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.3589 1.0953 1.0953 0.8174 free energy = -0.676413972338E+03 energy without entropy= -0.676413972338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2914763E-05 (-0.2193272E-04) number of electron 560.0000006 magnetization augmentation part 35.0966898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.4664 1.2242 1.2242 0.9384 0.9384 free energy = -0.676413975252E+03 energy without entropy= -0.676413975252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) : 0.1853166E-04 (-0.2483481E-05) number of electron 560.0000006 magnetization augmentation part 35.0964778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 2.6196 2.0028 1.1453 0.9220 1.0001 1.0001 free energy = -0.676413956721E+03 energy without entropy= -0.676413956721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6546237E-05 (-0.1467000E-05) number of electron 560.0000006 magnetization augmentation part 35.0964778 magnetization free energy = -0.676413950175E+03 energy without entropy= -0.676413950175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8777 2 -34.8777 3 -34.6714 4 -34.6714 5 -34.4683 6 -34.4683 7 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3104382 Edisp (eV): -12.86291 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1202.55778 1202.55778 1202.55778 Ewald -5455.88345 -8035.04464 -8205.40495 -0.00000 0.00000 317.17039 Hartree 5588.85761 3921.14700 4030.32899 -0.00001 0.00002 263.74441 E(xc) -2511.20344 -2516.83191 -2517.27643 0.00022 0.00000 0.63005 Local -8393.59388 -4374.06200 -4326.30506 0.00202 0.00002 -590.48342 n-local -693.09903 -699.85491 -705.21674 0.00805 0.00036 -0.44183 augment 151.91016 165.67690 165.29351 -0.00025 -0.00043 1.47114 Kinetic 10121.54544 10347.66918 10370.40613 0.00398 0.00064 7.49328 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.84512 -13.01426 -14.00020 -0.00000 0.00000 0.07424 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2768603602 eV energy without entropy= -689.2768603602 energy(sigma->0) = -689.27686036 d Force = 0.2390720E-01[-0.782E-04, 0.479E-01] d Energy = 0.2408887E-01-0.182E-03 d Force = 0.2923995E+01[ 0.281E+01, 0.304E+01] d Ewald = 0.2991066E+01-0.671E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1387096E-01 (-0.4532310E+00) number of electron 560.0000005 magnetization augmentation part 35.0818115 magnetization free energy = -0.676427827678E+03 energy without entropy= -0.676427827678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.7453808E-02 (-0.1061434E-01) number of electron 560.0000005 magnetization augmentation part 35.0904251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 1.0121 free energy = -0.676435281485E+03 energy without entropy= -0.676435281485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.8961345E-03 (-0.3506593E-03) number of electron 560.0000005 magnetization augmentation part 35.0952457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 1.0403 1.5948 free energy = -0.676434385351E+03 energy without entropy= -0.676434385351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1230533E-03 (-0.1737848E-03) number of electron 560.0000005 magnetization augmentation part 35.0957381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.0417 0.9947 0.9947 free energy = -0.676434262298E+03 energy without entropy= -0.676434262298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.5550406E-05 (-0.2331524E-04) number of electron 560.0000005 magnetization augmentation part 35.0944866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.3687 1.1045 1.1045 0.8491 free energy = -0.676434256747E+03 energy without entropy= -0.676434256747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) 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0.153E+00 -.424E-21 0.811E+01 -.286E-03 0.286E-08 0.448E-04 ----------------------------------------------------------------------------------------------- -.964E-10 -.533E-10 -.530E-11 0.846E-12 -.104E-12 -.853E-12 0.106E-13 -.488E-14 -.355E-14 0.601E-11 -.135E-10 -.185E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.09513 0.00000 3.92503 0.000620 -0.000000 0.010451 5.36631 0.00000 5.33090 -0.000620 -0.000000 -0.010451 3.05910 0.00000 8.58732 -0.095749 -0.000000 -0.031966 15.40234 0.00000 0.66860 0.095749 -0.000000 0.031966 22.32209 5.02041 7.84422 -0.025118 -0.009627 -0.018434 15.36922 5.02041 1.45422 0.025118 -0.009627 0.018434 5.75428 3.07990 1.43297 0.025118 0.009627 0.018434 12.70715 3.07990 7.82296 -0.025118 0.009627 -0.018434 9.23072 0.00000 4.62796 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.42325 4.05016 4.61734 -0.000000 -0.000000 0.000000 14.03819 4.05016 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5.54132 1.75935 7.94150 0.034604 0.031617 -0.015008 12.92011 1.75935 1.31443 -0.034604 0.031617 0.015008 19.93027 3.77960 8.53787 0.021704 -0.018419 -0.026549 17.76104 3.77960 0.76057 -0.021704 -0.018419 0.026549 8.14610 4.32071 0.73931 -0.021704 0.018419 0.026549 10.31533 4.32071 8.51662 0.021704 0.018419 -0.026549 20.31864 4.34765 3.89038 -0.048274 -0.127908 -0.037180 17.37268 4.34765 5.40806 0.048274 -0.127908 0.037180 7.75774 3.75266 5.38681 0.048274 0.127908 0.037180 10.70370 3.75266 3.86912 -0.048274 0.127908 -0.037180 20.16436 5.20754 6.15398 -0.043976 -0.054313 -0.035165 17.52695 5.20754 3.14446 0.043976 -0.054313 0.035165 7.91201 2.89278 3.12320 0.043976 0.054313 0.035165 10.54942 2.89278 6.13273 -0.043976 0.054313 -0.035165 20.28897 6.74120 4.27319 -0.001380 0.064624 0.069989 17.40235 6.74120 5.02524 0.001380 0.064624 -0.069989 7.78741 1.35911 5.00399 0.001380 -0.064624 -0.069989 10.67403 1.35911 4.25194 -0.001380 -0.064624 0.069989 19.88555 1.37122 8.87430 -0.055395 -0.071779 0.009472 17.80576 1.37122 0.42413 0.055395 -0.071779 -0.009472 8.19082 6.72909 0.40288 0.055395 0.071779 -0.009472 10.27061 6.72909 8.85305 -0.055395 0.071779 0.009472 20.60940 2.89103 1.56268 0.037195 0.030886 -0.015849 17.08192 2.89103 7.73576 -0.037195 0.030886 0.015849 7.46698 5.20929 7.71451 -0.037195 -0.030886 0.015849 10.99446 5.20929 1.54142 0.037195 -0.030886 -0.015849 22.20960 5.47858 4.91799 0.056462 -0.010422 -0.015226 15.48171 5.47858 4.38045 -0.056462 -0.010422 0.015226 5.86677 2.62173 4.35919 -0.056462 0.010422 0.015226 12.59466 2.62173 4.89673 0.056462 0.010422 -0.015226 3.40147 2.63810 0.17065 -0.116595 0.000966 0.022749 15.05997 2.63810 9.08528 0.116595 0.000966 -0.022749 24.67491 5.46221 9.10653 0.116595 -0.000966 -0.022749 13.01641 5.46221 0.19191 -0.116595 -0.000966 0.022749 0.65709 0.00000 2.12918 0.013708 -0.000000 0.064342 17.80434 0.00000 7.12674 -0.013708 -0.000000 -0.064342 9.53092 0.00000 6.71771 -0.003800 -0.000000 -0.298187 8.93052 0.00000 2.53822 0.003800 -0.000000 0.298187 3.52708 2.80230 6.04863 -0.099466 -0.063995 -0.048646 14.93436 2.80230 3.20730 0.099466 -0.063995 0.048646 24.54930 5.29801 3.22856 0.099466 0.063995 0.048646 13.14202 5.29801 6.06988 -0.099466 0.063995 -0.048646 19.58214 5.79931 1.48390 0.169274 0.010450 -0.037976 18.10917 5.79931 7.81454 -0.169274 0.010450 0.037976 8.49423 2.30101 7.79329 -0.169274 -0.010450 0.037976 9.96720 2.30101 1.46264 0.169274 -0.010450 -0.037976 19.13209 2.25849 6.12484 -0.018654 -0.063144 0.013329 18.55923 2.25849 3.17359 0.018654 -0.063144 -0.013329 8.94429 5.84182 3.15234 0.018654 0.063144 -0.013329 9.51715 5.84182 6.10359 -0.018654 0.063144 0.013329 3.49043 3.02551 3.15492 0.012791 -0.004869 -0.047353 14.97101 3.02551 6.10101 -0.012791 -0.004869 0.047353 24.58595 5.07480 6.12227 -0.012791 0.004869 0.047353 13.10537 5.07480 3.17617 0.012791 0.004869 -0.047353 11.84852 0.00000 7.79044 0.019204 -0.000000 0.004806 6.61292 0.00000 1.46549 -0.019204 -0.000000 -0.004806 1.63656 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0.005101 10.95221 2.17391 1.38504 -0.098802 -0.004063 -0.005101 19.28272 6.39959 2.19999 0.068208 0.008258 0.047366 18.40860 6.39959 7.09845 -0.068208 0.008258 -0.047366 8.79366 1.70073 7.07720 -0.068208 -0.008258 -0.047366 9.66778 1.70073 2.17873 0.068208 -0.008258 0.047366 19.96740 1.74854 6.05175 0.034750 0.029864 -0.046567 17.72391 1.74854 3.24669 -0.034750 0.029864 0.046567 8.10897 6.35177 3.22543 -0.034750 -0.029864 0.046567 10.35246 6.35177 6.03050 0.034750 -0.029864 -0.046567 18.55741 1.71727 6.70914 0.042690 -0.082106 0.060874 19.13391 1.71727 2.58930 -0.042690 -0.082106 -0.060874 9.51897 6.38304 2.56805 -0.042690 0.082106 -0.060874 8.94247 6.38304 6.68788 0.042690 0.082106 0.060874 3.60835 2.05043 3.05861 -0.005622 -0.022800 0.012450 14.85309 2.05043 6.19732 0.005622 -0.022800 -0.012450 24.46803 6.04989 6.21858 0.005622 0.022800 -0.012450 13.22329 6.04989 3.07986 -0.005622 0.022800 0.012450 21.87515 3.22102 2.71697 0.023656 -0.040847 0.046189 15.81616 3.22102 6.58146 -0.023656 -0.040847 -0.046189 6.20122 4.87929 6.56021 -0.023656 0.040847 -0.046189 12.26021 4.87929 2.69572 0.023656 0.040847 0.046189 12.77512 0.00000 7.43984 0.093342 -0.000000 -0.074106 5.68631 0.00000 1.81609 -0.093342 -0.000000 0.074106 11.89393 0.00000 8.77053 -0.056831 -0.000000 0.087192 6.56750 0.00000 0.48539 0.056831 -0.000000 -0.087192 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3057074333 eV energy without entropy= -689.3057074333 energy(sigma->0) = -689.30570743 d Force = 0.2826255E-01[ 0.206E-01, 0.359E-01] d Energy = 0.2884707E-01-0.585E-03 d Force = 0.2823670E+01[ 0.278E+01, 0.287E+01] d Ewald = 0.4517985E+01-0.169E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028847 1 .order -0.028756 -0.036557 -0.020954 (g-gl).g = 0.165E+00 g.g = 0.166E+00 gl.gl = 0.161E+00 g(Force) = 0.164E+00 g(Stress)= 0.243E-02 ortho = 0.385E-03 gamma = 1.02509 trial = 0.21976 opt step = 0.49331 (harmonic = 0.51490) maximal distance =0.02070703 next E = -689.318926 (d E = -0.04207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.6505350E-02 (-0.7017809E+00) number of electron 560.0000005 magnetization augmentation part 35.0757392 magnetization free energy = -0.676427751397E+03 energy without entropy= -0.676427751397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.1162483E-01 (-0.1645018E-01) number of electron 560.0000005 magnetization augmentation part 35.0864726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0171 1.0171 free energy = -0.676439376231E+03 energy without entropy= -0.676439376231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1376705E-02 (-0.5376272E-03) number of electron 560.0000005 magnetization augmentation part 35.0922589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 1.0389 1.5993 free energy = -0.676437999527E+03 energy without entropy= -0.676437999527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1923738E-03 (-0.2637389E-03) number of electron 560.0000005 magnetization augmentation part 35.0927384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.0514 0.9972 0.9972 free energy = -0.676437807153E+03 energy without entropy= -0.676437807153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) : 0.9385789E-05 (-0.3640238E-04) number of electron 560.0000005 magnetization augmentation part 35.0911794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.3753 1.1043 1.1043 0.8469 free energy = -0.676437797767E+03 energy without entropy= -0.676437797767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1188775E-04 (-0.1202256E-04) number of electron 560.0000005 magnetization augmentation part 35.0910275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 2.4888 1.1799 1.1799 0.8382 0.8382 free energy = -0.676437809655E+03 energy without entropy= -0.676437809655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.2890600E-05 (-0.7394652E-06) number of electron 560.0000005 magnetization augmentation part 35.0910275 magnetization free energy = -0.676437806764E+03 energy without entropy= -0.676437806764E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8753 2 -34.8753 3 -34.6719 4 -34.6719 5 -34.4867 6 -34.4867 7 -34.4867 8 -34.4867 9 -38.6901 10 -39.0191 11 -38.4220 12 -38.4220 13 -38.3350 14 -38.3350 15 -38.3350 16 -38.3350 17 -94.6185 18 -94.6185 19 -94.6185 20 -94.6185 21 -94.4876 22 -94.4876 23 -94.4876 24 -94.4876 25 -93.6179 26 -93.6179 27 -93.3173 28 -93.3173 29 -93.0356 30 -93.0356 31 -93.0356 32 -93.0356 33 -74.0794 34 -74.0794 35 -74.0794 36 -74.0794 37 -74.1243 38 -74.1243 39 -74.1243 40 -74.1243 41 -74.2072 42 -74.2072 43 -74.2072 44 -74.2072 45 -74.2986 46 -74.2986 47 -74.2986 48 -74.2986 49 -74.2301 50 -74.2301 51 -74.2301 52 -74.2301 53 -74.2171 54 -74.2171 55 -74.2171 56 -74.2171 57 -74.2674 58 -74.2674 59 -74.2674 60 -74.2674 61 -73.8900 62 -73.8900 63 -73.8900 64 -73.8900 65 -75.6621 66 -75.6621 67 -75.2063 68 -75.2063 69 -74.8063 70 -74.8063 71 -74.8063 72 -74.8063 73 -74.3000 74 -74.3000 75 -74.3000 76 -74.3000 77 -74.6242 78 -74.6242 79 -74.6242 80 -74.6242 81 -74.6529 82 -74.6529 83 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4.49486 -0.034531 -0.088680 0.083227 7.34983 2.67560 4.47641 -0.034531 0.088680 0.083227 11.10218 2.67560 4.77374 0.034531 0.088680 -0.083227 16.52433 2.67261 9.11130 0.091274 0.061214 -0.130850 21.15055 2.67261 0.17575 -0.091274 0.061214 0.130850 11.53912 5.42772 0.15730 -0.091274 -0.061214 0.130850 6.91290 5.42772 9.09286 0.091274 -0.061214 -0.130850 3.78578 0.00000 2.54515 0.028765 0.000000 -0.060368 14.66623 0.00000 6.70501 -0.028765 0.000000 0.060368 2.06154 0.00000 5.59579 0.027231 0.000000 -0.014077 16.39047 0.00000 3.65437 -0.027231 -0.000000 0.014077 22.52666 6.34072 1.33129 -0.025893 -0.034272 0.016572 15.14823 6.34072 7.95575 0.025893 -0.034272 -0.016572 5.53679 1.75961 7.93731 0.025893 0.034272 -0.016572 12.91522 1.75961 1.31285 -0.025893 0.034272 0.016572 19.91981 3.78079 8.53100 -0.008539 -0.005381 -0.054390 17.75507 3.78079 0.75604 0.008539 -0.005381 0.054390 8.14363 4.31954 0.73760 0.008539 0.005381 0.054390 10.30838 4.31954 8.51256 -0.008539 0.005381 -0.054390 20.30870 4.34498 3.88548 -0.032298 0.003472 0.014122 17.36619 4.34498 5.40157 0.032298 0.003472 -0.014122 7.75475 3.75535 5.38312 0.032298 -0.003472 -0.014122 10.69726 3.75535 3.86704 -0.032298 -0.003472 0.014122 20.15492 5.21308 6.14389 -0.119858 -0.066374 0.086715 17.51996 5.21308 3.14316 0.119858 -0.066374 -0.086715 7.90853 2.88725 3.12471 0.119858 0.066374 -0.086715 10.54349 2.88725 6.12544 -0.119858 0.066374 0.086715 20.28081 6.74559 4.26412 0.001916 0.016681 0.054625 17.39407 6.74559 5.02293 -0.001916 0.016681 -0.054625 7.78263 1.35475 5.00449 -0.001916 -0.016681 -0.054625 10.66938 1.35475 4.24567 0.001916 -0.016681 0.054625 19.87442 1.36792 8.86761 -0.048232 0.034109 0.005929 17.80046 1.36792 0.41944 0.048232 0.034109 -0.005929 8.18903 6.73242 0.40099 0.048232 -0.034109 -0.005929 10.26298 6.73242 8.84917 -0.048232 -0.034109 0.005929 20.60316 2.88935 1.55696 -0.012559 0.052397 -0.079808 17.07173 2.88935 7.73009 0.012559 0.052397 0.079808 7.46029 5.21098 7.71164 0.012559 -0.052397 0.079808 10.99172 5.21098 1.53851 -0.012559 -0.052397 -0.079808 22.19894 5.47900 4.91207 0.057560 0.013222 -0.038120 15.47595 5.47900 4.37498 -0.057560 0.013222 0.038120 5.86451 2.62133 4.35654 -0.057560 -0.013222 0.038120 12.58750 2.62133 4.89362 0.057560 -0.013222 -0.038120 3.39468 2.63611 0.17116 0.076151 0.012981 -0.016655 15.05733 2.63611 9.07900 -0.076151 0.012981 0.016655 24.66877 5.46422 9.09745 -0.076151 -0.012981 0.016655 13.00612 5.46422 0.18960 0.076151 -0.012981 -0.016655 0.65802 0.00000 2.13525 -0.051539 0.000000 0.120060 17.79399 0.00000 7.11491 0.051539 0.000000 -0.120060 9.52377 0.00000 6.71051 0.050994 0.000000 -0.142968 8.92824 0.00000 2.53965 -0.050994 0.000000 0.142968 3.52057 2.80215 6.04577 0.026477 0.000875 0.053805 14.93144 2.80215 3.20438 -0.026477 0.000875 -0.053805 24.54288 5.29819 3.22283 -0.026477 -0.000875 -0.053805 13.13201 5.29819 6.06422 0.026477 -0.000875 0.053805 19.57328 5.80367 1.48153 0.108867 0.059410 0.058302 18.10161 5.80367 7.80552 -0.108867 0.059410 -0.058302 8.49017 2.29666 7.78707 -0.108867 -0.059410 -0.058302 9.96184 2.29666 1.46309 0.108867 -0.059410 0.058302 19.12150 2.25589 6.12439 -0.094630 -0.064297 0.049825 18.55339 2.25589 3.16265 0.094630 -0.064297 -0.049825 8.94195 5.84444 3.14421 0.094630 0.064297 -0.049825 9.51006 5.84444 6.10595 -0.094630 0.064297 0.049825 3.48672 3.02452 3.15419 0.081400 -0.019986 -0.012535 14.96529 3.02452 6.09597 -0.081400 -0.019986 0.012535 24.57672 5.07582 6.11441 -0.081400 0.019986 0.012535 13.09816 5.07582 3.17263 0.081400 0.019986 -0.012535 11.84621 0.00000 7.78925 0.040534 0.000000 0.032148 6.60581 0.00000 1.46091 -0.040534 -0.000000 -0.032148 1.63778 0.00000 2.28983 0.133240 -0.000000 -0.093096 16.81423 0.00000 6.96033 -0.133240 0.000000 0.093096 0.26968 0.00000 3.03391 0.050165 0.000000 -0.001384 18.18234 0.00000 6.21625 -0.050165 -0.000000 0.001384 10.45528 0.00000 7.10683 0.061860 0.000000 0.069877 7.99673 0.00000 2.14332 -0.061860 -0.000000 -0.069877 8.90244 0.00000 7.46107 0.095570 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3.24183 -0.063102 -0.007690 0.047503 8.10500 6.34851 3.22338 -0.063102 0.007690 0.047503 10.34701 6.34851 6.02677 0.063102 0.007690 -0.047503 18.55117 1.71237 6.71421 0.099394 -0.043768 0.007599 19.12371 1.71237 2.57284 -0.099394 -0.043768 -0.007599 9.51227 6.38797 2.55439 -0.099394 0.043768 -0.007599 8.93974 6.38797 6.69576 0.099394 0.043768 0.007599 3.60900 2.04910 3.06083 -0.029829 0.007768 0.000644 14.84301 2.04910 6.18933 0.029829 0.007768 -0.000644 24.45445 6.05124 6.20777 0.029829 -0.007768 -0.000644 13.22043 6.05124 3.07928 -0.029829 -0.007768 0.000644 21.86478 3.21939 2.71160 -0.006282 -0.054148 0.020385 15.81011 3.21939 6.57544 0.006282 -0.054148 -0.020385 6.19867 4.88095 6.55700 0.006282 0.054148 -0.020385 12.25334 4.88095 2.69316 -0.006282 0.054148 0.020385 12.77345 0.00000 7.43652 0.051541 0.000000 -0.057371 5.67856 0.00000 1.81364 -0.051541 -0.000000 0.057371 11.89403 0.00000 8.77048 -0.066973 0.000000 0.031378 6.55798 0.00000 0.47968 0.066973 0.000000 -0.031378 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3198326173 eV energy without entropy= -689.3198326173 energy(sigma->0) = -689.31983262 d Force = 0.1382580E-01[ 0.197E-02, 0.257E-01] d Energy = 0.1412518E-01-0.299E-03 d Force = 0.3387968E+01[ 0.332E+01, 0.346E+01] d Ewald = 0.5500496E+01-0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4495108E-02 (-0.1348430E+00) number of electron 560.0000007 magnetization augmentation part 35.0794407 magnetization free energy = -0.676442304763E+03 energy without entropy= -0.676442304763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1806527E-02 (-0.3314811E-02) number of electron 560.0000007 magnetization augmentation part 35.0936789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 1.0835 free energy = -0.676444111290E+03 energy without entropy= -0.676444111290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.4493648E-03 (-0.1205801E-03) number of electron 560.0000007 magnetization augmentation part 35.0973109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 1.1182 1.6565 free energy = -0.676443661925E+03 energy without entropy= -0.676443661925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.7237629E-04 (-0.4587162E-04) number of electron 560.0000007 magnetization augmentation part 35.0954120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 2.1531 1.0544 1.0544 free energy = -0.676443589549E+03 energy without entropy= -0.676443589549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3445326E-05 (-0.7847541E-05) number of electron 560.0000007 magnetization augmentation part 35.0954120 magnetization free energy = -0.676443592994E+03 energy without entropy= -0.676443592994E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8721 2 -34.8721 3 -34.6631 4 -34.6631 5 -34.4814 6 -34.4814 7 -34.4814 8 -34.4814 9 -38.6774 10 -39.0045 11 -38.4218 12 -38.4218 13 -38.3349 14 -38.3349 15 -38.3349 16 -38.3349 17 -94.6246 18 -94.6246 19 -94.6246 20 -94.6246 21 -94.4830 22 -94.4830 23 -94.4830 24 -94.4830 25 -93.6184 26 -93.6184 27 -93.3130 28 -93.3130 29 -93.0257 30 -93.0257 31 -93.0257 32 -93.0257 33 -74.0788 34 -74.0788 35 -74.0788 36 -74.0788 37 -74.1440 38 -74.1440 39 -74.1440 40 -74.1440 41 -74.1971 42 -74.1971 43 -74.1971 44 -74.1971 45 -74.3019 46 -74.3019 47 -74.3019 48 -74.3019 49 -74.2176 50 -74.2176 51 -74.2176 52 -74.2176 53 -74.2320 54 -74.2320 55 -74.2320 56 -74.2320 57 -74.2714 58 -74.2714 59 -74.2714 60 -74.2714 61 -73.8704 62 -73.8704 63 -73.8704 64 -73.8704 65 -75.6466 66 -75.6466 67 -75.1926 68 -75.1926 69 -74.8112 70 -74.8112 71 -74.8112 72 -74.8112 73 -74.3058 74 -74.3058 75 -74.3058 76 -74.3058 77 -74.6199 78 -74.6199 79 -74.6199 80 -74.6199 81 -74.6547 82 -74.6547 83 -74.6547 84 -74.6547 85 -74.9792 86 -74.9792 87 -38.7072 88 -38.7072 89 -39.4672 90 -39.4672 91 -37.8767 92 -37.8767 93 -39.2965 94 -39.2965 95 -37.8892 96 -37.8893 97 -37.8892 98 -37.8893 99 -38.4248 100 -38.4248 101 -38.4248 102 -38.4248 103 -37.6283 104 -37.6284 105 -37.6283 106 -37.6284 107 -38.1290 108 -38.1290 109 -38.1290 110 -38.1290 111 -38.2461 112 -38.2460 113 -38.2461 114 -38.2460 115 -38.3445 116 -38.3444 117 -38.3445 118 -38.3444 119 -38.2210 120 -38.2211 121 -38.2210 122 -38.2211 123 -37.8384 124 -37.8383 125 -37.8384 126 -37.8383 127 -38.3982 128 -38.3982 129 -38.5199 130 -38.5199 E-fermi : -0.0118 XC(G=0): -8.8459 alpha+bet : -8.2145 Fermi energy: -0.0118273019 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6106 2.00000 2 -27.6106 2.00000 3 -27.4161 2.00000 4 -27.4160 2.00000 5 -27.2325 2.00000 6 -27.2325 2.00000 7 -27.2242 2.00000 8 -27.2241 2.00000 9 -23.1879 2.00000 10 -23.1749 2.00000 11 -23.1157 2.00000 12 -23.1115 2.00000 13 -23.0087 2.00000 14 -23.0003 2.00000 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3335970599 eV energy without entropy= -689.3335970599 energy(sigma->0) = -689.33359706 d Force = 0.1234659E-01[ 0.845E-02, 0.162E-01] d Energy = 0.1376444E-01-0.142E-02 d Force = 0.1040766E+01[ 0.103E+01, 0.106E+01] d Ewald = 0.4508021E+01-0.347E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013764 1 .order -0.013777 -0.017847 -0.009707 (g-gl).g = 0.543E-01 g.g = 0.628E-01 gl.gl = 0.166E+00 g(Force) = 0.568E-01 g(Stress)= 0.595E-02 ortho = 0.686E-02 gamma = 0.32715 trial = 0.27447 opt step = 0.60177 (harmonic = 0.60177) maximal distance =0.00805123 next E = -689.339397 (d E = -0.01956) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.5662935E-02 (-0.1916073E+00) number of electron 560.0000009 magnetization augmentation part 35.0812342 magnetization free energy = -0.676437926614E+03 energy without entropy= -0.676437926614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2595764E-02 (-0.4723906E-02) number of electron 560.0000009 magnetization augmentation part 35.0982846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 1.0860 free energy = -0.676440522379E+03 energy without entropy= -0.676440522379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.6346444E-03 (-0.1698429E-03) number of electron 560.0000009 magnetization augmentation part 35.1025754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 1.1114 1.6729 free energy = -0.676439887734E+03 energy without entropy= -0.676439887734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1030188E-03 (-0.6444632E-04) number of electron 560.0000009 magnetization augmentation part 35.1002887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 2.1827 1.0554 1.0554 free energy = -0.676439784715E+03 energy without entropy= -0.676439784715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.3982161E-05 (-0.1142503E-04) number of electron 560.0000009 magnetization augmentation part 35.0994709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.3699 1.1439 1.1439 0.8871 free energy = -0.676439788698E+03 energy without entropy= -0.676439788698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.2152243E-05 (-0.1694643E-05) number of electron 560.0000009 magnetization augmentation part 35.0994709 magnetization free energy = -0.676439790850E+03 energy without entropy= -0.676439790850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8677 2 -34.8677 3 -34.6506 4 -34.6506 5 -34.4732 6 -34.4732 7 -34.4732 8 -34.4732 9 -38.6614 10 -38.9860 11 -38.4234 12 -38.4234 13 -38.3356 14 -38.3356 15 -38.3356 16 -38.3356 17 -94.6316 18 -94.6316 19 -94.6316 20 -94.6316 21 -94.4771 22 -94.4771 23 -94.4771 24 -94.4771 25 -93.6184 26 -93.6184 27 -93.3086 28 -93.3086 29 -93.0130 30 -93.0130 31 -93.0130 32 -93.0130 33 -74.0780 34 -74.0780 35 -74.0780 36 -74.0780 37 -74.1670 38 -74.1670 39 -74.1670 40 -74.1670 41 -74.1858 42 -74.1858 43 -74.1858 44 -74.1858 45 -74.3062 46 -74.3062 47 -74.3062 48 -74.3062 49 -74.2026 50 -74.2026 51 -74.2026 52 -74.2026 53 -74.2494 54 -74.2494 55 -74.2494 56 -74.2494 57 -74.2769 58 -74.2769 59 -74.2769 60 -74.2769 61 -73.8468 62 -73.8468 63 -73.8468 64 -73.8468 65 -75.6296 66 -75.6296 67 -75.1781 68 -75.1781 69 -74.8175 70 -74.8176 71 -74.8175 72 -74.8176 73 -74.3107 74 -74.3107 75 -74.3107 76 -74.3107 77 -74.6155 78 -74.6155 79 -74.6155 80 -74.6155 81 -74.6579 82 -74.6579 83 -74.6579 84 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3393078232 eV energy without entropy= -689.3393078232 energy(sigma->0) = -689.33930782 d Force = 0.4467517E-02[-0.114E-02, 0.101E-01] d Energy = 0.5710763E-02-0.124E-02 d Force = 0.1199818E+01[ 0.118E+01, 0.122E+01] d Ewald = 0.5335039E+01-0.414E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.4595457E-02 (-0.8572786E-01) number of electron 560.0000009 magnetization augmentation part 35.0891689 magnetization free energy = -0.676444384155E+03 energy without entropy= -0.676444384155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.8930588E-03 (-0.1887432E-02) number of electron 560.0000009 magnetization augmentation part 35.1005090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 1.0337 free energy = -0.676445277213E+03 energy without entropy= -0.676445277213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.2551228E-03 (-0.6736642E-04) number of electron 560.0000009 magnetization augmentation part 35.1036138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 1.0814 1.6971 free energy = -0.676445022091E+03 energy without entropy= -0.676445022091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5065015E-04 (-0.2293678E-04) number of electron 560.0000009 magnetization augmentation part 35.1018117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 2.1307 1.0100 1.0100 free energy = -0.676444971440E+03 energy without entropy= -0.676444971440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3488407E-05 (-0.3822086E-05) number of electron 560.0000009 magnetization augmentation part 35.1018117 magnetization free energy = -0.676444974929E+03 energy without entropy= -0.676444974929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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20.30505 4.33665 3.87674 -0.003612 -0.006757 -0.014422 17.36745 4.33665 5.39134 0.003612 -0.006757 0.014422 7.75551 3.75336 5.37745 0.003612 0.006757 0.014422 10.69311 3.75336 3.86285 -0.003612 0.006757 -0.014422 20.14782 5.20883 6.13255 -0.001113 -0.043460 -0.068203 17.52468 5.20883 3.13553 0.001113 -0.043460 0.068203 7.91274 2.88118 3.12164 0.001113 0.043460 0.068203 10.53588 2.88118 6.11866 -0.001113 0.043460 -0.068203 20.28071 6.74133 4.25353 0.034223 -0.072710 0.030225 17.39179 6.74133 5.01455 -0.034223 -0.072710 -0.030225 7.77984 1.34868 5.00066 -0.034223 0.072710 -0.030225 10.66877 1.34868 4.23964 0.034223 0.072710 0.030225 19.86771 1.36518 8.85716 -0.044429 0.074966 0.029199 17.80478 1.36518 0.41092 0.044429 0.074966 -0.029199 8.19284 6.72483 0.39703 0.044429 -0.074966 -0.029199 10.25577 6.72483 8.84327 -0.044429 -0.074966 0.029199 20.60375 2.88700 1.54497 -0.092917 0.097109 0.067975 17.06875 2.88700 7.72311 0.092917 0.097109 -0.067975 7.45681 5.20302 7.70922 0.092917 -0.097109 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0.045718 0.024121 0.029825 8.10178 6.33723 3.22174 0.045718 -0.024121 0.029825 10.34684 6.33723 6.01856 -0.045718 -0.024121 -0.029825 18.55572 1.70253 6.71617 0.056598 -0.117012 0.068310 19.11678 1.70253 2.55192 -0.056598 -0.117012 -0.068310 9.50484 6.38748 2.53803 -0.056598 0.117012 -0.068310 8.94378 6.38748 6.70228 0.056598 0.117012 0.068310 3.60920 2.04498 3.06202 -0.016783 -0.050973 -0.010941 14.83942 2.04498 6.17829 0.016783 -0.050973 0.010941 24.45136 6.04503 6.19218 0.016783 0.050973 0.010941 13.22114 6.04503 3.07590 -0.016783 0.050973 -0.010941 21.86317 3.21102 2.70315 0.031110 -0.049880 0.028793 15.80933 3.21102 6.56493 -0.031110 -0.049880 -0.028793 6.19739 4.87899 6.55104 -0.031110 0.049880 -0.028793 12.25123 4.87899 2.68926 0.031110 0.049880 0.028793 12.77744 0.00000 7.42800 -0.035490 0.000000 0.017467 5.67118 0.00000 1.81230 0.035490 0.000000 -0.017467 11.89431 0.00000 8.76875 -0.034399 0.000000 -0.011745 6.55430 0.00000 0.47155 0.034399 0.000000 0.011745 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3511629855 eV energy without entropy= -689.3511629855 energy(sigma->0) = -689.35116299 d Force = 0.1084484E-01[ 0.978E-02, 0.119E-01] d Energy = 0.1185516E-01-0.101E-02 d Force = 0.5966465E+00[ 0.599E+00, 0.595E+00] d Ewald = 0.3584819E+01-0.299E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011855 1 .order -0.011876 -0.013040 -0.010712 (g-gl).g = 0.769E-01 g.g = 0.735E-01 gl.gl = 0.628E-01 g(Force) = 0.710E-01 g(Stress)= 0.249E-02 ortho =-0.316E-03 gamma = 1.22439 trial = 0.17838 opt step = 0.71353 (harmonic = 0.99909) maximal distance =0.01605289 next E = -689.375826 (d E = -0.03652) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3621007E-02 (-0.7705004E+00) number of electron 560.0000007 magnetization augmentation part 35.0708813 magnetization free energy = -0.676441350433E+03 energy without entropy= -0.676441350433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.7863120E-02 (-0.1697850E-01) number of electron 560.0000007 magnetization augmentation part 35.1052860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 1.0312 free energy = -0.676449213553E+03 energy without entropy= -0.676449213553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.2285533E-02 (-0.5951898E-03) number of electron 560.0000007 magnetization augmentation part 35.1137671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 1.0803 1.7093 free energy = -0.676446928020E+03 energy without entropy= -0.676446928020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4814445E-03 (-0.2104351E-03) number of electron 560.0000007 magnetization augmentation part 35.1081290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 2.1356 1.0093 1.0093 free energy = -0.676446446575E+03 energy without entropy= -0.676446446575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.1000904E-04 (-0.3576016E-04) number of electron 560.0000007 magnetization augmentation part 35.1059409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.2500 1.0842 1.0842 0.9046 free energy = -0.676446456584E+03 energy without entropy= -0.676446456584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.7838542E-05 (-0.5962883E-05) number of electron 560.0000007 magnetization augmentation part 35.1059409 magnetization free energy = -0.676446464423E+03 energy without entropy= -0.676446464423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8624 2 -34.8624 3 -34.6523 4 -34.6523 5 -34.4665 6 -34.4665 7 -34.4665 8 -34.4665 9 -38.6361 10 -38.9914 11 -38.4164 12 -38.4164 13 -38.2937 14 -38.2937 15 -38.2937 16 -38.2937 17 -94.6387 18 -94.6387 19 -94.6387 20 -94.6387 21 -94.4631 22 -94.4631 23 -94.4631 24 -94.4631 25 -93.6268 26 -93.6268 27 -93.3118 28 -93.3118 29 -92.9915 30 -92.9915 31 -92.9915 32 -92.9915 33 -74.0289 34 -74.0289 35 -74.0289 36 -74.0289 37 -74.1471 38 -74.1471 39 -74.1471 40 -74.1471 41 -74.2007 42 -74.2007 43 -74.2007 44 -74.2007 45 -74.3034 46 -74.3033 47 -74.3034 48 -74.3033 49 -74.2148 50 -74.2148 51 -74.2148 52 -74.2148 53 -74.2141 54 -74.2141 55 -74.2141 56 -74.2141 57 -74.2999 58 -74.2999 59 -74.2999 60 -74.2999 61 -73.8560 62 -73.8560 63 -73.8560 64 -73.8560 65 -75.6059 66 -75.6059 67 -75.1574 68 -75.1574 69 -74.8350 70 -74.8350 71 -74.8350 72 -74.8350 73 -74.2918 74 -74.2918 75 -74.2918 76 -74.2918 77 -74.5903 78 -74.5903 79 -74.5903 80 -74.5903 81 -74.6522 82 -74.6522 83 -74.6522 84 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4.48141 0.064523 -0.084683 -0.034832 7.34738 2.66778 4.47173 0.064523 0.084683 -0.034832 11.10056 2.66778 4.76089 -0.064523 0.084683 0.034832 16.52513 2.66746 9.09353 0.024739 0.172208 0.059845 21.15019 2.66746 0.15843 -0.024739 0.172208 -0.059845 11.53649 5.41181 0.14876 -0.024739 -0.172208 -0.059845 6.91144 5.41181 9.08386 0.024739 -0.172208 0.059845 3.78362 0.00000 2.53231 0.018899 0.000000 -0.043616 14.66431 0.00000 6.70031 -0.018899 0.000000 0.043616 2.05388 0.00000 5.58325 0.046974 0.000000 -0.025791 16.39405 0.00000 3.64937 -0.046974 0.000000 0.025791 22.52868 6.32028 1.31629 0.002526 -0.023738 0.010306 15.14663 6.32028 7.93568 -0.002526 -0.023738 -0.010306 5.53294 1.75899 7.92600 -0.002526 0.023738 -0.010306 12.91499 1.75899 1.30661 0.002526 0.023738 0.010306 19.91340 3.77345 8.50562 0.026339 -0.056368 0.048939 17.76192 3.77345 0.74634 -0.026339 -0.056368 -0.048939 8.14823 4.30582 0.73667 -0.026339 0.056368 -0.048939 10.29970 4.30582 8.49595 0.026339 0.056368 0.048939 20.30424 4.32800 3.86823 0.067461 0.076383 0.077449 17.37108 4.32800 5.38373 -0.067461 0.076383 -0.077449 7.75739 3.75127 5.37406 -0.067461 -0.076383 -0.077449 10.69055 3.75127 3.85856 0.067461 -0.076383 0.077449 20.14409 5.20293 6.12182 0.077100 -0.030794 -0.065180 17.53123 5.20293 3.13014 -0.077100 -0.030794 0.065180 7.91754 2.87634 3.12047 -0.077100 0.030794 0.065180 10.53039 2.87634 6.11215 0.077100 0.030794 -0.065180 20.28386 6.73452 4.24508 0.037196 -0.082070 0.020813 17.39146 6.73452 5.00688 -0.037196 -0.082070 -0.020813 7.77777 1.34475 4.99721 -0.037196 0.082070 -0.020813 10.67017 1.34475 4.23541 0.037196 0.082070 0.020813 19.86377 1.36455 8.84953 -0.046548 -0.013191 0.011337 17.81154 1.36455 0.40243 0.046548 -0.013191 -0.011337 8.19785 6.71472 0.39276 0.046548 0.013191 -0.011337 10.25008 6.71472 8.83986 -0.046548 0.013191 0.011337 20.60491 2.88621 1.53604 -0.038568 0.074534 0.006908 17.07040 2.88621 7.71592 0.038568 0.074534 -0.006908 7.45671 5.19306 7.70625 0.038568 -0.074534 -0.006908 10.99122 5.19306 1.52637 -0.038568 -0.074534 0.006908 22.20096 5.46639 4.88823 -0.060505 -0.019859 -0.003590 15.47435 5.46639 4.36373 0.060505 -0.019859 0.003590 5.86066 2.61288 4.35406 0.060505 0.019859 0.003590 12.58727 2.61288 4.87856 -0.060505 0.019859 -0.003590 3.39043 2.62775 0.16899 0.060059 0.017011 -0.008230 15.05750 2.62775 9.06363 -0.060059 0.017011 0.008230 24.67119 5.45151 9.07330 -0.060059 -0.017011 0.008230 13.00412 5.45151 0.17866 0.060059 -0.017011 -0.008230 0.66146 0.00000 2.15290 0.044420 0.000000 0.001999 17.78647 0.00000 7.07972 -0.044420 0.000000 -0.001999 9.52391 0.00000 6.68969 0.257827 0.000000 0.099217 8.92402 0.00000 2.54293 -0.257827 0.000000 -0.099217 3.51183 2.79992 6.04274 -0.149101 0.094602 -0.133506 14.93611 2.79992 3.18988 0.149101 0.094602 0.133506 24.54980 5.27934 3.19955 0.149101 -0.094602 0.133506 13.12552 5.27934 6.05241 -0.149101 -0.094602 -0.133506 19.57950 5.79839 1.47354 -0.025068 -0.111327 -0.086924 18.09581 5.79839 7.77842 0.025068 -0.111327 0.086924 8.48212 2.28088 7.76875 0.025068 0.111327 0.086924 9.96581 2.28088 1.46387 -0.025068 0.111327 -0.086924 19.11348 2.24014 6.11743 0.022569 -0.020038 -0.036018 18.56184 2.24014 3.13453 -0.022569 -0.020038 0.036018 8.94815 5.83913 3.12486 -0.022569 0.020038 0.036018 9.49979 5.83913 6.10776 0.022569 0.020038 -0.036018 3.48854 3.01543 3.14987 0.032777 -0.014142 -0.014103 14.95939 3.01543 6.08274 -0.032777 -0.014142 0.014103 24.57308 5.06384 6.09242 -0.032777 0.014142 0.014103 13.10224 5.06384 3.15955 0.032777 0.014142 -0.014103 11.85478 0.00000 7.78471 0.001190 0.000000 -0.008639 6.59315 0.00000 1.44791 -0.001190 0.000000 0.008639 1.64871 0.00000 2.27913 -0.029888 0.000000 -0.021674 16.79922 0.00000 6.95349 0.029888 0.000000 0.021674 0.28570 0.00000 3.05741 0.142955 0.000000 0.002416 18.16224 0.00000 6.17521 -0.142955 0.000000 -0.002416 10.45371 0.00000 7.10025 -0.006921 0.000000 -0.083596 7.99423 0.00000 2.13237 0.006921 0.000000 0.083596 8.91102 0.00000 7.44790 0.044155 0.000000 -0.028826 9.53692 0.00000 1.78472 -0.044155 0.000000 0.028826 4.17506 2.47000 6.71598 0.091035 -0.059393 0.102158 14.27288 2.47000 2.51664 -0.091035 -0.059393 -0.102158 23.88657 5.60927 2.52631 -0.091035 0.059393 -0.102158 13.78875 5.60927 6.72566 0.091035 0.059393 0.102158 2.99456 2.00712 5.76723 -0.032524 0.014668 -0.013727 15.45337 2.00712 3.46539 0.032524 0.014668 0.013727 25.06707 6.07215 3.47506 0.032524 -0.014668 0.013727 12.60825 6.07215 5.77690 -0.032524 -0.014668 -0.013727 20.55945 5.91012 1.38628 0.135883 0.025159 -0.048629 17.11586 5.91012 7.86568 -0.135883 0.025159 0.048629 7.50217 2.16915 7.85601 -0.135883 -0.025159 0.048629 10.94576 2.16915 1.37661 0.135883 -0.025159 -0.048629 19.30584 6.38686 2.20643 0.023088 0.071759 0.108629 18.36947 6.38686 7.04553 -0.023088 0.071759 -0.108629 8.75578 1.69241 7.03586 -0.023088 -0.071759 -0.108629 9.69215 1.69241 2.19676 0.023088 -0.071759 0.108629 19.96051 1.75364 6.02133 -0.031724 -0.001317 -0.028739 17.71480 1.75364 3.23064 0.031724 -0.001317 0.028739 8.10111 6.32563 3.22096 0.031724 0.001317 0.028739 10.34682 6.32563 6.01166 -0.031724 0.001317 -0.028739 18.56235 1.69171 6.71908 0.097856 -0.079297 0.029169 19.11296 1.69171 2.53288 -0.097856 -0.079297 -0.029169 9.49927 6.38755 2.52321 -0.097856 0.079297 -0.029169 8.94866 6.38755 6.70941 0.097856 0.079297 0.029169 3.60930 2.03994 3.06295 -0.007816 -0.026231 -0.008832 14.83863 2.03994 6.16966 0.007816 -0.026231 0.008832 24.45232 6.03933 6.17934 0.007816 0.026231 0.008832 13.22299 6.03933 3.07263 -0.007816 0.026231 -0.008832 21.86557 3.20223 2.69615 0.001630 -0.021671 0.007540 15.80974 3.20223 6.55582 -0.001630 -0.021671 -0.007540 6.19605 4.87703 6.54614 -0.001630 0.021671 -0.007540 12.25188 4.87703 2.68647 0.001630 0.021671 0.007540 12.78137 0.00000 7.42147 -0.047735 0.000000 0.069819 5.66656 0.00000 1.81115 0.047735 0.000000 -0.069819 11.89478 0.00000 8.76793 0.004159 0.000000 -0.053340 6.55315 0.00000 0.46469 -0.004159 0.000000 0.053340 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3726842850 eV energy without entropy= -689.3726842850 energy(sigma->0) = -689.37268428 d Force = 0.1983069E-01[ 0.103E-01, 0.293E-01] d Energy = 0.2152130E-01-0.169E-02 d Force = 0.1806223E+01[ 0.182E+01, 0.179E+01] d Ewald = 0.1078717E+02-0.898E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.7994511E-01 (-0.3076548E+01) number of electron 560.0000001 magnetization augmentation part 35.0453343 magnetization free energy = -0.676366511478E+03 energy without entropy= -0.676366511478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3049326E-01 (-0.6801956E-01) number of electron 560.0000001 magnetization augmentation part 35.1153626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 1.0259 free energy = -0.676397004739E+03 energy without entropy= -0.676397004739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.9097488E-02 (-0.2342979E-02) number of electron 560.0000002 magnetization augmentation part 35.1301117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 1.0810 1.7115 free energy = -0.676387907251E+03 energy without entropy= -0.676387907251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1999778E-02 (-0.8423920E-03) number of electron 560.0000002 magnetization augmentation part 35.1181135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.1300 1.0067 1.0067 free energy = -0.676385907472E+03 energy without entropy= -0.676385907472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.2220613E-04 (-0.1469724E-03) number of electron 560.0000002 magnetization augmentation part 35.1136886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.2360 0.9204 1.0752 1.0752 free energy = -0.676385929679E+03 energy without entropy= -0.676385929679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) :-0.1515831E-04 (-0.2246435E-04) number of electron 560.0000002 magnetization augmentation part 35.1136260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 2.3731 1.3213 1.3213 1.0203 1.0203 free energy = -0.676385944837E+03 energy without entropy= -0.676385944837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3319081E-05 (-0.4576330E-05) number of electron 560.0000002 magnetization augmentation part 35.1136260 magnetization free energy = -0.676385948156E+03 energy without entropy= -0.676385948156E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8548 2 -34.8548 3 -34.6579 4 -34.6579 5 -34.4570 6 -34.4570 7 -34.4570 8 -34.4570 9 -38.5963 10 -39.0009 11 -38.4071 12 -38.4071 13 -38.2278 14 -38.2278 15 -38.2278 16 -38.2278 17 -94.6477 18 -94.6477 19 -94.6477 20 -94.6477 21 -94.4417 22 -94.4417 23 -94.4417 24 -94.4417 25 -93.6405 26 -93.6405 27 -93.3175 28 -93.3175 29 -92.9593 30 -92.9593 31 -92.9593 32 -92.9593 33 -73.9550 34 -73.9550 35 -73.9550 36 -73.9550 37 -74.1175 38 -74.1175 39 -74.1175 40 -74.1175 41 -74.2192 42 -74.2192 43 -74.2192 44 -74.2192 45 -74.2995 46 -74.2995 47 -74.2995 48 -74.2995 49 -74.2345 50 -74.2345 51 -74.2345 52 -74.2345 53 -74.1588 54 -74.1588 55 -74.1588 56 -74.1588 57 -74.3314 58 -74.3314 59 -74.3314 60 -74.3314 61 -73.8704 62 -73.8704 63 -73.8704 64 -73.8704 65 -75.5663 66 -75.5663 67 -75.1227 68 -75.1227 69 -74.8603 70 -74.8603 71 -74.8603 72 -74.8603 73 -74.2612 74 -74.2612 75 -74.2612 76 -74.2612 77 -74.5513 78 -74.5513 79 -74.5513 80 -74.5513 81 -74.6441 82 -74.6441 83 -74.6441 84 -74.6441 85 -74.8786 86 -74.8786 87 -38.6383 88 -38.6383 89 -39.2932 90 -39.2932 91 -37.8037 92 -37.8037 93 -39.2991 94 -39.2991 95 -38.0658 96 -38.0658 97 -38.0658 98 -38.0658 99 -38.4309 100 -38.4309 101 -38.4309 102 -38.4309 103 -37.5985 104 -37.5987 105 -37.5985 106 -37.5987 107 -38.1831 108 -38.1831 109 -38.1831 110 -38.1831 111 -38.2179 112 -38.2178 113 -38.2179 114 -38.2178 115 -38.2202 116 -38.2202 117 -38.2202 118 -38.2202 119 -38.2004 120 -38.2004 121 -38.2004 122 -38.2004 123 -37.8291 124 -37.8290 125 -37.8291 126 -37.8290 127 -38.2992 128 -38.2992 129 -38.4006 130 -38.4006 E-fermi : 0.1380 XC(G=0): -8.8655 alpha+bet : -8.2492 Fermi energy: 0.1380349540 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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11.89571 0.00000 8.76628 0.080271 0.000000 -0.138023 6.55085 0.00000 0.45096 -0.080271 0.000000 0.138023 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3522814934 eV energy without entropy= -689.3522814934 energy(sigma->0) = -689.35228149 d Force =-0.1775444E-01[-0.561E-01, 0.206E-01] d Energy =-0.2040279E-01 0.265E-02 d Force = 0.3696874E+01[ 0.377E+01, 0.363E+01] d Ewald = 0.2172798E+02-0.180E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4175225E-01 (-0.1674654E+01) number of electron 560.0000006 magnetization augmentation part 35.1628206 magnetization free energy = -0.676427697085E+03 energy without entropy= -0.676427697085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1737401E-01 (-0.3647489E-01) number of electron 560.0000006 magnetization augmentation part 35.1129451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 1.0470 free energy = -0.676445071091E+03 energy without entropy= -0.676445071091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.5182948E-02 (-0.1396763E-02) number of electron 560.0000006 magnetization augmentation part 35.0960587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 1.0773 1.6543 free energy = -0.676439888143E+03 energy without entropy= -0.676439888143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1012877E-02 (-0.4213146E-03) number of electron 560.0000006 magnetization augmentation part 35.1034713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 2.1172 1.0168 1.0168 free energy = -0.676438875265E+03 energy without entropy= -0.676438875265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) : 0.2665920E-04 (-0.7299155E-04) number of electron 560.0000006 magnetization augmentation part 35.1067012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.2396 1.0865 1.0865 0.8875 free energy = -0.676438848606E+03 energy without entropy= -0.676438848606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.7157985E-05 (-0.1126704E-04) number of electron 560.0000006 magnetization augmentation part 35.1069348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 2.3442 0.9834 0.9834 1.3356 1.3356 free energy = -0.676438841448E+03 energy without entropy= -0.676438841448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1162054E-04 (-0.2110850E-05) number of electron 560.0000006 magnetization augmentation part 35.1072902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 2.4330 1.8727 1.2466 0.9336 0.9790 0.9790 free energy = -0.676438829828E+03 energy without entropy= -0.676438829828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.3510024E-05 (-0.6422418E-06) number of electron 560.0000006 magnetization augmentation part 35.1072902 magnetization free energy = -0.676438826318E+03 energy without entropy= -0.676438826318E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3755288924 eV energy without entropy= -689.3755288924 energy(sigma->0) = -689.37552889 d Force = 0.2058499E-01[-0.309E-03, 0.415E-01] d Energy = 0.2324740E-01-0.266E-02 d Force =-0.2791205E+01[-0.275E+01,-0.283E+01] d Ewald =-0.1608910E+02 0.133E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.6855655E-02 (-0.1363129E+00) number of electron 560.0000001 magnetization augmentation part 35.0991518 magnetization free energy = -0.676445685482E+03 energy without entropy= -0.676445685482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.2160219E-02 (-0.3221047E-02) number of electron 560.0000001 magnetization augmentation part 35.1048272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1109 1.1109 free energy = -0.676447845701E+03 energy without entropy= -0.676447845701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.4000940E-03 (-0.1154604E-03) number of electron 560.0000001 magnetization augmentation part 35.1082477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 1.0864 1.7653 free energy = -0.676447445607E+03 energy without entropy= -0.676447445607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.7923486E-04 (-0.3876778E-04) number of electron 560.0000001 magnetization augmentation part 35.1071842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 2.2666 1.0150 1.0150 free energy = -0.676447366372E+03 energy without entropy= -0.676447366372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.2736524E-05 (-0.5811201E-05) number of electron 560.0000001 magnetization augmentation part 35.1071842 magnetization free energy = -0.676447369109E+03 energy without entropy= -0.676447369109E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.83487 -12.97797 -14.00017 -0.00000 0.00000 0.12923 ------------------------------------------------------------------------------------- Total 2.05362 0.78594 1.41415 0.00000 0.00000 0.69004 in kB 2.30054 0.88044 1.58418 0.00000 0.00000 0.77301 external pressure = 1.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1430.22 direct lattice vectors reciprocal lattice vectors 19.233274340 0.000000000 0.012272143 0.051990408 -0.061961136 0.004418294 9.616637170 8.069574510 0.006136071 0.000000000 0.123922271 0.000000000 -0.783078746 0.000000000 9.214548170 -0.000069242 0.000000000 0.108518156 length of vectors 19.233278255 12.553795477 9.247762448 0.081004359 0.123922271 0.108518178 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.036285 -0.000000 0.078287 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3892851835 eV energy without entropy= -689.3892851835 energy(sigma->0) = -689.38928518 d Force = 0.1358364E-01[ 0.113E-01, 0.159E-01] d Energy = 0.1375629E-01-0.173E-03 d Force =-0.1267138E+01[-0.127E+01,-0.127E+01] d Ewald = 0.8247487E+00-0.209E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013756 1 .order -0.013763 -0.016288 -0.011239 (g-gl).g = 0.104E+00 g.g = 0.111E+00 gl.gl = 0.735E-01 g(Force) = 0.108E+00 g(Stress)= 0.330E-02 ortho =-0.614E-04 gamma = 1.41583 trial = 0.14650 opt step = 0.47257 (harmonic = 0.47257) maximal distance =0.01502181 next E = -689.401800 (d E = -0.02627) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.7458972E-02 (-0.6748564E+00) number of electron 559.9999994 magnetization augmentation part 35.0883497 magnetization free energy = -0.676439907401E+03 energy without entropy= -0.676439907401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1074334E-01 (-0.1599788E-01) number of electron 559.9999994 magnetization augmentation part 35.1010455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 1.1126 free energy = -0.676450650737E+03 energy without entropy= -0.676450650737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.1963447E-02 (-0.5655158E-03) number of electron 559.9999994 magnetization augmentation part 35.1080160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 1.0818 1.7823 free energy = -0.676448687290E+03 energy without entropy= -0.676448687290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3870887E-03 (-0.1944766E-03) number of electron 559.9999994 magnetization augmentation part 35.1054986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.2741 1.0179 1.0179 free energy = -0.676448300201E+03 energy without entropy= -0.676448300201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.9418778E-05 (-0.2889920E-04) number of electron 559.9999994 magnetization augmentation part 35.1047402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.3867 1.1539 1.1539 0.8805 free energy = -0.676448309620E+03 energy without entropy= -0.676448309620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.3971647E-05 (-0.6717929E-05) number of electron 559.9999994 magnetization augmentation part 35.1047402 magnetization free energy = -0.676448313591E+03 energy without entropy= -0.676448313591E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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----------------------------------------------------------------------------------- 13.10879 0.00000 3.91010 0.003128 -0.000000 -0.004181 5.34724 0.00000 5.31277 -0.003128 -0.000000 0.004181 3.01902 0.00000 8.55635 -0.034891 -0.000000 -0.016492 15.43701 0.00000 0.66651 0.034891 -0.000000 0.016492 22.31084 5.00278 7.80869 0.013677 0.010138 -0.021539 15.38750 5.00278 1.42053 -0.013677 0.010138 0.021539 5.76635 3.05773 1.41735 -0.013677 -0.010138 0.021539 12.68968 3.05773 7.80552 0.013677 -0.010138 -0.021539 9.22802 0.00000 4.61143 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.41744 4.03026 4.60984 0.000000 -0.000000 0.000000 14.03859 4.03026 4.61302 0.000000 -0.000000 0.000000 19.02259 4.03113 2.29996 0.041111 -0.073193 -0.064312 18.67575 4.03113 6.92926 -0.041111 -0.073193 0.064312 9.05460 4.02938 6.92608 -0.041111 0.073193 0.064312 9.40143 4.02938 2.29678 0.041111 0.073193 -0.064312 20.72539 5.39698 4.75902 0.102335 0.046708 -0.050596 16.97295 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-0.046242 20.31480 4.31554 3.85891 0.053435 -0.026284 0.016870 17.38354 4.31554 5.37031 -0.053435 -0.026284 -0.016870 7.76239 3.74497 5.36713 -0.053435 0.026284 -0.016870 10.69364 3.74497 3.85573 0.053435 0.026284 0.016870 20.14995 5.19209 6.10471 0.097527 -0.052269 0.077368 17.54839 5.19209 3.12451 -0.097527 -0.052269 -0.077368 7.92723 2.86842 3.12133 -0.097527 0.052269 -0.077368 10.52880 2.86842 6.10154 0.097527 0.052269 0.077368 20.29997 6.72070 4.23344 -0.023666 -0.039923 -0.023520 17.39837 6.72070 4.99578 0.023666 -0.039923 0.023520 7.77722 1.33981 4.99260 0.023666 0.039923 0.023520 10.67881 1.33981 4.23026 -0.023666 0.039923 -0.023520 19.86562 1.36208 8.83997 0.027851 0.061101 0.036320 17.83272 1.36208 0.38925 -0.027851 0.061101 -0.036320 8.21157 6.69843 0.38608 -0.027851 -0.061101 -0.036320 10.24447 6.69843 8.83679 0.027851 -0.061101 0.036320 20.61628 2.88629 1.52206 0.035757 0.077284 -0.077620 17.08207 2.88629 7.70716 -0.035757 0.077284 0.077620 7.46091 5.17422 7.70398 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0.45502 -0.063874 -0.000000 0.083552 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4018706541 eV energy without entropy= -689.4018706541 energy(sigma->0) = -689.40187065 d Force = 0.1378743E-01[ 0.249E-02, 0.251E-01] d Energy = 0.1258547E-01 0.120E-02 d Force =-0.2819973E+01[-0.282E+01,-0.282E+01] d Ewald = 0.1841371E+01-0.466E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1200408E-01 (-0.1118489E+00) number of electron 559.9999995 magnetization augmentation part 35.1122952 magnetization free energy = -0.676460313700E+03 energy without entropy= -0.676460313700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1927249E-02 (-0.2671431E-02) number of electron 559.9999995 magnetization augmentation part 35.1045140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 1.0478 free energy = -0.676462240949E+03 energy without entropy= -0.676462240949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.2431585E-03 (-0.5550815E-04) number of electron 559.9999995 magnetization augmentation part 35.1041931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 1.0525 1.9928 free energy = -0.676461997790E+03 energy without entropy= -0.676461997790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.4290244E-04 (-0.3813203E-04) number of electron 559.9999995 magnetization augmentation part 35.1055682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 2.2728 1.0257 1.0257 free energy = -0.676461954888E+03 energy without entropy= -0.676461954888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2843008E-06 (-0.5996789E-05) number of electron 559.9999995 magnetization augmentation part 35.1055682 magnetization free energy = -0.676461955172E+03 energy without entropy= -0.676461955172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.058106 -0.000000 0.063362 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4138759139 eV energy without entropy= -689.4138759139 energy(sigma->0) = -689.41387591 d Force = 0.1198626E-01[ 0.107E-01, 0.133E-01] d Energy = 0.1200526E-01-0.190E-04 d Force =-0.3814946E+01[-0.381E+01,-0.382E+01] d Ewald =-0.5026173E+01 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012005 1 .order -0.012000 -0.013300 -0.010701 (g-gl).g = 0.611E-01 g.g = 0.625E-01 gl.gl = 0.111E+00 g(Force) = 0.586E-01 g(Stress)= 0.394E-02 ortho = 0.524E-03 gamma = 0.54925 trial = 0.21171 opt step = 0.84685 (harmonic = 1.08346) maximal distance =0.02444300 next E = -689.435903 (d E = -0.03403) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1079801E-01 (-0.1005110E+01) number of electron 560.0000005 magnetization augmentation part 35.1292631 magnetization free energy = -0.676472752900E+03 energy without entropy= -0.676472752900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1708389E-01 (-0.2374068E-01) number of electron 560.0000005 magnetization augmentation part 35.1068099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.0572 free energy = -0.676489836786E+03 energy without entropy= -0.676489836786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.2250303E-02 (-0.5022839E-03) number of electron 560.0000005 magnetization augmentation part 35.1051507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 1.0533 2.0002 free energy = -0.676487586483E+03 energy without entropy= -0.676487586483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3889170E-03 (-0.3405983E-03) number of electron 560.0000005 magnetization augmentation part 35.1089524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 2.2688 1.0342 1.0342 free energy = -0.676487197566E+03 energy without entropy= -0.676487197566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1385587E-04 (-0.5457673E-04) number of electron 560.0000005 magnetization augmentation part 35.1087064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 2.3793 0.8877 1.1571 1.1571 free energy = -0.676487211422E+03 energy without entropy= -0.676487211422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.8501556E-05 (-0.9325019E-05) number of electron 560.0000005 magnetization augmentation part 35.1087064 magnetization free energy = -0.676487202920E+03 energy without entropy= -0.676487202920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8770 2 -34.8770 3 -34.6645 4 -34.6645 5 -34.4643 6 -34.4643 7 -34.4643 8 -34.4643 9 -38.6303 10 -38.9869 11 -38.4317 12 -38.4317 13 -38.2713 14 -38.2713 15 -38.2713 16 -38.2713 17 -94.6368 18 -94.6368 19 -94.6368 20 -94.6368 21 -94.4538 22 -94.4538 23 -94.4538 24 -94.4538 25 -93.6413 26 -93.6413 27 -93.3229 28 -93.3229 29 -93.0023 30 -93.0023 31 -93.0023 32 -93.0023 33 -73.9996 34 -73.9996 35 -73.9996 36 -73.9996 37 -74.1646 38 -74.1646 39 -74.1646 40 -74.1646 41 -74.1868 42 -74.1868 43 -74.1868 44 -74.1868 45 -74.3025 46 -74.3025 47 -74.3025 48 -74.3025 49 -74.1921 50 -74.1921 51 -74.1921 52 -74.1921 53 -74.2135 54 -74.2135 55 -74.2135 56 -74.2135 57 -74.3264 58 -74.3264 59 -74.3264 60 -74.3264 61 -73.8537 62 -73.8537 63 -73.8537 64 -73.8537 65 -75.5660 66 -75.5660 67 -75.1228 68 -75.1228 69 -74.8433 70 -74.8433 71 -74.8433 72 -74.8433 73 -74.2742 74 -74.2742 75 -74.2742 76 -74.2742 77 -74.5776 78 -74.5776 79 -74.5776 80 -74.5776 81 -74.6598 82 -74.6598 83 -74.6598 84 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-0.040744 -0.000000 0.002034 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4343064705 eV energy without entropy= -689.4343064705 energy(sigma->0) = -689.43430647 d Force = 0.2033737E-01[ 0.862E-02, 0.321E-01] d Energy = 0.2043056E-01-0.932E-04 d Force =-0.1140659E+02[-0.114E+02,-0.114E+02] d Ewald =-0.1501995E+02 0.361E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1719721E-01 (-0.7805857E-01) number of electron 560.0000007 magnetization augmentation part 35.1200632 magnetization free energy = -0.676504408631E+03 energy without entropy= -0.676504408631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.9610703E-03 (-0.1944630E-02) number of electron 560.0000007 magnetization augmentation part 35.1076557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 1.0504 free energy = -0.676505369701E+03 energy without entropy= -0.676505369701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1464749E-03 (-0.5054968E-04) number of electron 560.0000007 magnetization augmentation part 35.1059732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 1.0993 1.6627 free energy = -0.676505223227E+03 energy without entropy= -0.676505223227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2801962E-04 (-0.2355563E-04) number of electron 560.0000007 magnetization augmentation part 35.1082885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 2.0407 1.0374 1.0374 free energy = -0.676505195207E+03 energy without entropy= -0.676505195207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) : 0.3407586E-05 (-0.2805676E-05) number of electron 560.0000007 magnetization augmentation part 35.1082885 magnetization free energy = -0.676505191799E+03 energy without entropy= -0.676505191799E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.86211 -13.02785 -13.97854 -0.00000 0.00000 0.15835 ------------------------------------------------------------------------------------- Total 1.08704 1.87999 1.09830 0.00000 0.00000 0.00510 in kB 1.21680 2.10442 1.22941 0.00000 0.00000 0.00571 external pressure = 1.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1431.32 direct lattice vectors reciprocal lattice vectors 19.265288798 0.000000000 0.003229047 0.051906083 -0.062093779 0.004437217 9.632644399 8.052336411 0.001614523 0.000000000 0.124187559 0.000000000 -0.788722229 0.000000000 9.226386149 -0.000018166 0.000000000 0.108383245 length of vectors 19.265289069 12.554997507 9.260036939 0.081052870 0.124187559 0.108383247 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.028181 -0.000000 0.000081 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4486490635 eV energy without entropy= -689.4486490635 energy(sigma->0) = -689.44864906 d Force = 0.1396411E-01[ 0.130E-01, 0.149E-01] d Energy = 0.1434259E-01-0.378E-03 d Force =-0.2494357E+01[-0.249E+01,-0.250E+01] d Ewald =-0.4939331E+01 0.244E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014343 1 .order -0.014303 -0.015284 -0.013321 (g-gl).g = 0.974E-01 g.g = 0.111E+00 gl.gl = 0.625E-01 g(Force) = 0.108E+00 g(Stress)= 0.274E-02 ortho = 0.138E-01 gamma = 1.55818 trial = 0.11536 opt step = 0.46142 (harmonic = 0.89832) maximal distance =0.02398832 next E = -689.479240 (d E = -0.04493) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3491129E-01 (-0.7003960E+00) number of electron 560.0000015 magnetization augmentation part 35.1426078 magnetization free energy = -0.676540106500E+03 energy without entropy= -0.676540106500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.8475058E-02 (-0.1728125E-01) number of electron 560.0000015 magnetization augmentation part 35.1052223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 1.0576 free energy = -0.676548581559E+03 energy without entropy= -0.676548581559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1391671E-02 (-0.4551934E-03) number of electron 560.0000015 magnetization augmentation part 35.0995910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 1.1040 1.6545 free energy = -0.676547189888E+03 energy without entropy= -0.676547189888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) : 0.2374756E-03 (-0.2103130E-03) number of electron 560.0000015 magnetization augmentation part 35.1064751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 2.0522 1.0455 1.0455 free energy = -0.676546952412E+03 energy without entropy= -0.676546952412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.2154411E-05 (-0.2628585E-04) number of electron 560.0000015 magnetization augmentation part 35.1065359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 2.3162 0.9095 1.1640 1.1640 free energy = -0.676546950258E+03 energy without entropy= -0.676546950258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1672233E-05 (-0.6693361E-05) number of electron 560.0000015 magnetization augmentation part 35.1065359 magnetization free energy = -0.676546948586E+03 energy without entropy= -0.676546948586E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4795623132 eV energy without entropy= -689.4795623132 energy(sigma->0) = -689.47956231 d Force = 0.3007283E-01[ 0.212E-01, 0.390E-01] d Energy = 0.3091325E-01-0.840E-03 d Force =-0.7410231E+01[-0.735E+01,-0.747E+01] d Ewald =-0.1472883E+02 0.732E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.5324401E-03 (-0.2796031E+01) number of electron 560.0000037 magnetization augmentation part 35.1764929 magnetization free energy = -0.676547482698E+03 energy without entropy= -0.676547482698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3382569E-01 (-0.6823923E-01) number of electron 560.0000037 magnetization augmentation part 35.1016727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 1.0671 free energy = -0.676581308388E+03 energy without entropy= -0.676581308388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.5666754E-02 (-0.1874613E-02) number of electron 560.0000037 magnetization augmentation part 35.0886145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 1.1118 1.6403 free energy = -0.676575641634E+03 energy without entropy= -0.676575641634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) : 0.9152662E-03 (-0.8007065E-03) number of electron 560.0000037 magnetization augmentation part 35.1017601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.0618 1.0533 1.0533 free energy = -0.676574726368E+03 energy without entropy= -0.676574726368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) :-0.2281566E-04 (-0.1020525E-03) number of electron 560.0000037 magnetization augmentation part 35.1027423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.3133 1.1686 1.1686 0.9045 free energy = -0.676574749184E+03 energy without entropy= -0.676574749184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.6775823E-05 (-0.2394797E-04) number of electron 560.0000037 magnetization augmentation part 35.1025841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 2.3304 1.0155 1.0155 1.2168 1.2168 free energy = -0.676574755959E+03 energy without entropy= -0.676574755959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) : 0.1129146E-04 (-0.3444097E-05) number of electron 560.0000037 magnetization augmentation part 35.1032405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.4537 1.6449 1.3656 0.9536 1.0389 1.0389 free energy = -0.676574744668E+03 energy without entropy= -0.676574744668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.3820438E-05 (-0.8695102E-06) number of electron 560.0000037 magnetization augmentation part 35.1032405 magnetization free energy = -0.676574740848E+03 energy without entropy= -0.676574740848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8985 2 -34.8985 3 -34.7061 4 -34.7061 5 -34.4900 6 -34.4900 7 -34.4900 8 -34.4900 9 -38.6527 10 -39.1052 11 -38.4655 12 -38.4655 13 -38.3490 14 -38.3490 15 -38.3490 16 -38.3490 17 -94.6720 18 -94.6720 19 -94.6720 20 -94.6720 21 -94.4831 22 -94.4831 23 -94.4831 24 -94.4831 25 -93.6596 26 -93.6596 27 -93.3677 28 -93.3677 29 -92.9737 30 -92.9737 31 -92.9737 32 -92.9737 33 -74.0952 34 -74.0952 35 -74.0952 36 -74.0952 37 -74.1669 38 -74.1669 39 -74.1669 40 -74.1669 41 -74.3010 42 -74.3010 43 -74.3010 44 -74.3010 45 -74.3608 46 -74.3608 47 -74.3608 48 -74.3608 49 -74.2569 50 -74.2569 51 -74.2569 52 -74.2569 53 -74.1937 54 -74.1937 55 -74.1937 56 -74.1937 57 -74.2819 58 -74.2819 59 -74.2819 60 -74.2819 61 -73.8441 62 -73.8441 63 -73.8441 64 -73.8441 65 -75.6101 66 -75.6101 67 -75.0120 68 -75.0120 69 -74.8770 70 -74.8770 71 -74.8770 72 -74.8770 73 -74.3106 74 -74.3107 75 -74.3106 76 -74.3107 77 -74.6505 78 -74.6505 79 -74.6505 80 -74.6505 81 -74.6604 82 -74.6604 83 -74.6604 84 -74.6604 85 -74.9745 86 -74.9745 87 -38.7175 88 -38.7175 89 -39.2624 90 -39.2624 91 -37.6864 92 -37.6864 93 -39.1677 94 -39.1677 95 -38.0137 96 -38.0136 97 -38.0137 98 -38.0136 99 -38.4415 100 -38.4415 101 -38.4415 102 -38.4415 103 -37.6394 104 -37.6395 105 -37.6394 106 -37.6395 107 -38.2182 108 -38.2182 109 -38.2182 110 -38.2182 111 -38.3439 112 -38.3437 113 -38.3439 114 -38.3437 115 -38.2667 116 -38.2667 117 -38.2667 118 -38.2667 119 -38.2105 120 -38.2105 121 -38.2105 122 -38.2105 123 -37.8514 124 -37.8512 125 -37.8514 126 -37.8512 127 -38.3921 128 -38.3921 129 -38.4996 130 -38.4996 E-fermi : 0.0704 XC(G=0): -8.8387 alpha+bet : -8.2033 Fermi energy: 0.0703834018 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6361 2.00000 2 -27.6361 2.00000 3 -27.4565 2.00000 4 -27.4564 2.00000 5 -27.2391 2.00000 6 -27.2390 2.00000 7 -27.2315 2.00000 8 -27.2314 2.00000 9 -23.2464 2.00000 10 -23.2327 2.00000 11 -23.1746 2.00000 12 -23.1694 2.00000 13 -23.0110 2.00000 14 -23.0022 2.00000 15 -22.9459 2.00000 16 -22.9388 2.00000 17 -20.3140 2.00000 18 -20.3033 2.00000 19 -19.9692 2.00000 20 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4860346676 eV energy without entropy= -689.4860346676 energy(sigma->0) = -689.48603467 d Force = 0.6128214E-02[-0.301E-01, 0.423E-01] d Energy = 0.6472354E-02-0.344E-03 d Force =-0.1448438E+02[-0.142E+02,-0.147E+02] d Ewald =-0.2905346E+02 0.146E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.7329711E-02 (-0.4906931E+00) number of electron 560.0000026 magnetization augmentation part 35.0770963 magnetization free energy = -0.676567414957E+03 energy without entropy= -0.676567414957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.5896728E-02 (-0.1234499E-01) number of electron 560.0000027 magnetization augmentation part 35.1087770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 1.0385 free energy = -0.676573311684E+03 energy without entropy= -0.676573311684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.9684984E-03 (-0.3133691E-03) number of electron 560.0000027 magnetization augmentation part 35.1120600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 1.0938 1.6806 free energy = -0.676572343186E+03 energy without entropy= -0.676572343186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) : 0.1536230E-03 (-0.1616084E-03) number of electron 560.0000027 magnetization augmentation part 35.1059379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.0208 1.0280 1.0280 free energy = -0.676572189563E+03 energy without entropy= -0.676572189563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) :-0.1706330E-04 (-0.1933116E-04) number of electron 560.0000027 magnetization augmentation part 35.1060909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.2998 0.9203 1.1487 1.1487 free energy = -0.676572206626E+03 energy without entropy= -0.676572206626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1149947E-04 (-0.5278218E-05) number of electron 560.0000027 magnetization augmentation part 35.1057978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.3032 1.3304 0.9287 1.1115 1.1115 free energy = -0.676572218126E+03 energy without entropy= -0.676572218126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2750035E-05 (-0.5416945E-06) number of electron 560.0000027 magnetization augmentation part 35.1057978 magnetization free energy = -0.676572220876E+03 energy without entropy= -0.676572220876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8928 2 -34.8928 3 -34.6965 4 -34.6965 5 -34.4831 6 -34.4831 7 -34.4831 8 -34.4831 9 -38.6457 10 -39.0775 11 -38.4565 12 -38.4565 13 -38.3300 14 -38.3300 15 -38.3300 16 -38.3300 17 -94.6629 18 -94.6629 19 -94.6629 20 -94.6629 21 -94.4763 22 -94.4762 23 -94.4763 24 -94.4762 25 -93.6551 26 -93.6551 27 -93.3574 28 -93.3574 29 -92.9798 30 -92.9798 31 -92.9798 32 -92.9798 33 -74.0716 34 -74.0716 35 -74.0716 36 -74.0716 37 -74.1662 38 -74.1662 39 -74.1662 40 -74.1662 41 -74.2721 42 -74.2721 43 -74.2721 44 -74.2721 45 -74.3457 46 -74.3457 47 -74.3457 48 -74.3457 49 -74.2417 50 -74.2417 51 -74.2417 52 -74.2417 53 -74.1992 54 -74.1992 55 -74.1992 56 -74.1992 57 -74.2928 58 -74.2928 59 -74.2928 60 -74.2928 61 -73.8468 62 -73.8469 63 -73.8468 64 -73.8469 65 -75.6026 66 -75.6026 67 -75.0381 68 -75.0381 69 -74.8682 70 -74.8682 71 -74.8682 72 -74.8682 73 -74.3008 74 -74.3008 75 -74.3008 76 -74.3008 77 -74.6350 78 -74.6350 79 -74.6350 80 -74.6350 81 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0.00000 0.45462 0.053323 -0.000000 -0.012888 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4924016142 eV energy without entropy= -689.4924016142 energy(sigma->0) = -689.49240161 d Force = 0.6171887E-02[-0.258E-03, 0.126E-01] d Energy = 0.6366947E-02-0.195E-03 d Force = 0.5985939E+01[ 0.603E+01, 0.594E+01] d Ewald = 0.1209801E+02-0.611E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1421566E-01 (-0.1750838E+00) number of electron 560.0000034 magnetization augmentation part 35.1191640 magnetization free energy = -0.676586433783E+03 energy without entropy= -0.676586433783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2397164E-02 (-0.4180487E-02) number of electron 560.0000034 magnetization augmentation part 35.1010737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 1.0093 free energy = -0.676588830946E+03 energy without entropy= -0.676588830946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.3364486E-03 (-0.9760765E-04) number of electron 560.0000034 magnetization augmentation part 35.0979650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0536 1.8195 free energy = -0.676588494498E+03 energy without entropy= -0.676588494498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.4386177E-04 (-0.6156949E-04) number of electron 560.0000034 magnetization augmentation part 35.1006247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 2.1311 1.0480 1.0480 free energy = -0.676588450636E+03 energy without entropy= -0.676588450636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.2965644E-05 (-0.8873264E-05) number of electron 560.0000034 magnetization augmentation part 35.1006247 magnetization free energy = -0.676588447670E+03 energy without entropy= -0.676588447670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8986 2 -34.8986 3 -34.7025 4 -34.7025 5 -34.4864 6 -34.4864 7 -34.4864 8 -34.4864 9 -38.6484 10 -39.0885 11 -38.4668 12 -38.4668 13 -38.3346 14 -38.3346 15 -38.3346 16 -38.3346 17 -94.6679 18 -94.6679 19 -94.6679 20 -94.6679 21 -94.4789 22 -94.4789 23 -94.4789 24 -94.4789 25 -93.6603 26 -93.6603 27 -93.3604 28 -93.3604 29 -92.9818 30 -92.9818 31 -92.9818 32 -92.9818 33 -74.0731 34 -74.0731 35 -74.0731 36 -74.0731 37 -74.1768 38 -74.1768 39 -74.1768 40 -74.1768 41 -74.2657 42 -74.2657 43 -74.2657 44 -74.2657 45 -74.3513 46 -74.3513 47 -74.3513 48 -74.3513 49 -74.2436 50 -74.2436 51 -74.2436 52 -74.2436 53 -74.2021 54 -74.2021 55 -74.2021 56 -74.2021 57 -74.2995 58 -74.2995 59 -74.2995 60 -74.2995 61 -73.8535 62 -73.8535 63 -73.8535 64 -73.8535 65 -75.6026 66 -75.6026 67 -75.0261 68 -75.0261 69 -74.8739 70 -74.8739 71 -74.8739 72 -74.8739 73 -74.3028 74 -74.3028 75 -74.3028 76 -74.3028 77 -74.6403 78 -74.6403 79 -74.6403 80 -74.6403 81 -74.6651 82 -74.6651 83 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.87036 -13.10801 -13.92824 -0.00000 0.00000 0.21078 ------------------------------------------------------------------------------------- Total -0.56157 -0.21845 -0.59892 0.00000 0.00000 -0.70313 in kB -0.62674 -0.24380 -0.66842 0.00000 0.00000 -0.78472 external pressure = -0.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1435.59 direct lattice vectors reciprocal lattice vectors 19.303607621 0.000000000 -0.001033968 0.051804026 -0.062143608 0.004440714 9.651803811 8.045879749 -0.000516984 0.000000000 0.124287217 0.000000000 -0.792335369 0.000000000 9.243144326 0.000005795 0.000000000 0.108188789 length of vectors 19.303607649 12.565567954 9.277042221 0.081025953 0.124287217 0.108188789 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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17.78373 1.75795 3.24465 -0.097756 -0.032411 0.105696 8.13193 6.28793 3.24517 -0.097756 0.032411 0.105696 10.37934 6.28793 5.99694 0.097756 0.032411 -0.105696 18.69455 1.62811 6.77617 0.074645 0.049472 -0.065565 19.12033 1.62811 2.46491 -0.074645 0.049472 0.065565 9.46853 6.41777 2.46542 -0.074645 -0.049472 0.065565 9.04274 6.41777 6.77669 0.074645 -0.049472 -0.065565 3.62684 2.01401 3.07862 0.005530 0.004235 -0.038924 14.88443 2.01401 6.16349 -0.005530 0.004235 0.038924 24.53623 6.03187 6.16297 -0.005530 -0.004235 0.038924 13.27865 6.03187 3.07811 0.005530 -0.004235 -0.038924 21.94890 3.16676 2.69372 0.004215 0.030457 -0.038410 15.86598 3.16676 6.54736 -0.004215 0.030457 0.038410 6.21417 4.87912 6.54787 -0.004215 -0.030457 0.038410 12.29710 4.87912 2.69424 0.004215 -0.030457 -0.038410 12.84111 0.00000 7.45430 0.021596 0.000000 -0.016512 5.67017 0.00000 1.78781 -0.021596 0.000000 0.016512 11.95549 0.00000 8.78776 -0.067864 0.000000 0.018586 6.55578 0.00000 0.45435 0.067864 0.000000 -0.018586 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5035474580 eV energy without entropy= -689.5035474580 energy(sigma->0) = -689.50354746 d Force = 0.1127730E-01[ 0.102E-01, 0.123E-01] d Energy = 0.1114584E-01 0.131E-03 d Force =-0.1398887E+01[-0.138E+01,-0.142E+01] d Ewald =-0.4986634E+01 0.359E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011146 1 .order -0.011140 -0.012333 -0.009946 (g-gl).g = 0.169E+00 g.g = 0.113E+00 gl.gl = 0.111E+00 g(Force) = 0.112E+00 g(Stress)= 0.444E-03 ortho = 0.653E-03 gamma = 1.52230 trial = 0.10830 opt step = 0.43320 (harmonic = 0.55939) maximal distance =0.03778462 next E = -689.524254 (d E = -0.03185) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1575166E-01 (-0.1573412E+01) number of electron 560.0000049 magnetization augmentation part 35.1428470 magnetization free energy = -0.676604202292E+03 energy without entropy= -0.676604202292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2172122E-01 (-0.3727374E-01) number of electron 560.0000049 magnetization augmentation part 35.0890677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 1.0138 free energy = -0.676625923516E+03 energy without entropy= -0.676625923516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.3026729E-02 (-0.8898201E-03) number of electron 560.0000049 magnetization augmentation part 35.0786119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 1.0561 1.8034 free energy = -0.676622896787E+03 energy without entropy= -0.676622896787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.3409213E-03 (-0.5358069E-03) number of electron 560.0000049 magnetization augmentation part 35.0861651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.1414 1.0525 1.0525 free energy = -0.676622555866E+03 energy without entropy= -0.676622555866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) :-0.1658472E-04 (-0.7743661E-04) number of electron 560.0000049 magnetization augmentation part 35.0890144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.3277 1.1651 1.1651 0.8894 free energy = -0.676622572451E+03 energy without entropy= -0.676622572451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.5153699E-05 (-0.1449415E-04) number of electron 560.0000049 magnetization augmentation part 35.0887067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 2.2914 1.0526 1.0526 1.2167 1.2167 free energy = -0.676622577604E+03 energy without entropy= -0.676622577604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.6893577E-05 (-0.2108281E-05) number of electron 560.0000049 magnetization augmentation part 35.0887067 magnetization free energy = -0.676622570711E+03 energy without entropy= -0.676622570711E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9182 2 -34.9182 3 -34.7248 4 -34.7248 5 -34.4979 6 -34.4979 7 -34.4979 8 -34.4979 9 -38.6541 10 -39.1227 11 -38.4981 12 -38.4981 13 -38.3476 14 -38.3476 15 -38.3476 16 -38.3476 17 -94.6833 18 -94.6833 19 -94.6833 20 -94.6833 21 -94.4897 22 -94.4897 23 -94.4897 24 -94.4897 25 -93.6780 26 -93.6780 27 -93.3735 28 -93.3735 29 -92.9873 30 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0.009612 0.045868 24.55914 6.03392 6.16318 -0.001469 -0.009612 0.045868 13.29398 6.03392 3.07973 0.001469 -0.009612 -0.045868 21.97179 3.16171 2.69404 0.041443 0.021903 -0.029515 15.88133 3.16171 6.54887 -0.041443 0.021903 0.029515 6.21931 4.88094 6.55124 -0.041443 -0.021903 0.029515 12.30978 4.88094 2.69640 0.041443 -0.021903 -0.029515 12.85639 0.00000 7.46728 0.019283 -0.000000 -0.058585 5.67270 0.00000 1.78036 -0.019283 -0.000000 0.058585 11.97186 0.00000 8.79409 -0.111813 -0.000000 0.035054 6.55722 0.00000 0.45356 0.111813 -0.000000 -0.035054 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5225916458 eV energy without entropy= -689.5225916458 energy(sigma->0) = -689.52259165 d Force = 0.2121380E-01[ 0.117E-01, 0.307E-01] d Energy = 0.1904419E-01 0.217E-02 d Force =-0.3996348E+01[-0.384E+01,-0.416E+01] d Ewald =-0.1472659E+02 0.107E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4584980E-02 (-0.2269839E+00) number of electron 560.0000048 magnetization augmentation part 35.1042944 magnetization free energy = -0.676627162584E+03 energy without entropy= -0.676627162584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.3139899E-02 (-0.5418667E-02) number of electron 560.0000048 magnetization augmentation part 35.0837871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0064 1.0064 free energy = -0.676630302483E+03 energy without entropy= -0.676630302483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.4336229E-03 (-0.1267642E-03) number of electron 560.0000048 magnetization augmentation part 35.0803393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 1.0517 1.8136 free energy = -0.676629868860E+03 energy without entropy= -0.676629868860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.5494512E-04 (-0.8067067E-04) number of electron 560.0000048 magnetization augmentation part 35.0832853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.1235 1.0451 1.0451 free energy = -0.676629813915E+03 energy without entropy= -0.676629813915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.3152381E-05 (-0.1167542E-04) number of electron 560.0000048 magnetization augmentation part 35.0843156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.3166 1.1577 1.1577 0.8950 free energy = -0.676629810763E+03 energy without entropy= -0.676629810763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.1664004E-05 (-0.2229479E-05) number of electron 560.0000048 magnetization augmentation part 35.0843156 magnetization free energy = -0.676629809099E+03 energy without entropy= -0.676629809099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9257 2 -34.9257 3 -34.7336 4 -34.7336 5 -34.5021 6 -34.5021 7 -34.5021 8 -34.5021 9 -38.6557 10 -39.1358 11 -38.5103 12 -38.5103 13 -38.3524 14 -38.3524 15 -38.3524 16 -38.3524 17 -94.6889 18 -94.6889 19 -94.6889 20 -94.6889 21 -94.4934 22 -94.4934 23 -94.4934 24 -94.4934 25 -93.6845 26 -93.6845 27 -93.3788 28 -93.3788 29 -92.9892 30 -92.9892 31 -92.9892 32 -92.9892 33 -74.0797 34 -74.0798 35 -74.0797 36 -74.0798 37 -74.2197 38 -74.2197 39 -74.2197 40 -74.2197 41 -74.2413 42 -74.2413 43 -74.2413 44 -74.2413 45 -74.3737 46 -74.3736 47 -74.3737 48 -74.3736 49 -74.2536 50 -74.2536 51 -74.2536 52 -74.2536 53 -74.2160 54 -74.2160 55 -74.2160 56 -74.2160 57 -74.3266 58 -74.3266 59 -74.3266 60 -74.3266 61 -73.8835 62 -73.8835 63 -73.8835 64 -73.8835 65 -75.6013 66 -75.6013 67 -74.9691 68 -74.9691 69 -74.8979 70 -74.8979 71 -74.8979 72 -74.8979 73 -74.3044 74 -74.3044 75 -74.3044 76 -74.3044 77 -74.6622 78 -74.6622 79 -74.6622 80 -74.6622 81 -74.6843 82 -74.6843 83 -74.6843 84 -74.6843 85 -74.9871 86 -74.9871 87 -38.6814 88 -38.6814 89 -39.2988 90 -39.2988 91 -37.6911 92 -37.6911 93 -39.0630 94 -39.0630 95 -38.0212 96 -38.0212 97 -38.0212 98 -38.0212 99 -38.5175 100 -38.5175 101 -38.5175 102 -38.5175 103 -37.6089 104 -37.6090 105 -37.6089 106 -37.6090 107 -38.1492 108 -38.1492 109 -38.1492 110 -38.1492 111 -38.3277 112 -38.3275 113 -38.3277 114 -38.3275 115 -38.2932 116 -38.2933 117 -38.2932 118 -38.2933 119 -38.2339 120 -38.2339 121 -38.2339 122 -38.2339 123 -37.8557 124 -37.8555 125 -37.8557 126 -37.8555 127 -38.3999 128 -38.3999 129 -38.5174 130 -38.5174 E-fermi : 0.0437 XC(G=0): -8.8306 alpha+bet : -8.1881 Fermi energy: 0.0436778115 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6626 2.00000 2 -27.6626 2.00000 3 -27.4832 2.00000 4 -27.4831 2.00000 5 -27.2507 2.00000 6 -27.2506 2.00000 7 -27.2433 2.00000 8 -27.2432 2.00000 9 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0.072079 0.002004 -0.125712 17.80916 1.75917 3.25422 -0.072079 0.002004 0.125712 8.14327 6.28224 3.25728 -0.072079 -0.002004 0.125712 10.39259 6.28224 5.99246 0.072079 -0.002004 -0.125712 18.74501 1.60976 6.79539 0.031708 0.061569 -0.068802 19.12264 1.60976 2.44822 -0.031708 0.061569 0.068802 9.45674 6.43165 2.45129 -0.031708 -0.061569 0.068802 9.07912 6.43165 6.79846 0.031708 -0.061569 -0.068802 3.63391 2.00671 3.08341 -0.000089 0.011825 -0.048516 14.90195 2.00671 6.16633 0.000089 0.011825 0.048516 24.56784 6.03470 6.16327 0.000089 -0.011825 0.048516 13.29981 6.03470 3.08035 -0.000089 -0.011825 -0.048516 21.98049 3.15979 2.69416 0.055800 0.018692 -0.026089 15.88716 3.15979 6.54945 -0.055800 0.018692 0.026089 6.22126 4.88163 6.55252 -0.055800 -0.018692 0.026089 12.31459 4.88163 2.69723 0.055800 -0.018692 -0.026089 12.86219 0.00000 7.47222 0.018070 -0.000000 -0.074485 5.67367 0.00000 1.77753 -0.018070 -0.000000 0.074485 11.97809 0.00000 8.79649 -0.128638 -0.000000 0.041395 6.55777 0.00000 0.45325 0.128638 -0.000000 -0.041395 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5241512060 eV energy without entropy= -689.5241512060 energy(sigma->0) = -689.52415121 d Force = 0.3048872E-02[ 0.164E-02, 0.445E-02] d Energy = 0.1559560E-02 0.149E-02 d Force =-0.1431107E+01[-0.141E+01,-0.145E+01] d Ewald =-0.5500866E+01 0.407E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.7882899E-02 (-0.1881659E+00) number of electron 560.0000046 magnetization augmentation part 35.0845605 magnetization free energy = -0.676637693662E+03 energy without entropy= -0.676637693662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.3747404E-02 (-0.4528950E-02) number of electron 560.0000046 magnetization augmentation part 35.0861165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 0.9971 free energy = -0.676641441066E+03 energy without entropy= -0.676641441066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.3240290E-03 (-0.1062235E-03) number of electron 560.0000046 magnetization augmentation part 35.0877731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 1.0525 1.7365 free energy = -0.676641117037E+03 energy without entropy= -0.676641117037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.4713819E-04 (-0.5994421E-04) number of electron 560.0000046 magnetization augmentation part 35.0881032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 2.2000 1.0279 1.0279 free energy = -0.676641069899E+03 energy without entropy= -0.676641069899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.7450617E-05 (-0.9389970E-05) number of electron 560.0000046 magnetization augmentation part 35.0881032 magnetization free energy = -0.676641077350E+03 energy without entropy= -0.676641077350E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9290 2 -34.9290 3 -34.7349 4 -34.7349 5 -34.4998 6 -34.4998 7 -34.4998 8 -34.4998 9 -38.6566 10 -39.1456 11 -38.5089 12 -38.5089 13 -38.3486 14 -38.3486 15 -38.3486 16 -38.3486 17 -94.6834 18 -94.6834 19 -94.6834 20 -94.6834 21 -94.4956 22 -94.4956 23 -94.4956 24 -94.4956 25 -93.6859 26 -93.6859 27 -93.3809 28 -93.3809 29 -92.9947 30 -92.9947 31 -92.9947 32 -92.9947 33 -74.0755 34 -74.0756 35 -74.0755 36 -74.0756 37 -74.2063 38 -74.2063 39 -74.2063 40 -74.2063 41 -74.2369 42 -74.2369 43 -74.2369 44 -74.2369 45 -74.3674 46 -74.3674 47 -74.3674 48 -74.3674 49 -74.2605 50 -74.2605 51 -74.2605 52 -74.2605 53 -74.2287 54 -74.2287 55 -74.2287 56 -74.2287 57 -74.3339 58 -74.3340 59 -74.3339 60 -74.3340 61 -73.8755 62 -73.8755 63 -73.8755 64 -73.8755 65 -75.5957 66 -75.5957 67 -74.9688 68 -74.9688 69 -74.8902 70 -74.8902 71 -74.8902 72 -74.8902 73 -74.3048 74 -74.3048 75 -74.3048 76 -74.3048 77 -74.6635 78 -74.6635 79 -74.6635 80 -74.6635 81 -74.6844 82 -74.6844 83 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5389334345 eV energy without entropy= -689.5389334345 energy(sigma->0) = -689.53893343 d Force = 0.1446679E-01[ 0.118E-01, 0.171E-01] d Energy = 0.1478223E-01-0.315E-03 d Force =-0.2261481E+01[-0.226E+01,-0.226E+01] d Ewald =-0.1175462E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014782 1 .order -0.014776 -0.017432 -0.012121 (g-gl).g = 0.542E-01 g.g = 0.885E-01 gl.gl = 0.113E+00 g(Force) = 0.802E-01 g(Stress)= 0.829E-02 ortho =-0.920E-03 gamma = 0.48029 trial = 0.19798 opt step = 0.64982 (harmonic = 0.64982) maximal distance =0.02839995 next E = -689.552759 (d E = -0.02861) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1191733E-01 (-0.9789611E+00) number of electron 560.0000039 magnetization augmentation part 35.0882699 magnetization free energy = -0.676629152572E+03 energy without entropy= -0.676629152572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1949438E-01 (-0.2354221E-01) number of electron 560.0000039 magnetization augmentation part 35.0919039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.0015 free energy = -0.676648646951E+03 energy without entropy= -0.676648646951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1682166E-02 (-0.5512058E-03) number of electron 560.0000039 magnetization augmentation part 35.0949406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 1.0514 1.7424 free energy = -0.676646964786E+03 energy without entropy= -0.676646964786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.2330553E-03 (-0.3115778E-03) number of electron 560.0000039 magnetization augmentation part 35.0954195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.1942 1.0336 1.0336 free energy = -0.676646731730E+03 energy without entropy= -0.676646731730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.3669116E-04 (-0.4918951E-04) number of electron 560.0000039 magnetization augmentation part 35.0942983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.3677 1.1205 1.1205 0.8369 free energy = -0.676646768422E+03 energy without entropy= -0.676646768422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.7991228E-05 (-0.8982183E-05) number of electron 560.0000039 magnetization augmentation part 35.0942983 magnetization free energy = -0.676646776413E+03 energy without entropy= -0.676646776413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9357 2 -34.9357 3 -34.7373 4 -34.7373 5 -34.4933 6 -34.4933 7 -34.4933 8 -34.4933 9 -38.6600 10 -39.1699 11 -38.5044 12 -38.5044 13 -38.3399 14 -38.3399 15 -38.3399 16 -38.3399 17 -94.6712 18 -94.6713 19 -94.6712 20 -94.6713 21 -94.5004 22 -94.5004 23 -94.5004 24 -94.5004 25 -93.6886 26 -93.6886 27 -93.3847 28 -93.3847 29 -93.0066 30 -93.0066 31 -93.0066 32 -93.0066 33 -74.0679 34 -74.0679 35 -74.0679 36 -74.0679 37 -74.1761 38 -74.1761 39 -74.1761 40 -74.1761 41 -74.2281 42 -74.2281 43 -74.2281 44 -74.2281 45 -74.3522 46 -74.3522 47 -74.3522 48 -74.3522 49 -74.2734 50 -74.2734 51 -74.2734 52 -74.2734 53 -74.2572 54 -74.2572 55 -74.2572 56 -74.2572 57 -74.3506 58 -74.3506 59 -74.3506 60 -74.3506 61 -73.8580 62 -73.8580 63 -73.8580 64 -73.8580 65 -75.5806 66 -75.5806 67 -74.9686 68 -74.9686 69 -74.8750 70 -74.8750 71 -74.8750 72 -74.8750 73 -74.3051 74 -74.3051 75 -74.3051 76 -74.3051 77 -74.6627 78 -74.6627 79 -74.6627 80 -74.6627 81 -74.6832 82 -74.6832 83 -74.6832 84 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.89694 -13.25032 -13.85327 -0.00000 0.00000 0.27791 ------------------------------------------------------------------------------------- Total -2.51203 -1.60524 -1.31331 0.00000 0.00000 -1.87135 in kB -2.79809 -1.78805 -1.46287 0.00000 0.00000 -2.08445 external pressure = -2.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1438.38 direct lattice vectors reciprocal lattice vectors 19.341501868 0.000000000 -0.012321999 0.051705137 -0.062234956 0.004464476 9.670750934 8.034070122 -0.006161000 0.000000000 0.124469912 0.000000000 -0.799295771 0.000000000 9.257008888 0.000068825 0.000000000 0.108032197 length of vectors 19.341505793 12.572579064 9.291452377 0.081034206 0.124469912 0.108032219 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.44991 0.101539 -0.000000 -0.179770 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5527135141 eV energy without entropy= -689.5527135141 energy(sigma->0) = -689.55271351 d Force = 0.1292208E-01[-0.107E-02, 0.269E-01] d Energy = 0.1378008E-01-0.858E-03 d Force =-0.5147631E+01[-0.514E+01,-0.516E+01] d Ewald =-0.2654225E+01-0.249E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.4830764E-02 (-0.1924759E+00) number of electron 560.0000038 magnetization augmentation part 35.0851386 magnetization free energy = -0.676651599185E+03 energy without entropy= -0.676651599185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.3419142E-02 (-0.4693211E-02) number of electron 560.0000038 magnetization augmentation part 35.0971754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 free energy = -0.676655018327E+03 energy without entropy= -0.676655018327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.3382422E-03 (-0.1219314E-03) number of electron 560.0000038 magnetization augmentation part 35.1004759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 1.0698 1.6489 free energy = -0.676654680085E+03 energy without entropy= -0.676654680085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.4374098E-04 (-0.6284896E-04) number of electron 560.0000038 magnetization augmentation part 35.0998162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.0898 1.0252 1.0252 free energy = -0.676654636344E+03 energy without entropy= -0.676654636344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.7738476E-05 (-0.9945273E-05) number of electron 560.0000038 magnetization augmentation part 35.0998162 magnetization free energy = -0.676654644082E+03 energy without entropy= -0.676654644082E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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----------------------------------------------------------------------------------- 13.18654 0.00000 3.92022 -0.048781 0.000000 0.004170 5.35388 0.00000 5.32013 0.048781 0.000000 -0.004170 2.97171 0.00000 8.54476 0.057019 0.000000 -0.000024 15.56871 0.00000 0.69558 -0.057019 0.000000 0.000024 22.40974 4.99701 7.81078 0.052945 0.013309 0.010401 15.47235 4.99701 1.41318 -0.052945 0.013309 -0.010401 5.80151 3.03402 1.42137 -0.052945 -0.013309 -0.010401 12.73891 3.03402 7.81898 0.052945 -0.013309 0.010401 9.27021 0.00000 4.62017 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.43479 4.01551 4.62427 -0.000000 0.000000 -0.000000 14.10563 4.01551 4.61608 -0.000000 0.000000 -0.000000 19.13207 4.00836 2.28991 -0.017941 0.024683 0.009970 18.75002 4.00836 6.93406 0.017941 0.024683 -0.009970 9.07918 4.02266 6.94225 0.017941 -0.024683 -0.009970 9.46124 4.02266 2.29810 -0.017941 -0.024683 0.009970 20.82897 5.36697 4.75894 -0.095043 -0.075330 -0.045957 17.05312 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20.42051 4.27960 3.86225 0.000879 -0.042675 0.001692 17.46158 4.27960 5.36171 -0.000879 -0.042675 -0.001692 7.79075 3.75142 5.36990 -0.000879 0.042675 -0.001692 10.74968 3.75142 3.87045 0.000879 0.042675 0.001692 20.25991 5.16052 6.10710 -0.043359 -0.033368 0.040932 17.62218 5.16052 3.11687 0.043359 -0.033368 -0.040932 7.95134 2.87051 3.12506 0.043359 0.033368 -0.040932 10.58908 2.87051 6.11529 -0.043359 0.033368 0.040932 20.39690 6.68528 4.21971 -0.038411 -0.008226 -0.004305 17.48519 6.68528 5.00425 0.038411 -0.008226 0.004305 7.81436 1.34574 5.01244 0.038411 0.008226 0.004305 10.72607 1.34574 4.22791 -0.038411 0.008226 -0.004305 19.93944 1.37371 8.87305 -0.014906 -0.017270 -0.005879 17.94265 1.37371 0.35091 0.014906 -0.017270 0.005879 8.27181 6.65731 0.35910 0.014906 0.017270 0.005879 10.26861 6.65731 8.88125 -0.014906 0.017270 -0.005879 20.72191 2.92706 1.48825 -0.002193 -0.007808 0.096714 17.16018 2.92706 7.73571 0.002193 -0.007808 -0.096714 7.48934 5.10396 7.74390 0.002193 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17.81413 1.75936 3.25991 0.003304 0.030347 0.110841 8.14329 6.27167 3.26810 0.003304 -0.030347 0.110841 10.39713 6.27167 5.97225 -0.003304 -0.030347 -0.110841 18.77451 1.59369 6.79716 -0.052256 -0.055734 0.042782 19.10758 1.59369 2.42680 0.052256 -0.055734 -0.042782 9.43675 6.43733 2.43500 0.052256 0.055734 -0.042782 9.10367 6.43733 6.80535 -0.052256 0.055734 0.042782 3.63650 1.99897 3.08071 0.002881 0.003253 -0.045489 14.90392 1.99897 6.15964 -0.002881 0.003253 0.045489 24.57476 6.03205 6.15145 -0.002881 -0.003253 0.045489 13.30733 6.03205 3.07251 0.002881 -0.003253 -0.045489 21.99324 3.15193 2.68377 0.032120 0.033681 -0.029809 15.88885 3.15193 6.54019 -0.032120 0.033681 0.029809 6.21802 4.87909 6.54838 -0.032120 -0.033681 0.029809 12.32240 4.87909 2.69196 0.032120 -0.033681 -0.029809 12.87007 0.00000 7.47236 0.091256 0.000000 -0.060616 5.67035 0.00000 1.76798 -0.091256 0.000000 0.060616 11.98028 0.00000 8.79362 -0.087101 0.000000 0.161980 6.56015 0.00000 0.44673 0.087101 0.000000 -0.161980 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5688085694 eV energy without entropy= -689.5688085694 energy(sigma->0) = -689.56880857 d Force = 0.1481844E-01[ 0.133E-01, 0.163E-01] d Energy = 0.1609506E-01-0.128E-02 d Force =-0.9417863E+00[-0.935E+00,-0.949E+00] d Ewald = 0.2309076E+01-0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016095 1 .order -0.016127 -0.017775 -0.014479 (g-gl).g = 0.113E+00 g.g = 0.112E+00 gl.gl = 0.885E-01 g(Force) = 0.106E+00 g(Stress)= 0.654E-02 ortho =-0.384E-03 gamma = 1.27532 trial = 0.15882 opt step = 0.63530 (harmonic = 0.85651) maximal distance =0.03361626 next E = -689.600644 (d E = -0.04793) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2392980E-01 (-0.1727467E+01) number of electron 560.0000038 magnetization augmentation part 35.0728968 magnetization free energy = -0.676630706543E+03 energy without entropy= -0.676630706543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.3036444E-01 (-0.4216860E-01) number of electron 560.0000038 magnetization augmentation part 35.1091981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.676661070981E+03 energy without entropy= -0.676661070981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.3054217E-02 (-0.1074310E-02) number of electron 560.0000038 magnetization augmentation part 35.1176218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 1.0685 1.6560 free energy = -0.676658016764E+03 energy without entropy= -0.676658016764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.4107635E-03 (-0.5696919E-03) number of electron 560.0000038 magnetization augmentation part 35.1153100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.0786 1.0256 1.0256 free energy = -0.676657606000E+03 energy without entropy= -0.676657606000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.4108412E-04 (-0.8871496E-04) number of electron 560.0000038 magnetization augmentation part 35.1110591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 2.3408 1.1283 1.1283 0.8548 free energy = -0.676657647084E+03 energy without entropy= -0.676657647084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.2433648E-04 (-0.1999578E-04) number of electron 560.0000038 magnetization augmentation part 35.1109506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.3054 1.2326 1.2326 0.9862 0.9862 free energy = -0.676657671421E+03 energy without entropy= -0.676657671421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.7544149E-06 (-0.2012517E-05) number of electron 560.0000038 magnetization augmentation part 35.1109506 magnetization free energy = -0.676657670667E+03 energy without entropy= -0.676657670667E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9151 2 -34.9151 3 -34.7359 4 -34.7359 5 -34.4826 6 -34.4826 7 -34.4826 8 -34.4826 9 -38.6327 10 -39.1727 11 -38.4436 12 -38.4436 13 -38.3257 14 -38.3257 15 -38.3257 16 -38.3257 17 -94.6433 18 -94.6434 19 -94.6433 20 -94.6434 21 -94.5063 22 -94.5063 23 -94.5063 24 -94.5063 25 -93.6834 26 -93.6834 27 -93.3874 28 -93.3874 29 -93.0012 30 -93.0013 31 -93.0012 32 -93.0013 33 -74.1006 34 -74.1006 35 -74.1006 36 -74.1006 37 -74.1646 38 -74.1646 39 -74.1646 40 -74.1646 41 -74.2270 42 -74.2270 43 -74.2270 44 -74.2270 45 -74.3108 46 -74.3108 47 -74.3108 48 -74.3108 49 -74.2708 50 -74.2708 51 -74.2708 52 -74.2708 53 -74.2251 54 -74.2251 55 -74.2251 56 -74.2251 57 -74.3087 58 -74.3087 59 -74.3087 60 -74.3087 61 -73.8784 62 -73.8784 63 -73.8784 64 -73.8784 65 -75.5395 66 -75.5395 67 -74.9493 68 -74.9493 69 -74.8397 70 -74.8397 71 -74.8397 72 -74.8397 73 -74.3257 74 -74.3257 75 -74.3257 76 -74.3257 77 -74.6481 78 -74.6480 79 -74.6481 80 -74.6480 81 -74.6574 82 -74.6574 83 -74.6574 84 -74.6574 85 -74.9488 86 -74.9488 87 -38.6904 88 -38.6904 89 -39.2184 90 -39.2184 91 -37.7786 92 -37.7786 93 -39.0990 94 -39.0990 95 -37.8561 96 -37.8561 97 -37.8561 98 -37.8561 99 -38.4232 100 -38.4231 101 -38.4232 102 -38.4231 103 -37.6036 104 -37.6036 105 -37.6036 106 -37.6036 107 -38.1507 108 -38.1506 109 -38.1507 110 -38.1506 111 -38.3340 112 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6.02886 6.13658 -0.005026 -0.014115 0.037486 13.30746 6.02886 3.06218 0.005026 -0.014115 -0.037486 21.99517 3.14615 2.67000 -0.036043 0.050373 -0.062344 15.88207 3.14615 6.52875 0.036043 0.050373 0.062344 6.21098 4.87574 6.54304 0.036043 -0.050373 0.062344 12.32409 4.87574 2.68429 -0.036043 -0.050373 -0.062344 12.87081 0.00000 7.46665 0.131426 0.000000 -0.031014 5.66426 0.00000 1.76068 -0.131426 0.000000 0.031014 11.97378 0.00000 8.79014 -0.043370 0.000000 0.107234 6.56129 0.00000 0.43719 0.043370 0.000000 -0.107234 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5965925754 eV energy without entropy= -689.5965925754 energy(sigma->0) = -689.59659258 d Force = 0.2564989E-01[ 0.114E-01, 0.399E-01] d Energy = 0.2778401E-01-0.213E-02 d Force =-0.2747471E+01[-0.269E+01,-0.281E+01] d Ewald = 0.7031776E+01-0.978E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1154646E-01 (-0.2708219E+00) number of electron 560.0000040 magnetization augmentation part 35.0994760 magnetization free energy = -0.676646124961E+03 energy without entropy= -0.676646124961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.4742570E-02 (-0.6585726E-02) number of electron 560.0000040 magnetization augmentation part 35.1138189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 1.0023 free energy = -0.676650867531E+03 energy without entropy= -0.676650867531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.4940585E-03 (-0.1736838E-03) number of electron 560.0000040 magnetization augmentation part 35.1177161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 1.0770 1.6201 free energy = -0.676650373473E+03 energy without entropy= -0.676650373473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.6788170E-04 (-0.8795679E-04) number of electron 560.0000040 magnetization augmentation part 35.1169006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.0901 1.0278 1.0278 free energy = -0.676650305591E+03 energy without entropy= -0.676650305591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7616 total energy-change (2. order) :-0.9964271E-05 (-0.1403934E-04) number of electron 560.0000040 magnetization augmentation part 35.1151980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 2.3507 1.1241 1.1241 0.8522 free energy = -0.676650315555E+03 energy without entropy= -0.676650315555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) :-0.5488822E-05 (-0.3001899E-05) number of electron 560.0000040 magnetization augmentation part 35.1151980 magnetization free energy = -0.676650321044E+03 energy without entropy= -0.676650321044E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5990666939 eV energy without entropy= -689.5990666939 energy(sigma->0) = -689.59906669 d Force = 0.2281450E-02[ 0.523E-04, 0.451E-02] d Energy = 0.2474118E-02-0.193E-03 d Force =-0.1054176E+01[-0.104E+01,-0.106E+01] d Ewald = 0.2828040E+01-0.388E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.5826670E-02 (-0.3408309E+00) number of electron 560.0000042 magnetization augmentation part 35.0993365 magnetization free energy = -0.676656142226E+03 energy without entropy= -0.676656142226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.5870399E-02 (-0.8050408E-02) number of electron 560.0000042 magnetization augmentation part 35.1138213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8695 0.8695 free energy = -0.676662012624E+03 energy without entropy= -0.676662012624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.6090116E-03 (-0.1887723E-03) number of electron 560.0000042 magnetization augmentation part 35.1157877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 1.0432 1.7916 free energy = -0.676661403612E+03 energy without entropy= -0.676661403612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.1109352E-03 (-0.1369577E-03) number of electron 560.0000042 magnetization augmentation part 35.1142454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.2234 0.9675 0.9675 free energy = -0.676661292677E+03 energy without entropy= -0.676661292677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1398075E-04 (-0.2008443E-04) number of electron 560.0000042 magnetization augmentation part 35.1134490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.4868 1.0707 1.0707 0.8539 free energy = -0.676661306658E+03 energy without entropy= -0.676661306658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.5222209E-05 (-0.5921100E-05) number of electron 560.0000042 magnetization augmentation part 35.1134490 magnetization free energy = -0.676661311880E+03 energy without entropy= -0.676661311880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9063 2 -34.9063 3 -34.7349 4 -34.7349 5 -34.4737 6 -34.4737 7 -34.4737 8 -34.4737 9 -38.6091 10 -39.1805 11 -38.4194 12 -38.4194 13 -38.3118 14 -38.3118 15 -38.3118 16 -38.3118 17 -94.6352 18 -94.6352 19 -94.6352 20 -94.6352 21 -94.5095 22 -94.5095 23 -94.5095 24 -94.5095 25 -93.6907 26 -93.6907 27 -93.3873 28 -93.3873 29 -92.9918 30 -92.9919 31 -92.9918 32 -92.9919 33 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0.00000 284 6.6251 0.00000 285 6.7119 0.00000 286 6.9300 0.00000 287 7.0342 0.00000 288 7.0408 0.00000 289 7.1339 0.00000 290 7.1927 0.00000 291 7.3401 0.00000 292 7.4018 0.00000 293 7.4162 0.00000 294 7.4992 0.00000 295 7.5864 0.00000 296 7.7375 0.00000 297 7.7613 0.00000 298 7.7631 0.00000 299 7.8530 0.00000 300 7.9022 0.00000 301 7.9594 0.00000 302 8.0526 0.00000 303 8.0794 0.00000 304 8.0970 0.00000 305 8.1453 0.00000 306 8.1983 0.00000 307 8.2845 0.00000 308 8.3045 0.00000 309 8.3048 0.00000 310 8.3060 0.00000 311 8.3395 0.00000 312 8.4466 0.00000 313 8.4751 0.00000 314 8.5107 0.00000 315 8.5199 0.00000 316 8.5307 0.00000 317 8.5488 0.00000 318 8.5525 0.00000 319 8.5611 0.00000 320 8.6390 0.00000 321 8.6534 0.00000 322 8.7056 0.00000 323 8.7721 0.00000 324 8.7791 0.00000 325 8.8024 0.00000 326 8.8507 0.00000 327 8.9179 0.00000 328 8.9402 0.00000 329 8.9666 0.00000 330 9.0419 0.00000 331 9.0765 0.00000 332 9.1038 0.00000 333 9.1131 0.00000 334 9.1285 0.00000 335 9.1578 0.00000 336 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13.30775 6.02631 3.05289 0.008667 -0.013181 -0.030124 21.99660 3.14189 2.65716 -0.042504 0.053960 -0.062165 15.87693 3.14189 6.51947 0.042504 0.053960 0.062165 6.20545 4.87269 6.53923 0.042504 -0.053960 0.062165 12.32512 4.87269 2.67692 -0.042504 -0.053960 -0.062165 12.87255 0.00000 7.46157 0.087658 -0.000000 0.020141 5.65803 0.00000 1.75458 -0.087658 -0.000000 -0.020141 11.96801 0.00000 8.78785 -0.010304 -0.000000 0.046860 6.56256 0.00000 0.42830 0.010304 -0.000000 -0.046860 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6195656133 eV energy without entropy= -689.6195656133 energy(sigma->0) = -689.61956561 d Force = 0.2060361E-01[ 0.176E-01, 0.236E-01] d Energy = 0.2049892E-01 0.105E-03 d Force = 0.5348947E+01[ 0.537E+01, 0.533E+01] d Ewald = 0.8819104E+01-0.347E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020499 1 .order -0.020410 -0.023638 -0.017182 (g-gl).g = 0.144E+00 g.g = 0.144E+00 gl.gl = 0.112E+00 g(Force) = 0.143E+00 g(Stress)= 0.738E-03 ortho = 0.336E-04 gamma = 1.28204 trial = 0.16412 opt step = 0.51134 (harmonic = 0.60094) maximal distance =0.03638643 next E = -689.638585 (d E = -0.03952) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2144086E-01 (-0.1524247E+01) number of electron 560.0000043 magnetization augmentation part 35.0803768 magnetization free energy = -0.676639865795E+03 energy without entropy= -0.676639865795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.2622059E-01 (-0.3624269E-01) number of electron 560.0000043 magnetization augmentation part 35.1114199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 0.8628 free energy = -0.676666086384E+03 energy without entropy= -0.676666086384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.2670746E-02 (-0.8575790E-03) number of electron 560.0000043 magnetization augmentation part 35.1145425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 1.0410 1.7914 free energy = -0.676663415637E+03 energy without entropy= -0.676663415637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.5252191E-03 (-0.6146781E-03) number of electron 560.0000043 magnetization augmentation part 35.1110349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 2.2193 0.9574 0.9574 free energy = -0.676662890418E+03 energy without entropy= -0.676662890418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.4847907E-04 (-0.9198187E-04) number of electron 560.0000043 magnetization augmentation part 35.1093087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 2.4809 1.0568 1.0568 0.8521 free energy = -0.676662938897E+03 energy without entropy= -0.676662938897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1416093E-04 (-0.2790381E-04) number of electron 560.0000043 magnetization augmentation part 35.1094243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.5597 1.0510 1.0510 1.1188 1.1188 free energy = -0.676662953058E+03 energy without entropy= -0.676662953058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.3056834E-05 (-0.3670785E-05) number of electron 560.0000043 magnetization augmentation part 35.1094243 magnetization free energy = -0.676662950002E+03 energy without entropy= -0.676662950002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 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-0.022993 -0.000000 0.033663 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6413569461 eV energy without entropy= -689.6413569461 energy(sigma->0) = -689.64135695 d Force = 0.2374983E-01[ 0.102E-01, 0.373E-01] d Energy = 0.2179133E-01 0.196E-02 d Force = 0.1145333E+02[ 0.115E+02, 0.114E+02] d Ewald = 0.1881711E+02-0.736E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.5298110E-02 (-0.8495253E-01) number of electron 560.0000043 magnetization augmentation part 35.1006464 magnetization free energy = -0.676657654949E+03 energy without entropy= -0.676657654949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.1468388E-02 (-0.2019459E-02) number of electron 560.0000043 magnetization augmentation part 35.1078173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8738 0.8738 free energy = -0.676659123337E+03 energy without entropy= -0.676659123337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1574023E-03 (-0.4801756E-04) number of electron 560.0000043 magnetization augmentation part 35.1088956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 1.0510 1.7315 free energy = -0.676658965934E+03 energy without entropy= -0.676658965934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.2739885E-04 (-0.3212436E-04) number of electron 560.0000043 magnetization augmentation part 35.1081535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.2249 0.9739 0.9739 free energy = -0.676658938535E+03 energy without entropy= -0.676658938535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.5358423E-05 (-0.4713754E-05) number of electron 560.0000043 magnetization augmentation part 35.1081535 magnetization free energy = -0.676658943894E+03 energy without entropy= -0.676658943894E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9030 2 -34.9030 3 -34.7315 4 -34.7315 5 -34.4576 6 -34.4576 7 -34.4576 8 -34.4576 9 -38.5700 10 -39.1964 11 -38.4089 12 -38.4089 13 -38.2846 14 -38.2846 15 -38.2846 16 -38.2846 17 -94.6355 18 -94.6355 19 -94.6355 20 -94.6355 21 -94.5100 22 -94.5100 23 -94.5100 24 -94.5100 25 -93.7157 26 -93.7157 27 -93.3856 28 -93.3856 29 -92.9703 30 -92.9703 31 -92.9703 32 -92.9703 33 -74.0873 34 -74.0873 35 -74.0873 36 -74.0873 37 -74.1582 38 -74.1582 39 -74.1582 40 -74.1582 41 -74.1747 42 -74.1747 43 -74.1747 44 -74.1747 45 -74.2939 46 -74.2939 47 -74.2939 48 -74.2939 49 -74.2850 50 -74.2850 51 -74.2850 52 -74.2850 53 -74.2259 54 -74.2259 55 -74.2259 56 -74.2259 57 -74.3226 58 -74.3226 59 -74.3226 60 -74.3226 61 -73.8827 62 -73.8827 63 -73.8827 64 -73.8827 65 -75.4598 66 -75.4598 67 -74.8722 68 -74.8722 69 -74.8348 70 -74.8348 71 -74.8348 72 -74.8348 73 -74.3400 74 -74.3400 75 -74.3400 76 -74.3400 77 -74.6116 78 -74.6116 79 -74.6116 80 -74.6116 81 -74.6424 82 -74.6424 83 -74.6424 84 -74.6424 85 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0.114771 20.41460 4.24996 3.82247 0.084849 -0.144704 0.035575 17.45426 4.24996 5.32236 -0.084849 -0.144704 -0.035575 7.78202 3.75499 5.35015 -0.084849 0.144704 -0.035575 10.74236 3.75499 3.85025 0.084849 0.144704 0.035575 20.25037 5.13319 6.06737 0.104710 -0.036281 -0.095209 17.61849 5.13319 3.07745 -0.104710 -0.036281 0.095209 7.94624 2.87176 3.10524 -0.104710 0.036281 0.095209 10.57813 2.87176 6.09516 0.104710 0.036281 -0.095209 20.38258 6.64627 4.17445 -0.027806 0.161928 -0.066541 17.48629 6.64627 4.97038 0.027806 0.161928 0.066541 7.81404 1.35868 4.99816 0.027806 -0.161928 0.066541 10.71033 1.35868 4.20223 -0.027806 -0.161928 -0.066541 19.91620 1.37663 8.83892 0.030069 -0.018837 -0.023828 17.95266 1.37663 0.30591 -0.030069 -0.018837 0.023828 8.28042 6.62831 0.33369 -0.030069 0.018837 0.023828 10.24395 6.62831 8.86670 0.030069 0.018837 -0.023828 20.72699 2.94101 1.44499 0.090792 -0.071848 -0.034656 17.14188 2.94101 7.69984 -0.090792 -0.071848 0.034656 7.46963 5.06394 7.72762 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-0.030838 -0.000000 0.052790 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6421097587 eV energy without entropy= -689.6421097587 energy(sigma->0) = -689.64210976 d Force = 0.1593360E-02[ 0.789E-03, 0.240E-02] d Energy = 0.7528125E-03 0.841E-03 d Force = 0.2731780E+01[ 0.274E+01, 0.273E+01] d Ewald = 0.4472510E+01-0.174E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.5515796E-02 (-0.2977321E+00) number of electron 560.0000041 magnetization augmentation part 35.1021496 magnetization free energy = -0.676664454331E+03 energy without entropy= -0.676664454331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.6064937E-02 (-0.7103777E-02) number of electron 560.0000041 magnetization augmentation part 35.1088888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 0.9908 free energy = -0.676670519268E+03 energy without entropy= -0.676670519268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.4133652E-03 (-0.1587461E-03) number of electron 560.0000041 magnetization augmentation part 35.1101801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 1.0779 1.8034 free energy = -0.676670105903E+03 energy without entropy= -0.676670105903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.3358006E-04 (-0.8458865E-04) number of electron 560.0000041 magnetization augmentation part 35.1095215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 2.2811 1.0253 1.0253 free energy = -0.676670072323E+03 energy without entropy= -0.676670072323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1241859E-04 (-0.1378594E-04) number of electron 560.0000041 magnetization augmentation part 35.1093961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.4823 1.1093 1.1093 0.8224 free energy = -0.676670084742E+03 energy without entropy= -0.676670084742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6208 total energy-change (2. order) :-0.2535358E-05 (-0.2385646E-05) number of electron 560.0000041 magnetization augmentation part 35.1093961 magnetization free energy = -0.676670087277E+03 energy without entropy= -0.676670087277E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9005 2 -34.9005 3 -34.7272 4 -34.7272 5 -34.4547 6 -34.4547 7 -34.4547 8 -34.4547 9 -38.5583 10 -39.1979 11 -38.4045 12 -38.4045 13 -38.2899 14 -38.2899 15 -38.2899 16 -38.2899 17 -94.6427 18 -94.6428 19 -94.6427 20 -94.6428 21 -94.5067 22 -94.5067 23 -94.5067 24 -94.5067 25 -93.7150 26 -93.7150 27 -93.3796 28 -93.3796 29 -92.9689 30 -92.9689 31 -92.9689 32 -92.9689 33 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6.97707 -0.122018 0.000000 0.091598 9.67118 0.00000 6.62707 0.083004 0.000000 0.164197 8.85137 0.00000 2.57122 -0.083004 0.000000 -0.164197 3.46218 2.80673 6.03369 -0.027297 0.056121 -0.038822 15.06036 2.80673 3.16459 0.027297 0.056121 0.038822 24.73227 5.19629 3.13556 0.027297 -0.056121 0.038822 13.13410 5.19629 6.00466 -0.027297 -0.056121 -0.038822 19.74039 5.77418 1.45271 -0.036963 0.068997 -0.040627 18.12598 5.77418 7.68751 0.036963 0.068997 0.040627 8.45406 2.22885 7.71654 0.036963 -0.068997 0.040627 10.06848 2.22885 1.48175 -0.036963 -0.068997 -0.040627 19.20075 2.15956 6.10968 0.089189 0.050117 -0.003669 18.66562 2.15956 3.03053 -0.089189 0.050117 0.003669 8.99370 5.84347 3.05957 -0.089189 -0.050117 0.003669 9.52884 5.84347 6.13872 0.089189 -0.050117 -0.003669 3.51398 2.95647 3.15096 -0.061954 0.003543 -0.027164 15.00856 2.95647 6.04732 0.061954 0.003543 0.027164 24.68047 5.04656 6.01829 0.061954 -0.003543 0.027164 13.18589 5.04656 3.12193 -0.061954 -0.003543 -0.027164 11.94288 0.00000 7.80287 0.003349 -0.000000 0.011807 6.57966 0.00000 1.39541 -0.003349 0.000000 -0.011807 1.72058 0.00000 2.18967 -0.080525 0.000000 -0.058892 16.80196 0.00000 7.00862 0.080525 -0.000000 0.058892 0.53804 0.00000 3.18637 0.085228 0.000000 -0.089972 17.98451 0.00000 6.01191 -0.085228 0.000000 0.089972 10.59588 0.00000 7.04301 0.029734 -0.000000 -0.182913 7.92666 0.00000 2.15527 -0.029734 0.000000 0.182913 9.08943 0.00000 7.40816 -0.027692 0.000000 -0.002927 9.43311 0.00000 1.79013 0.027692 0.000000 0.002927 4.11339 2.45441 6.71205 0.061218 -0.017198 0.063707 14.40915 2.45441 2.48624 -0.061218 -0.017198 -0.063707 24.08107 5.54862 2.45720 -0.061218 0.017198 -0.063707 13.78530 5.54862 6.68302 0.061218 0.017198 0.063707 2.93424 2.02876 5.74398 -0.021940 -0.058314 -0.057346 15.58830 2.02876 3.45430 0.021940 -0.058314 0.057346 25.26022 5.97427 3.42527 0.021940 0.058314 0.057346 12.60615 5.97427 5.71495 -0.021940 0.058314 -0.057346 20.71323 5.84866 1.28000 0.085036 -0.043740 -0.023597 17.15314 5.84866 7.86022 -0.085036 -0.043740 0.023597 7.48123 2.15437 7.88926 -0.085036 0.043740 0.023597 11.04131 2.15437 1.30903 0.085036 0.043740 -0.023597 19.58577 6.33107 2.24526 0.067167 0.005125 0.058053 18.28060 6.33107 6.89495 -0.067167 0.005125 -0.058053 8.60869 1.67196 6.92399 -0.067167 -0.005125 -0.058053 9.91385 1.67196 2.27430 0.067167 -0.005125 0.058053 20.06432 1.76084 5.87183 -0.065869 0.013690 -0.060559 17.80205 1.76084 3.26839 0.065869 0.013690 0.060559 8.13013 6.24219 3.29742 0.065869 -0.013690 0.060559 10.39241 6.24219 5.90087 -0.065869 -0.013690 -0.060559 18.81599 1.55245 6.78167 0.039939 0.023973 -0.103586 19.05038 1.55245 2.35855 -0.039939 0.023973 0.103586 9.37847 6.45058 2.38758 -0.039939 -0.023973 0.103586 9.14408 6.45058 6.81070 0.039939 -0.023973 -0.103586 3.63648 1.98029 3.06565 0.010805 0.012383 -0.017240 14.88606 1.98029 6.13263 -0.010805 0.012383 0.017240 24.55797 6.02274 6.10360 -0.010805 -0.012383 0.017240 13.30839 6.02274 3.03662 0.010805 -0.012383 -0.017240 21.99809 3.13612 2.63437 0.010049 0.042003 -0.025424 15.86828 3.13612 6.50584 -0.010049 0.042003 0.025424 6.19636 4.86691 6.53488 -0.010049 -0.042003 0.025424 12.32618 4.86691 2.66341 0.010049 -0.042003 -0.025424 12.87708 0.00000 7.45540 -0.065882 -0.000000 0.132499 5.64546 0.00000 1.74288 0.065882 0.000000 -0.132499 11.95784 0.00000 8.78615 0.037624 0.000000 -0.041626 6.56470 0.00000 0.41214 -0.037624 0.000000 0.041626 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6595472546 eV energy without entropy= -689.6595472546 energy(sigma->0) = -689.65954725 d Force = 0.1802775E-01[ 0.146E-01, 0.214E-01] d Energy = 0.1743750E-01 0.590E-03 d Force = 0.4399829E+01[ 0.441E+01, 0.439E+01] d Ewald = 0.6198739E+01-0.180E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017437 1 .order -0.017397 -0.020668 -0.014126 (g-gl).g = 0.808E-01 g.g = 0.833E-01 gl.gl = 0.144E+00 g(Force) = 0.803E-01 g(Stress)= 0.299E-02 ortho =-0.108E-02 gamma = 0.56131 trial = 0.24995 opt step = 0.73647 (harmonic = 0.78967) maximal distance =0.03270633 next E = -689.673593 (d E = -0.03148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1820129E-01 (-0.1127925E+01) number of electron 560.0000033 magnetization augmentation part 35.0980989 magnetization free energy = -0.676651883453E+03 energy without entropy= -0.676651883453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.2288046E-01 (-0.2687418E-01) number of electron 560.0000033 magnetization augmentation part 35.1115983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 0.9910 free energy = -0.676674763918E+03 energy without entropy= -0.676674763918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1567027E-02 (-0.5998739E-03) number of electron 560.0000033 magnetization augmentation part 35.1135474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 1.0738 1.8120 free energy = -0.676673196891E+03 energy without entropy= -0.676673196891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) : 0.1487362E-03 (-0.3247255E-03) number of electron 560.0000033 magnetization augmentation part 35.1122142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 2.2705 1.0196 1.0196 free energy = -0.676673048155E+03 energy without entropy= -0.676673048155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.3851851E-04 (-0.5343522E-04) number of electron 560.0000033 magnetization augmentation part 35.1119819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.4785 1.1086 1.1086 0.8226 free energy = -0.676673086673E+03 energy without entropy= -0.676673086673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.7829542E-05 (-0.9832736E-05) number of electron 560.0000033 magnetization augmentation part 35.1119819 magnetization free energy = -0.676673094503E+03 energy without entropy= -0.676673094503E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8957 2 -34.8957 3 -34.7180 4 -34.7180 5 -34.4492 6 -34.4492 7 -34.4492 8 -34.4492 9 -38.5373 10 -39.1996 11 -38.3957 12 -38.3957 13 -38.3009 14 -38.3009 15 -38.3009 16 -38.3009 17 -94.6583 18 -94.6584 19 -94.6583 20 -94.6584 21 -94.5004 22 -94.5004 23 -94.5004 24 -94.5004 25 -93.7138 26 -93.7138 27 -93.3680 28 -93.3680 29 -92.9661 30 -92.9661 31 -92.9661 32 -92.9661 33 -74.0828 34 -74.0828 35 -74.0828 36 -74.0828 37 -74.1544 38 -74.1544 39 -74.1544 40 -74.1544 41 -74.2442 42 -74.2442 43 -74.2442 44 -74.2442 45 -74.3134 46 -74.3134 47 -74.3134 48 -74.3134 49 -74.2724 50 -74.2724 51 -74.2724 52 -74.2724 53 -74.2458 54 -74.2458 55 -74.2458 56 -74.2458 57 -74.3095 58 -74.3095 59 -74.3095 60 -74.3095 61 -73.8492 62 -73.8492 63 -73.8492 64 -73.8492 65 -75.4123 66 -75.4123 67 -74.8414 68 -74.8414 69 -74.8253 70 -74.8253 71 -74.8253 72 -74.8253 73 -74.3327 74 -74.3327 75 -74.3327 76 -74.3327 77 -74.6253 78 -74.6253 79 -74.6253 80 -74.6253 81 -74.6272 82 -74.6272 83 -74.6272 84 -74.6272 85 -74.8872 86 -74.8872 87 -38.5488 88 -38.5488 89 -39.1178 90 -39.1178 91 -37.6412 92 -37.6412 93 -38.9939 94 -38.9939 95 -37.9204 96 -37.9204 97 -37.9204 98 -37.9204 99 -38.5159 100 -38.5159 101 -38.5159 102 -38.5159 103 -37.6284 104 -37.6283 105 -37.6284 106 -37.6283 107 -38.1264 108 -38.1264 109 -38.1264 110 -38.1264 111 -38.2875 112 -38.2874 113 -38.2875 114 -38.2874 115 -38.3051 116 -38.3049 117 -38.3051 118 -38.3049 119 -38.1933 120 -38.1934 121 -38.1933 122 -38.1934 123 -37.8222 124 -37.8221 125 -37.8222 126 -37.8221 127 -38.2849 128 -38.2849 129 -38.4532 130 -38.4532 E-fermi : 0.0765 XC(G=0): -8.8526 alpha+bet : -8.2277 Fermi energy: 0.0765137390 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6323 2.00000 2 -27.6323 2.00000 3 -27.4676 2.00000 4 -27.4675 2.00000 5 -27.1994 2.00000 6 -27.1993 2.00000 7 -27.1918 2.00000 8 -27.1916 2.00000 9 -23.1814 2.00000 10 -23.1685 2.00000 11 -23.1105 2.00000 12 -23.1064 2.00000 13 -23.0369 2.00000 14 -23.0287 2.00000 15 -22.9713 2.00000 16 -22.9648 2.00000 17 -20.1427 2.00000 18 -20.1309 2.00000 19 -19.8534 2.00000 20 -19.8363 2.00000 21 -19.5691 2.00000 22 -19.5638 2.00000 23 -19.4810 2.00000 24 -19.4802 2.00000 25 -19.4120 2.00000 26 -19.3934 2.00000 27 -19.3865 2.00000 28 -19.3599 2.00000 29 -19.3500 2.00000 30 -19.3454 2.00000 31 -19.3065 2.00000 32 -19.2894 2.00000 33 -19.2706 2.00000 34 -19.2532 2.00000 35 -19.1706 2.00000 36 -19.1371 2.00000 37 -19.0404 2.00000 38 -19.0390 2.00000 39 -18.9620 2.00000 40 -18.9601 2.00000 41 -18.9150 2.00000 42 -18.9064 2.00000 43 -18.9050 2.00000 44 -18.8803 2.00000 45 -18.8635 2.00000 46 -18.8612 2.00000 47 -18.8612 2.00000 48 -18.8394 2.00000 49 -18.8333 2.00000 50 -18.8055 2.00000 51 -18.7957 2.00000 52 -18.7951 2.00000 53 -18.7794 2.00000 54 -18.7516 2.00000 55 -18.7463 2.00000 56 -18.7445 2.00000 57 -18.7396 2.00000 58 -18.7333 2.00000 59 -18.6569 2.00000 60 -18.6346 2.00000 61 -18.6004 2.00000 62 -18.5812 2.00000 63 -13.4392 2.00000 64 -13.4374 2.00000 65 -12.9649 2.00000 66 -12.9646 2.00000 67 -12.7763 2.00000 68 -12.7738 2.00000 69 -12.6350 2.00000 70 -12.6344 2.00000 71 -11.1752 2.00000 72 -11.1751 2.00000 73 -11.1465 2.00000 74 -11.1431 2.00000 75 -11.1142 2.00000 76 -11.1139 2.00000 77 -11.0142 2.00000 78 -11.0138 2.00000 79 -10.9812 2.00000 80 -10.9766 2.00000 81 -10.9700 2.00000 82 -10.9683 2.00000 83 -10.8146 2.00000 84 -10.8059 2.00000 85 -10.7703 2.00000 86 -10.7634 2.00000 87 -10.7350 2.00000 88 -10.7322 2.00000 89 -10.7145 2.00000 90 -10.7144 2.00000 91 -10.7099 2.00000 92 -10.7095 2.00000 93 -10.7001 2.00000 94 -10.6997 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2.00000 145 -5.7885 2.00000 146 -5.7803 2.00000 147 -5.5822 2.00000 148 -5.5385 2.00000 149 -5.2796 2.00000 150 -5.2573 2.00000 151 -5.0734 2.00000 152 -5.0259 2.00000 153 -5.0255 2.00000 154 -4.9933 2.00000 155 -4.6922 2.00000 156 -4.6146 2.00000 157 -4.5752 2.00000 158 -4.4242 2.00000 159 -4.3157 2.00000 160 -4.3045 2.00000 161 -4.2457 2.00000 162 -4.1741 2.00000 163 -4.1286 2.00000 164 -3.9815 2.00000 165 -3.9585 2.00000 166 -3.9236 2.00000 167 -3.7889 2.00000 168 -3.7515 2.00000 169 -3.6229 2.00000 170 -3.4472 2.00000 171 -3.4368 2.00000 172 -3.4298 2.00000 173 -3.3116 2.00000 174 -3.2884 2.00000 175 -3.2630 2.00000 176 -3.2627 2.00000 177 -3.2406 2.00000 178 -3.2047 2.00000 179 -3.1867 2.00000 180 -3.1749 2.00000 181 -3.1585 2.00000 182 -3.0937 2.00000 183 -3.0609 2.00000 184 -3.0535 2.00000 185 -3.0476 2.00000 186 -3.0050 2.00000 187 -2.9599 2.00000 188 -2.9156 2.00000 189 -2.8947 2.00000 190 -2.8596 2.00000 191 -2.8042 2.00000 192 -2.7818 2.00000 193 -2.7801 2.00000 194 -2.7480 2.00000 195 -2.7197 2.00000 196 -2.6925 2.00000 197 -2.6835 2.00000 198 -2.5853 2.00000 199 -2.5674 2.00000 200 -2.5475 2.00000 201 -2.5215 2.00000 202 -2.4602 2.00000 203 -2.3731 2.00000 204 -2.3587 2.00000 205 -2.3545 2.00000 206 -2.3366 2.00000 207 -2.3195 2.00000 208 -2.2728 2.00000 209 -2.2384 2.00000 210 -2.1993 2.00000 211 -2.1495 2.00000 212 -2.0946 2.00000 213 -2.0531 2.00000 214 -2.0150 2.00000 215 -2.0112 2.00000 216 -1.9859 2.00000 217 -1.9276 2.00000 218 -1.9086 2.00000 219 -1.7692 2.00000 220 -1.7481 2.00000 221 -1.7045 2.00000 222 -1.6965 2.00000 223 -1.6235 2.00000 224 -1.5814 2.00000 225 -1.5615 2.00000 226 -1.5340 2.00000 227 -1.5177 2.00000 228 -1.5117 2.00000 229 -1.4369 2.00000 230 -1.3951 2.00000 231 -1.3711 2.00000 232 -1.3639 2.00000 233 -1.3325 2.00000 234 -1.3302 2.00000 235 -1.2288 2.00000 236 -1.2156 2.00000 237 -1.2064 2.00000 238 -1.1798 2.00000 239 -1.1642 2.00000 240 -1.1256 2.00000 241 -1.1110 2.00000 242 -1.0535 2.00000 243 -1.0500 2.00000 244 -1.0474 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0.422E-03 ----------------------------------------------------------------------------------------------- -.247E-10 -.132E-10 -.134E-09 0.533E-13 -.967E-13 0.171E-12 0.115E-13 -.711E-14 -.160E-13 -.263E-11 -.148E-10 0.870E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17333 0.00000 3.89399 -0.062508 0.000000 0.002729 5.34564 0.00000 5.30019 0.062508 0.000000 -0.002729 2.93324 0.00000 8.50703 0.038994 0.000000 0.007104 15.58573 0.00000 0.68716 -0.038994 0.000000 -0.007104 22.40256 4.98986 7.75425 0.049225 0.000715 0.006481 15.45895 4.98986 1.37699 -0.049225 0.000715 -0.006481 5.78768 3.00944 1.40846 -0.049225 -0.000715 -0.006481 12.73130 3.00944 7.78572 0.049225 -0.000715 0.006481 9.25949 0.00000 4.59709 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.42385 3.99965 4.61283 -0.000000 0.000000 0.000000 14.09512 3.99965 4.58136 -0.000000 0.000000 0.000000 19.13342 3.99059 2.24197 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2.65916 0.011370 -0.034273 -0.018827 12.87853 0.00000 7.45778 -0.068545 0.000000 0.152950 5.64044 0.00000 1.73641 0.068545 0.000000 -0.152950 11.95428 0.00000 8.78747 0.050754 0.000000 -0.020400 6.56470 0.00000 0.40671 -0.050754 0.000000 0.020400 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6747900595 eV energy without entropy= -689.6747900595 energy(sigma->0) = -689.67479006 d Force = 0.1562925E-01[ 0.277E-02, 0.285E-01] d Energy = 0.1524280E-01 0.386E-03 d Force = 0.8638832E+01[ 0.869E+01, 0.859E+01] d Ewald = 0.1215451E+02-0.352E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1098424E-01 (-0.2827491E+00) number of electron 560.0000024 magnetization augmentation part 35.1099739 magnetization free energy = -0.676684070915E+03 energy without entropy= -0.676684070915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.5686335E-02 (-0.6546641E-02) number of electron 560.0000024 magnetization augmentation part 35.1098877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 0.9707 free energy = -0.676689757251E+03 energy without entropy= -0.676689757251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.3664043E-03 (-0.1355915E-03) number of electron 560.0000024 magnetization augmentation part 35.1108610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 1.0825 1.7139 free energy = -0.676689390846E+03 energy without entropy= -0.676689390846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.5465650E-04 (-0.8470684E-04) number of electron 560.0000024 magnetization augmentation part 35.1114993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 2.1043 0.9979 0.9979 free energy = -0.676689336190E+03 energy without entropy= -0.676689336190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.7457318E-05 (-0.1368726E-04) number of electron 560.0000024 magnetization augmentation part 35.1111904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 2.3922 1.0925 1.0925 0.8235 free energy = -0.676689343647E+03 energy without entropy= -0.676689343647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.3087975E-05 (-0.3240505E-05) number of electron 560.0000024 magnetization augmentation part 35.1111904 magnetization free energy = -0.676689346735E+03 energy without entropy= -0.676689346735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8976 2 -34.8976 3 -34.7203 4 -34.7203 5 -34.4465 6 -34.4465 7 -34.4465 8 -34.4465 9 -38.5378 10 -39.2066 11 -38.3938 12 -38.3938 13 -38.3046 14 -38.3046 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energy: 3113780 Edisp (eV): -13.00462 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1205.96541 1205.96541 1205.96541 Ewald -5552.82352 -8174.00767 -7991.12426 -0.00000 -0.00000 366.20116 Hartree 5569.08578 3877.78984 4082.53240 -0.00003 0.00013 323.07952 E(xc) -2512.10135 -2517.50779 -2516.59371 0.00024 0.00001 0.76478 Local -8312.29301 -4213.25989 -4544.90593 0.00195 -0.00013 -705.10148 n-local -692.13512 -701.38760 -702.06696 0.00695 -0.00010 -2.12979 augment 154.00458 166.90026 162.29135 0.00038 -0.00054 2.09486 Kinetic 10153.40509 10368.85951 10319.97543 0.00425 0.00023 15.21931 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.90369 -13.53311 -13.65215 -0.00000 0.00000 0.41613 ------------------------------------------------------------------------------------- Total 0.20417 -0.18104 2.42157 0.00000 0.00000 0.54448 in kB 0.22847 -0.20258 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-0.005253 0.057876 -0.020691 3.63744 1.97566 3.06218 -0.005194 0.034243 -0.013306 14.87934 1.97566 6.13221 0.005194 0.034243 0.013306 24.54993 6.02200 6.09979 0.005194 -0.034243 0.013306 13.30803 6.02200 3.02976 -0.005194 -0.034243 -0.013306 21.99666 3.13460 2.62536 -0.007741 0.028657 -0.030529 15.86130 3.13460 6.50419 0.007741 0.028657 0.030529 6.19071 4.86306 6.53661 0.007741 -0.028657 0.030529 12.32607 4.86306 2.65777 -0.007741 -0.028657 -0.030529 12.87833 0.00000 7.46180 -0.040276 -0.000000 0.144457 5.63845 0.00000 1.73258 0.040276 -0.000000 -0.144457 11.95274 0.00000 8.78984 0.049476 -0.000000 -0.025985 6.56404 0.00000 0.40454 -0.049476 -0.000000 0.025985 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6939657373 eV energy without entropy= -689.6939657373 energy(sigma->0) = -689.69396574 d Force = 0.1857627E-01[ 0.160E-01, 0.212E-01] d Energy = 0.1917568E-01-0.599E-03 d Force = 0.1908423E+01[ 0.193E+01, 0.189E+01] d Ewald = 0.2167452E+01-0.259E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019176 1 .order -0.019093 -0.021759 -0.016427 (g-gl).g = 0.114E+00 g.g = 0.123E+00 gl.gl = 0.833E-01 g(Force) = 0.119E+00 g(Stress)= 0.370E-02 ortho = 0.559E-02 gamma = 1.37138 trial = 0.16667 opt step = 0.55777 (harmonic = 0.68017) maximal distance =0.03594374 next E = -689.714312 (d E = -0.03952) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1128515E-01 (-0.1553596E+01) number of electron 559.9999999 magnetization augmentation part 35.1071632 magnetization free energy = -0.676678058494E+03 energy without entropy= -0.676678058494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.3101642E-01 (-0.3577908E-01) number of electron 559.9999999 magnetization augmentation part 35.1074688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9709 0.9709 free energy = -0.676709074909E+03 energy without entropy= -0.676709074909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.2081493E-02 (-0.7361857E-03) number of electron 559.9999999 magnetization augmentation part 35.1088297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 1.0840 1.7141 free energy = -0.676706993416E+03 energy without entropy= -0.676706993416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3130491E-03 (-0.4679632E-03) number of electron 559.9999999 magnetization augmentation part 35.1100488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.1024 1.0035 1.0035 free energy = -0.676706680367E+03 energy without entropy= -0.676706680367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3803855E-04 (-0.7513752E-04) number of electron 559.9999999 magnetization augmentation part 35.1092313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.3812 1.0920 1.0920 0.8242 free energy = -0.676706718406E+03 energy without entropy= -0.676706718406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.1616955E-04 (-0.1702099E-04) number of electron 559.9999999 magnetization augmentation part 35.1088859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.4769 1.1475 1.1475 0.8820 0.8820 free energy = -0.676706734575E+03 energy without entropy= -0.676706734575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.4138499E-05 (-0.1261455E-05) number of electron 559.9999999 magnetization augmentation part 35.1088859 magnetization free energy = -0.676706730437E+03 energy without entropy= -0.676706730437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9035 2 -34.9035 3 -34.7292 4 -34.7292 5 -34.4416 6 -34.4416 7 -34.4416 8 -34.4416 9 -38.5362 10 -39.2243 11 -38.3895 12 -38.3895 13 -38.3106 14 -38.3106 15 -38.3106 16 -38.3106 17 -94.6632 18 -94.6633 19 -94.6632 20 -94.6633 21 -94.4949 22 -94.4949 23 -94.4949 24 -94.4949 25 -93.7070 26 -93.7070 27 -93.3860 28 -93.3860 29 -92.9712 30 -92.9712 31 -92.9712 32 -92.9712 33 -74.0654 34 -74.0654 35 -74.0654 36 -74.0654 37 -74.1959 38 -74.1959 39 -74.1959 40 -74.1959 41 -74.2070 42 -74.2070 43 -74.2070 44 -74.2070 45 -74.3574 46 -74.3574 47 -74.3574 48 -74.3574 49 -74.2852 50 -74.2852 51 -74.2852 52 -74.2852 53 -74.1997 54 -74.1997 55 -74.1997 56 -74.1997 57 -74.2961 58 -74.2961 59 -74.2961 60 -74.2961 61 -73.8807 62 -73.8807 63 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0.162E-12 -.128E-12 0.151E-13 -.888E-15 -.142E-13 0.582E-11 0.473E-11 0.884E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16366 0.00000 3.89456 -0.048018 -0.000000 0.003340 5.34797 0.00000 5.30029 0.048018 -0.000000 -0.003340 2.92768 0.00000 8.50444 0.026984 -0.000000 0.006045 15.58395 0.00000 0.69041 -0.026984 -0.000000 -0.006045 22.40087 4.99042 7.75254 0.025986 -0.001763 -0.010233 15.44876 4.99042 1.37305 -0.025986 -0.001763 0.010233 5.77976 3.00340 1.40768 -0.025986 0.001763 0.010233 12.73187 3.00340 7.78717 0.025986 0.001763 -0.010233 9.25581 0.00000 4.59743 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.42132 3.99691 4.61474 0.000000 -0.000000 -0.000000 14.09031 3.99691 4.58011 0.000000 -0.000000 -0.000000 19.12813 3.98620 2.24235 -0.016502 0.004648 -0.003036 18.72150 3.98620 6.88324 0.016502 0.004648 0.003036 9.05250 4.00762 6.91787 0.016502 -0.004648 0.003036 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0.00000 1.72360 -0.025768 -0.000000 -0.124863 11.94912 0.00000 8.79540 0.046521 -0.000000 -0.039334 6.56251 0.00000 0.39945 -0.046521 -0.000000 0.039334 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7180942013 eV energy without entropy= -689.7180942013 energy(sigma->0) = -689.71809420 d Force = 0.2330161E-01[ 0.909E-02, 0.375E-01] d Energy = 0.2412846E-01-0.827E-03 d Force = 0.4611590E+01[ 0.471E+01, 0.452E+01] d Ewald = 0.5223138E+01-0.612E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3430058E-02 (-0.1562555E+00) number of electron 559.9999992 magnetization augmentation part 35.1067302 magnetization free energy = -0.676703304517E+03 energy without entropy= -0.676703304517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.3138263E-02 (-0.3618537E-02) number of electron 559.9999992 magnetization augmentation part 35.1067656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 0.9625 free energy = -0.676706442781E+03 energy without entropy= -0.676706442781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.2139805E-03 (-0.7536981E-04) number of electron 559.9999992 magnetization augmentation part 35.1076108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 1.0835 1.7036 free energy = -0.676706228800E+03 energy without entropy= -0.676706228800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3470600E-04 (-0.4783301E-04) number of electron 559.9999992 magnetization augmentation part 35.1080900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 2.1061 0.9998 0.9998 free energy = -0.676706194094E+03 energy without entropy= -0.676706194094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4044748E-05 (-0.7817089E-05) number of electron 559.9999992 magnetization augmentation part 35.1080900 magnetization free energy = -0.676706198139E+03 energy without entropy= -0.676706198139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9055 2 -34.9055 3 -34.7322 4 -34.7322 5 -34.4398 6 -34.4398 7 -34.4398 8 -34.4398 9 -38.5355 10 -39.2300 11 -38.3880 12 -38.3880 13 -38.3124 14 -38.3124 15 -38.3124 16 -38.3124 17 -94.6642 18 -94.6642 19 -94.6642 20 -94.6642 21 -94.4937 22 -94.4937 23 -94.4937 24 -94.4937 25 -93.7055 26 -93.7055 27 -93.3906 28 -93.3906 29 -92.9723 30 -92.9723 31 -92.9723 32 -92.9723 33 -74.0614 34 -74.0614 35 -74.0614 36 -74.0614 37 -74.2049 38 -74.2049 39 -74.2049 40 -74.2049 41 -74.1982 42 -74.1982 43 -74.1982 44 -74.1982 45 -74.3668 46 -74.3668 47 -74.3668 48 -74.3668 49 -74.2885 50 -74.2885 51 -74.2885 52 -74.2885 53 -74.1895 54 -74.1895 55 -74.1895 56 -74.1895 57 -74.2934 58 -74.2934 59 -74.2934 60 -74.2934 61 -73.8879 62 -73.8879 63 -73.8879 64 -73.8879 65 -75.3838 66 -75.3838 67 -74.7852 68 -74.7852 69 -74.7982 70 -74.7982 71 -74.7982 72 -74.7982 73 -74.3217 74 -74.3217 75 -74.3217 76 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20.41246 4.21715 3.82032 -0.069319 0.039354 -0.027318 17.43453 4.21715 5.30401 0.069319 0.039354 0.027318 7.76604 3.77545 5.33935 0.069319 -0.039354 0.027318 10.74396 3.77545 3.85565 -0.069319 -0.039354 -0.027318 20.24407 5.11101 6.05819 -0.046598 0.074862 -0.149514 17.60291 5.11101 3.06614 0.046598 0.074862 0.149514 7.93442 2.88159 3.10148 0.046598 -0.074862 0.149514 10.57558 2.88159 6.09352 -0.046598 -0.074862 -0.149514 20.36069 6.63514 4.15422 -0.023377 -0.168566 -0.026396 17.48630 6.63514 4.97011 0.023377 -0.168566 0.026396 7.81780 1.35746 5.00544 0.023377 0.168566 0.026396 10.69219 1.35746 4.18956 -0.023377 0.168566 -0.026396 19.89892 1.37968 8.83653 0.063777 -0.035381 -0.031179 17.94807 1.37968 0.28780 -0.063777 -0.035381 0.031179 8.27957 6.61292 0.32314 -0.063777 0.035381 0.031179 10.23042 6.61292 8.87186 0.063777 0.035381 -0.031179 20.73050 2.94799 1.43005 0.023467 -0.093986 0.000625 17.11648 2.94799 7.69428 -0.023467 -0.093986 -0.000625 7.44799 5.04462 7.72961 -0.023467 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0.043578 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7196606378 eV energy without entropy= -689.7196606378 energy(sigma->0) = -689.71966064 d Force = 0.1511142E-02[ 0.142E-03, 0.288E-02] d Energy = 0.1566436E-02-0.553E-04 d Force = 0.1502225E+01[ 0.151E+01, 0.149E+01] d Ewald = 0.1696175E+01-0.194E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.7490889E-02 (-0.6265650E+00) number of electron 559.9999973 magnetization augmentation part 35.1087094 magnetization free energy = -0.676713684983E+03 energy without entropy= -0.676713684983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.1209888E-01 (-0.1383998E-01) number of electron 559.9999973 magnetization augmentation part 35.1038008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 0.9448 free energy = -0.676725783866E+03 energy without entropy= -0.676725783866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.6964409E-03 (-0.2510750E-03) number of electron 559.9999973 magnetization augmentation part 35.1040642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5923 1.0225 2.1622 free energy = -0.676725087425E+03 energy without entropy= -0.676725087425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.8156719E-04 (-0.2285603E-03) number of electron 559.9999973 magnetization augmentation part 35.1057033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.3261 0.9391 0.9391 free energy = -0.676725005858E+03 energy without entropy= -0.676725005858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.5130889E-05 (-0.3903558E-04) number of electron 559.9999973 magnetization augmentation part 35.1055111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.4713 1.0430 1.0430 0.8220 free energy = -0.676725010989E+03 energy without entropy= -0.676725010989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.6942879E-05 (-0.1083407E-04) number of electron 559.9999973 magnetization augmentation part 35.1051132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.4477 1.0916 1.0916 0.9692 0.9692 free energy = -0.676725004046E+03 energy without entropy= -0.676725004046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.3446425E-05 (-0.1042017E-05) number of electron 559.9999973 magnetization augmentation part 35.1051132 magnetization free energy = -0.676725000600E+03 energy without entropy= -0.676725000600E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9112 2 -34.9112 3 -34.7301 4 -34.7301 5 -34.4377 6 -34.4377 7 -34.4377 8 -34.4377 9 -38.5323 10 -39.2420 11 -38.3936 12 -38.3937 13 -38.3267 14 -38.3267 15 -38.3267 16 -38.3267 17 -94.6635 18 -94.6635 19 -94.6635 20 -94.6635 21 -94.4975 22 -94.4975 23 -94.4975 24 -94.4975 25 -93.7121 26 -93.7121 27 -93.4002 28 -93.4002 29 -92.9669 30 -92.9669 31 -92.9669 32 -92.9669 33 -74.0703 34 -74.0703 35 -74.0703 36 -74.0703 37 -74.1963 38 -74.1963 39 -74.1963 40 -74.1963 41 -74.2040 42 -74.2040 43 -74.2040 44 -74.2040 45 -74.3755 46 -74.3755 47 -74.3755 48 -74.3755 49 -74.2941 50 -74.2942 51 -74.2941 52 -74.2942 53 -74.2005 54 -74.2005 55 -74.2005 56 -74.2005 57 -74.2967 58 -74.2967 59 -74.2967 60 -74.2967 61 -73.8734 62 -73.8734 63 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11.95038 0.00000 8.80204 0.026791 0.000000 -0.011999 6.56226 0.00000 0.39581 -0.026791 0.000000 0.011999 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7405193347 eV energy without entropy= -689.7405193347 energy(sigma->0) = -689.74051933 d Force = 0.1964824E-01[ 0.142E-01, 0.251E-01] d Energy = 0.2085870E-01-0.121E-02 d Force = 0.1767414E+01[ 0.181E+01, 0.172E+01] d Ewald = 0.1406707E+01 0.361E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020859 1 .order -0.020842 -0.026297 -0.015387 (g-gl).g = 0.121E+00 g.g = 0.101E+00 gl.gl = 0.123E+00 g(Force) = 0.962E-01 g(Stress)= 0.473E-02 ortho = 0.103E-02 gamma = 0.98647 trial = 0.25791 opt step = 0.62166 (harmonic = 0.62166) maximal distance =0.04319947 next E = -689.751353 (d E = -0.03169) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1433257E-01 (-0.1246343E+01) number of electron 559.9999954 magnetization augmentation part 35.1058239 magnetization free energy = -0.676710671478E+03 energy without entropy= -0.676710671478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.2401749E-01 (-0.2746241E-01) number of electron 559.9999953 magnetization augmentation part 35.0992435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.676734688969E+03 energy without entropy= -0.676734688969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.1403410E-02 (-0.5094041E-03) number of electron 559.9999953 magnetization augmentation part 35.0993413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5880 1.0211 2.1549 free energy = -0.676733285559E+03 energy without entropy= -0.676733285559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.1870549E-03 (-0.4575989E-03) number of electron 559.9999953 magnetization augmentation part 35.1014173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 2.3235 0.9300 0.9300 free energy = -0.676733098504E+03 energy without entropy= -0.676733098504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1331831E-04 (-0.7844992E-04) number of electron 559.9999953 magnetization augmentation part 35.1012353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 2.4622 1.0333 1.0333 0.8174 free energy = -0.676733111823E+03 energy without entropy= -0.676733111823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1472513E-04 (-0.2215895E-04) number of electron 559.9999953 magnetization augmentation part 35.1006916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 2.4447 1.0933 1.0933 0.9567 0.9567 free energy = -0.676733097098E+03 energy without entropy= -0.676733097098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) : 0.6418595E-05 (-0.2438487E-05) number of electron 559.9999953 magnetization augmentation part 35.1006916 magnetization free energy = -0.676733090679E+03 energy without entropy= -0.676733090679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9191 2 -34.9191 3 -34.7264 4 -34.7264 5 -34.4348 6 -34.4348 7 -34.4348 8 -34.4348 9 -38.5281 10 -39.2582 11 -38.4019 12 -38.4019 13 -38.3467 14 -38.3467 15 -38.3467 16 -38.3467 17 -94.6626 18 -94.6626 19 -94.6626 20 -94.6626 21 -94.5028 22 -94.5028 23 -94.5028 24 -94.5028 25 -93.7214 26 -93.7214 27 -93.4139 28 -93.4139 29 -92.9594 30 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0.00000 282 6.0394 0.00000 283 6.2547 0.00000 284 6.6475 0.00000 285 6.7775 0.00000 286 6.9896 0.00000 287 7.0216 0.00000 288 7.0706 0.00000 289 7.1499 0.00000 290 7.2153 0.00000 291 7.3855 0.00000 292 7.3896 0.00000 293 7.4351 0.00000 294 7.5199 0.00000 295 7.5861 0.00000 296 7.6791 0.00000 297 7.7407 0.00000 298 7.8040 0.00000 299 7.8492 0.00000 300 7.8835 0.00000 301 7.9758 0.00000 302 8.0339 0.00000 303 8.1055 0.00000 304 8.1469 0.00000 305 8.1568 0.00000 306 8.1878 0.00000 307 8.2890 0.00000 308 8.2916 0.00000 309 8.3017 0.00000 310 8.3578 0.00000 311 8.3635 0.00000 312 8.4203 0.00000 313 8.4681 0.00000 314 8.4901 0.00000 315 8.5142 0.00000 316 8.5296 0.00000 317 8.5670 0.00000 318 8.5688 0.00000 319 8.5837 0.00000 320 8.6273 0.00000 321 8.6318 0.00000 322 8.6798 0.00000 323 8.7685 0.00000 324 8.7851 0.00000 325 8.7975 0.00000 326 8.8153 0.00000 327 8.8823 0.00000 328 8.9418 0.00000 329 8.9528 0.00000 330 9.0182 0.00000 331 9.0659 0.00000 332 9.0822 0.00000 333 9.1045 0.00000 334 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24.54695 6.01661 6.10751 0.028474 0.016172 0.015782 13.31390 6.01661 3.02188 -0.028474 0.016172 -0.015782 22.00328 3.13217 2.61379 0.059619 -0.033966 0.009271 15.85757 3.13217 6.51560 -0.059619 -0.033966 -0.009271 6.18532 4.85189 6.55184 -0.059619 0.033966 -0.009271 12.33103 4.85189 2.65003 0.059619 0.033966 0.009271 12.88864 0.00000 7.49704 0.013467 0.000000 0.096892 5.62771 0.00000 1.70482 -0.013467 0.000000 -0.096892 11.95376 0.00000 8.80892 0.000405 -0.000000 0.033407 6.56259 0.00000 0.39295 -0.000405 0.000000 -0.033407 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7514371526 eV energy without entropy= -689.7514371526 energy(sigma->0) = -689.75143715 d Force = 0.9146734E-02[-0.171E-02, 0.200E-01] d Energy = 0.1091782E-01-0.177E-02 d Force = 0.2637919E+01[ 0.272E+01, 0.255E+01] d Ewald = 0.2145445E+01 0.492E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.6438399E-02 (-0.6993344E+00) number of electron 559.9999951 magnetization augmentation part 35.1055070 magnetization free energy = -0.676739535497E+03 energy without entropy= -0.676739535497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.1274381E-01 (-0.1558303E-01) number of electron 559.9999951 magnetization augmentation part 35.1038865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 0.9864 free energy = -0.676752279306E+03 energy without entropy= -0.676752279306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.8167892E-03 (-0.4025393E-03) number of electron 559.9999951 magnetization augmentation part 35.1026269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 1.1228 1.5692 free energy = -0.676751462516E+03 energy without entropy= -0.676751462516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1555379E-03 (-0.1675922E-03) number of electron 559.9999951 magnetization augmentation part 35.1035926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.2344 0.9842 0.9842 free energy = -0.676751306978E+03 energy without entropy= -0.676751306978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1839187E-04 (-0.2483682E-04) number of electron 559.9999951 magnetization augmentation part 35.1035539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.4548 1.0912 1.0912 0.8454 free energy = -0.676751325370E+03 energy without entropy= -0.676751325370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5085298E-05 (-0.9474724E-05) number of electron 559.9999951 magnetization augmentation part 35.1035539 magnetization free energy = -0.676751330456E+03 energy without entropy= -0.676751330456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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----------------------------------------------------------------------------------- 13.15833 0.00000 3.90237 -0.028063 0.000000 -0.012940 5.36215 0.00000 5.30433 0.028063 0.000000 0.012940 2.92526 0.00000 8.50387 -0.003783 0.000000 -0.008097 15.59522 0.00000 0.70282 0.003783 0.000000 0.008097 22.42409 4.98769 7.76041 -0.011820 -0.016818 -0.019838 15.44523 4.98769 1.37371 0.011820 -0.016818 0.019838 5.77081 2.99076 1.41000 0.011820 0.016818 0.019838 12.74967 2.99076 7.79670 -0.011820 0.016818 -0.019838 9.26024 0.00000 4.60335 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.42303 3.98922 4.62149 -0.000000 0.000000 -0.000000 14.09745 3.98922 4.58521 -0.000000 0.000000 -0.000000 19.13789 3.97701 2.25015 0.019666 0.058449 -0.079765 18.73143 3.97701 6.88397 -0.019666 0.058449 0.079765 9.05701 4.00143 6.92026 -0.019666 -0.058449 0.079765 9.46347 4.00143 2.28644 0.019666 -0.058449 -0.079765 20.81507 5.30546 4.71208 0.054070 -0.064809 -0.045120 17.05426 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17.80362 1.76426 3.33865 0.065787 0.028734 0.036373 8.12920 6.21419 3.37493 0.065787 -0.028734 0.036373 10.39129 6.21419 5.83176 -0.065787 -0.028734 -0.036373 18.88864 1.51137 6.78883 -0.000719 0.028354 -0.089587 18.98069 1.51137 2.34529 0.000719 0.028354 0.089587 9.30627 6.46708 2.38158 0.000719 -0.028354 0.089587 9.21422 6.46708 6.82512 -0.000719 -0.028354 -0.089587 3.64301 1.96483 3.05757 -0.034594 0.028066 -0.006185 14.87747 1.96483 6.14912 0.034594 0.028066 0.006185 24.55190 6.01362 6.11284 0.034594 -0.028066 0.006185 13.31743 6.01362 3.02129 -0.034594 -0.028066 -0.006185 22.00970 3.13020 2.61312 0.035868 -0.028159 0.004057 15.85963 3.13020 6.52100 -0.035868 -0.028159 -0.004057 6.18521 4.84825 6.55729 -0.035868 0.028159 -0.004057 12.33528 4.84825 2.64941 0.035868 0.028159 0.004057 12.89467 0.00000 7.51008 0.007749 0.000000 0.068710 5.62581 0.00000 1.69662 -0.007749 0.000000 -0.068710 11.95729 0.00000 8.81616 -0.030074 0.000000 0.006615 6.56320 0.00000 0.39054 0.030074 0.000000 -0.006615 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7751828910 eV energy without entropy= -689.7751828910 energy(sigma->0) = -689.77518289 d Force = 0.2193300E-01[ 0.154E-01, 0.285E-01] d Energy = 0.2374574E-01-0.181E-02 d Force = 0.2822222E+01[ 0.290E+01, 0.275E+01] d Ewald = 0.3116655E+01-0.294E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023746 1 .order -0.023762 -0.030371 -0.017154 (g-gl).g = 0.842E-01 g.g = 0.918E-01 gl.gl = 0.101E+00 g(Force) = 0.900E-01 g(Stress)= 0.176E-02 ortho = 0.938E-04 gamma = 0.83420 trial = 0.33066 opt step = 0.75979 (harmonic = 0.75979) maximal distance =0.04645779 next E = -689.786330 (d E = -0.03489) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1583439E-01 (-0.1177234E+01) number of electron 559.9999958 magnetization augmentation part 35.1086632 magnetization free energy = -0.676735490981E+03 energy without entropy= -0.676735490981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.2151033E-01 (-0.2623948E-01) number of electron 559.9999958 magnetization augmentation part 35.1066003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.676757001315E+03 energy without entropy= -0.676757001315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.1364702E-02 (-0.6752607E-03) number of electron 559.9999958 magnetization augmentation part 35.1047398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 1.1167 1.5861 free energy = -0.676755636613E+03 energy without entropy= -0.676755636613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.2533964E-03 (-0.2772671E-03) number of electron 559.9999958 magnetization augmentation part 35.1058913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 2.2429 0.9845 0.9845 free energy = -0.676755383216E+03 energy without entropy= -0.676755383216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.3037893E-04 (-0.4122469E-04) number of electron 559.9999958 magnetization augmentation part 35.1057978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 2.4584 1.0934 1.0934 0.8457 free energy = -0.676755413595E+03 energy without entropy= -0.676755413595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.8464856E-05 (-0.1575053E-04) number of electron 559.9999958 magnetization augmentation part 35.1054168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.5460 1.1859 1.1859 0.8959 0.8959 free energy = -0.676755422060E+03 energy without entropy= -0.676755422060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.4498826E-05 (-0.1525050E-05) number of electron 559.9999958 magnetization augmentation part 35.1054168 magnetization free energy = -0.676755417561E+03 energy without entropy= -0.676755417561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9233 2 -34.9233 3 -34.7257 4 -34.7257 5 -34.4587 6 -34.4587 7 -34.4587 8 -34.4587 9 -38.5042 10 -39.2417 11 -38.4248 12 -38.4248 13 -38.3665 14 -38.3665 15 -38.3665 16 -38.3665 17 -94.6804 18 -94.6804 19 -94.6804 20 -94.6804 21 -94.4999 22 -94.4999 23 -94.4999 24 -94.4999 25 -93.7366 26 -93.7366 27 -93.3983 28 -93.3983 29 -92.9517 30 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0.042760 0.084815 -0.006739 24.55832 6.00974 6.11975 0.042760 -0.084815 -0.006739 13.32201 6.00974 3.02052 -0.042760 -0.084815 0.006739 22.01803 3.12765 2.61225 0.005122 -0.020734 -0.002798 15.86230 3.12765 6.52802 -0.005122 -0.020734 0.002798 6.18505 4.84352 6.56436 -0.005122 0.020734 0.002798 12.34079 4.84352 2.64860 0.005122 0.020734 -0.002798 12.90250 0.00000 7.52701 -0.002001 -0.000000 0.033139 5.62334 0.00000 1.68595 0.002001 -0.000000 -0.033139 11.96186 0.00000 8.82556 -0.069739 -0.000000 -0.027555 6.56398 0.00000 0.38741 0.069739 -0.000000 0.027555 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7864046199 eV energy without entropy= -689.7864046199 energy(sigma->0) = -689.78640462 d Force = 0.9014997E-02[-0.196E-02, 0.200E-01] d Energy = 0.1122173E-01-0.221E-02 d Force = 0.3879695E+01[ 0.400E+01, 0.376E+01] d Ewald = 0.4297664E+01-0.418E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2398900E-02 (-0.8080478E+00) number of electron 559.9999967 magnetization augmentation part 35.0997493 magnetization free energy = -0.676757820961E+03 energy without entropy= -0.676757820961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1442024E-01 (-0.1805060E-01) number of electron 559.9999967 magnetization augmentation part 35.1017298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.676772241200E+03 energy without entropy= -0.676772241200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1520046E-02 (-0.4711455E-03) number of electron 559.9999967 magnetization augmentation part 35.1014658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 1.0840 1.8119 free energy = -0.676770721154E+03 energy without entropy= -0.676770721154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2766012E-03 (-0.2453838E-03) number of electron 559.9999967 magnetization augmentation part 35.1009508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.3060 0.9854 0.9854 free energy = -0.676770444553E+03 energy without entropy= -0.676770444553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2928113E-04 (-0.4031406E-04) number of electron 559.9999967 magnetization augmentation part 35.1013263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.4571 1.1014 1.1014 0.8577 free energy = -0.676770473834E+03 energy without entropy= -0.676770473834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.8687712E-06 (-0.9900398E-05) number of electron 559.9999967 magnetization augmentation part 35.1013263 magnetization free energy = -0.676770472965E+03 energy without entropy= -0.676770472965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9282 2 -34.9282 3 -34.7217 4 -34.7217 5 -34.4544 6 -34.4544 7 -34.4544 8 -34.4544 9 -38.5060 10 -39.2625 11 -38.4264 12 -38.4264 13 -38.3731 14 -38.3731 15 -38.3731 16 -38.3731 17 -94.6898 18 -94.6898 19 -94.6898 20 -94.6898 21 -94.4987 22 -94.4987 23 -94.4987 24 -94.4987 25 -93.7247 26 -93.7247 27 -93.4073 28 -93.4073 29 -92.9463 30 -92.9463 31 -92.9463 32 -92.9463 33 -74.0650 34 -74.0650 35 -74.0650 36 -74.0650 37 -74.2039 38 -74.2039 39 -74.2039 40 -74.2039 41 -74.2486 42 -74.2486 43 -74.2486 44 -74.2486 45 -74.3866 46 -74.3866 47 -74.3866 48 -74.3866 49 -74.2723 50 -74.2723 51 -74.2723 52 -74.2723 53 -74.2139 54 -74.2139 55 -74.2139 56 -74.2139 57 -74.3387 58 -74.3387 59 -74.3387 60 -74.3387 61 -73.8838 62 -73.8838 63 -73.8838 64 -73.8838 65 -75.3027 66 -75.3027 67 -74.6119 68 -74.6119 69 -74.8196 70 -74.8196 71 -74.8196 72 -74.8196 73 -74.3106 74 -74.3106 75 -74.3106 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17.81602 1.76469 3.36919 -0.028957 -0.012067 0.068448 8.13609 6.19943 3.40625 -0.028957 0.012067 0.068448 10.39424 6.19943 5.81056 0.028957 0.012067 -0.068448 18.92310 1.49855 6.79124 -0.028122 -0.015426 -0.039182 18.96708 1.49855 2.35145 0.028122 -0.015426 0.039182 9.28716 6.46557 2.38851 0.028122 0.015426 0.039182 9.24317 6.46557 6.82830 -0.028122 0.015426 -0.039182 3.64554 1.95960 3.05627 -0.035707 0.062169 0.007739 14.88478 1.95960 6.16054 0.035707 0.062169 -0.007739 24.56471 6.00452 6.12348 0.035707 -0.062169 -0.007739 13.32547 6.00452 3.01921 -0.035707 -0.062169 0.007739 22.02550 3.12483 2.61014 -0.012579 -0.013574 -0.012519 15.86469 3.12483 6.53256 0.012579 -0.013574 0.012519 6.18476 4.83929 6.56962 0.012579 0.013574 0.012519 12.34557 4.83929 2.64719 -0.012579 0.013574 -0.012519 12.90865 0.00000 7.53978 0.011632 0.000000 0.009558 5.62168 0.00000 1.67704 -0.011632 0.000000 -0.009558 11.96448 0.00000 8.83187 -0.085565 0.000000 -0.016709 6.56585 0.00000 0.38494 0.085565 0.000000 0.016709 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8089346070 eV energy without entropy= -689.8089346070 energy(sigma->0) = -689.80893461 d Force = 0.2130944E-01[ 0.139E-01, 0.287E-01] d Energy = 0.2252999E-01-0.122E-02 d Force = 0.2793263E+01[ 0.285E+01, 0.274E+01] d Ewald = 0.4026304E+01-0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022530 1 .order -0.022432 -0.030712 -0.014152 (g-gl).g = 0.109E+00 g.g = 0.111E+00 gl.gl = 0.918E-01 g(Force) = 0.109E+00 g(Stress)= 0.172E-02 ortho = 0.211E-03 gamma = 1.18679 trial = 0.27628 opt step = 0.49820 (harmonic = 0.51240) maximal distance =0.03584741 next E = -689.814669 (d E = -0.02826) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.8228960E-02 (-0.5210150E+00) number of electron 559.9999976 magnetization augmentation part 35.0959521 magnetization free energy = -0.676762244873E+03 energy without entropy= -0.676762244873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.9377536E-02 (-0.1166160E-01) number of electron 559.9999976 magnetization augmentation part 35.0975864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 1.0200 free energy = -0.676771622409E+03 energy without entropy= -0.676771622409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.9622682E-03 (-0.2997508E-03) number of electron 559.9999976 magnetization augmentation part 35.0976076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 1.0799 1.8192 free energy = -0.676770660141E+03 energy without entropy= -0.676770660141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1685198E-03 (-0.1541847E-03) number of electron 559.9999976 magnetization augmentation part 35.0972026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 2.3109 0.9888 0.9888 free energy = -0.676770491621E+03 energy without entropy= -0.676770491621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1895471E-04 (-0.2581747E-04) number of electron 559.9999976 magnetization augmentation part 35.0975286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.4560 1.1045 1.1045 0.8592 free energy = -0.676770510576E+03 energy without entropy= -0.676770510576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.9948199E-06 (-0.6005550E-05) number of electron 559.9999976 magnetization augmentation part 35.0975286 magnetization free energy = -0.676770509581E+03 energy without entropy= -0.676770509581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9319 2 -34.9319 3 -34.7183 4 -34.7183 5 -34.4495 6 -34.4495 7 -34.4495 8 -34.4495 9 -38.5079 10 -39.2807 11 -38.4271 12 -38.4271 13 -38.3790 14 -38.3790 15 -38.3790 16 -38.3790 17 -94.6972 18 -94.6973 19 -94.6972 20 -94.6973 21 -94.4982 22 -94.4982 23 -94.4982 24 -94.4982 25 -93.7151 26 -93.7151 27 -93.4152 28 -93.4152 29 -92.9413 30 -92.9413 31 -92.9413 32 -92.9413 33 -74.0798 34 -74.0798 35 -74.0798 36 -74.0798 37 -74.2161 38 -74.2162 39 -74.2161 40 -74.2162 41 -74.2367 42 -74.2367 43 -74.2367 44 -74.2367 45 -74.3936 46 -74.3936 47 -74.3936 48 -74.3936 49 -74.2835 50 -74.2835 51 -74.2835 52 -74.2835 53 -74.2093 54 -74.2093 55 -74.2093 56 -74.2093 57 -74.3517 58 -74.3517 59 -74.3517 60 -74.3517 61 -73.8650 62 -73.8650 63 -73.8650 64 -73.8650 65 -75.3024 66 -75.3024 67 -74.5931 68 -74.5931 69 -74.8209 70 -74.8209 71 -74.8209 72 -74.8209 73 -74.3058 74 -74.3058 75 -74.3058 76 -74.3058 77 -74.7093 78 -74.7093 79 -74.7093 80 -74.7093 81 -74.6053 82 -74.6053 83 -74.6053 84 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8149736187 eV energy without entropy= -689.8149736187 energy(sigma->0) = -689.81497362 d Force = 0.6421032E-02[ 0.164E-02, 0.112E-01] d Energy = 0.6039012E-02 0.382E-03 d Force = 0.2327262E+01[ 0.236E+01, 0.229E+01] d Ewald = 0.3325718E+01-0.998E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.8922348E-03 (-0.3821372E+00) number of electron 559.9999989 magnetization augmentation part 35.0863475 magnetization free energy = -0.676771402811E+03 energy without entropy= -0.676771402811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.6498916E-02 (-0.8183073E-02) number of electron 559.9999989 magnetization augmentation part 35.0970740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 1.0513 free energy = -0.676777901726E+03 energy without entropy= -0.676777901726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.4891629E-03 (-0.2052631E-03) number of electron 559.9999989 magnetization augmentation part 35.1008220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 1.0632 1.8045 free energy = -0.676777412563E+03 energy without entropy= -0.676777412563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.3374068E-04 (-0.8532600E-04) number of electron 559.9999989 magnetization augmentation part 35.0994157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 2.2423 1.0100 1.0100 free energy = -0.676777378823E+03 energy without entropy= -0.676777378823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2318309E-04 (-0.1250611E-04) number of electron 559.9999989 magnetization augmentation part 35.0986239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 2.3575 1.1724 1.1724 0.8561 free energy = -0.676777402006E+03 energy without entropy= -0.676777402006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.4557725E-05 (-0.3267228E-05) number of electron 559.9999989 magnetization augmentation part 35.0986239 magnetization free energy = -0.676777406564E+03 energy without entropy= -0.676777406564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9332 2 -34.9332 3 -34.7191 4 -34.7191 5 -34.4487 6 -34.4487 7 -34.4487 8 -34.4487 9 -38.4975 10 -39.2728 11 -38.4201 12 -38.4202 13 -38.3762 14 -38.3762 15 -38.3762 16 -38.3762 17 -94.6923 18 -94.6923 19 -94.6923 20 -94.6923 21 -94.4965 22 -94.4965 23 -94.4965 24 -94.4965 25 -93.7112 26 -93.7112 27 -93.4220 28 -93.4220 29 -92.9423 30 -92.9423 31 -92.9423 32 -92.9423 33 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0.016682 0.003782 -0.009691 24.57102 5.99624 6.12824 0.016682 -0.003782 -0.009691 13.32814 5.99624 3.01723 -0.016682 -0.003782 0.009691 22.03275 3.12062 2.60685 -0.008860 -0.003268 -0.003229 15.86641 3.12062 6.53861 0.008860 -0.003268 0.003229 6.18401 4.83325 6.57643 0.008860 0.003268 0.003229 12.35035 4.83325 2.64467 -0.008860 0.003268 -0.003229 12.91619 0.00000 7.55702 0.048233 -0.000000 -0.013791 5.61816 0.00000 1.66407 -0.048233 -0.000000 0.013791 11.96524 0.00000 8.83948 -0.090783 -0.000000 0.056749 6.56912 0.00000 0.38161 0.090783 -0.000000 -0.056749 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8313885086 eV energy without entropy= -689.8313885086 energy(sigma->0) = -689.83138851 d Force = 0.1659498E-01[ 0.121E-01, 0.211E-01] d Energy = 0.1641489E-01 0.180E-03 d Force =-0.2171208E+01[-0.215E+01,-0.219E+01] d Ewald = 0.1071899E+01-0.324E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016415 1 .order -0.016399 -0.020776 -0.012022 (g-gl).g = 0.617E-01 g.g = 0.632E-01 gl.gl = 0.111E+00 g(Force) = 0.616E-01 g(Stress)= 0.161E-02 ortho = 0.283E-02 gamma = 0.55620 trial = 0.32066 opt step = 0.76100 (harmonic = 0.76100) maximal distance =0.02965817 next E = -689.839627 (d E = -0.02465) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1617599E-01 (-0.7202328E+00) number of electron 560.0000010 magnetization augmentation part 35.0827818 magnetization free energy = -0.676761226013E+03 energy without entropy= -0.676761226013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1217158E-01 (-0.1541521E-01) number of electron 560.0000010 magnetization augmentation part 35.0975957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 1.0554 free energy = -0.676773397590E+03 energy without entropy= -0.676773397590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.9400210E-03 (-0.3911614E-03) number of electron 560.0000010 magnetization augmentation part 35.1025207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 1.0624 1.8070 free energy = -0.676772457569E+03 energy without entropy= -0.676772457569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.6940319E-04 (-0.1622124E-03) number of electron 560.0000010 magnetization augmentation part 35.1004988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 2.2380 1.0102 1.0102 free energy = -0.676772388166E+03 energy without entropy= -0.676772388166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4120778E-04 (-0.2379623E-04) number of electron 560.0000010 magnetization augmentation part 35.0993959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 2.3532 1.1716 1.1716 0.8580 free energy = -0.676772429374E+03 energy without entropy= -0.676772429374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- 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3.11794 6.54191 -0.014326 0.002957 -0.020017 6.18331 4.82962 6.57998 -0.014326 -0.002957 -0.020017 12.35164 4.82962 2.64275 0.014326 -0.002957 0.020017 12.91978 0.00000 7.56662 0.086083 0.000000 -0.020823 5.61517 0.00000 1.65611 -0.086083 0.000000 0.020823 11.96340 0.00000 8.84298 -0.081329 0.000000 0.146536 6.57155 0.00000 0.37975 0.081329 0.000000 -0.146536 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8395312653 eV energy without entropy= -689.8395312653 energy(sigma->0) = -689.83953127 d Force = 0.8105515E-02[-0.433E-03, 0.166E-01] d Energy = 0.8142757E-02-0.372E-04 d Force =-0.2920828E+01[-0.289E+01,-0.296E+01] d Ewald = 0.1547444E+01-0.447E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2802734E-03 (-0.2891988E+00) number of electron 560.0000021 magnetization augmentation part 35.0884088 magnetization free energy = -0.676772709647E+03 energy without entropy= -0.676772709647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.4786413E-02 (-0.6097198E-02) number of electron 560.0000021 magnetization augmentation part 35.1000642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 1.0272 free energy = -0.676777496060E+03 energy without entropy= -0.676777496060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.3818899E-03 (-0.1211296E-03) number of electron 560.0000021 magnetization augmentation part 35.1035055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 1.0582 1.8372 free energy = -0.676777114170E+03 energy without entropy= -0.676777114170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.8485396E-05 (-0.7946633E-04) number of electron 560.0000021 magnetization augmentation part 35.1023104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 2.1760 1.0522 1.0522 free energy = -0.676777105685E+03 energy without entropy= -0.676777105685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1334822E-04 (-0.1204881E-04) number of electron 560.0000021 magnetization augmentation part 35.1013287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 2.3799 1.1539 1.1539 0.8315 free energy = -0.676777119033E+03 energy without entropy= -0.676777119033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) :-0.5197740E-05 (-0.2272278E-05) number of electron 560.0000021 magnetization augmentation part 35.1013287 magnetization free energy = -0.676777124231E+03 energy without entropy= -0.676777124231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9325 2 -34.9325 3 -34.7210 4 -34.7210 5 -34.4441 6 -34.4441 7 -34.4441 8 -34.4441 9 -38.4707 10 -39.2512 11 -38.4046 12 -38.4047 13 -38.3720 14 -38.3720 15 -38.3720 16 -38.3720 17 -94.6795 18 -94.6795 19 -94.6795 20 -94.6795 21 -94.4961 22 -94.4961 23 -94.4961 24 -94.4961 25 -93.7051 26 -93.7051 27 -93.4248 28 -93.4248 29 -92.9423 30 -92.9423 31 -92.9423 32 -92.9423 33 -74.0692 34 -74.0692 35 -74.0692 36 -74.0692 37 -74.1765 38 -74.1765 39 -74.1765 40 -74.1765 41 -74.2422 42 -74.2422 43 -74.2422 44 -74.2422 45 -74.3653 46 -74.3653 47 -74.3653 48 -74.3653 49 -74.2763 50 -74.2763 51 -74.2763 52 -74.2763 53 -74.2143 54 -74.2143 55 -74.2143 56 -74.2143 57 -74.3499 58 -74.3499 59 -74.3499 60 -74.3499 61 -73.8789 62 -73.8790 63 -73.8789 64 -73.8790 65 -75.2668 66 -75.2668 67 -74.5722 68 -74.5722 69 -74.8023 70 -74.8023 71 -74.8023 72 -74.8023 73 -74.3131 74 -74.3131 75 -74.3131 76 -74.3131 77 -74.6815 78 -74.6815 79 -74.6815 80 -74.6815 81 -74.5983 82 -74.5983 83 -74.5983 84 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-0.117102 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8544407553 eV energy without entropy= -689.8544407553 energy(sigma->0) = -689.85444076 d Force = 0.1464098E-01[ 0.128E-01, 0.165E-01] d Energy = 0.1490949E-01-0.269E-03 d Force =-0.1922908E+01[-0.190E+01,-0.195E+01] d Ewald = 0.1362905E+01-0.329E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014909 1 .order -0.014895 -0.016838 -0.012951 (g-gl).g = 0.870E-01 g.g = 0.845E-01 gl.gl = 0.632E-01 g(Force) = 0.833E-01 g(Stress)= 0.113E-02 ortho =-0.516E-03 gamma = 1.37574 trial = 0.20103 opt step = 0.80413 (harmonic = 0.87090) maximal distance =0.04717696 next E = -689.876004 (d E = -0.03647) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4827002E-01 (-0.2598275E+01) number of electron 560.0000030 magnetization augmentation part 35.0691112 magnetization free energy = -0.676728849009E+03 energy without entropy= -0.676728849009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.4258267E-01 (-0.5509822E-01) number of electron 560.0000030 magnetization augmentation part 35.1053441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 1.0272 free energy = -0.676771431676E+03 energy without entropy= -0.676771431676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.3500380E-02 (-0.1079257E-02) number of electron 560.0000030 magnetization augmentation part 35.1136844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 1.0522 1.8555 free energy = -0.676767931296E+03 energy without entropy= -0.676767931296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.1060244E-03 (-0.7268145E-03) number of electron 560.0000030 magnetization augmentation part 35.1095547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.1654 1.0495 1.0495 free energy = -0.676767825272E+03 energy without entropy= -0.676767825272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.8186268E-04 (-0.1095494E-03) number of electron 560.0000030 magnetization augmentation part 35.1069094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.3596 1.1504 1.1504 0.8363 free energy = -0.676767907135E+03 energy without entropy= -0.676767907135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.3265971E-04 (-0.2122967E-04) number of electron 560.0000030 magnetization augmentation part 35.1068190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.2722 1.3025 1.0530 1.0889 1.0889 free energy = -0.676767939794E+03 energy without entropy= -0.676767939794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.5561160E-06 (-0.2802956E-05) number of electron 560.0000030 magnetization augmentation part 35.1068190 magnetization free energy = -0.676767939238E+03 energy without entropy= -0.676767939238E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9244 2 -34.9244 3 -34.7208 4 -34.7208 5 -34.4291 6 -34.4291 7 -34.4291 8 -34.4291 9 -38.4370 10 -39.2233 11 -38.3874 12 -38.3874 13 -38.3743 14 -38.3743 15 -38.3743 16 -38.3743 17 -94.6628 18 -94.6628 19 -94.6628 20 -94.6628 21 -94.5021 22 -94.5021 23 -94.5021 24 -94.5021 25 -93.7024 26 -93.7024 27 -93.4096 28 -93.4096 29 -92.9349 30 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6.16901 -0.017698 0.018923 -0.034013 24.57284 5.97800 6.12695 -0.017698 -0.018923 -0.034013 13.32578 5.97800 3.00814 0.017698 -0.018923 0.034013 22.03702 3.11103 2.59202 -0.037047 0.047513 0.001530 15.86160 3.11103 6.54308 0.037047 0.047513 -0.001530 6.17830 4.81994 6.58514 0.037047 -0.047513 -0.001530 12.35372 4.81994 2.63408 -0.037047 -0.047513 0.001530 12.92864 0.00000 7.58447 0.057455 -0.000000 -0.004334 5.60338 0.00000 1.63475 -0.057455 -0.000000 0.004334 11.95176 0.00000 8.85216 -0.044547 -0.000000 0.026286 6.58026 0.00000 0.36706 0.044547 -0.000000 -0.026286 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8758722777 eV energy without entropy= -689.8758722777 energy(sigma->0) = -689.87587228 d Force = 0.2205513E-01[ 0.570E-02, 0.384E-01] d Energy = 0.2143152E-01 0.624E-03 d Force =-0.5497053E+01[-0.529E+01,-0.571E+01] d Ewald = 0.4382701E+01-0.988E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2958909E-03 (-0.6370750E+00) number of electron 560.0000022 magnetization augmentation part 35.0948086 magnetization free energy = -0.676768235685E+03 energy without entropy= -0.676768235685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1166830E-01 (-0.1392345E-01) number of electron 560.0000022 magnetization augmentation part 35.1023826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 0.9977 free energy = -0.676779903984E+03 energy without entropy= -0.676779903984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.1053064E-02 (-0.2687578E-03) number of electron 560.0000022 magnetization augmentation part 35.1027630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 1.0437 1.9959 free energy = -0.676778850920E+03 energy without entropy= -0.676778850920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.8658505E-04 (-0.2092716E-03) number of electron 560.0000022 magnetization augmentation part 35.1014501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 2.2548 1.0345 1.0345 free energy = -0.676778764335E+03 energy without entropy= -0.676778764335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1354198E-04 (-0.3609447E-04) number of electron 560.0000022 magnetization augmentation part 35.1015178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.4186 0.8644 1.1227 1.1227 free energy = -0.676778777877E+03 energy without entropy= -0.676778777877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.4836860E-05 (-0.6581786E-05) number of electron 560.0000022 magnetization augmentation part 35.1015178 magnetization free energy = -0.676778782714E+03 energy without entropy= -0.676778782714E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9286 2 -34.9286 3 -34.7256 4 -34.7256 5 -34.4265 6 -34.4265 7 -34.4265 8 -34.4265 9 -38.4234 10 -39.2216 11 -38.3980 12 -38.3980 13 -38.3696 14 -38.3696 15 -38.3696 16 -38.3696 17 -94.6634 18 -94.6635 19 -94.6634 20 -94.6635 21 -94.5083 22 -94.5083 23 -94.5083 24 -94.5083 25 -93.6961 26 -93.6961 27 -93.4114 28 -93.4114 29 -92.9235 30 -92.9236 31 -92.9235 32 -92.9236 33 -74.0908 34 -74.0908 35 -74.0908 36 -74.0908 37 -74.1711 38 -74.1711 39 -74.1711 40 -74.1711 41 -74.2068 42 -74.2068 43 -74.2068 44 -74.2068 45 -74.3787 46 -74.3787 47 -74.3787 48 -74.3787 49 -74.3000 50 -74.3000 51 -74.3000 52 -74.3000 53 -74.2154 54 -74.2154 55 -74.2154 56 -74.2154 57 -74.3233 58 -74.3233 59 -74.3233 60 -74.3233 61 -73.8746 62 -73.8746 63 -73.8746 64 -73.8746 65 -75.2314 66 -75.2314 67 -74.5064 68 -74.5064 69 -74.8134 70 -74.8134 71 -74.8134 72 -74.8134 73 -74.3041 74 -74.3041 75 -74.3041 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0.00000 311 8.3857 0.00000 312 8.4137 0.00000 313 8.4489 0.00000 314 8.5186 0.00000 315 8.5477 0.00000 316 8.5542 0.00000 317 8.5609 0.00000 318 8.5745 0.00000 319 8.5759 0.00000 320 8.6525 0.00000 321 8.6728 0.00000 322 8.6883 0.00000 323 8.7228 0.00000 324 8.7397 0.00000 325 8.8136 0.00000 326 8.8339 0.00000 327 8.9389 0.00000 328 8.9866 0.00000 329 9.0007 0.00000 330 9.0392 0.00000 331 9.0462 0.00000 332 9.0500 0.00000 333 9.0578 0.00000 334 9.0782 0.00000 335 9.1496 0.00000 336 9.1642 0.00000 337 9.1706 0.00000 338 9.1954 0.00000 339 9.2424 0.00000 340 9.2536 0.00000 341 9.2550 0.00000 342 9.2925 0.00000 343 9.3066 0.00000 344 9.4197 0.00000 345 9.4213 0.00000 346 9.4284 0.00000 347 9.4672 0.00000 348 9.4789 0.00000 349 9.4931 0.00000 350 9.5921 0.00000 351 9.6161 0.00000 352 9.6348 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.6652 2.00000 2 -27.6652 2.00000 3 -27.4755 2.00000 4 -27.4755 2.00000 5 -27.1766 2.00000 6 -27.1765 2.00000 7 -27.1688 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.13227 -14.03477 -13.72708 -0.00000 0.00000 0.45078 ------------------------------------------------------------------------------------- Total 1.33346 1.21999 -0.57466 0.00000 0.00000 -0.59288 in kB 1.49598 1.36868 -0.64470 0.00000 0.00000 -0.66514 external pressure = 0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1428.12 direct lattice vectors reciprocal lattice vectors 19.370054870 0.000000000 -0.089879918 0.051647649 -0.063077186 0.004648470 9.685027435 7.926796262 -0.044939959 0.000000000 0.126154371 0.000000000 -0.837482707 0.000000000 9.304999055 0.000498881 0.000000000 0.107514015 length of vectors 19.370263397 12.515425482 9.342611235 0.081656716 0.126154371 0.107515172 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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1.76604 3.43492 0.035188 0.032050 0.025177 8.14346 6.16075 3.47986 0.035188 -0.032050 0.025177 10.38912 6.16075 5.73525 -0.035188 -0.032050 -0.025177 18.97808 1.46867 6.76380 -0.019127 0.009967 -0.051156 18.92455 1.46867 2.36144 0.019127 0.009967 0.051156 9.23952 6.45813 2.40638 0.019127 -0.009967 0.051156 9.29305 6.45813 6.80874 -0.019127 -0.009967 -0.051156 3.64195 1.95228 3.04887 0.019914 0.010434 0.030136 14.89062 1.95228 6.16625 -0.019914 0.010434 -0.030136 24.57565 5.97451 6.12131 -0.019914 -0.010434 -0.030136 13.32698 5.97451 3.00393 0.019914 -0.010434 0.030136 22.04046 3.10999 2.58427 -0.045030 0.051071 -0.000263 15.86216 3.10999 6.54097 0.045030 0.051071 0.000263 6.17714 4.81680 6.58591 0.045030 -0.051071 0.000263 12.35544 4.81680 2.62921 -0.045030 -0.051071 -0.000263 12.93345 0.00000 7.58846 -0.035995 0.000000 0.025520 5.59913 0.00000 1.62666 0.035995 0.000000 -0.025520 11.94764 0.00000 8.85383 -0.033398 -0.000000 -0.001293 6.58493 0.00000 0.36129 0.033398 0.000000 0.001293 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8961568109 eV energy without entropy= -689.8961568109 energy(sigma->0) = -689.89615681 d Force = 0.2022351E-01[ 0.113E-01, 0.291E-01] d Energy = 0.2028453E-01-0.610E-04 d Force = 0.2719838E+01[ 0.274E+01, 0.269E+01] d Ewald = 0.4632839E+01-0.191E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020285 1 .order -0.020255 -0.029323 -0.011187 (g-gl).g = 0.719E-01 g.g = 0.854E-01 gl.gl = 0.845E-01 g(Force) = 0.825E-01 g(Stress)= 0.285E-02 ortho = 0.682E-02 gamma = 0.85180 trial = 0.32165 opt step = 0.52007 (harmonic = 0.52007) maximal distance =0.02816437 next E = -689.899577 (d E = -0.02371) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.6355148E-02 (-0.2424112E+00) number of electron 560.0000018 magnetization augmentation part 35.0941079 magnetization free energy = -0.676772422729E+03 energy without entropy= -0.676772422729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4457828E-02 (-0.5299058E-02) number of electron 560.0000018 magnetization augmentation part 35.0986668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 1.0075 free energy = -0.676776880557E+03 energy without entropy= -0.676776880557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.3905031E-03 (-0.1032841E-03) number of electron 560.0000018 magnetization augmentation part 35.0990734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 1.0432 1.9837 free energy = -0.676776490054E+03 energy without entropy= -0.676776490054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.3103935E-04 (-0.7600647E-04) number of electron 560.0000018 magnetization augmentation part 35.0983364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4450 2.2616 1.0367 1.0367 free energy = -0.676776459014E+03 energy without entropy= -0.676776459014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6403759E-05 (-0.1330560E-04) number of electron 560.0000018 magnetization augmentation part 35.0983550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 2.4191 0.8624 1.1223 1.1223 free energy = -0.676776465418E+03 energy without entropy= -0.676776465418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.1914872E-05 (-0.2332209E-05) number of electron 560.0000018 magnetization augmentation part 35.0983550 magnetization free energy = -0.676776467333E+03 energy without entropy= -0.676776467333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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0.000 0.002 0.003 0.000 0.002 -0.006 0.000 -0.001 0.002 0.000 0.001 0.002 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3121863 Edisp (eV): -13.12316 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1209.24631 1209.24631 1209.24631 Ewald -5641.45642 -8254.71099 -7862.90747 -0.00000 -0.00000 412.43568 Hartree 5574.16777 3841.39281 4086.92191 0.00000 -0.00002 354.04880 E(xc) -2512.52050 -2517.50271 -2515.51967 0.00024 0.00001 0.94761 Local -8264.84307 -4104.04033 -4643.00074 0.00183 0.00003 -777.93928 n-local -692.61661 -701.31280 -700.39798 0.00604 0.00015 -2.79380 augment 155.96251 167.17544 159.71449 -0.00073 -0.00045 2.04408 Kinetic 10186.50232 10374.80423 10278.73198 0.00401 0.00003 10.65768 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.13965 -14.05314 -13.72040 -0.00000 0.00000 0.45541 ------------------------------------------------------------------------------------- Total 1.30265 0.99880 -0.93158 0.00000 0.00000 -0.14382 in kB 1.46160 1.12067 -1.04525 0.00000 0.00000 -0.16137 external pressure = 0.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1427.94 direct lattice vectors reciprocal lattice vectors 19.372186661 0.000000000 -0.093431037 0.051642862 -0.063097683 0.004657480 9.686093331 7.924221252 -0.046715519 0.000000000 0.126195366 0.000000000 -0.839276020 0.000000000 9.306022180 0.000518486 0.000000000 0.107504059 length of vectors 19.372411966 12.514626195 9.343791150 0.081670036 0.126195366 0.107505309 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.35773 0.026396 -0.000000 0.019053 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8996299859 eV energy without entropy= -689.8996299859 energy(sigma->0) = -689.89962999 d Force = 0.3583596E-02[ 0.179E-03, 0.699E-02] d Energy = 0.3473175E-02 0.110E-03 d Force = 0.1703342E+01[ 0.171E+01, 0.169E+01] d Ewald = 0.2884418E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2339963E-02 (-0.4458550E+00) number of electron 560.0000018 magnetization augmentation part 35.0983808 magnetization free energy = -0.676778805381E+03 energy without entropy= -0.676778805381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.7916587E-02 (-0.9371485E-02) number of electron 560.0000018 magnetization augmentation part 35.0966269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 1.0228 free energy = -0.676786721968E+03 energy without entropy= -0.676786721968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.5256068E-03 (-0.2163635E-03) number of electron 560.0000018 magnetization augmentation part 35.0963082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.0521 1.8345 free energy = -0.676786196361E+03 energy without entropy= -0.676786196361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3071109E-04 (-0.1154231E-03) number of electron 560.0000018 magnetization augmentation part 35.0966683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 2.2266 1.0168 1.0168 free energy = -0.676786165650E+03 energy without entropy= -0.676786165650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5091257E-05 (-0.1798398E-04) number of electron 560.0000018 magnetization augmentation part 35.0965428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 2.4107 1.1193 1.1193 0.8173 free energy = -0.676786170742E+03 energy without entropy= -0.676786170742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.3058012E-05 (-0.4892122E-05) number of electron 560.0000018 magnetization augmentation part 35.0965428 magnetization free energy = -0.676786173800E+03 energy without entropy= -0.676786173800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9288 2 -34.9288 3 -34.7358 4 -34.7358 5 -34.4253 6 -34.4254 7 -34.4253 8 -34.4254 9 -38.4010 10 -39.2129 11 -38.4043 12 -38.4043 13 -38.3737 14 -38.3737 15 -38.3737 16 -38.3737 17 -94.6697 18 -94.6697 19 -94.6697 20 -94.6697 21 -94.5134 22 -94.5134 23 -94.5134 24 -94.5134 25 -93.6832 26 -93.6832 27 -93.4140 28 -93.4140 29 -92.9142 30 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24.71112 4.99795 6.00007 0.011441 -0.021761 0.045145 13.20361 4.99795 3.10938 -0.011441 -0.021761 -0.045145 11.98411 0.00000 7.87305 0.042829 -0.000000 0.008279 6.55230 0.00000 1.33478 -0.042829 -0.000000 -0.008279 1.77905 0.00000 1.99375 0.024568 -0.000000 -0.056506 16.75736 0.00000 7.21407 -0.024568 -0.000000 0.056506 0.81276 0.00000 3.16673 -0.093726 -0.000000 -0.006318 17.72365 0.00000 6.04110 0.093726 -0.000000 0.006318 10.71629 0.00000 6.94020 0.032855 -0.000000 -0.014294 7.82011 0.00000 2.26763 -0.032855 -0.000000 0.014294 9.26695 0.00000 7.40828 -0.140109 -0.000000 -0.098780 9.26946 0.00000 1.79954 0.140109 -0.000000 0.098780 4.05902 2.42866 6.72829 0.118064 -0.058084 0.101315 14.47739 2.42866 2.47953 -0.118064 -0.058084 -0.101315 24.16655 5.49331 2.43034 -0.118064 0.058084 -0.101315 13.74818 5.49331 6.67911 0.118064 0.058084 0.101315 2.91630 2.01900 5.70295 0.006616 -0.030520 0.000596 15.62011 2.01900 3.50488 -0.006616 -0.030520 -0.000596 25.30927 5.90297 3.45569 -0.006616 0.030520 -0.000596 12.60546 5.90297 5.65376 0.006616 0.030520 0.000596 20.78789 5.73737 1.18714 -0.071321 -0.006870 -0.044260 17.12684 5.73737 7.92231 0.071321 -0.006870 0.044260 7.43767 2.18460 7.97149 0.071321 0.006870 0.044260 11.09873 2.18460 1.23633 -0.071321 0.006870 -0.044260 19.88116 6.25823 2.32763 0.069642 -0.039321 0.009311 18.03357 6.25823 6.78182 -0.069642 -0.039321 -0.009311 8.34441 1.66374 6.83101 -0.069642 0.039321 -0.009311 10.19200 1.66374 2.37682 0.069642 0.039321 0.009311 20.07690 1.76859 5.66571 -0.033422 0.033334 -0.023458 17.83783 1.76859 3.44374 0.033422 0.033334 0.023458 8.14867 6.15338 3.49293 0.033422 -0.033334 0.023458 10.38774 6.15338 5.71490 -0.033422 -0.033334 -0.023458 18.99250 1.46405 6.74875 -0.028906 -0.019649 -0.011667 18.92223 1.46405 2.36070 0.028906 -0.019649 0.011667 9.23307 6.45791 2.40988 0.028906 0.019649 0.011667 9.30334 6.45791 6.79794 -0.028906 0.019649 -0.011667 3.64215 1.95167 3.04701 0.020307 -0.028706 0.017218 14.89426 1.95167 6.16082 -0.020307 -0.028706 -0.017218 24.58342 5.97030 6.11163 -0.020307 0.028706 -0.017218 13.33131 5.97030 2.99782 0.020307 0.028706 0.017218 22.04826 3.10987 2.57256 0.000104 0.032400 0.024565 15.86647 3.10987 6.53689 -0.000104 0.032400 -0.024565 6.17731 4.81209 6.58608 -0.000104 -0.032400 -0.024565 12.35910 4.81209 2.62174 0.000104 -0.032400 0.024565 12.94072 0.00000 7.59365 -0.090338 -0.000000 0.050990 5.59569 0.00000 1.61417 0.090338 -0.000000 -0.050990 11.94328 0.00000 8.85452 -0.013480 -0.000000 -0.009550 6.59312 0.00000 0.35330 0.013480 -0.000000 0.009550 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9150953855 eV energy without entropy= -689.9150953855 energy(sigma->0) = -689.91509539 d Force = 0.1520061E-01[ 0.115E-01, 0.189E-01] d Energy = 0.1546540E-01-0.265E-03 d Force = 0.5873020E+00[ 0.625E+00, 0.549E+00] d Ewald = 0.9822823E+00-0.395E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015465 1 .order -0.015418 -0.019075 -0.011761 (g-gl).g = 0.604E-01 g.g = 0.529E-01 gl.gl = 0.854E-01 g(Force) = 0.516E-01 g(Stress)= 0.134E-02 ortho =-0.188E-03 gamma = 0.70765 trial = 0.36134 opt step = 0.89187 (harmonic = 0.94239) maximal distance =0.03721370 next E = -689.923879 (d E = -0.02425) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1484683E-01 (-0.9593489E+00) number of electron 560.0000011 magnetization augmentation part 35.0959858 magnetization free energy = -0.676771323913E+03 energy without entropy= -0.676771323913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1703381E-01 (-0.2015471E-01) number of electron 560.0000011 magnetization augmentation part 35.0937421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0229 1.0229 free energy = -0.676788357725E+03 energy without entropy= -0.676788357725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.1140312E-02 (-0.4650203E-03) number of electron 560.0000011 magnetization augmentation part 35.0930395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 1.0511 1.8343 free energy = -0.676787217413E+03 energy without entropy= -0.676787217413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6571675E-04 (-0.2473922E-03) number of electron 560.0000011 magnetization augmentation part 35.0934873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 2.2297 1.0172 1.0172 free energy = -0.676787151696E+03 energy without entropy= -0.676787151696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1075679E-04 (-0.3870683E-04) number of electron 560.0000011 magnetization augmentation part 35.0933262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.4122 1.1186 1.1186 0.8167 free energy = -0.676787162453E+03 energy without entropy= -0.676787162453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.6735594E-05 (-0.1041925E-04) number of electron 560.0000011 magnetization augmentation part 35.0933154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 2.5251 1.1614 1.1614 0.9746 0.9746 free energy = -0.676787169189E+03 energy without entropy= -0.676787169189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.3949484E-05 (-0.9706722E-06) number of electron 560.0000011 magnetization augmentation part 35.0933154 magnetization free energy = -0.676787165239E+03 energy without entropy= -0.676787165239E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9238 2 -34.9238 3 -34.7462 4 -34.7462 5 -34.4260 6 -34.4260 7 -34.4260 8 -34.4260 9 -38.3803 10 -39.2009 11 -38.4027 12 -38.4027 13 -38.3852 14 -38.3852 15 -38.3852 16 -38.3852 17 -94.6787 18 -94.6787 19 -94.6787 20 -94.6787 21 -94.5162 22 -94.5162 23 -94.5162 24 -94.5162 25 -93.6694 26 -93.6694 27 -93.4160 28 -93.4160 29 -92.9103 30 -92.9104 31 -92.9103 32 -92.9104 33 -74.0786 34 -74.0786 35 -74.0786 36 -74.0786 37 -74.2061 38 -74.2062 39 -74.2061 40 -74.2062 41 -74.2328 42 -74.2328 43 -74.2328 44 -74.2328 45 -74.3893 46 -74.3893 47 -74.3893 48 -74.3893 49 -74.2905 50 -74.2905 51 -74.2905 52 -74.2905 53 -74.2302 54 -74.2302 55 -74.2302 56 -74.2302 57 -74.3014 58 -74.3014 59 -74.3014 60 -74.3014 61 -73.9098 62 -73.9098 63 -73.9098 64 -73.9098 65 -75.2294 66 -75.2294 67 -74.4265 68 -74.4265 69 -74.8234 70 -74.8235 71 -74.8234 72 -74.8235 73 -74.2709 74 -74.2709 75 -74.2709 76 -74.2709 77 -74.6902 78 -74.6901 79 -74.6902 80 -74.6901 81 -74.5901 82 -74.5900 83 -74.5901 84 -74.5900 85 -74.6461 86 -74.6461 87 -38.5330 88 -38.5330 89 -38.9020 90 -38.9020 91 -37.5161 92 -37.5161 93 -38.5026 94 -38.5026 95 -37.9508 96 -37.9508 97 -37.9508 98 -37.9508 99 -38.4437 100 -38.4438 101 -38.4437 102 -38.4438 103 -37.6058 104 -37.6058 105 -37.6058 106 -37.6058 107 -37.9182 108 -37.9182 109 -37.9182 110 -37.9182 111 -38.3386 112 -38.3386 113 -38.3386 114 -38.3386 115 -38.3701 116 -38.3702 117 -38.3701 118 -38.3702 119 -38.1924 120 -38.1925 121 -38.1924 122 -38.1925 123 -37.7384 124 -37.7385 125 -37.7384 126 -37.7385 127 -38.0914 128 -38.0914 129 -38.2588 130 -38.2588 E-fermi : 0.0934 XC(G=0): -8.8695 alpha+bet : -8.2500 Fermi energy: 0.0934415847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6606 2.00000 2 -27.6606 2.00000 3 -27.4949 2.00000 4 -27.4949 2.00000 5 -27.1759 2.00000 6 -27.1757 2.00000 7 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0.00000 0.34680 -0.005306 -0.000000 -0.001918 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9244294369 eV energy without entropy= -689.9244294369 energy(sigma->0) = -689.92442944 d Force = 0.8948420E-02[ 0.967E-03, 0.169E-01] d Energy = 0.9334051E-02-0.386E-03 d Force = 0.9982414E+00[ 0.108E+01, 0.917E+00] d Ewald = 0.1585500E+01-0.587E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3346804E-02 (-0.3454306E+00) number of electron 560.0000005 magnetization augmentation part 35.0933301 magnetization free energy = -0.676790515992E+03 energy without entropy= -0.676790515992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.6456567E-02 (-0.7446393E-02) number of electron 560.0000005 magnetization augmentation part 35.0919600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 1.0023 free energy = -0.676796972559E+03 energy without entropy= -0.676796972559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.4553123E-03 (-0.1305357E-03) number of electron 560.0000005 magnetization augmentation part 35.0932513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 1.0539 1.9334 free energy = -0.676796517247E+03 energy without entropy= -0.676796517247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.4018809E-04 (-0.1048281E-03) number of electron 560.0000005 magnetization augmentation part 35.0938494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 2.1879 0.9959 0.9959 free energy = -0.676796477059E+03 energy without entropy= -0.676796477059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.7569484E-05 (-0.1505367E-04) number of electron 560.0000005 magnetization augmentation part 35.0934848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 2.3726 1.1179 1.1179 0.8506 free energy = -0.676796484628E+03 energy without entropy= -0.676796484628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) :-0.2361114E-05 (-0.3450378E-05) number of electron 560.0000005 magnetization augmentation part 35.0934848 magnetization free energy = -0.676796486989E+03 energy without entropy= -0.676796486989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9302 2 -34.9302 3 -34.7502 4 -34.7502 5 -34.4255 6 -34.4255 7 -34.4255 8 -34.4255 9 -38.3904 10 -39.1987 11 -38.4052 12 -38.4052 13 -38.3877 14 -38.3877 15 -38.3877 16 -38.3877 17 -94.6813 18 -94.6814 19 -94.6813 20 -94.6814 21 -94.5127 22 -94.5127 23 -94.5127 24 -94.5127 25 -93.6654 26 -93.6654 27 -93.4137 28 -93.4137 29 -92.9136 30 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0.001631 24.59759 5.96612 6.09768 -0.005759 0.037450 0.001631 13.33999 5.96612 2.98998 0.005759 0.037450 -0.001631 22.06235 3.11094 2.55757 0.049453 -0.000116 0.045799 15.87523 3.11094 6.53009 -0.049453 -0.000116 -0.045799 6.17887 4.80560 6.58480 -0.049453 0.000116 -0.045799 12.36599 4.80560 2.61228 0.049453 0.000116 0.045799 12.95007 0.00000 7.60041 -0.041124 0.000000 0.055873 5.59480 0.00000 1.59667 0.041124 0.000000 -0.055873 11.93958 0.00000 8.85377 0.015682 0.000000 -0.001445 6.60528 0.00000 0.34331 -0.015682 0.000000 0.001445 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9390399579 eV energy without entropy= -689.9390399579 energy(sigma->0) = -689.93903996 d Force = 0.1440385E-01[ 0.114E-01, 0.174E-01] d Energy = 0.1461052E-01-0.207E-03 d Force =-0.2523012E+01[-0.251E+01,-0.254E+01] d Ewald =-0.1937142E+01-0.586E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014611 1 .order -0.014576 -0.017612 -0.011540 (g-gl).g = 0.800E-01 g.g = 0.891E-01 gl.gl = 0.529E-01 g(Force) = 0.889E-01 g(Stress)= 0.192E-03 ortho = 0.248E-02 gamma = 1.51150 trial = 0.18969 opt step = 0.55018 (harmonic = 0.55018) maximal distance =0.03646865 next E = -689.949970 (d E = -0.02554) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2030936E-01 (-0.1244894E+01) number of electron 560.0000000 magnetization augmentation part 35.0932760 magnetization free energy = -0.676776175264E+03 energy without entropy= -0.676776175264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2327135E-01 (-0.2678880E-01) number of electron 560.0000000 magnetization augmentation part 35.0910843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 1.0054 free energy = -0.676799446619E+03 energy without entropy= -0.676799446619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1624698E-02 (-0.4637577E-03) number of electron 560.0000000 magnetization augmentation part 35.0929088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 1.0531 1.9428 free energy = -0.676797821921E+03 energy without entropy= -0.676797821921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1264012E-03 (-0.3760374E-03) number of electron 560.0000000 magnetization augmentation part 35.0937659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 2.1887 1.0037 1.0037 free energy = -0.676797695520E+03 energy without entropy= -0.676797695520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2740166E-04 (-0.5412162E-04) number of electron 560.0000000 magnetization augmentation part 35.0930777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 2.3714 1.1217 1.1217 0.8508 free energy = -0.676797722922E+03 energy without entropy= -0.676797722922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.8764466E-05 (-0.1205586E-04) number of electron 560.0000000 magnetization augmentation part 35.0928922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 2.3957 1.1295 1.1295 1.0715 1.0715 free energy = -0.676797731686E+03 energy without entropy= -0.676797731686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2949993E-05 (-0.1329014E-05) number of electron 560.0000000 magnetization augmentation part 35.0928922 magnetization free energy = -0.676797728736E+03 energy without entropy= -0.676797728736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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-0.000000 0.010216 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9501458865 eV energy without entropy= -689.9501458865 energy(sigma->0) = -689.95014589 d Force = 0.1101810E-01[ 0.334E-03, 0.217E-01] d Energy = 0.1110593E-01-0.878E-04 d Force =-0.4709197E+01[-0.465E+01,-0.477E+01] d Ewald =-0.3592687E+01-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1233066E-03 (-0.2501099E+00) number of electron 559.9999998 magnetization augmentation part 35.0905321 magnetization free energy = -0.676797854993E+03 energy without entropy= -0.676797854993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.4532112E-02 (-0.5282760E-02) number of electron 559.9999998 magnetization augmentation part 35.0939664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 0.9788 free energy = -0.676802387104E+03 energy without entropy= -0.676802387104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.3429597E-03 (-0.9917826E-04) number of electron 559.9999998 magnetization augmentation part 35.0965811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 1.0194 2.1277 free energy = -0.676802044145E+03 energy without entropy= -0.676802044145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2262872E-04 (-0.8226687E-04) number of electron 559.9999998 magnetization augmentation part 35.0966880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.3325 0.9932 0.9932 free energy = -0.676802021516E+03 energy without entropy= -0.676802021516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1448177E-05 (-0.1309095E-04) number of electron 559.9999998 magnetization augmentation part 35.0959404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.4169 1.1139 1.1139 0.8152 free energy = -0.676802022964E+03 energy without entropy= -0.676802022964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6464 total energy-change (2. order) :-0.9357682E-06 (-0.2828944E-05) number of electron 559.9999998 magnetization augmentation part 35.0959404 magnetization free energy = -0.676802023900E+03 energy without entropy= -0.676802023900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9450 2 -34.9450 3 -34.7625 4 -34.7625 5 -34.4257 6 -34.4258 7 -34.4257 8 -34.4258 9 -38.4031 10 -39.1865 11 -38.4091 12 -38.4091 13 -38.3912 14 -38.3912 15 -38.3912 16 -38.3912 17 -94.6839 18 -94.6839 19 -94.6839 20 -94.6839 21 -94.5022 22 -94.5022 23 -94.5022 24 -94.5022 25 -93.6553 26 -93.6553 27 -93.4129 28 -93.4129 29 -92.9187 30 -92.9187 31 -92.9187 32 -92.9187 33 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1.37907 5.06497 -0.015293 0.051043 -0.070406 10.68966 1.37907 4.12223 0.015293 0.051043 0.070406 19.95824 1.36672 8.81350 -0.019703 -0.029589 -0.071467 18.00486 1.36672 0.25552 0.019703 -0.029589 0.071467 8.30090 6.54357 0.31462 0.019703 0.029589 0.071467 10.25429 6.54357 8.87259 -0.019703 0.029589 -0.071467 20.81296 2.89482 1.39618 -0.010125 -0.004333 0.034745 17.15014 2.89482 7.67284 0.010125 -0.004333 -0.034745 7.44618 5.01547 7.73193 0.010125 0.004333 -0.034745 11.10901 5.01547 1.45527 -0.010125 0.004333 0.034745 22.34006 5.34889 4.76403 0.094730 0.018555 0.016617 15.62305 5.34889 4.30499 -0.094730 0.018555 -0.016617 5.91909 2.56141 4.36408 -0.094730 -0.018555 -0.016617 12.63610 2.56141 4.82313 0.094730 -0.018555 0.016617 3.39072 2.63311 0.11260 -0.052996 -0.002982 0.027475 15.16447 2.63311 9.07461 0.052996 -0.002982 -0.027475 24.86842 5.27719 9.01551 0.052996 0.002982 -0.027475 13.09468 5.27719 0.05351 -0.052996 0.002982 0.027475 0.80688 0.00000 2.15721 -0.038109 -0.000000 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5.71723 1.14200 -0.010969 -0.003690 -0.054992 17.14421 5.71723 7.92702 0.010969 -0.003690 0.054992 7.44025 2.19307 7.98612 0.010969 0.003690 0.054992 11.11494 2.19307 1.20109 -0.010969 0.003690 -0.054992 19.97897 6.24096 2.33020 0.055911 -0.045277 -0.020938 17.98413 6.24096 6.73882 -0.055911 -0.045277 0.020938 8.28017 1.66934 6.79791 -0.055911 0.045277 0.020938 10.27502 1.66934 2.38930 0.055911 0.045277 -0.020938 20.09035 1.77816 5.60186 -0.031790 0.050588 -0.020454 17.87276 1.77816 3.46716 0.031790 0.050588 0.020454 8.16880 6.13213 3.52625 0.031790 -0.050588 0.020454 10.38639 6.13213 5.66095 -0.031790 -0.050588 -0.020454 19.03575 1.45190 6.70869 -0.016594 0.022706 -0.007373 18.92735 1.45190 2.36033 0.016594 0.022706 0.007373 9.22340 6.45840 2.41943 0.016594 -0.022706 0.007373 9.33179 6.45840 6.76778 -0.016594 -0.022706 -0.007373 3.64567 1.94821 3.04229 -0.021797 0.044122 -0.013278 14.90952 1.94821 6.14492 0.021797 0.044122 0.013278 24.61348 5.96208 6.08583 0.021797 -0.044122 0.013278 13.34962 5.96208 2.98319 -0.021797 -0.044122 -0.013278 22.07895 3.11153 2.54609 0.001484 -0.006760 0.011139 15.88415 3.11153 6.52293 -0.001484 -0.006760 -0.011139 6.18019 4.79876 6.58203 -0.001484 0.006760 -0.011139 12.37500 4.79876 2.60518 0.001484 0.006760 0.011139 12.95987 0.00000 7.60861 0.028284 -0.000000 0.041358 5.59532 0.00000 1.57860 -0.028284 -0.000000 -0.041358 11.93825 0.00000 8.85282 0.030671 -0.000000 0.014652 6.61694 0.00000 0.33438 -0.030671 -0.000000 -0.014652 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9611364842 eV energy without entropy= -689.9611364842 energy(sigma->0) = -689.96113648 d Force = 0.1082115E-01[ 0.892E-02, 0.127E-01] d Energy = 0.1099060E-01-0.169E-03 d Force =-0.4145615E+01[-0.413E+01,-0.416E+01] d Ewald =-0.2269449E+01-0.188E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010991 1 .order -0.010999 -0.012991 -0.009007 (g-gl).g = 0.541E-01 g.g = 0.493E-01 gl.gl = 0.891E-01 g(Force) = 0.480E-01 g(Stress)= 0.132E-02 ortho = 0.455E-03 gamma = 0.60706 trial = 0.26179 opt step = 0.85358 (harmonic = 0.85358) maximal distance =0.03678538 next E = -689.971325 (d E = -0.02118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2605789E-01 (-0.1275716E+01) number of electron 559.9999993 magnetization augmentation part 35.0904286 magnetization free energy = -0.676775965075E+03 energy without entropy= -0.676775965075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2308796E-01 (-0.2701554E-01) number of electron 559.9999993 magnetization augmentation part 35.0986404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 0.9836 free energy = -0.676799053034E+03 energy without entropy= -0.676799053034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.1751967E-02 (-0.5095563E-03) number of electron 559.9999993 magnetization augmentation part 35.1037539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 1.0191 2.1261 free energy = -0.676797301067E+03 energy without entropy= -0.676797301067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1002456E-03 (-0.4165538E-03) number of electron 559.9999993 magnetization augmentation part 35.1036706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 2.3280 0.9957 0.9957 free energy = -0.676797200822E+03 energy without entropy= -0.676797200822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1375047E-05 (-0.6703325E-04) number of electron 559.9999993 magnetization augmentation part 35.1020026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.4087 1.1103 1.1103 0.8135 free energy = -0.676797202197E+03 energy without entropy= -0.676797202197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1478606E-05 (-0.1436600E-04) number of electron 559.9999993 magnetization augmentation part 35.1018308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 2.3996 1.0023 1.0023 1.1193 1.1193 free energy = -0.676797203675E+03 energy without entropy= -0.676797203675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) : 0.4629146E-05 (-0.1640637E-05) number of electron 559.9999993 magnetization augmentation part 35.1018308 magnetization free energy = -0.676797199046E+03 energy without entropy= -0.676797199046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9453 2 -34.9453 3 -34.7755 4 -34.7755 5 -34.4289 6 -34.4289 7 -34.4289 8 -34.4289 9 -38.3763 10 -39.1723 11 -38.4085 12 -38.4085 13 -38.3898 14 -38.3898 15 -38.3898 16 -38.3898 17 -94.6758 18 -94.6758 19 -94.6758 20 -94.6758 21 -94.4947 22 -94.4947 23 -94.4947 24 -94.4947 25 -93.6510 26 -93.6510 27 -93.4241 28 -93.4241 29 -92.9149 30 -92.9149 31 -92.9149 32 -92.9149 33 -74.0751 34 -74.0751 35 -74.0751 36 -74.0751 37 -74.1809 38 -74.1809 39 -74.1809 40 -74.1809 41 -74.2312 42 -74.2312 43 -74.2312 44 -74.2312 45 -74.4059 46 -74.4059 47 -74.4059 48 -74.4059 49 -74.2833 50 -74.2833 51 -74.2833 52 -74.2833 53 -74.1894 54 -74.1894 55 -74.1894 56 -74.1894 57 -74.3349 58 -74.3349 59 -74.3349 60 -74.3349 61 -73.8861 62 -73.8861 63 -73.8861 64 -73.8861 65 -75.2199 66 -75.2199 67 -74.3096 68 -74.3096 69 -74.7966 70 -74.7966 71 -74.7966 72 -74.7966 73 -74.2353 74 -74.2353 75 -74.2353 76 -74.2353 77 -74.7192 78 -74.7192 79 -74.7192 80 -74.7192 81 -74.5787 82 -74.5787 83 -74.5787 84 -74.5787 85 -74.6554 86 -74.6554 87 -38.4840 88 -38.4840 89 -38.7988 90 -38.7988 91 -37.4123 92 -37.4123 93 -38.3255 94 -38.3255 95 -37.8498 96 -37.8498 97 -37.8498 98 -37.8498 99 -38.3962 100 -38.3963 101 -38.3962 102 -38.3963 103 -37.6258 104 -37.6257 105 -37.6258 106 -37.6257 107 -37.8625 108 -37.8625 109 -37.8625 110 -37.8625 111 -38.3746 112 -38.3745 113 -38.3746 114 -38.3745 115 -38.4071 116 -38.4071 117 -38.4071 118 -38.4071 119 -38.1418 120 -38.1419 121 -38.1418 122 -38.1419 123 -37.7562 124 -37.7563 125 -37.7562 126 -37.7563 127 -38.1181 128 -38.1181 129 -38.2842 130 -38.2842 E-fermi : 0.0995 XC(G=0): -8.8727 alpha+bet : -8.2545 Fermi energy: 0.0995300586 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6820 2.00000 2 -27.6819 2.00000 3 -27.5220 2.00000 4 -27.5220 2.00000 5 -27.1780 2.00000 6 -27.1778 2.00000 7 -27.1707 2.00000 8 -27.1705 2.00000 9 -23.2572 2.00000 10 -23.2458 2.00000 11 -23.1846 2.00000 12 -23.1816 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0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.002 0.006 0.000 0.002 -0.001 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3123046 Edisp (eV): -13.17411 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1209.81963 1209.81963 1209.81963 Ewald -5684.50748 -8279.56835 -7784.76788 -0.00000 0.00000 389.02655 Hartree 5557.71699 3842.78081 4116.24374 -0.00000 -0.00011 342.19723 E(xc) -2512.66789 -2517.49622 -2515.21472 0.00024 0.00001 0.91116 Local -8214.05694 -4084.15743 -4741.39223 0.00188 0.00015 -744.89269 n-local -692.59715 -701.72932 -699.12308 0.00593 -0.00024 -2.77751 augment 156.48346 167.32486 159.22431 -0.00046 -0.00005 2.30620 Kinetic 10192.94402 10377.62074 10269.16747 0.00387 -0.00013 13.77888 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.29524 -14.36256 -13.68182 -0.00000 0.00000 0.51071 ------------------------------------------------------------------------------------- Total -0.16060 0.23217 0.27543 0.00000 0.00000 1.06053 in kB -0.18028 0.26062 0.30918 0.00000 0.00000 1.19050 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1427.26 direct lattice vectors reciprocal lattice vectors 19.419164346 0.000000000 -0.121706554 0.051525199 -0.063249029 0.004735194 9.709582173 7.905259651 -0.060853277 0.000000000 0.126498059 0.000000000 -0.854921397 0.000000000 9.302679471 0.000674102 0.000000000 0.107557861 length of vectors 19.419545730 12.520895305 9.341880749 0.081717244 0.126498059 0.107559973 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.32920 -0.019024 -0.000000 -0.070719 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9713066614 eV energy without entropy= -689.9713066614 energy(sigma->0) = -689.97130666 d Force = 0.1049044E-01[ 0.814E-03, 0.202E-01] d Energy = 0.1017018E-01 0.320E-03 d Force =-0.9243996E+01[-0.916E+01,-0.933E+01] d Ewald =-0.5000249E+01-0.424E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1683819E-02 (-0.3338046E+00) number of electron 559.9999994 magnetization augmentation part 35.0943871 magnetization free energy = -0.676795519856E+03 energy without entropy= -0.676795519856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.6086031E-02 (-0.7351709E-02) number of electron 559.9999994 magnetization augmentation part 35.1000967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 0.9761 free energy = -0.676801605887E+03 energy without entropy= -0.676801605887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.4486987E-03 (-0.1839279E-03) number of electron 559.9999994 magnetization augmentation part 35.1008713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 1.1031 1.6353 free energy = -0.676801157189E+03 energy without entropy= -0.676801157189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2324038E-04 (-0.8369576E-04) number of electron 559.9999994 magnetization augmentation part 35.0997672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 2.2523 1.0203 1.0203 free energy = -0.676801133948E+03 energy without entropy= -0.676801133948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) :-0.1657318E-04 (-0.1403554E-04) number of electron 559.9999994 magnetization augmentation part 35.0999357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.4275 1.0883 1.0883 0.8432 free energy = -0.676801150521E+03 energy without entropy= -0.676801150521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.2624634E-05 (-0.2643527E-05) number of electron 559.9999994 magnetization augmentation part 35.0999357 magnetization free energy = -0.676801153146E+03 energy without entropy= -0.676801153146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9474 2 -34.9474 3 -34.7731 4 -34.7731 5 -34.4267 6 -34.4267 7 -34.4267 8 -34.4267 9 -38.3833 10 -39.1576 11 -38.4057 12 -38.4057 13 -38.3914 14 -38.3914 15 -38.3914 16 -38.3914 17 -94.6853 18 -94.6853 19 -94.6853 20 -94.6853 21 -94.4920 22 -94.4920 23 -94.4920 24 -94.4920 25 -93.6372 26 -93.6372 27 -93.4156 28 -93.4156 29 -92.9120 30 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0.019364 0.026275 24.63392 5.95530 6.07970 0.019311 -0.019364 0.026275 13.36025 5.95530 2.97873 -0.019311 -0.019364 -0.026275 22.09811 3.11152 2.54048 0.035976 -0.019431 0.020299 15.89606 3.11152 6.51795 -0.035976 -0.019431 -0.020299 6.18375 4.79134 6.57870 -0.035976 0.019431 -0.020299 12.38580 4.79134 2.60124 0.035976 0.019431 0.020299 12.97419 0.00000 7.62076 -0.012893 -0.000000 0.020821 5.59536 0.00000 1.55918 0.012893 -0.000000 -0.020821 11.94132 0.00000 8.85360 0.017146 -0.000000 0.019019 6.62822 0.00000 0.32634 -0.017146 -0.000000 -0.019019 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9836306683 eV energy without entropy= -689.9836306683 energy(sigma->0) = -689.98363067 d Force = 0.1256603E-01[ 0.933E-02, 0.158E-01] d Energy = 0.1232401E-01 0.242E-03 d Force = 0.1717971E+01[ 0.174E+01, 0.169E+01] d Ewald = 0.3662339E+01-0.194E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012324 1 .order -0.012301 -0.015675 -0.008928 (g-gl).g = 0.571E-01 g.g = 0.596E-01 gl.gl = 0.493E-01 g(Force) = 0.587E-01 g(Stress)= 0.892E-03 ortho = 0.171E-03 gamma = 1.15686 trial = 0.26222 opt step = 0.60922 (harmonic = 0.60922) maximal distance =0.03175875 next E = -689.989515 (d E = -0.01821) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1492202E-01 (-0.5837186E+00) number of electron 560.0000004 magnetization augmentation part 35.0902475 magnetization free energy = -0.676786228505E+03 energy without entropy= -0.676786228505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1066439E-01 (-0.1285800E-01) number of electron 560.0000004 magnetization augmentation part 35.0979498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 0.9788 free energy = -0.676796892895E+03 energy without entropy= -0.676796892895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.7824289E-03 (-0.3177555E-03) number of electron 560.0000004 magnetization augmentation part 35.0988911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 1.0970 1.6493 free energy = -0.676796110466E+03 energy without entropy= -0.676796110466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.3633007E-04 (-0.1443635E-03) number of electron 560.0000004 magnetization augmentation part 35.0973585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 2.2645 1.0242 1.0242 free energy = -0.676796074136E+03 energy without entropy= -0.676796074136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) :-0.2784745E-04 (-0.2494078E-04) number of electron 560.0000004 magnetization augmentation part 35.0976385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.4330 1.0900 1.0900 0.8407 free energy = -0.676796101983E+03 energy without entropy= -0.676796101983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) 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0.307E-03 0.188E-07 0.776E-06 ----------------------------------------------------------------------------------------------- 0.402E-10 0.704E-10 -.329E-09 -.433E-12 -.547E-13 -.313E-12 0.115E-13 -.711E-14 0.000E+00 0.318E-11 -.640E-11 0.865E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16545 0.00000 3.86958 0.064501 0.000000 0.014968 5.41111 0.00000 5.30899 -0.064501 0.000000 -0.014968 2.89557 0.00000 8.43731 -0.009108 0.000000 -0.011508 15.68099 0.00000 0.74126 0.009108 0.000000 0.011508 22.49732 4.94387 7.70138 -0.007185 -0.008045 0.030198 15.51109 4.94387 1.35594 0.007185 -0.008045 -0.030198 5.79516 2.95582 1.41656 0.007185 0.008045 -0.030198 12.78140 2.95582 7.76201 -0.007185 0.008045 0.030198 9.28828 0.00000 4.58929 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.43032 3.94984 4.61960 -0.000000 0.000000 0.000000 14.14624 3.94984 4.55897 -0.000000 0.000000 0.000000 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0.027876 -0.044328 12.39066 4.78826 2.60067 0.088941 0.027876 0.044328 12.98092 0.00000 7.62796 -0.006723 0.000000 0.000345 5.59564 0.00000 1.55061 0.006723 0.000000 -0.000345 11.94355 0.00000 8.85601 0.015105 0.000000 -0.048748 6.63301 0.00000 0.32256 -0.015105 0.000000 0.048748 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9895135589 eV energy without entropy= -689.9895135589 energy(sigma->0) = -689.98951356 d Force = 0.6579374E-02[ 0.819E-03, 0.123E-01] d Energy = 0.5882891E-02 0.696E-03 d Force = 0.2346670E+01[ 0.239E+01, 0.231E+01] d Ewald = 0.4917550E+01-0.257E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2703580E-02 (-0.2946601E+00) number of electron 560.0000015 magnetization augmentation part 35.0897467 magnetization free energy = -0.676793398404E+03 energy without entropy= -0.676793398404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.5578890E-02 (-0.6741725E-02) number of electron 560.0000015 magnetization augmentation part 35.0960610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9906 0.9906 free energy = -0.676798977293E+03 energy without entropy= -0.676798977293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.4192477E-03 (-0.1425763E-03) number of electron 560.0000015 magnetization augmentation part 35.0953945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 1.0357 1.9933 free energy = -0.676798558046E+03 energy without entropy= -0.676798558046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.5971939E-05 (-0.1003573E-03) number of electron 560.0000015 magnetization augmentation part 35.0935505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 2.2872 0.9970 0.9970 free energy = -0.676798564018E+03 energy without entropy= -0.676798564018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.8258343E-05 (-0.1614524E-04) number of electron 560.0000015 magnetization augmentation part 35.0939327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.4408 0.8284 1.1208 1.1208 free energy = -0.676798572276E+03 energy without entropy= -0.676798572276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6432 total energy-change (2. order) :-0.1847598E-05 (-0.3474538E-05) number of electron 560.0000015 magnetization augmentation part 35.0939327 magnetization free energy = -0.676798574124E+03 energy without entropy= -0.676798574124E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9542 2 -34.9542 3 -34.7707 4 -34.7707 5 -34.4252 6 -34.4252 7 -34.4252 8 -34.4252 9 -38.3823 10 -39.1278 11 -38.4024 12 -38.4024 13 -38.3876 14 -38.3876 15 -38.3876 16 -38.3876 17 -94.7069 18 -94.7069 19 -94.7069 20 -94.7069 21 -94.4808 22 -94.4808 23 -94.4808 24 -94.4808 25 -93.6152 26 -93.6152 27 -93.4009 28 -93.4009 29 -92.9075 30 -92.9075 31 -92.9075 32 -92.9075 33 -74.0755 34 -74.0755 35 -74.0755 36 -74.0755 37 -74.2088 38 -74.2088 39 -74.2088 40 -74.2088 41 -74.2455 42 -74.2455 43 -74.2455 44 -74.2455 45 -74.4346 46 -74.4346 47 -74.4346 48 -74.4346 49 -74.2601 50 -74.2601 51 -74.2601 52 -74.2601 53 -74.1848 54 -74.1848 55 -74.1848 56 -74.1848 57 -74.3689 58 -74.3689 59 -74.3689 60 -74.3689 61 -73.8523 62 -73.8523 63 -73.8523 64 -73.8523 65 -75.2429 66 -75.2429 67 -74.2745 68 -74.2745 69 -74.7903 70 -74.7903 71 -74.7903 72 -74.7903 73 -74.2273 74 -74.2274 75 -74.2273 76 -74.2274 77 -74.7210 78 -74.7210 79 -74.7210 80 -74.7210 81 -74.5801 82 -74.5801 83 -74.5801 84 -74.5801 85 -74.6428 86 -74.6428 87 -38.5559 88 -38.5559 89 -38.8834 90 -38.8834 91 -37.4177 92 -37.4177 93 -38.3124 94 -38.3124 95 -37.8570 96 -37.8570 97 -37.8570 98 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0.007043 0.011587 3.85093 0.00000 2.37564 -0.008919 0.000000 -0.027668 14.72720 0.00000 6.80505 0.008919 0.000000 0.027668 2.07340 0.00000 5.31677 -0.017616 0.000000 -0.000622 16.50473 0.00000 3.86392 0.017616 0.000000 0.000622 22.87978 6.11872 1.20023 0.043300 0.005646 -0.011671 15.13066 6.11872 7.86157 -0.043300 0.005646 0.011671 5.41451 1.77975 7.92101 -0.043300 -0.005646 0.011671 13.16362 1.77975 1.25967 0.043300 -0.005646 -0.011671 20.00332 3.78315 8.46172 0.012526 0.003145 0.003960 18.00712 3.78315 0.60008 -0.012526 0.003145 -0.003960 8.29097 4.11532 0.65953 -0.012526 -0.003145 -0.003960 10.28716 4.11532 8.52116 0.012526 -0.003145 0.003960 20.48415 4.10093 3.81238 0.078060 0.019770 0.022346 17.52629 4.10093 5.24941 -0.078060 0.019770 -0.022346 7.81014 3.79754 5.30886 -0.078060 -0.019770 -0.022346 10.76800 3.79754 3.87183 0.078060 -0.019770 0.022346 20.31763 5.07011 6.01520 0.055680 -0.011283 0.025055 17.69281 5.07011 3.04660 -0.055680 -0.011283 -0.025055 7.97666 2.82836 3.10605 -0.055680 0.011283 -0.025055 10.60148 2.82836 6.07464 0.055680 0.011283 0.025055 20.42429 6.51625 4.05471 0.011348 0.050488 0.019654 17.58615 6.51625 5.00709 -0.011348 0.050488 -0.019654 7.86999 1.38221 5.06653 -0.011348 -0.050488 -0.019654 10.70814 1.38221 4.11416 0.011348 -0.050488 0.019654 19.97929 1.36669 8.79102 -0.009292 0.035072 -0.015523 18.03115 1.36669 0.27078 0.009292 0.035072 0.015523 8.31500 6.53177 0.33022 0.009292 -0.035072 0.015523 10.26314 6.53177 8.85047 -0.009292 -0.035072 -0.015523 20.83155 2.87919 1.39916 -0.019538 0.013031 -0.045130 17.17888 2.87919 7.66264 0.019538 0.013031 0.045130 7.46273 5.01927 7.72208 0.019538 -0.013031 0.045130 11.11540 5.01927 1.45860 -0.019538 -0.013031 -0.045130 22.37049 5.33687 4.75752 -0.036924 -0.035468 0.036739 15.63995 5.33687 4.30428 0.036924 -0.035468 -0.036739 5.92380 2.56160 4.36373 0.036924 0.035468 -0.036739 12.65433 2.56160 4.81696 -0.036924 0.035468 0.036739 3.38363 2.63409 0.11551 -0.000646 -0.005958 0.007291 15.19450 2.63409 9.06518 0.000646 -0.005958 -0.007291 24.91065 5.26438 9.00573 0.000646 0.005958 -0.007291 13.09979 5.26438 0.05606 -0.000646 0.005958 0.007291 0.80165 0.00000 2.12823 -0.100900 0.000000 -0.062255 17.77648 0.00000 7.05245 0.100900 0.000000 0.062255 9.85280 0.00000 6.54481 -0.046816 0.000000 -0.094282 8.72534 0.00000 2.63588 0.046816 0.000000 0.094282 3.43467 2.76506 6.01106 0.012833 0.042405 -0.038037 15.14346 2.76506 3.16963 -0.012833 0.042405 0.038037 24.85961 5.13341 3.11019 -0.012833 -0.042405 0.038037 13.15083 5.13341 5.95161 0.012833 -0.042405 -0.038037 19.92476 5.75729 1.48048 -0.018194 -0.001761 0.005613 18.08568 5.75729 7.58132 0.018194 -0.001761 -0.005613 8.36953 2.14117 7.64076 0.018194 0.001761 -0.005613 10.20860 2.14117 1.53993 -0.018194 0.001761 0.005613 19.33673 2.14309 6.05537 -0.040567 -0.026704 -0.022848 18.67371 2.14309 3.00643 0.040567 -0.026704 0.022848 8.95756 5.75537 3.06587 0.040567 0.026704 0.022848 9.62057 5.75537 6.11482 -0.040567 0.026704 -0.022848 3.53169 2.92527 3.13083 0.003540 0.001996 0.032737 15.04644 2.92527 6.04986 -0.003540 0.001996 -0.032737 24.76259 4.97319 5.99041 -0.003540 -0.001996 -0.032737 13.24785 4.97319 3.07139 0.003540 -0.001996 0.032737 12.02019 0.00000 7.88004 0.013465 0.000000 0.052385 6.55794 0.00000 1.30065 -0.013465 0.000000 -0.052385 1.76574 0.00000 1.89645 0.019804 0.000000 0.025877 16.81239 0.00000 7.28424 -0.019804 0.000000 -0.025877 0.85350 0.00000 3.10962 -0.078225 0.000000 0.040650 17.72464 0.00000 6.07106 0.078225 0.000000 -0.040650 10.78329 0.00000 6.91429 -0.092446 0.000000 0.087820 7.79484 0.00000 2.26639 0.092446 0.000000 -0.087820 9.29898 0.00000 7.34522 -0.023629 0.000000 -0.059755 9.27915 0.00000 1.83547 0.023629 0.000000 0.059755 4.06123 2.41245 6.71711 0.013619 -0.026112 -0.022330 14.51690 2.41245 2.46358 -0.013619 -0.026112 0.022330 24.23305 5.48602 2.40414 -0.013619 0.026112 0.022330 13.77739 5.48602 6.65766 0.013619 0.026112 -0.022330 2.92531 1.99483 5.67067 -0.021720 -0.083245 0.015783 15.65283 1.99483 3.51002 0.021720 -0.083245 -0.015783 25.36898 5.90363 3.45057 0.021720 0.083245 -0.015783 12.64146 5.90363 5.61122 -0.021720 0.083245 0.015783 20.84104 5.69791 1.11290 -0.045534 -0.010023 -0.065968 17.16940 5.69791 7.94890 0.045534 -0.010023 0.065968 7.45324 2.20056 8.00834 0.045534 0.010023 0.065968 11.12489 2.20056 1.17235 -0.045534 0.010023 -0.065968 20.07215 6.21863 2.34514 -0.006596 -0.033562 -0.068988 17.93829 6.21863 6.71665 0.006596 -0.033562 0.068988 8.22213 1.67983 6.77610 0.006596 0.033562 0.068988 10.35600 1.67983 2.40459 -0.006596 0.033562 -0.068988 20.10164 1.79247 5.55729 -0.025175 0.038450 -0.018173 17.90880 1.79247 3.50451 0.025175 0.038450 0.018173 8.19265 6.10600 3.56395 0.025175 -0.038450 0.018173 10.38549 6.10600 5.61674 -0.025175 -0.038450 -0.018173 19.07574 1.44259 6.68707 0.004954 0.034473 0.018776 18.93470 1.44259 2.37473 -0.004954 0.034473 -0.018776 9.21854 6.45588 2.43417 -0.004954 -0.034473 -0.018776 9.35959 6.45588 6.74652 0.004954 -0.034473 0.018776 3.64893 1.94786 3.03790 -0.008650 0.025340 -0.025020 14.92920 1.94786 6.14279 0.008650 0.025340 0.025020 24.64536 5.95061 6.08334 0.008650 -0.025340 0.025020 13.36508 5.95061 2.97845 -0.008650 -0.025340 -0.025020 22.10900 3.11120 2.54324 0.023279 -0.004767 0.007847 15.90144 3.11120 6.51856 -0.023279 -0.004767 -0.007847 6.18529 4.78727 6.57801 -0.023279 0.004767 -0.007847 12.39285 4.78727 2.60268 0.023279 0.004767 0.007847 12.98315 0.00000 7.63446 0.004531 0.000000 -0.007480 5.59498 0.00000 1.54623 -0.004531 0.000000 0.007480 11.94376 0.00000 8.85883 0.013325 0.000000 -0.003806 6.63437 0.00000 0.32186 -0.013325 0.000000 0.003806 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9988475257 eV energy without entropy= -689.9988475257 energy(sigma->0) = -689.99884753 d Force = 0.9154837E-02[ 0.568E-02, 0.126E-01] d Energy = 0.9333967E-02-0.179E-03 d Force = 0.2811867E+01[ 0.282E+01, 0.280E+01] d Ewald = 0.4161609E+01-0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009334 1 .order -0.009297 -0.012694 -0.005901 (g-gl).g = 0.375E-01 g.g = 0.386E-01 gl.gl = 0.596E-01 g(Force) = 0.366E-01 g(Stress)= 0.199E-02 ortho =-0.495E-03 gamma = 0.62934 trial = 0.33162 opt step = 0.61969 (harmonic = 0.61969) maximal distance =0.02028140 next E = -690.001374 (d E = -0.01186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.7201749E-02 (-0.2222828E+00) number of electron 560.0000023 magnetization augmentation part 35.0870362 magnetization free energy = -0.676791370527E+03 energy without entropy= -0.676791370527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.4202793E-02 (-0.5075575E-02) number of electron 560.0000023 magnetization augmentation part 35.0924866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 0.9944 free energy = -0.676795573320E+03 energy without entropy= -0.676795573320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.3191482E-03 (-0.1064223E-03) number of electron 560.0000023 magnetization augmentation part 35.0919351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 1.0356 1.9923 free energy = -0.676795254172E+03 energy without entropy= -0.676795254172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.3423724E-05 (-0.7501843E-04) number of electron 560.0000023 magnetization augmentation part 35.0903596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 2.2933 0.9973 0.9973 free energy = -0.676795257596E+03 energy without entropy= -0.676795257596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.6999377E-05 (-0.1204122E-04) number of electron 560.0000023 magnetization augmentation part 35.0906479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.4380 0.8303 1.1220 1.1220 free energy = -0.676795264595E+03 energy without entropy= -0.676795264595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) :-0.1287481E-05 (-0.2486534E-05) number of electron 560.0000023 magnetization augmentation part 35.0906479 magnetization free energy = -0.676795265883E+03 energy without entropy= -0.676795265883E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9575 2 -34.9575 3 -34.7741 4 -34.7741 5 -34.4276 6 -34.4276 7 -34.4276 8 -34.4276 9 -38.3681 10 -39.1201 11 -38.4032 12 -38.4032 13 -38.3808 14 -38.3808 15 -38.3808 16 -38.3808 17 -94.7132 18 -94.7132 19 -94.7132 20 -94.7132 21 -94.4748 22 -94.4748 23 -94.4748 24 -94.4748 25 -93.6129 26 -93.6129 27 -93.3988 28 -93.3988 29 -92.9074 30 -92.9074 31 -92.9074 32 -92.9074 33 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-38.3819 116 -38.3819 117 -38.3819 118 -38.3819 119 -38.1256 120 -38.1257 121 -38.1256 122 -38.1257 123 -37.7722 124 -37.7723 125 -37.7722 126 -37.7723 127 -38.1105 128 -38.1105 129 -38.2583 130 -38.2583 E-fermi : 0.0946 XC(G=0): -8.8768 alpha+bet : -8.2596 Fermi energy: 0.0946266697 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6941 2.00000 2 -27.6940 2.00000 3 -27.5197 2.00000 4 -27.5197 2.00000 5 -27.1762 2.00000 6 -27.1760 2.00000 7 -27.1690 2.00000 8 -27.1688 2.00000 9 -23.2528 2.00000 10 -23.2412 2.00000 11 -23.1801 2.00000 12 -23.1770 2.00000 13 -22.9790 2.00000 14 -22.9691 2.00000 15 -22.9128 2.00000 16 -22.9051 2.00000 17 -19.9799 2.00000 18 -19.9618 2.00000 19 -19.5272 2.00000 20 -19.5121 2.00000 21 -19.4758 2.00000 22 -19.4696 2.00000 23 -19.4586 2.00000 24 -19.4189 2.00000 25 -19.4115 2.00000 26 -19.3992 2.00000 27 -19.3823 2.00000 28 -19.3625 2.00000 29 -19.3107 2.00000 30 -19.2870 2.00000 31 -19.2566 2.00000 32 -19.2392 2.00000 33 -19.2171 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13.36533 5.94957 2.97906 -0.008661 -0.067655 -0.019396 22.11109 3.11100 2.54601 -0.034709 0.015350 -0.024081 15.90111 3.11100 6.51968 0.034709 0.015350 0.024081 6.18475 4.78641 6.57810 0.034709 -0.015350 0.024081 12.39474 4.78641 2.60443 -0.034709 -0.015350 -0.024081 12.98509 0.00000 7.64010 0.014023 -0.000000 -0.014215 5.59441 0.00000 1.54243 -0.014023 -0.000000 0.014215 11.94395 0.00000 8.86129 0.011578 -0.000000 0.035205 6.63555 0.00000 0.32124 -0.011578 -0.000000 -0.035205 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0014336591 eV energy without entropy= -690.0014336591 energy(sigma->0) = -690.00143366 d Force = 0.2311594E-02[-0.312E-03, 0.493E-02] d Energy = 0.2586133E-02-0.275E-03 d Force = 0.2461037E+01[ 0.247E+01, 0.245E+01] d Ewald = 0.3634793E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3125857E-02 (-0.3460221E+00) number of electron 560.0000028 magnetization augmentation part 35.0808629 magnetization free energy = -0.676792138738E+03 energy without entropy= -0.676792138738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.6169444E-02 (-0.7855882E-02) number of electron 560.0000028 magnetization augmentation part 35.0903130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 1.0140 free energy = -0.676798308182E+03 energy without entropy= -0.676798308182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.4751159E-03 (-0.1585030E-03) number of electron 560.0000028 magnetization augmentation part 35.0927192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 1.1072 1.6621 free energy = -0.676797833066E+03 energy without entropy= -0.676797833066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.4466877E-04 (-0.9263277E-04) number of electron 560.0000028 magnetization augmentation part 35.0912864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.1847 1.0379 1.0379 free energy = -0.676797788397E+03 energy without entropy= -0.676797788397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7552 total energy-change (2. order) :-0.1173492E-04 (-0.1464449E-04) number of electron 560.0000028 magnetization augmentation part 35.0910903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.3941 1.1142 1.1142 0.8186 free energy = -0.676797800132E+03 energy without entropy= -0.676797800132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) :-0.3672292E-05 (-0.3072200E-05) number of electron 560.0000028 magnetization augmentation part 35.0910903 magnetization free energy = -0.676797803804E+03 energy without entropy= -0.676797803804E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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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 -14.741 0.220 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.220 -2.206 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.645 -0.000 -0.000 -16.402 -0.000 -0.000 -0.001 -0.001 -0.000 -16.651 0.002 -0.000 -16.408 0.002 -0.002 -0.003 -0.000 0.002 -16.651 -0.000 0.002 -16.408 0.000 0.000 -16.402 -0.000 -0.000 -16.155 -0.000 -0.000 -0.001 -0.001 -0.000 -16.408 0.002 -0.000 -16.161 0.002 -0.002 -0.003 -0.000 0.002 -16.408 -0.000 0.002 -16.162 -0.000 -0.000 -0.003 0.000 0.000 -0.003 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 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.001 0.000 -0.003 -0.001 -0.003 -0.001 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.016 -0.051 0.000 0.016 0.052 0.000 0.000 0.001 -0.001 0.002 -0.005 0.246 0.000 0.093 0.097 0.000 -0.082 -0.067 0.000 0.000 -0.000 -0.001 -0.006 0.000 0.000 3.816 0.000 0.000 -1.756 0.000 0.000 0.051 0.002 0.000 0.000 0.000 -0.016 0.093 0.000 3.374 0.019 0.000 -1.388 -0.001 0.000 0.000 0.044 -0.007 -0.003 -0.051 0.097 0.000 0.019 3.261 0.000 -0.001 -1.282 0.000 0.000 -0.031 -0.013 0.006 0.000 0.000 -1.756 0.000 0.000 1.709 0.000 0.000 -0.040 -0.002 0.000 0.000 0.000 0.016 -0.082 0.000 -1.388 -0.001 0.000 1.411 -0.018 0.000 0.000 -0.037 0.010 0.003 0.052 -0.067 0.000 -0.001 -1.282 0.000 -0.018 1.313 0.000 0.000 0.024 0.012 -0.001 0.000 0.000 0.051 0.000 0.000 -0.040 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 -0.000 0.000 0.044 -0.031 0.000 -0.037 0.024 0.000 0.000 0.007 0.001 -0.001 -0.001 -0.001 0.000 -0.007 -0.013 0.000 0.010 0.012 0.000 0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.003 0.006 0.000 0.003 -0.001 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3125810 Edisp (eV): -13.21407 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1210.92545 1210.92545 1210.92545 Ewald -5725.53999 -8301.54949 -7738.69160 -0.00000 0.00000 388.69934 Hartree 5535.40061 3837.13731 4130.80913 0.00004 -0.00014 331.60320 E(xc) -2512.68767 -2517.44168 -2514.93888 0.00025 0.00001 0.96784 Local -8154.70709 -4060.62538 -4795.63709 0.00182 0.00019 -730.46833 n-local -693.03201 -701.58465 -698.38357 0.00581 -0.00032 -2.61650 augment 156.51641 167.41751 158.72590 -0.00066 0.00047 2.11249 Kinetic 10196.02730 10379.96856 10261.50300 0.00377 -0.00020 9.53534 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.33158 -14.53251 -13.66550 -0.00000 0.00000 0.51406 ------------------------------------------------------------------------------------- Total -0.42856 -0.28488 0.64684 0.00000 0.00000 0.34744 in kB -0.48152 -0.32009 0.72678 0.00000 0.00000 0.39038 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1425.96 direct lattice vectors reciprocal lattice vectors 19.433089363 0.000000000 -0.111737875 0.051485708 -0.063329028 0.004710648 9.716544682 7.895273521 -0.055868937 0.000000000 0.126658057 0.000000000 -0.850787647 0.000000000 9.298807239 0.000618671 0.000000000 0.107597279 length of vectors 19.433410600 12.519972279 9.337647224 0.081752884 0.126658057 0.107599058 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0118745615 eV energy without entropy= -690.0118745615 energy(sigma->0) = -690.01187456 d Force = 0.9951136E-02[ 0.649E-02, 0.134E-01] d Energy = 0.1044090E-01-0.490E-03 d Force =-0.2049770E+01[-0.202E+01,-0.208E+01] d Ewald = 0.5605527E+00-0.261E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010441 1 .order -0.010426 -0.014138 -0.006713 (g-gl).g = 0.377E-01 g.g = 0.387E-01 gl.gl = 0.386E-01 g(Force) = 0.378E-01 g(Stress)= 0.934E-03 ortho =-0.666E-05 gamma = 0.97706 trial = 0.36507 opt step = 0.69515 (harmonic = 0.69515) maximal distance =0.02184819 next E = -690.014895 (d E = -0.01346) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.8656083E-02 (-0.2828799E+00) number of electron 560.0000029 magnetization augmentation part 35.0817697 magnetization free energy = -0.676789144049E+03 energy without entropy= -0.676789144049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5041472E-02 (-0.6427511E-02) number of electron 560.0000029 magnetization augmentation part 35.0903124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 1.0129 free energy = -0.676794185521E+03 energy without entropy= -0.676794185521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3923626E-03 (-0.1299905E-03) number of electron 560.0000029 magnetization augmentation part 35.0925888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 1.1067 1.6671 free energy = -0.676793793158E+03 energy without entropy= -0.676793793158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.4072237E-04 (-0.7605743E-04) number of electron 560.0000029 magnetization augmentation part 35.0913138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 2.1970 1.0353 1.0353 free energy = -0.676793752436E+03 energy without entropy= -0.676793752436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.9045900E-05 (-0.1227706E-04) number of electron 560.0000029 magnetization augmentation part 35.0911761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 2.3979 1.1139 1.1139 0.8182 free energy = -0.676793761482E+03 energy without entropy= -0.676793761482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.2639834E-05 (-0.2582659E-05) number of electron 560.0000029 magnetization augmentation part 35.0911761 magnetization free energy = -0.676793764122E+03 energy without entropy= -0.676793764122E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9565 2 -34.9565 3 -34.7649 4 -34.7649 5 -34.4106 6 -34.4106 7 -34.4106 8 -34.4106 9 -38.3537 10 -39.1013 11 -38.3687 12 -38.3687 13 -38.3952 14 -38.3952 15 -38.3952 16 -38.3952 17 -94.7175 18 -94.7175 19 -94.7175 20 -94.7175 21 -94.4651 22 -94.4651 23 -94.4651 24 -94.4651 25 -93.5922 26 -93.5922 27 -93.3955 28 -93.3955 29 -92.8994 30 -92.8994 31 -92.8994 32 -92.8994 33 -74.0707 34 -74.0707 35 -74.0707 36 -74.0707 37 -74.2408 38 -74.2408 39 -74.2408 40 -74.2408 41 -74.2586 42 -74.2586 43 -74.2586 44 -74.2586 45 -74.4436 46 -74.4436 47 -74.4436 48 -74.4436 49 -74.2600 50 -74.2600 51 -74.2600 52 -74.2600 53 -74.1796 54 -74.1796 55 -74.1796 56 -74.1796 57 -74.3532 58 -74.3532 59 -74.3532 60 -74.3532 61 -73.8064 62 -73.8064 63 -73.8064 64 -73.8064 65 -75.2486 66 -75.2486 67 -74.2691 68 -74.2691 69 -74.7619 70 -74.7620 71 -74.7619 72 -74.7620 73 -74.2576 74 -74.2576 75 -74.2576 76 -74.2576 77 -74.7202 78 -74.7202 79 -74.7202 80 -74.7202 81 -74.5798 82 -74.5798 83 -74.5798 84 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occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.015 -0.051 0.000 0.016 0.052 0.000 0.000 0.001 -0.001 0.002 -0.005 0.246 0.000 0.093 0.096 0.000 -0.082 -0.066 0.000 0.000 -0.000 -0.001 -0.006 0.000 0.000 3.814 0.000 0.000 -1.754 0.000 0.000 0.051 0.002 0.000 0.000 0.000 -0.015 0.093 0.000 3.374 0.020 0.000 -1.387 -0.001 0.000 0.000 0.044 -0.006 -0.003 -0.051 0.096 0.000 0.020 3.259 0.000 -0.001 -1.281 0.000 0.000 -0.031 -0.013 0.005 0.000 0.000 -1.754 0.000 0.000 1.707 0.000 0.000 -0.039 -0.002 0.000 0.000 0.000 0.016 -0.082 0.000 -1.387 -0.001 0.000 1.410 -0.017 0.000 0.000 -0.037 0.010 0.003 0.052 -0.066 0.000 -0.001 -1.281 0.000 -0.017 1.312 0.000 0.000 0.024 0.012 -0.000 0.000 0.000 0.051 0.000 0.000 -0.039 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 -0.000 0.000 0.044 -0.031 0.000 -0.037 0.024 0.000 0.000 0.007 0.001 -0.001 -0.001 -0.001 0.000 -0.006 -0.013 0.000 0.010 0.012 0.000 0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.003 0.005 0.000 0.003 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3126722 Edisp (eV): -13.22116 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1211.23837 1211.23837 1211.23837 Ewald -5739.84331 -8300.18869 -7726.30485 -0.00000 0.00000 387.48248 Hartree 5531.81223 3837.90074 4134.00217 0.00004 -0.00016 329.39014 E(xc) -2512.76313 -2517.48422 -2514.94448 0.00025 0.00001 0.98051 Local -8139.13986 -4063.12605 -4809.48714 0.00181 0.00022 -726.58396 n-local -693.28333 -701.34394 -698.05223 0.00579 -0.00034 -2.55686 augment 156.57419 167.43475 158.63711 -0.00076 0.00043 2.07219 Kinetic 10197.92692 10380.26184 10259.91193 0.00373 -0.00021 8.49584 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.33646 -14.55342 -13.66310 -0.00000 0.00000 0.51107 ------------------------------------------------------------------------------------- Total -0.81438 0.13939 1.33777 0.00000 0.00000 -0.20858 in kB -0.91526 0.15666 1.50348 0.00000 0.00000 -0.23441 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1425.59 direct lattice vectors reciprocal lattice vectors 19.433436859 0.000000000 -0.107124482 0.051483602 -0.063344534 0.004698589 9.716718430 7.893340867 -0.053562241 0.000000000 0.126689068 0.000000000 -0.848598247 0.000000000 9.298300913 0.000593136 0.000000000 0.107600662 length of vectors 19.433732112 12.518878384 9.336943764 0.081762877 0.126689068 0.107602297 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.32026 -0.009570 -0.000000 -0.119803 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0149248016 eV energy without entropy= -690.0149248016 energy(sigma->0) = -690.01492480 d Force = 0.3049098E-02[ 0.232E-03, 0.587E-02] d Energy = 0.3050240E-02-0.114E-05 d Force =-0.1803645E+01[-0.178E+01,-0.183E+01] d Ewald = 0.5561672E+00-0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4940886E-02 (-0.4408844E+00) number of electron 560.0000021 magnetization augmentation part 35.0878745 magnetization free energy = -0.676788820596E+03 energy without entropy= -0.676788820596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.8694290E-02 (-0.1014097E-01) number of electron 560.0000021 magnetization augmentation part 35.0944876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0420 1.0420 free energy = -0.676797514886E+03 energy without entropy= -0.676797514886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.6412003E-03 (-0.2143638E-03) number of electron 560.0000021 magnetization augmentation part 35.0970801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 1.0482 1.9738 free energy = -0.676796873686E+03 energy without entropy= -0.676796873686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.5118295E-04 (-0.1239366E-03) number of electron 560.0000021 magnetization augmentation part 35.0963678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.3377 1.0405 1.0405 free energy = -0.676796822503E+03 energy without entropy= -0.676796822503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.1460435E-04 (-0.2133888E-04) number of electron 560.0000021 magnetization augmentation part 35.0959935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 2.4093 0.8444 1.1201 1.1201 free energy = -0.676796837107E+03 energy without entropy= -0.676796837107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) : 0.3375098E-06 (-0.3153574E-05) number of electron 560.0000021 magnetization augmentation part 35.0959935 magnetization free energy = -0.676796836770E+03 energy without entropy= -0.676796836770E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9673 2 -34.9673 3 -34.7658 4 -34.7658 5 -34.4137 6 -34.4137 7 -34.4137 8 -34.4137 9 -38.3557 10 -39.0798 11 -38.3720 12 -38.3720 13 -38.3862 14 -38.3862 15 -38.3862 16 -38.3862 17 -94.7123 18 -94.7123 19 -94.7123 20 -94.7123 21 -94.4596 22 -94.4596 23 -94.4596 24 -94.4596 25 -93.5876 26 -93.5876 27 -93.3843 28 -93.3843 29 -92.9014 30 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0.011604 -0.020338 0.79051 0.00000 2.10820 0.077795 0.000000 0.028267 17.79488 0.00000 7.08897 -0.077795 0.000000 -0.028267 9.86899 0.00000 6.53594 0.020861 0.000000 0.061753 8.71640 0.00000 2.66123 -0.020861 0.000000 -0.061753 3.44067 2.75489 6.00485 -0.017030 -0.072161 -0.005558 15.14473 2.75489 3.19232 0.017030 -0.072161 0.005558 24.86053 5.13635 3.14116 0.017030 0.072161 0.005558 13.15648 5.13635 5.95369 -0.017030 0.072161 -0.005558 19.93069 5.75567 1.50133 -0.001842 -0.004336 -0.019985 18.08632 5.75567 7.59352 0.001842 -0.004336 0.019985 8.37051 2.13557 7.64468 0.001842 0.004336 0.019985 10.21488 2.13557 1.55249 -0.001842 0.004336 -0.019985 19.33428 2.14221 6.06026 -0.061865 0.037357 -0.006219 18.68273 2.14221 3.03459 0.061865 0.037357 0.006219 8.96692 5.74903 3.08575 0.061865 -0.037357 0.006219 9.61847 5.74903 6.11142 -0.061865 -0.037357 -0.006219 3.53882 2.92687 3.13260 -0.039446 0.015743 -0.014227 15.04658 2.92687 6.06457 0.039446 0.015743 0.014227 24.76239 4.96437 6.01341 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24.65148 5.94079 6.10967 -0.031956 0.045304 0.014685 13.36553 5.94079 2.98518 0.031956 0.045304 -0.014685 22.11525 3.11069 2.56324 0.001650 0.037246 0.000973 15.90175 3.11069 6.53161 -0.001650 0.037246 -0.000973 6.18595 4.78055 6.58277 -0.001650 -0.037246 -0.000973 12.39945 4.78055 2.61440 0.001650 -0.037246 0.000973 12.99451 0.00000 7.66518 -0.000022 0.000000 -0.034930 5.59088 0.00000 1.53199 0.000022 0.000000 0.034930 11.94706 0.00000 8.87979 0.016714 0.000000 0.023294 6.63834 0.00000 0.31738 -0.016714 0.000000 -0.023294 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0247499392 eV energy without entropy= -690.0247499392 energy(sigma->0) = -690.02474994 d Force = 0.9853160E-02[ 0.510E-02, 0.146E-01] d Energy = 0.9825138E-02 0.280E-04 d Force =-0.3915606E+01[-0.390E+01,-0.393E+01] d Ewald =-0.2144750E+01-0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009825 1 .order -0.009789 -0.014740 -0.004837 (g-gl).g = 0.392E-01 g.g = 0.386E-01 gl.gl = 0.387E-01 g(Force) = 0.376E-01 g(Stress)= 0.950E-03 ortho = 0.116E-03 gamma = 1.01311 trial = 0.38108 opt step = 0.56723 (harmonic = 0.56723) maximal distance =0.01765223 next E = -690.025895 (d E = -0.01097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4054379E-02 (-0.1052771E+00) number of electron 560.0000018 magnetization augmentation part 35.0938988 magnetization free energy = -0.676792782728E+03 energy without entropy= -0.676792782728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2085898E-02 (-0.2427813E-02) number of electron 560.0000018 magnetization augmentation part 35.0970206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 1.0411 free energy = -0.676794868626E+03 energy without entropy= -0.676794868626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1528471E-03 (-0.5140906E-04) number of electron 560.0000018 magnetization augmentation part 35.0984020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 1.0504 1.9850 free energy = -0.676794715779E+03 energy without entropy= -0.676794715779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1618054E-04 (-0.2967445E-04) number of electron 560.0000018 magnetization augmentation part 35.0980791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.3536 1.0403 1.0403 free energy = -0.676794699598E+03 energy without entropy= -0.676794699598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.3683454E-05 (-0.5502938E-05) number of electron 560.0000018 magnetization augmentation part 35.0980791 magnetization free energy = -0.676794703282E+03 energy without entropy= -0.676794703282E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9735 2 -34.9735 3 -34.7666 4 -34.7666 5 -34.4161 6 -34.4161 7 -34.4161 8 -34.4161 9 -38.3570 10 -39.0681 11 -38.3743 12 -38.3743 13 -38.3809 14 -38.3809 15 -38.3809 16 -38.3809 17 -94.7098 18 -94.7098 19 -94.7098 20 -94.7098 21 -94.4567 22 -94.4567 23 -94.4567 24 -94.4567 25 -93.5858 26 -93.5858 27 -93.3783 28 -93.3783 29 -92.9031 30 -92.9031 31 -92.9031 32 -92.9031 33 -74.0532 34 -74.0532 35 -74.0532 36 -74.0532 37 -74.2047 38 -74.2047 39 -74.2047 40 -74.2047 41 -74.2459 42 -74.2459 43 -74.2459 44 -74.2459 45 -74.4688 46 -74.4688 47 -74.4688 48 -74.4688 49 -74.2340 50 -74.2340 51 -74.2340 52 -74.2340 53 -74.1602 54 -74.1602 55 -74.1602 56 -74.1602 57 -74.3661 58 -74.3661 59 -74.3661 60 -74.3661 61 -73.8343 62 -73.8343 63 -73.8343 64 -73.8343 65 -75.2430 66 -75.2430 67 -74.2690 68 -74.2690 69 -74.7615 70 -74.7615 71 -74.7615 72 -74.7615 73 -74.2716 74 -74.2716 75 -74.2716 76 -74.2716 77 -74.7018 78 -74.7018 79 -74.7018 80 -74.7018 81 -74.5878 82 -74.5878 83 -74.5878 84 -74.5878 85 -74.6327 86 -74.6327 87 -38.5458 88 -38.5458 89 -38.8830 90 -38.8830 91 -37.3987 92 -37.3987 93 -38.3164 94 -38.3164 95 -37.8222 96 -37.8221 97 -37.8222 98 -37.8221 99 -38.3792 100 -38.3792 101 -38.3792 102 -38.3792 103 -37.7031 104 -37.7032 105 -37.7031 106 -37.7032 107 -37.8358 108 -37.8358 109 -37.8358 110 -37.8358 111 -38.3645 112 -38.3646 113 -38.3645 114 -38.3646 115 -38.3651 116 -38.3650 117 -38.3651 118 -38.3650 119 -38.1538 120 -38.1538 121 -38.1538 122 -38.1538 123 -37.7796 124 -37.7797 125 -37.7796 126 -37.7797 127 -38.0890 128 -38.0890 129 -38.2336 130 -38.2336 E-fermi : 0.0937 XC(G=0): -8.8808 alpha+bet : -8.2667 Fermi energy: 0.0936738997 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7093 2.00000 2 -27.7093 2.00000 3 -27.5119 2.00000 4 -27.5119 2.00000 5 -27.1647 2.00000 6 -27.1645 2.00000 7 -27.1576 2.00000 8 -27.1574 2.00000 9 -23.2855 2.00000 10 -23.2736 2.00000 11 -23.2138 2.00000 12 -23.2103 2.00000 13 -22.9712 2.00000 14 -22.9614 2.00000 15 -22.9031 2.00000 16 -22.8955 2.00000 17 -19.9801 2.00000 18 -19.9610 2.00000 19 -19.5164 2.00000 20 -19.4960 2.00000 21 -19.4632 2.00000 22 -19.4588 2.00000 23 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-690.0259015295 eV energy without entropy= -690.0259015294 energy(sigma->0) = -690.02590153 d Force = 0.1341105E-02[ 0.191E-03, 0.249E-02] d Energy = 0.1151590E-02 0.190E-03 d Force =-0.1901850E+01[-0.190E+01,-0.191E+01] d Ewald =-0.1035620E+01-0.866E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.5666963E-03 (-0.4476709E+00) number of electron 560.0000016 magnetization augmentation part 35.1030665 magnetization free energy = -0.676794132902E+03 energy without entropy= -0.676794132902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.9077604E-02 (-0.1042571E-01) number of electron 560.0000016 magnetization augmentation part 35.0978986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 1.0166 free energy = -0.676803210506E+03 energy without entropy= -0.676803210506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.5316552E-03 (-0.2233452E-03) number of electron 560.0000016 magnetization augmentation part 35.0956160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 1.0871 1.7355 free energy = -0.676802678851E+03 energy without entropy= -0.676802678851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.4613757E-04 (-0.1079008E-03) number of electron 560.0000016 magnetization augmentation part 35.0958609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 2.2211 1.0441 1.0441 free energy = -0.676802632713E+03 energy without entropy= -0.676802632713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1291003E-04 (-0.1659508E-04) number of electron 560.0000016 magnetization augmentation part 35.0962454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.4333 1.1199 1.1199 0.8296 free energy = -0.676802645623E+03 energy without entropy= -0.676802645623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.2013061E-05 (-0.3751016E-05) number of electron 560.0000016 magnetization augmentation part 35.0962454 magnetization free energy = -0.676802647636E+03 energy without entropy= -0.676802647636E+03 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-.994E-13 -.568E-12 -.444E-14 0.888E-15 -.107E-13 -.532E-11 0.663E-11 0.144E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18946 0.00000 3.88911 0.046672 -0.000000 0.038541 5.40001 0.00000 5.31602 -0.046672 -0.000000 -0.038541 2.89830 0.00000 8.42111 -0.027698 -0.000000 0.007646 15.69117 0.00000 0.78402 0.027698 -0.000000 -0.007646 22.49816 4.93304 7.73774 0.037493 -0.010299 0.013423 15.52459 4.93304 1.37023 -0.037493 -0.010299 -0.013423 5.80795 2.95579 1.41881 -0.037493 0.010299 -0.013423 12.78152 2.95579 7.78632 0.037493 0.010299 0.013423 9.29474 0.00000 4.60256 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.43642 3.94441 4.62685 0.000000 -0.000000 0.000000 14.15306 3.94441 4.57828 -0.000000 -0.000000 0.000000 19.22112 3.95199 2.22572 -0.001630 -0.039644 -0.026772 18.80163 3.95199 6.88225 0.001630 -0.039644 0.026772 9.08499 3.93684 6.93083 0.001630 0.039644 0.026772 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5.58932 0.00000 1.52766 0.089320 -0.000000 0.018336 11.94955 0.00000 8.89200 0.023996 -0.000000 -0.019824 6.63992 0.00000 0.31313 -0.023996 -0.000000 0.019824 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0356781857 eV energy without entropy= -690.0356781857 energy(sigma->0) = -690.03567819 d Force = 0.9630711E-02[ 0.556E-02, 0.137E-01] d Energy = 0.9776656E-02-0.146E-03 d Force = 0.2054180E+00[ 0.225E+00, 0.185E+00] d Ewald =-0.9153882E+00 0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009777 1 .order -0.009731 -0.013800 -0.005663 (g-gl).g = 0.336E-01 g.g = 0.331E-01 gl.gl = 0.386E-01 g(Force) = 0.319E-01 g(Stress)= 0.127E-02 ortho =-0.164E-03 gamma = 0.87006 trial = 0.41831 opt step = 0.69406 (harmonic = 0.70940) maximal distance =0.01734611 next E = -690.037558 (d E = -0.01166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.2880877E-02 (-0.1947548E+00) number of electron 560.0000016 magnetization augmentation part 35.0996277 magnetization free energy = -0.676799764746E+03 energy without entropy= -0.676799764746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3953725E-02 (-0.4541744E-02) number of electron 560.0000016 magnetization augmentation part 35.0963161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0182 1.0182 free energy = -0.676803718470E+03 energy without entropy= -0.676803718470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.2311196E-03 (-0.9860964E-04) number of electron 560.0000016 magnetization augmentation part 35.0950025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 1.0874 1.7309 free energy = -0.676803487351E+03 energy without entropy= -0.676803487351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2459927E-04 (-0.4631524E-04) number of electron 560.0000016 magnetization augmentation part 35.0952147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 2.2234 1.0389 1.0389 free energy = -0.676803462752E+03 energy without entropy= -0.676803462752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.4325964E-05 (-0.7249959E-05) number of electron 560.0000016 magnetization augmentation part 35.0952147 magnetization free energy = -0.676803467078E+03 energy without entropy= -0.676803467077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9727 2 -34.9727 3 -34.7673 4 -34.7673 5 -34.4165 6 -34.4165 7 -34.4165 8 -34.4165 9 -38.3228 10 -39.0811 11 -38.3769 12 -38.3769 13 -38.3981 14 -38.3981 15 -38.3981 16 -38.3981 17 -94.7066 18 -94.7066 19 -94.7066 20 -94.7066 21 -94.4673 22 -94.4673 23 -94.4673 24 -94.4673 25 -93.5811 26 -93.5811 27 -93.3752 28 -93.3752 29 -92.8897 30 -92.8897 31 -92.8897 32 -92.8897 33 -74.0764 34 -74.0764 35 -74.0764 36 -74.0764 37 -74.2237 38 -74.2237 39 -74.2237 40 -74.2237 41 -74.2672 42 -74.2672 43 -74.2672 44 -74.2672 45 -74.4368 46 -74.4368 47 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0.804E+01 0.197E-03 0.800E-07 -.647E-04 ----------------------------------------------------------------------------------------------- -.283E-10 -.823E-10 -.105E-09 0.959E-13 -.116E-13 0.156E-12 -.204E-13 -.178E-14 -.355E-14 -.927E-11 -.393E-11 -.209E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19416 0.00000 3.89189 0.038517 0.000000 0.039735 5.39783 0.00000 5.31656 -0.038517 0.000000 -0.039735 2.89803 0.00000 8.42038 -0.026146 0.000000 0.010090 15.69395 0.00000 0.78807 0.026146 0.000000 -0.010090 22.50024 4.93181 7.74228 0.042434 -0.009598 0.010020 15.52669 4.93181 1.37087 -0.042434 -0.009598 -0.010020 5.80922 2.95611 1.41851 -0.042434 0.009598 -0.010020 12.78277 2.95611 7.78993 0.042434 0.009598 0.010020 9.29599 0.00000 4.60422 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.43725 3.94396 4.62804 -0.000000 0.000000 -0.000000 14.15473 3.94396 4.58040 -0.000000 0.000000 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-0.048028 0.017745 12.40525 4.77489 2.62061 -0.041304 -0.048028 -0.017745 13.00305 0.00000 7.68258 -0.139471 0.000000 -0.006104 5.58894 0.00000 1.52586 0.139471 0.000000 0.006104 11.95114 0.00000 8.89720 0.026670 0.000000 -0.018340 6.64084 0.00000 0.31125 -0.026670 0.000000 0.018340 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0376938427 eV energy without entropy= -690.0376938427 energy(sigma->0) = -690.03769384 d Force = 0.1914767E-02[ 0.166E-03, 0.366E-02] d Energy = 0.2015657E-02-0.101E-03 d Force = 0.1572379E+00[ 0.166E+00, 0.149E+00] d Ewald =-0.5801152E+00 0.737E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.5137840E-02 (-0.3771027E+00) number of electron 560.0000017 magnetization augmentation part 35.1030746 magnetization free energy = -0.676808600591E+03 energy without entropy= -0.676808600591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.7254093E-02 (-0.8522899E-02) number of electron 560.0000017 magnetization augmentation part 35.0941787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 0.9501 free energy = -0.676815854685E+03 energy without entropy= -0.676815854685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.3968162E-03 (-0.1598912E-03) number of electron 560.0000017 magnetization augmentation part 35.0903936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 1.0173 2.0313 free energy = -0.676815457868E+03 energy without entropy= -0.676815457868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1058185E-04 (-0.1213099E-03) number of electron 560.0000017 magnetization augmentation part 35.0900210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 2.2625 1.0015 1.0015 free energy = -0.676815447287E+03 energy without entropy= -0.676815447287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.8833231E-06 (-0.2049017E-04) number of electron 560.0000017 magnetization augmentation part 35.0913679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 2.4068 1.1105 1.1105 0.8296 free energy = -0.676815446403E+03 energy without entropy= -0.676815446403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) : 0.9843643E-07 (-0.4818228E-05) number of electron 560.0000017 magnetization augmentation part 35.0913679 magnetization free energy = -0.676815446305E+03 energy without entropy= -0.676815446305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9791 2 -34.9791 3 -34.7687 4 -34.7687 5 -34.4187 6 -34.4187 7 -34.4187 8 -34.4187 9 -38.3348 10 -39.0730 11 -38.3762 12 -38.3762 13 -38.4032 14 -38.4032 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-0.054788 0.010779 3.65409 1.95051 3.03485 0.014311 0.016570 -0.012529 14.94208 1.95051 6.17888 -0.014311 0.016570 0.012529 24.66110 5.93665 6.13251 -0.014311 -0.016570 0.012529 13.37311 5.93665 2.98848 0.014311 -0.016570 -0.012529 22.12705 3.11518 2.57659 -0.024768 0.033719 -0.006174 15.90717 3.11518 6.54440 0.024768 0.033719 0.006174 6.18815 4.77199 6.59077 0.024768 -0.033719 0.006174 12.40803 4.77199 2.62296 -0.024768 -0.033719 -0.006174 13.00534 0.00000 7.69009 -0.093841 0.000000 -0.006361 5.59084 0.00000 1.52363 0.093841 0.000000 0.006361 11.95422 0.00000 8.90472 0.033121 0.000000 0.014804 6.64195 0.00000 0.30901 -0.033121 0.000000 -0.014804 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0485394871 eV energy without entropy= -690.0485394871 energy(sigma->0) = -690.04853949 d Force = 0.1077527E-01[ 0.828E-02, 0.133E-01] d Energy = 0.1084564E-01-0.704E-04 d Force = 0.3593318E+01[ 0.361E+01, 0.357E+01] d Ewald = 0.1224396E+01 0.237E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010846 1 .order -0.010807 -0.013474 -0.008140 (g-gl).g = 0.382E-01 g.g = 0.403E-01 gl.gl = 0.331E-01 g(Force) = 0.400E-01 g(Stress)= 0.302E-03 ortho = 0.896E-03 gamma = 1.15437 trial = 0.32567 opt step = 0.82270 (harmonic = 0.82270) maximal distance =0.02435141 next E = -690.054712 (d E = -0.01702) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.7739072E-02 (-0.8787811E+00) number of electron 560.0000014 magnetization augmentation part 35.1030238 magnetization free energy = -0.676807707331E+03 energy without entropy= -0.676807707331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1691223E-01 (-0.1984322E-01) number of electron 560.0000014 magnetization augmentation part 35.0894787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 0.9481 free energy = -0.676824619558E+03 energy without entropy= -0.676824619558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.9398159E-03 (-0.3725800E-03) number of electron 560.0000014 magnetization augmentation part 35.0833195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 1.0183 2.0246 free energy = -0.676823679742E+03 energy without entropy= -0.676823679742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.3224516E-04 (-0.2842372E-03) number of electron 560.0000014 magnetization augmentation part 35.0825375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 2.2674 0.9988 0.9988 free energy = -0.676823647497E+03 energy without entropy= -0.676823647497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.2493267E-05 (-0.4833735E-04) number of electron 560.0000014 magnetization augmentation part 35.0846200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 2.4060 1.1103 1.1103 0.8273 free energy = -0.676823649990E+03 energy without entropy= -0.676823649990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.6195478E-06 (-0.1121573E-04) number of electron 560.0000014 magnetization augmentation part 35.0849316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 2.3706 1.1211 1.1211 1.0216 1.0216 free energy = -0.676823650610E+03 energy without entropy= -0.676823650610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.5618313E-05 (-0.1001250E-05) number of electron 560.0000014 magnetization augmentation part 35.0849316 magnetization free energy = -0.676823644991E+03 energy without entropy= -0.676823644991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9906 2 -34.9906 3 -34.7707 4 -34.7707 5 -34.4228 6 -34.4228 7 -34.4228 8 -34.4228 9 -38.3567 10 -39.0578 11 -38.3754 12 -38.3754 13 -38.4102 14 -38.4102 15 -38.4102 16 -38.4102 17 -94.7215 18 -94.7215 19 -94.7215 20 -94.7215 21 -94.4738 22 -94.4737 23 -94.4738 24 -94.4737 25 -93.5672 26 -93.5672 27 -93.3749 28 -93.3749 29 -92.8818 30 -92.8818 31 -92.8818 32 -92.8818 33 -74.0709 34 -74.0709 35 -74.0709 36 -74.0709 37 -74.2173 38 -74.2173 39 -74.2173 40 -74.2173 41 -74.2736 42 -74.2736 43 -74.2736 44 -74.2736 45 -74.4716 46 -74.4716 47 -74.4716 48 -74.4716 49 -74.2472 50 -74.2472 51 -74.2472 52 -74.2472 53 -74.1781 54 -74.1781 55 -74.1781 56 -74.1781 57 -74.3573 58 -74.3573 59 -74.3573 60 -74.3573 61 -73.8453 62 -73.8453 63 -73.8453 64 -73.8453 65 -75.2438 66 -75.2438 67 -74.2772 68 -74.2772 69 -74.7520 70 -74.7520 71 -74.7520 72 -74.7520 73 -74.3287 74 -74.3287 75 -74.3287 76 -74.3287 77 -74.7419 78 -74.7419 79 -74.7419 80 -74.7419 81 -74.5975 82 -74.5975 83 -74.5975 84 -74.5975 85 -74.6000 86 -74.6000 87 -38.5723 88 -38.5723 89 -38.8617 90 -38.8617 91 -37.4465 92 -37.4465 93 -38.3341 94 -38.3341 95 -37.8372 96 -37.8371 97 -37.8372 98 -37.8371 99 -38.3537 100 -38.3537 101 -38.3537 102 -38.3537 103 -37.7763 104 -37.7763 105 -37.7763 106 -37.7763 107 -37.8869 108 -37.8869 109 -37.8869 110 -37.8869 111 -38.3930 112 -38.3931 113 -38.3930 114 -38.3931 115 -38.3955 116 -38.3955 117 -38.3955 118 -38.3955 119 -38.1334 120 -38.1334 121 -38.1334 122 -38.1334 123 -37.8139 124 -37.8140 125 -37.8139 126 -37.8140 127 -38.0617 128 -38.0617 129 -38.2281 130 -38.2281 E-fermi : 0.1994 XC(G=0): -8.8766 alpha+bet : -8.2562 Fermi energy: 0.1994409874 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.396E-12 0.526E-12 -.522E-14 0.577E-14 -.124E-13 0.333E-11 0.629E-11 -.975E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21322 0.00000 3.90388 0.029381 -0.000000 0.038040 5.38935 0.00000 5.31791 -0.029381 -0.000000 -0.038040 2.89638 0.00000 8.41997 -0.028499 -0.000000 0.014125 15.70619 0.00000 0.80182 0.028499 -0.000000 -0.014125 22.51147 4.92796 7.75997 0.049812 -0.008706 -0.006079 15.53386 4.92796 1.37298 -0.049812 -0.008706 0.006079 5.81248 2.95806 1.41740 -0.049812 0.008706 0.006079 12.79009 2.95806 7.80439 0.049812 0.008706 -0.006079 9.30128 0.00000 4.61089 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.44060 3.94301 4.63310 -0.000000 -0.000000 0.000000 14.16197 3.94301 4.58868 -0.000000 -0.000000 0.000000 19.23221 3.95187 2.23483 0.010402 -0.024100 0.003713 18.81312 3.95187 6.89812 -0.010402 -0.024100 -0.003713 9.09174 3.93414 6.94254 -0.010402 0.024100 -0.003713 9.51083 3.93414 2.27925 0.010402 0.024100 0.003713 20.90697 5.22166 4.71195 0.081004 -0.072088 0.016101 17.13835 5.22166 4.42100 -0.081004 -0.072088 -0.016101 7.41698 2.66435 4.46542 -0.081004 0.072088 -0.016101 11.18559 2.66435 4.75637 0.081004 0.072088 0.016101 16.69819 2.67865 9.09330 0.043353 0.003459 0.072515 21.34713 2.67865 0.03965 -0.043353 0.003459 -0.072515 11.62575 5.20736 0.08407 -0.043353 -0.003459 -0.072515 6.97682 5.20736 9.13771 0.043353 -0.003459 0.072515 3.84646 0.00000 2.35980 -0.006785 -0.000000 -0.034777 14.75611 0.00000 6.86199 0.006785 -0.000000 0.034777 2.06572 0.00000 5.28983 -0.017049 -0.000000 0.032310 16.53685 0.00000 3.93195 0.017049 -0.000000 -0.032310 22.91780 6.09978 1.23989 -0.018893 0.017579 0.009585 15.12753 6.09978 7.89306 0.018893 0.017579 -0.009585 5.40615 1.78623 7.93748 0.018893 -0.017579 -0.009585 13.19642 1.78623 1.28430 -0.018893 -0.017579 0.009585 20.01643 3.79436 8.50770 0.073631 -0.020011 0.023142 18.02890 3.79436 0.62525 -0.073631 -0.020011 -0.023142 8.30752 4.09166 0.66967 -0.073631 0.020011 -0.023142 10.29505 4.09166 8.55212 0.073631 0.020011 0.023142 20.50913 4.09451 3.85662 -0.018377 0.038424 0.010789 17.53620 4.09451 5.27633 0.018377 0.038424 -0.010789 7.81482 3.79150 5.32075 0.018377 -0.038424 -0.010789 10.78775 3.79150 3.90104 -0.018377 -0.038424 0.010789 20.34067 5.06645 6.06470 0.013550 0.025463 -0.119262 17.70466 5.06645 3.06825 -0.013550 0.025463 0.119262 7.98328 2.81956 3.11267 -0.013550 -0.025463 0.119262 10.61929 2.81956 6.10912 0.013550 -0.025463 -0.119262 20.45450 6.51008 4.09078 -0.007799 -0.007835 0.029479 17.59083 6.51008 5.04217 0.007799 -0.007835 -0.029479 7.86945 1.37594 5.08658 0.007799 0.007835 -0.029479 10.73312 1.37594 4.13520 -0.007799 0.007835 0.029479 19.99119 1.37757 8.80505 0.028745 0.007895 0.015761 18.05414 1.37757 0.32790 -0.028745 0.007895 -0.015761 8.33276 6.50844 0.37232 -0.028745 -0.007895 -0.015761 10.26981 6.50844 8.84947 0.028745 -0.007895 0.015761 20.82091 2.86632 1.42425 0.054882 0.018626 -0.002892 17.22442 2.86632 7.70870 -0.054882 0.018626 0.002892 7.50304 5.01969 7.75311 -0.054882 -0.018626 0.002892 11.09953 5.01969 1.46867 0.054882 -0.018626 -0.002892 22.39101 5.31906 4.80956 -0.036671 0.069613 0.036513 15.65432 5.31906 4.32339 0.036671 0.069613 -0.036513 5.93294 2.56696 4.36781 0.036671 -0.069613 -0.036513 12.66963 2.56696 4.85397 -0.036671 -0.069613 0.036513 3.37178 2.63288 0.12356 -0.051288 0.010830 -0.013502 15.23079 2.63288 9.09823 0.051288 0.010830 0.013502 24.95217 5.25314 9.05381 0.051288 -0.010830 0.013502 13.09315 5.25314 0.07914 -0.051288 -0.010830 -0.013502 0.78218 0.00000 2.08962 -0.014341 -0.000000 0.097281 17.82039 0.00000 7.13216 0.014341 -0.000000 -0.097281 9.88932 0.00000 6.54108 -0.109052 -0.000000 -0.071572 8.71325 0.00000 2.68071 0.109052 -0.000000 0.071572 3.44650 2.73777 6.00184 -0.064339 -0.038538 -0.043206 15.15607 2.73777 3.21995 0.064339 -0.038538 0.043206 24.87745 5.14824 3.17553 0.064339 0.038538 0.043206 13.16787 5.14824 5.95742 -0.064339 0.038538 -0.043206 19.95009 5.75506 1.51739 -0.034783 -0.028258 -0.062027 18.09524 5.75506 7.61556 0.034783 -0.028258 0.062027 8.37386 2.13095 7.65998 0.034783 0.028258 0.062027 10.22871 2.13095 1.56181 -0.034783 0.028258 -0.062027 19.33397 2.14601 6.06350 -0.048695 0.019906 0.027503 18.71136 2.14601 3.06945 0.048695 0.019906 -0.027503 8.98998 5.74000 3.11387 0.048695 -0.019906 -0.027503 9.61259 5.74000 6.10791 -0.048695 -0.019906 0.027503 3.54458 2.92798 3.13571 -0.023188 -0.006584 -0.042383 15.05799 2.92798 6.08608 0.023188 -0.006584 0.042383 24.77937 4.95803 6.04166 0.023188 0.006584 0.042383 13.26596 4.95803 3.09129 -0.023188 0.006584 -0.042383 12.04345 0.00000 7.93989 -0.065234 -0.000000 -0.066454 6.55912 0.00000 1.28190 0.065234 -0.000000 0.066454 1.74618 0.00000 1.85791 0.037319 -0.000000 0.084346 16.85639 0.00000 7.36387 -0.037319 -0.000000 -0.084346 0.83256 0.00000 3.07404 -0.063059 -0.000000 -0.110624 17.77001 0.00000 6.14774 0.063059 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-0.002689 -0.038046 0.040312 10.45407 1.69826 2.42399 0.002689 -0.038046 -0.040312 20.08952 1.82815 5.53253 -0.009175 0.009917 -0.017270 17.95581 1.82815 3.60042 0.009175 0.009917 0.017270 8.23443 6.05786 3.64484 0.009175 -0.009917 0.017270 10.36814 6.05786 5.57695 -0.009175 -0.009917 -0.017270 19.12636 1.44479 6.71408 0.060954 0.053190 0.013709 18.91897 1.44479 2.41888 -0.060954 0.053190 -0.013709 9.19759 6.44122 2.46329 -0.060954 -0.053190 -0.013709 9.40498 6.44122 6.75849 0.060954 -0.053190 0.013709 3.65688 1.95083 3.03424 0.001229 0.005847 -0.019254 14.94569 1.95083 6.18754 -0.001229 0.005847 0.019254 24.66707 5.93518 6.14312 -0.001229 -0.005847 0.019254 13.37826 5.93518 2.98983 0.001229 -0.005847 -0.019254 22.13364 3.11845 2.58212 0.000365 0.011570 0.011239 15.91169 3.11845 6.55083 -0.000365 0.011570 -0.011239 6.19031 4.76756 6.59525 -0.000365 -0.011570 -0.011239 12.41226 4.76756 2.62654 0.000365 -0.011570 0.011239 13.00883 0.00000 7.70155 -0.023630 -0.000000 -0.007383 5.59374 0.00000 1.52023 0.023630 -0.000000 0.007383 11.95893 0.00000 8.91620 0.042989 -0.000000 0.064616 6.64364 0.00000 0.30559 -0.042989 -0.000000 -0.064616 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0550523455 eV energy without entropy= -690.0550523455 energy(sigma->0) = -690.05505235 d Force = 0.7046056E-02[ 0.145E-02, 0.126E-01] d Energy = 0.6512858E-02 0.533E-03 d Force = 0.5568714E+01[ 0.562E+01, 0.552E+01] d Ewald = 0.1956123E+01 0.361E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3531985E-02 (-0.3905400E+00) number of electron 560.0000007 magnetization augmentation part 35.0871614 magnetization free energy = -0.676820118624E+03 energy without entropy= -0.676820118624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.7827686E-02 (-0.9129485E-02) number of electron 560.0000007 magnetization augmentation part 35.0898006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 free energy = -0.676827946311E+03 energy without entropy= -0.676827946311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.3327039E-03 (-0.1961090E-03) number of electron 560.0000007 magnetization augmentation part 35.0913819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 1.1336 1.5819 free energy = -0.676827613607E+03 energy without entropy= -0.676827613607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.2206909E-04 (-0.1259126E-03) number of electron 560.0000007 magnetization augmentation part 35.0915785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 2.2278 0.9910 0.9910 free energy = -0.676827591538E+03 energy without entropy= -0.676827591538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.6706185E-05 (-0.1817880E-04) number of electron 560.0000007 magnetization augmentation part 35.0913916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.5332 1.0811 1.0811 0.8210 free energy = -0.676827598244E+03 energy without entropy= -0.676827598244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.5846079E-05 (-0.6162425E-05) number of electron 560.0000007 magnetization augmentation part 35.0913916 magnetization free energy = -0.676827604090E+03 energy without entropy= -0.676827604090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9922 2 -34.9922 3 -34.7702 4 -34.7702 5 -34.4262 6 -34.4262 7 -34.4262 8 -34.4262 9 -38.3317 10 -39.0558 11 -38.3828 12 -38.3828 13 -38.4135 14 -38.4134 15 -38.4135 16 -38.4134 17 -94.7144 18 -94.7144 19 -94.7144 20 -94.7144 21 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-0.012482 -0.027150 14.94511 1.95099 6.19120 0.010437 -0.012482 0.027150 24.66644 5.93357 6.14733 0.010437 0.012482 0.027150 13.37924 5.93357 2.98868 -0.010437 0.012482 -0.027150 22.13415 3.12056 2.58376 -0.022679 0.000823 -0.003911 15.91154 3.12056 6.55225 0.022679 0.000823 0.003911 6.19020 4.76400 6.59611 0.022679 -0.000823 0.003911 12.41281 4.76400 2.62763 -0.022679 -0.000823 -0.003911 13.00792 0.00000 7.70633 0.009106 -0.000000 -0.018950 5.59510 0.00000 1.51741 -0.009106 -0.000000 0.018950 11.96026 0.00000 8.92229 0.044073 -0.000000 0.000226 6.64275 0.00000 0.30145 -0.044073 -0.000000 -0.000226 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0638801978 eV energy without entropy= -690.0638801978 energy(sigma->0) = -690.06388020 d Force = 0.8916907E-02[ 0.507E-02, 0.128E-01] d Energy = 0.8827852E-02 0.891E-04 d Force =-0.2356060E+01[-0.233E+01,-0.238E+01] d Ewald =-0.1496624E+01-0.859E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008828 1 .order -0.008790 -0.012690 -0.004890 (g-gl).g = 0.309E-01 g.g = 0.291E-01 gl.gl = 0.403E-01 g(Force) = 0.278E-01 g(Stress)= 0.134E-02 ortho = 0.934E-03 gamma = 0.76684 trial = 0.42508 opt step = 0.69154 (harmonic = 0.69154) maximal distance =0.01645090 next E = -690.065375 (d E = -0.01032) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4417593E-02 (-0.1536698E+00) number of electron 559.9999999 magnetization augmentation part 35.0920009 magnetization free energy = -0.676823180651E+03 energy without entropy= -0.676823180651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.3098287E-02 (-0.3601408E-02) number of electron 559.9999999 magnetization augmentation part 35.0935366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 0.9224 free energy = -0.676826278938E+03 energy without entropy= -0.676826278938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.1248708E-03 (-0.7692574E-04) number of electron 559.9999999 magnetization augmentation part 35.0946226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 1.1312 1.5940 free energy = -0.676826154067E+03 energy without entropy= -0.676826154067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.7817791E-05 (-0.4867705E-04) number of electron 559.9999999 magnetization augmentation part 35.0947655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 2.2443 0.9902 0.9902 free energy = -0.676826146250E+03 energy without entropy= -0.676826146250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2649656E-05 (-0.7115021E-05) number of electron 559.9999999 magnetization augmentation part 35.0947655 magnetization free energy = -0.676826148899E+03 energy without entropy= -0.676826148899E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.33393 -14.69965 -13.74072 -0.00000 0.00000 0.47701 ------------------------------------------------------------------------------------- Total -0.69936 0.38415 -0.97680 0.00000 0.00000 -0.64554 in kB -0.78535 0.43138 -1.09690 0.00000 0.00000 -0.72491 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1426.76 direct lattice vectors reciprocal lattice vectors 19.442608120 0.000000000 -0.087034746 0.051454189 -0.063422388 0.004637682 9.721304060 7.883651388 -0.043517373 0.000000000 0.126844777 0.000000000 -0.839311734 0.000000000 9.312001765 0.000480917 0.000000000 0.107431642 length of vectors 19.442802924 12.516293604 9.349749786 0.081801229 0.126844777 0.107432718 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.29886 -0.044613 -0.000000 0.039758 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0654824275 eV energy without entropy= -690.0654824275 energy(sigma->0) = -690.06548243 d Force = 0.1709202E-02[ 0.241E-03, 0.318E-02] d Energy = 0.1602230E-02 0.107E-03 d Force =-0.1452862E+01[-0.144E+01,-0.146E+01] d Ewald =-0.9134936E+00-0.539E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.6200412E-02 (-0.4605696E+00) number of electron 559.9999979 magnetization augmentation part 35.0846507 magnetization free energy = -0.676819945838E+03 energy without entropy= -0.676819945838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.8700494E-02 (-0.1041867E-01) number of electron 559.9999979 magnetization augmentation part 35.0938038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.676828646332E+03 energy without entropy= -0.676828646332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.4168666E-03 (-0.2323726E-03) number of electron 559.9999979 magnetization augmentation part 35.0962995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 1.0130 1.9654 free energy = -0.676828229466E+03 energy without entropy= -0.676828229466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2295987E-05 (-0.1404020E-03) number of electron 559.9999979 magnetization augmentation part 35.0951279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 2.2587 0.9444 0.9444 free energy = -0.676828231761E+03 energy without entropy= -0.676828231761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.6382899E-05 (-0.2194807E-04) number of electron 559.9999979 magnetization augmentation part 35.0949456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 2.3878 1.0585 1.0585 0.8274 free energy = -0.676828238144E+03 energy without entropy= -0.676828238144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.2842906E-05 (-0.7045398E-05) number of electron 559.9999979 magnetization augmentation part 35.0949456 magnetization free energy = -0.676828240987E+03 energy without entropy= -0.676828240987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9904 2 -34.9904 3 -34.7674 4 -34.7674 5 -34.4227 6 -34.4227 7 -34.4227 8 -34.4227 9 -38.3142 10 -39.0468 11 -38.3819 12 -38.3819 13 -38.4148 14 -38.4148 15 -38.4148 16 -38.4148 17 -94.7010 18 -94.7010 19 -94.7010 20 -94.7010 21 -94.4731 22 -94.4731 23 -94.4731 24 -94.4731 25 -93.5613 26 -93.5613 27 -93.3670 28 -93.3670 29 -92.8749 30 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0.029902 24.66265 5.93177 6.15150 0.027732 -0.016238 0.029902 13.37881 5.93177 2.98451 -0.027732 -0.016238 -0.029902 22.13172 3.12403 2.58368 -0.025683 -0.015112 -0.009080 15.90974 3.12403 6.55233 0.025683 -0.015112 0.009080 6.18948 4.75864 6.59622 0.025683 0.015112 0.009080 12.41146 4.75864 2.62757 -0.025683 0.015112 -0.009080 13.00494 0.00000 7.71118 -0.059513 0.000000 -0.015684 5.59600 0.00000 1.51261 0.059513 0.000000 0.015684 11.96119 0.00000 8.92892 0.027490 0.000000 -0.016795 6.63975 0.00000 0.29487 -0.027490 0.000000 0.016795 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0744720427 eV energy without entropy= -690.0744720427 energy(sigma->0) = -690.07447204 d Force = 0.8901500E-02[ 0.583E-02, 0.120E-01] d Energy = 0.8989615E-02-0.881E-04 d Force = 0.1261825E+01[ 0.129E+01, 0.123E+01] d Ewald = 0.3269134E+01-0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008990 1 .order -0.009006 -0.012100 -0.005912 (g-gl).g = 0.307E-01 g.g = 0.301E-01 gl.gl = 0.291E-01 g(Force) = 0.292E-01 g(Stress)= 0.900E-03 ortho = 0.350E-03 gamma = 1.05347 trial = 0.39756 opt step = 0.77740 (harmonic = 0.77740) maximal distance =0.02007971 next E = -690.077313 (d E = -0.01183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1140650E-01 (-0.4209162E+00) number of electron 559.9999959 magnetization augmentation part 35.0850066 magnetization free energy = -0.676816831649E+03 energy without entropy= -0.676816831649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.7946675E-02 (-0.9519022E-02) number of electron 559.9999959 magnetization augmentation part 35.0937541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.676824778324E+03 energy without entropy= -0.676824778324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.3835546E-03 (-0.2153723E-03) number of electron 559.9999959 magnetization augmentation part 35.0962532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 1.0164 1.9610 free energy = -0.676824394770E+03 energy without entropy= -0.676824394770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1841589E-05 (-0.1257542E-03) number of electron 559.9999959 magnetization augmentation part 35.0951129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.2715 0.9455 0.9455 free energy = -0.676824392928E+03 energy without entropy= -0.676824392928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.7508461E-05 (-0.1998388E-04) number of electron 559.9999959 magnetization augmentation part 35.0949644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 2.3914 1.0560 1.0560 0.8265 free energy = -0.676824400437E+03 energy without entropy= -0.676824400437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.2128509E-05 (-0.6308677E-05) number of electron 559.9999959 magnetization augmentation part 35.0949644 magnetization free energy = -0.676824402565E+03 energy without entropy= -0.676824402565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9878 2 -34.9878 3 -34.7644 4 -34.7644 5 -34.4161 6 -34.4161 7 -34.4161 8 -34.4161 9 -38.3151 10 -39.0394 11 -38.3759 12 -38.3759 13 -38.4149 14 -38.4149 15 -38.4149 16 -38.4149 17 -94.6931 18 -94.6931 19 -94.6931 20 -94.6931 21 -94.4749 22 -94.4749 23 -94.4749 24 -94.4749 25 -93.5612 26 -93.5612 27 -93.3680 28 -93.3680 29 -92.8669 30 -92.8669 31 -92.8669 32 -92.8669 33 -74.0808 34 -74.0808 35 -74.0808 36 -74.0808 37 -74.2129 38 -74.2130 39 -74.2129 40 -74.2130 41 -74.2416 42 -74.2416 43 -74.2416 44 -74.2416 45 -74.4280 46 -74.4279 47 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0.005050 12.40984 4.75565 2.62687 -0.014428 0.023988 -0.005050 13.00265 0.00000 7.71295 -0.143452 0.000000 -0.005987 5.59604 0.00000 1.50972 0.143452 0.000000 0.005987 11.96127 0.00000 8.93161 0.011494 0.000000 0.004247 6.63742 0.00000 0.29107 -0.011494 0.000000 -0.004247 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0772418309 eV energy without entropy= -690.0772418309 energy(sigma->0) = -690.07724183 d Force = 0.2715848E-02[-0.138E-03, 0.557E-02] d Energy = 0.2769788E-02-0.539E-04 d Force = 0.1259673E+01[ 0.129E+01, 0.123E+01] d Ewald = 0.3178483E+01-0.192E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4145819E-02 (-0.3839626E+00) number of electron 559.9999939 magnetization augmentation part 35.0822445 magnetization free energy = -0.676820254618E+03 energy without entropy= -0.676820254618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.7219545E-02 (-0.8834974E-02) number of electron 559.9999939 magnetization augmentation part 35.0949959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 0.9350 free energy = -0.676827474163E+03 energy without entropy= -0.676827474163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.3080041E-03 (-0.1790438E-03) number of electron 559.9999939 magnetization augmentation part 35.0945837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 1.0709 1.7582 free energy = -0.676827166159E+03 energy without entropy= -0.676827166159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2194436E-04 (-0.1195986E-03) number of electron 559.9999939 magnetization augmentation part 35.0921495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.2093 0.9784 0.9784 free energy = -0.676827188103E+03 energy without entropy= -0.676827188103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1142897E-04 (-0.1706708E-04) number of electron 559.9999939 magnetization augmentation part 35.0923575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.4699 1.0953 1.0953 0.8425 free energy = -0.676827199532E+03 energy without entropy= -0.676827199532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.6068847E-05 (-0.5251347E-05) number of electron 559.9999939 magnetization augmentation part 35.0923575 magnetization free energy = -0.676827205601E+03 energy without entropy= -0.676827205601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9873 2 -34.9873 3 -34.7582 4 -34.7582 5 -34.4148 6 -34.4148 7 -34.4148 8 -34.4148 9 -38.3094 10 -39.0136 11 -38.3805 12 -38.3805 13 -38.4110 14 -38.4110 15 -38.4110 16 -38.4110 17 -94.6919 18 -94.6919 19 -94.6919 20 -94.6919 21 -94.4780 22 -94.4780 23 -94.4780 24 -94.4780 25 -93.5564 26 -93.5564 27 -93.3624 28 -93.3624 29 -92.8600 30 -92.8600 31 -92.8600 32 -92.8600 33 -74.0893 34 -74.0893 35 -74.0893 36 -74.0893 37 -74.2025 38 -74.2025 39 -74.2025 40 -74.2025 41 -74.2383 42 -74.2383 43 -74.2383 44 -74.2383 45 -74.4238 46 -74.4238 47 -74.4238 48 -74.4238 49 -74.2681 50 -74.2681 51 -74.2681 52 -74.2681 53 -74.1824 54 -74.1824 55 -74.1824 56 -74.1824 57 -74.3527 58 -74.3527 59 -74.3527 60 -74.3527 61 -73.8326 62 -73.8326 63 -73.8326 64 -73.8326 65 -75.2200 66 -75.2200 67 -74.2296 68 -74.2296 69 -74.7183 70 -74.7183 71 -74.7183 72 -74.7183 73 -74.3642 74 -74.3642 75 -74.3642 76 -74.3642 77 -74.7888 78 -74.7888 79 -74.7888 80 -74.7888 81 -74.5960 82 -74.5960 83 -74.5960 84 -74.5960 85 -74.5694 86 -74.5694 87 -38.5621 88 -38.5621 89 -38.8816 90 -38.8816 91 -37.3688 92 -37.3688 93 -38.2838 94 -38.2838 95 -37.7998 96 -37.7997 97 -37.7998 98 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-0.015179 0.010899 24.95036 5.24834 9.05483 -0.072434 0.015179 0.010899 13.07910 5.24834 0.07388 0.072434 0.015179 -0.010899 0.77169 0.00000 2.06873 -0.058915 0.000000 0.039687 17.82262 0.00000 7.15088 0.058915 0.000000 -0.039687 9.88002 0.00000 6.53535 -0.060017 0.000000 -0.018076 8.71429 0.00000 2.68426 0.060017 0.000000 0.018076 3.44058 2.71975 5.98869 -0.026418 0.009692 -0.014972 15.15372 2.71975 3.23092 0.026418 0.009692 0.014972 24.87130 5.16168 3.18548 0.026418 -0.009692 0.014972 13.15816 5.16168 5.94324 -0.026418 -0.009692 -0.014972 19.94388 5.75169 1.50746 0.008631 0.002593 -0.031173 18.08557 5.75169 7.62126 -0.008631 0.002593 0.031173 8.36800 2.12974 7.66671 -0.008631 -0.002593 0.031173 10.22631 2.12974 1.55290 0.008631 -0.002593 -0.031173 19.30703 2.15355 6.04512 0.014369 -0.049290 0.024401 18.72243 2.15355 3.08360 -0.014369 -0.049290 -0.024401 9.00485 5.72788 3.12905 -0.014369 0.049290 -0.024401 9.58945 5.72788 6.09056 0.014369 0.049290 0.024401 3.54421 2.92923 3.12721 0.010733 0.003044 -0.020598 15.05010 2.92923 6.09240 -0.010733 0.003044 0.020598 24.76768 4.95220 6.04696 -0.010733 -0.003044 0.020598 13.26178 4.95220 3.08176 0.010733 -0.003044 -0.020598 12.02993 0.00000 7.95347 0.048491 0.000000 -0.016410 6.56438 0.00000 1.26614 -0.048491 0.000000 0.016410 1.73853 0.00000 1.85488 0.097069 0.000000 0.100843 16.85578 0.00000 7.36473 -0.097069 0.000000 -0.100843 0.79677 0.00000 3.05187 -0.033760 0.000000 -0.062213 17.79753 0.00000 6.16774 0.033760 0.000000 0.062213 10.78056 0.00000 6.97345 -0.119300 0.000000 0.042185 7.81374 0.00000 2.24616 0.119300 0.000000 -0.042185 9.25106 0.00000 7.27565 0.060464 0.000000 0.093375 9.34325 0.00000 1.94396 -0.060464 0.000000 -0.093375 4.07374 2.38978 6.70000 -0.000738 -0.020267 0.028791 14.52057 2.38978 2.51961 0.000738 -0.020267 -0.028791 24.23814 5.49165 2.47416 0.000738 0.020267 -0.028791 13.79131 5.49165 6.65456 -0.000738 0.020267 0.028791 2.93376 1.93220 5.67502 -0.002902 0.026874 -0.018048 15.66054 1.93220 3.54459 0.002902 0.026874 0.018048 25.37812 5.94923 3.49915 0.002902 -0.026874 0.018048 12.65134 5.94923 5.62957 -0.002902 -0.026874 -0.018048 20.79914 5.65789 1.02651 -0.028574 0.016623 0.009951 17.23032 5.65789 8.10220 0.028574 0.016623 -0.009951 7.51275 2.22354 8.14765 0.028574 -0.016623 -0.009951 11.08156 2.22354 1.07196 -0.028574 -0.016623 0.009951 20.20704 6.18059 2.36210 -0.015070 0.004359 -0.073390 17.82242 6.18059 6.76661 0.015070 0.004359 0.073390 8.10484 1.70084 6.81206 0.015070 -0.004359 0.073390 10.48947 1.70084 2.40755 -0.015070 -0.004359 -0.073390 20.05753 1.85181 5.49717 -0.015897 0.038018 -0.019232 17.97193 1.85181 3.63155 0.015897 0.038018 0.019232 8.25435 6.02962 3.67699 0.015897 -0.038018 0.019232 10.33996 6.02962 5.54262 -0.015897 -0.038018 -0.019232 19.14681 1.45709 6.71357 0.063908 0.047452 0.033339 18.88265 1.45709 2.41514 -0.063908 0.047452 -0.033339 9.16508 6.42434 2.46059 -0.063908 -0.047452 -0.033339 9.42923 6.42434 6.75902 0.063908 -0.047452 0.033339 3.65746 1.95153 3.02169 -0.038126 0.055786 -0.026060 14.93685 1.95153 6.19792 0.038126 0.055786 0.026060 24.65442 5.92990 6.15247 0.038126 -0.055786 0.026060 13.37504 5.92990 2.97625 -0.038126 -0.055786 -0.026060 22.12445 3.12799 2.57947 -0.003464 -0.028810 -0.000062 15.90501 3.12799 6.54925 0.003464 -0.028810 0.000062 6.18743 4.75344 6.59469 0.003464 0.028810 0.000062 12.40688 4.75344 2.62492 -0.003464 0.028810 -0.000062 12.99655 0.00000 7.71321 -0.100270 0.000000 -0.020514 5.59776 0.00000 1.50640 0.100270 0.000000 0.020514 11.95989 0.00000 8.93298 0.005616 0.000000 -0.014668 6.63442 0.00000 0.28663 -0.005616 0.000000 0.014668 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0866827757 eV energy without entropy= -690.0866827757 energy(sigma->0) = -690.08668278 d Force = 0.9171305E-02[ 0.727E-02, 0.111E-01] d Energy = 0.9440945E-02-0.270E-03 d Force = 0.7869837E+01[ 0.790E+01, 0.784E+01] d Ewald = 0.9740623E+01-0.187E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009441 1 .order -0.009416 -0.011358 -0.007474 (g-gl).g = 0.355E-01 g.g = 0.358E-01 gl.gl = 0.301E-01 g(Force) = 0.351E-01 g(Stress)= 0.738E-03 ortho =-0.232E-03 gamma = 1.17977 trial = 0.31980 opt step = 0.93515 (harmonic = 0.93515) maximal distance =0.02812600 next E = -690.093849 (d E = -0.01661) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3084616E-01 (-0.1421883E+01) number of electron 559.9999919 magnetization augmentation part 35.0678342 magnetization free energy = -0.676796353377E+03 energy without entropy= -0.676796353377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2673386E-01 (-0.3295082E-01) number of electron 559.9999919 magnetization augmentation part 35.0927581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9259 0.9259 free energy = -0.676823087240E+03 energy without entropy= -0.676823087240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.1165167E-02 (-0.6643532E-03) number of electron 559.9999919 magnetization augmentation part 35.0912716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 1.0727 1.7401 free energy = -0.676821922073E+03 energy without entropy= -0.676821922073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4743177E-04 (-0.4501177E-03) number of electron 559.9999919 magnetization augmentation part 35.0862419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.2099 0.9740 0.9740 free energy = -0.676821969505E+03 energy without entropy= -0.676821969505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3696786E-04 (-0.6524205E-04) number of electron 559.9999919 magnetization augmentation part 35.0866645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 2.4704 1.0876 1.0876 0.8463 free energy = -0.676822006473E+03 energy without entropy= -0.676822006473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1709600E-04 (-0.1933879E-04) number of electron 559.9999919 magnetization augmentation part 35.0869454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.6147 0.9636 0.9636 1.1269 1.1269 free energy = -0.676822023569E+03 energy without entropy= -0.676822023569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2929359E-05 (-0.1539677E-05) number of electron 559.9999919 magnetization augmentation part 35.0869454 magnetization free energy = -0.676822020640E+03 energy without entropy= -0.676822020640E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9872 2 -34.9872 3 -34.7456 4 -34.7456 5 -34.4137 6 -34.4137 7 -34.4137 8 -34.4137 9 -38.2997 10 -38.9608 11 -38.3910 12 -38.3910 13 -38.4027 14 -38.4026 15 -38.4027 16 -38.4026 17 -94.6889 18 -94.6889 19 -94.6889 20 -94.6889 21 -94.4821 22 -94.4821 23 -94.4821 24 -94.4821 25 -93.5473 26 -93.5473 27 -93.3505 28 -93.3505 29 -92.8479 30 -92.8479 31 -92.8479 32 -92.8479 33 -74.1039 34 -74.1039 35 -74.1039 36 -74.1039 37 -74.1828 38 -74.1828 39 -74.1828 40 -74.1828 41 -74.2319 42 -74.2319 43 -74.2319 44 -74.2319 45 -74.4161 46 -74.4161 47 -74.4161 48 -74.4161 49 -74.2558 50 -74.2558 51 -74.2558 52 -74.2558 53 -74.1761 54 -74.1761 55 -74.1761 56 -74.1761 57 -74.3682 58 -74.3682 59 -74.3682 60 -74.3682 61 -73.8418 62 -73.8418 63 -73.8418 64 -73.8418 65 -75.1859 66 -75.1859 67 -74.2337 68 -74.2337 69 -74.7090 70 -74.7090 71 -74.7090 72 -74.7090 73 -74.3838 74 -74.3838 75 -74.3838 76 -74.3838 77 -74.7921 78 -74.7921 79 -74.7921 80 -74.7921 81 -74.5944 82 -74.5944 83 -74.5944 84 -74.5944 85 -74.5557 86 -74.5557 87 -38.5097 88 -38.5097 89 -38.8609 90 -38.8609 91 -37.4068 92 -37.4068 93 -38.3026 94 -38.3026 95 -37.8123 96 -37.8122 97 -37.8123 98 -37.8122 99 -38.2959 100 -38.2959 101 -38.2959 102 -38.2959 103 -37.8450 104 -37.8449 105 -37.8450 106 -37.8449 107 -37.9271 108 -37.9272 109 -37.9271 110 -37.9272 111 -38.4175 112 -38.4175 113 -38.4175 114 -38.4175 115 -38.4494 116 -38.4494 117 -38.4494 118 -38.4494 119 -38.1170 120 -38.1171 121 -38.1170 122 -38.1171 123 -37.8211 124 -37.8212 125 -37.8211 126 -37.8212 127 -38.0417 128 -38.0417 129 -38.1406 130 -38.1406 E-fermi : 0.1925 XC(G=0): -8.8863 alpha+bet : -8.2691 Fermi energy: 0.1925203227 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.7431 2.00000 53 -18.7268 2.00000 54 -18.7224 2.00000 55 -18.7003 2.00000 56 -18.6964 2.00000 57 -18.6834 2.00000 58 -18.6830 2.00000 59 -18.6510 2.00000 60 -18.6260 2.00000 61 -18.6035 2.00000 62 -18.5734 2.00000 63 -13.2713 2.00000 64 -13.2686 2.00000 65 -12.9335 2.00000 66 -12.9333 2.00000 67 -12.6698 2.00000 68 -12.6662 2.00000 69 -12.5317 2.00000 70 -12.5284 2.00000 71 -11.2673 2.00000 72 -11.2673 2.00000 73 -11.2298 2.00000 74 -11.2274 2.00000 75 -11.1963 2.00000 76 -11.1962 2.00000 77 -11.0465 2.00000 78 -11.0463 2.00000 79 -10.9922 2.00000 80 -10.9874 2.00000 81 -10.9828 2.00000 82 -10.9817 2.00000 83 -10.7709 2.00000 84 -10.7606 2.00000 85 -10.7313 2.00000 86 -10.7221 2.00000 87 -10.6983 2.00000 88 -10.6949 2.00000 89 -10.6780 2.00000 90 -10.6722 2.00000 91 -10.6708 2.00000 92 -10.6665 2.00000 93 -10.6541 2.00000 94 -10.6532 2.00000 95 -9.2265 2.00000 96 -9.0303 2.00000 97 -9.0219 2.00000 98 -8.9100 2.00000 99 -8.8126 2.00000 100 -8.6088 2.00000 101 -8.5850 2.00000 102 -8.4272 2.00000 103 -7.8916 2.00000 104 -7.8060 2.00000 105 -7.5275 2.00000 106 -7.5051 2.00000 107 -7.4132 2.00000 108 -7.3808 2.00000 109 -7.3484 2.00000 110 -7.3228 2.00000 111 -7.2758 2.00000 112 -7.2723 2.00000 113 -7.2346 2.00000 114 -7.1854 2.00000 115 -7.1681 2.00000 116 -7.1663 2.00000 117 -7.1440 2.00000 118 -7.1060 2.00000 119 -7.0766 2.00000 120 -7.0413 2.00000 121 -6.9829 2.00000 122 -6.9629 2.00000 123 -6.8916 2.00000 124 -6.7760 2.00000 125 -6.7645 2.00000 126 -6.7280 2.00000 127 -6.6727 2.00000 128 -6.6113 2.00000 129 -6.5671 2.00000 130 -6.5186 2.00000 131 -6.3826 2.00000 132 -6.3805 2.00000 133 -6.3787 2.00000 134 -6.3699 2.00000 135 -6.3014 2.00000 136 -6.2245 2.00000 137 -6.1643 2.00000 138 -6.1562 2.00000 139 -6.0688 2.00000 140 -5.9909 2.00000 141 -5.9711 2.00000 142 -5.9319 2.00000 143 -5.8347 2.00000 144 -5.8187 2.00000 145 -5.7547 2.00000 146 -5.7435 2.00000 147 -5.5312 2.00000 148 -5.4844 2.00000 149 -5.0206 2.00000 150 -5.0006 2.00000 151 -4.9803 2.00000 152 -4.9495 2.00000 153 -4.7952 2.00000 154 -4.7768 2.00000 155 -4.6559 2.00000 156 -4.5461 2.00000 157 -4.5129 2.00000 158 -4.4188 2.00000 159 -4.3862 2.00000 160 -4.3409 2.00000 161 -4.2798 2.00000 162 -4.1435 2.00000 163 -4.1173 2.00000 164 -4.1152 2.00000 165 -4.0051 2.00000 166 -3.9981 2.00000 167 -3.7804 2.00000 168 -3.7741 2.00000 169 -3.5143 2.00000 170 -3.4644 2.00000 171 -3.4486 2.00000 172 -3.4387 2.00000 173 -3.3445 2.00000 174 -3.3248 2.00000 175 -3.2890 2.00000 176 -3.2436 2.00000 177 -3.2257 2.00000 178 -3.2091 2.00000 179 -3.1901 2.00000 180 -3.1252 2.00000 181 -3.1081 2.00000 182 -3.0964 2.00000 183 -3.0646 2.00000 184 -3.0181 2.00000 185 -3.0108 2.00000 186 -3.0042 2.00000 187 -2.9514 2.00000 188 -2.9226 2.00000 189 -2.8731 2.00000 190 -2.8643 2.00000 191 -2.8264 2.00000 192 -2.7703 2.00000 193 -2.7102 2.00000 194 -2.6920 2.00000 195 -2.6636 2.00000 196 -2.6485 2.00000 197 -2.6413 2.00000 198 -2.5895 2.00000 199 -2.5521 2.00000 200 -2.5417 2.00000 201 -2.4986 2.00000 202 -2.4419 2.00000 203 -2.3916 2.00000 204 -2.3533 2.00000 205 -2.3387 2.00000 206 -2.3197 2.00000 207 -2.2802 2.00000 208 -2.2460 2.00000 209 -2.1835 2.00000 210 -2.1484 2.00000 211 -2.0956 2.00000 212 -2.0509 2.00000 213 -2.0223 2.00000 214 -1.9456 2.00000 215 -1.8575 2.00000 216 -1.8512 2.00000 217 -1.8072 2.00000 218 -1.7945 2.00000 219 -1.6945 2.00000 220 -1.6727 2.00000 221 -1.6572 2.00000 222 -1.5904 2.00000 223 -1.5372 2.00000 224 -1.5253 2.00000 225 -1.5224 2.00000 226 -1.5148 2.00000 227 -1.4673 2.00000 228 -1.4122 2.00000 229 -1.3759 2.00000 230 -1.3716 2.00000 231 -1.3281 2.00000 232 -1.3102 2.00000 233 -1.3093 2.00000 234 -1.2477 2.00000 235 -1.2074 2.00000 236 -1.1863 2.00000 237 -1.1708 2.00000 238 -1.1355 2.00000 239 -1.1043 2.00000 240 -1.0786 2.00000 241 -1.0111 2.00000 242 -0.9848 2.00000 243 -0.9496 2.00000 244 -0.9442 2.00000 245 -0.9220 2.00000 246 -0.9035 2.00000 247 -0.8885 2.00000 248 -0.8514 2.00000 249 -0.8267 2.00000 250 -0.8213 2.00000 251 -0.8013 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-0.000000 0.049603 11.95723 0.00000 8.93562 -0.006131 -0.000000 -0.052102 6.62865 0.00000 0.27810 0.006131 -0.000000 0.052102 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0943378243 eV energy without entropy= -690.0943378243 energy(sigma->0) = -690.09433782 d Force = 0.7357440E-02[ 0.724E-03, 0.140E-01] d Energy = 0.7655049E-02-0.298E-03 d Force = 0.1532945E+02[ 0.155E+02, 0.152E+02] d Ewald = 0.1893197E+02-0.360E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4005044E-02 (-0.3655916E+00) number of electron 559.9999918 magnetization augmentation part 35.0740324 magnetization free energy = -0.676818018525E+03 energy without entropy= -0.676818018525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.6757391E-02 (-0.8171303E-02) number of electron 559.9999918 magnetization augmentation part 35.0872418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 0.9735 free energy = -0.676824775917E+03 energy without entropy= -0.676824775917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3524741E-03 (-0.1538325E-03) number of electron 559.9999918 magnetization augmentation part 35.0882899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 1.0489 1.8772 free energy = -0.676824423443E+03 energy without entropy= -0.676824423443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2291425E-04 (-0.1007486E-03) number of electron 559.9999918 magnetization augmentation part 35.0861549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.2102 0.9847 0.9847 free energy = -0.676824400528E+03 energy without entropy= -0.676824400528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1366135E-04 (-0.1620383E-04) number of electron 559.9999918 magnetization augmentation part 35.0862305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.3752 1.0837 1.0837 0.8477 free energy = -0.676824414190E+03 energy without entropy= -0.676824414190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.3040965E-05 (-0.3676544E-05) number of electron 559.9999918 magnetization augmentation part 35.0862305 magnetization free energy = -0.676824417231E+03 energy without entropy= -0.676824417231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9806 2 -34.9806 3 -34.7398 4 -34.7398 5 -34.4079 6 -34.4079 7 -34.4079 8 -34.4079 9 -38.2841 10 -38.9583 11 -38.3876 12 -38.3876 13 -38.4057 14 -38.4057 15 -38.4057 16 -38.4057 17 -94.6894 18 -94.6894 19 -94.6894 20 -94.6894 21 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YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1212.38276 1212.38276 1212.38276 Ewald -5828.66064 -8350.81363 -7626.24590 0.00000 -0.00000 376.87634 Hartree 5484.94621 3815.92045 4168.13471 -0.00007 -0.00018 310.06315 E(xc) -2512.86913 -2517.34437 -2514.45454 0.00025 0.00001 1.06301 Local -8014.56127 -3998.78149 -4926.61235 0.00204 0.00027 -691.66712 n-local -693.55226 -701.44367 -696.99724 0.00554 -0.00024 -2.32298 augment 157.17706 167.87308 157.44748 -0.00071 -0.00039 1.75728 Kinetic 10208.99849 10386.28435 10239.64946 0.00342 -0.00025 3.37651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.29135 -14.76326 -13.74508 -0.00000 0.00000 0.46946 ------------------------------------------------------------------------------------- Total 0.56988 -0.68578 -0.44071 0.00000 0.00000 -0.38434 in kB 0.64107 -0.77145 -0.49576 0.00000 0.00000 -0.43235 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and 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1.95430 6.19941 0.035075 0.037834 0.021994 24.64201 5.92564 6.15025 0.035075 -0.037834 0.021994 13.36744 5.92564 2.96126 -0.035075 -0.037834 -0.021994 22.11269 3.13281 2.56978 0.013400 -0.035349 0.002907 15.89676 3.13281 6.54173 -0.013400 -0.035349 -0.002907 6.18339 4.74712 6.59089 -0.013400 0.035349 -0.002907 12.39932 4.74712 2.61893 0.013400 0.035349 0.002907 12.97956 0.00000 7.71265 0.013282 0.000000 -0.059773 5.60314 0.00000 1.49716 -0.013282 0.000000 0.059773 11.95637 0.00000 8.93554 -0.013415 0.000000 -0.024476 6.62633 0.00000 0.27428 0.013415 0.000000 0.024476 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1044046534 eV energy without entropy= -690.1044046534 energy(sigma->0) = -690.10440465 d Force = 0.9822760E-02[ 0.817E-02, 0.115E-01] d Energy = 0.1006683E-01-0.244E-03 d Force = 0.5729476E+01[ 0.576E+01, 0.570E+01] d Ewald = 0.8167766E+01-0.244E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010067 1 .order -0.010042 -0.011719 -0.008364 (g-gl).g = 0.507E-01 g.g = 0.538E-01 gl.gl = 0.358E-01 g(Force) = 0.528E-01 g(Stress)= 0.928E-03 ortho = 0.134E-02 gamma = 1.41602 trial = 0.21058 opt step = 0.73564 (harmonic = 0.73564) maximal distance =0.03066185 next E = -690.114808 (d E = -0.02047) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4852210E-01 (-0.2273597E+01) number of electron 559.9999922 magnetization augmentation part 35.0539823 magnetization free energy = -0.676775892095E+03 energy without entropy= -0.676775892095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4212648E-01 (-0.5134437E-01) number of electron 559.9999922 magnetization augmentation part 35.0879576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 0.9701 free energy = -0.676818018577E+03 energy without entropy= -0.676818018577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.2170720E-02 (-0.9621056E-03) number of electron 559.9999922 magnetization augmentation part 35.0892260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 1.0487 1.8686 free energy = -0.676815847857E+03 energy without entropy= -0.676815847857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1538692E-03 (-0.6311362E-03) number of electron 559.9999922 magnetization augmentation part 35.0832190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.2153 0.9781 0.9781 free energy = -0.676815693988E+03 energy without entropy= -0.676815693988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.7259145E-04 (-0.1019022E-03) number of electron 559.9999922 magnetization augmentation part 35.0835249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.3781 1.0731 1.0731 0.8552 free energy = -0.676815766580E+03 energy without entropy= -0.676815766580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1032883E-04 (-0.2249192E-04) number of electron 559.9999922 magnetization augmentation part 35.0838970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.4461 1.0483 1.0483 1.1323 1.1323 free energy = -0.676815776909E+03 energy without entropy= -0.676815776909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.5164089E-05 (-0.2854454E-05) number of electron 559.9999922 magnetization augmentation part 35.0838970 magnetization free energy = -0.676815771744E+03 energy without entropy= -0.676815771744E+03 -------------------------------------------------------------------------------------------------------- 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(eV/Angst) ----------------------------------------------------------------------------------- 13.24811 0.00000 3.92373 -0.030864 -0.000000 0.017783 5.32666 0.00000 5.27636 0.030864 -0.000000 -0.017783 2.85548 0.00000 8.38952 0.035935 -0.000000 0.000650 15.71930 0.00000 0.81057 -0.035935 -0.000000 -0.000650 22.50207 4.90940 7.74554 0.015899 0.000154 -0.021822 15.49469 4.90940 1.34924 -0.015899 0.000154 0.021822 5.78370 2.96823 1.40190 -0.015899 -0.000154 0.021822 12.79108 2.96823 7.79819 0.015899 -0.000154 -0.021822 9.28739 0.00000 4.60005 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.43189 3.93882 4.62638 -0.000000 -0.000000 -0.000000 14.14288 3.93882 4.57372 -0.000000 -0.000000 -0.000000 19.21711 3.95512 2.22139 0.006367 0.057458 0.034417 18.77964 3.95512 6.87339 -0.006367 0.057458 -0.034417 9.06865 3.92251 6.92605 -0.006367 -0.057458 -0.034417 9.50612 3.92251 2.27405 0.006367 -0.057458 0.034417 20.89249 5.22055 4.69467 0.083508 0.268836 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0.043436 6.62055 0.00000 0.26476 0.031006 -0.000000 -0.043436 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1149857679 eV energy without entropy= -690.1149857679 energy(sigma->0) = -690.11498577 d Force = 0.1028818E-01[ 0.207E-03, 0.204E-01] d Energy = 0.1058111E-01-0.293E-03 d Force = 0.1456275E+02[ 0.148E+02, 0.144E+02] d Ewald = 0.2064691E+02-0.608E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3270521E-02 (-0.3204130E+00) number of electron 559.9999924 magnetization augmentation part 35.0723975 magnetization free energy = -0.676812506388E+03 energy without entropy= -0.676812506388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5762821E-02 (-0.6968031E-02) number of electron 559.9999924 magnetization augmentation part 35.0839790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 0.9617 free energy = -0.676818269209E+03 energy without entropy= -0.676818269209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.2413136E-03 (-0.1380633E-03) number of electron 559.9999924 magnetization augmentation part 35.0860542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 1.0793 1.7563 free energy = -0.676818027895E+03 energy without entropy= -0.676818027895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.6701004E-05 (-0.8113331E-04) number of electron 559.9999924 magnetization augmentation part 35.0845496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.1627 1.0047 1.0047 free energy = -0.676818034596E+03 energy without entropy= -0.676818034596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1563443E-04 (-0.1253367E-04) number of electron 559.9999924 magnetization augmentation part 35.0843044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 2.3606 0.8308 1.1184 1.1184 free energy = -0.676818050231E+03 energy without entropy= -0.676818050231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) :-0.4611284E-05 (-0.3191274E-05) number of electron 559.9999924 magnetization augmentation part 35.0843044 magnetization free energy = -0.676818054842E+03 energy without entropy= -0.676818054842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9621 2 -34.9621 3 -34.7212 4 -34.7212 5 -34.3904 6 -34.3904 7 -34.3904 8 -34.3904 9 -38.2442 10 -38.9382 11 -38.3784 12 -38.3784 13 -38.4117 14 -38.4117 15 -38.4117 16 -38.4117 17 -94.6890 18 -94.6890 19 -94.6890 20 -94.6890 21 -94.4776 22 -94.4776 23 -94.4776 24 -94.4776 25 -93.5270 26 -93.5270 27 -93.3117 28 -93.3117 29 -92.8204 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2.96914 7.79572 0.009583 -0.000872 -0.021067 9.28577 0.00000 4.59806 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.43075 3.93840 4.62513 0.000000 -0.000000 -0.000000 14.14079 3.93840 4.57100 0.000000 -0.000000 -0.000000 19.21571 3.95650 2.21937 0.009825 0.046307 0.028498 18.77592 3.95650 6.86849 -0.009825 0.046307 -0.028498 9.06588 3.92030 6.92263 -0.009825 -0.046307 -0.028498 9.50566 3.92030 2.27350 0.009825 -0.046307 0.028498 20.89054 5.22181 4.69145 0.074229 0.197783 0.082626 17.10109 5.22181 4.39640 -0.074229 0.197783 -0.082626 7.39105 2.65499 4.45054 -0.074229 -0.197783 -0.082626 11.18049 2.65499 4.74559 0.074229 -0.197783 0.082626 16.68210 2.68363 9.08582 -0.187706 0.089920 -0.029275 21.30953 2.68363 0.00203 0.187706 0.089920 0.029275 11.59949 5.19317 0.05617 0.187706 -0.089920 0.029275 6.97205 5.19317 9.13996 -0.187706 -0.089920 -0.029275 3.82323 0.00000 2.30029 0.010845 -0.000000 0.025701 14.74831 0.00000 6.89584 -0.010845 -0.000000 -0.025701 2.02267 0.00000 5.26522 -0.027807 -0.000000 0.023395 16.54887 0.00000 3.93091 0.027807 -0.000000 -0.023395 22.90595 6.09552 1.22569 -0.046303 0.011015 0.022296 15.08568 6.09552 7.86216 0.046303 0.011015 -0.022296 5.37564 1.78128 7.91630 0.046303 -0.011015 -0.022296 13.19590 1.78128 1.27983 -0.046303 -0.011015 0.022296 19.99014 3.81485 8.47068 -0.023719 -0.086238 0.021381 18.00149 3.81485 0.61717 0.023719 -0.086238 -0.021381 8.29144 4.06195 0.67131 0.023719 0.086238 -0.021381 10.28010 4.06195 8.52482 -0.023719 0.086238 0.021381 20.50063 4.09539 3.83269 0.050069 -0.024107 -0.072904 17.49100 4.09539 5.25516 -0.050069 -0.024107 0.072904 7.78095 3.78141 5.30930 -0.050069 0.024107 0.072904 10.79059 3.78141 3.88683 0.050069 0.024107 -0.072904 20.30782 5.06191 6.03474 -0.004742 0.018703 -0.038323 17.68381 5.06191 3.05312 0.004742 0.018703 0.038323 7.97376 2.81489 3.10725 0.004742 -0.018703 0.038323 10.59778 2.81489 6.08887 -0.004742 -0.018703 -0.038323 20.44248 6.51010 4.06571 0.031058 -0.116386 -0.012554 17.54915 6.51010 5.02215 -0.031058 -0.116386 0.012554 7.83910 1.36670 5.07628 -0.031058 0.116386 0.012554 10.73244 1.36670 4.11984 0.031058 0.116386 -0.012554 19.94410 1.39066 8.74489 -0.025520 0.031616 -0.035640 18.04753 1.39066 0.34297 0.025520 0.031616 0.035640 8.33749 6.48615 0.39710 0.025520 -0.031616 0.035640 10.23405 6.48615 8.79902 -0.025520 -0.031616 -0.035640 20.78358 2.86558 1.38653 0.016458 -0.011930 -0.059765 17.20805 2.86558 7.70132 -0.016458 -0.011930 0.059765 7.49801 5.01122 7.75546 -0.016458 0.011930 0.059765 11.07353 5.01122 1.44067 0.016458 0.011930 -0.059765 22.37486 5.32872 4.81430 -0.131241 -0.058762 -0.048351 15.61677 5.32872 4.27355 0.131241 -0.058762 0.048351 5.90673 2.54808 4.32769 0.131241 0.058762 0.048351 12.66481 2.54808 4.86844 -0.131241 0.058762 -0.048351 3.35675 2.63205 0.10922 -0.053568 -0.025884 -0.008342 15.21479 2.63205 9.08691 0.053568 -0.025884 0.008342 24.92483 5.24475 9.03277 0.053568 0.025884 0.008342 13.06680 5.24475 0.05508 -0.053568 0.025884 -0.008342 0.75518 0.00000 2.03829 0.174517 -0.000000 -0.090133 17.81636 0.00000 7.15783 -0.174517 -0.000000 0.090133 9.85061 0.00000 6.51705 -0.032242 -0.000000 0.087942 8.72093 0.00000 2.67908 0.032242 -0.000000 -0.087942 3.42601 2.69844 5.96561 0.065077 0.066862 0.051733 15.14553 2.69844 3.23052 -0.065077 0.066862 -0.051733 24.85557 5.17836 3.17639 -0.065077 -0.066862 -0.051733 13.13606 5.17836 5.91147 0.065077 -0.066862 0.051733 19.92816 5.74798 1.47299 -0.034353 0.033317 -0.002141 18.06347 5.74798 7.61486 0.034353 0.033317 0.002141 8.35343 2.12882 7.66900 0.034353 -0.033317 0.002141 10.21811 2.12882 1.52713 -0.034353 -0.033317 -0.002141 19.26454 2.15956 6.00486 -0.017225 -0.000540 0.056916 18.72709 2.15956 3.08299 0.017225 -0.000540 -0.056916 9.01704 5.71724 3.13713 0.017225 0.000540 -0.056916 9.55450 5.71724 6.05900 -0.017225 0.000540 0.056916 3.54264 2.93431 3.10886 -0.008943 0.067347 -0.007694 15.02890 2.93431 6.08726 0.008943 0.067347 0.007694 24.73894 4.94249 6.03313 0.008943 -0.067347 0.007694 13.25269 4.94249 3.05473 -0.008943 -0.067347 -0.007694 12.00252 0.00000 7.95568 -0.096663 -0.000000 -0.051842 6.56902 0.00000 1.24045 0.096663 -0.000000 0.051842 1.73458 0.00000 1.86676 -0.031116 -0.000000 0.076503 16.83696 0.00000 7.32937 0.031116 -0.000000 -0.076503 0.74325 0.00000 3.01721 -0.080143 -0.000000 0.091954 17.82829 0.00000 6.17892 0.080143 -0.000000 -0.091954 10.73770 0.00000 6.97830 -0.050175 -0.000000 0.018672 7.83384 0.00000 2.21782 0.050175 -0.000000 -0.018672 9.20357 0.00000 7.24129 0.064921 -0.000000 0.098713 9.36797 0.00000 1.95484 -0.064921 -0.000000 -0.098713 4.06506 2.37790 6.68007 -0.068665 -0.011850 -0.018923 14.50648 2.37790 2.51605 0.068665 -0.011850 0.018923 24.21652 5.49890 2.46192 0.068665 0.011850 0.018923 13.77511 5.49890 6.62594 -0.068665 0.011850 -0.018923 2.92154 1.90612 5.66031 -0.020879 0.013900 -0.035315 15.65000 1.90612 3.53582 0.020879 0.013900 0.035315 25.36004 5.97068 3.48168 0.020879 -0.013900 0.035315 12.63159 5.97068 5.60618 -0.020879 -0.013900 -0.035315 20.75336 5.64694 0.94950 0.043787 -0.011262 -0.036581 17.23827 5.64694 8.13836 -0.043787 -0.011262 0.036581 7.52822 2.22986 8.19249 -0.043787 0.011262 0.036581 11.04332 2.22986 1.00364 0.043787 0.011262 -0.036581 20.23758 6.17410 2.31200 -0.028589 0.023473 -0.032033 17.75405 6.17410 6.77585 0.028589 0.023473 0.032033 8.04400 1.70270 6.82999 0.028589 -0.023473 0.032033 10.52754 1.70270 2.36614 -0.028589 -0.023473 -0.032033 20.00474 1.88738 5.43042 0.029326 0.010211 -0.036923 17.98689 1.88738 3.65744 -0.029326 0.010211 0.036923 8.27685 5.98942 3.71158 -0.029326 -0.010211 0.036923 10.29469 5.98942 5.48455 0.029326 -0.010211 -0.036923 19.17212 1.47829 6.70056 0.103965 0.017866 0.037571 18.81951 1.47829 2.38730 -0.103965 0.017866 -0.037571 9.10947 6.39851 2.44144 -0.103965 -0.017866 -0.037571 9.46207 6.39851 6.75469 0.103965 -0.017866 0.037571 3.64945 1.95832 2.99645 -0.018753 -0.010113 -0.016167 14.92209 1.95832 6.19968 0.018753 -0.010113 0.016167 24.63213 5.91848 6.14554 0.018753 0.010113 0.016167 13.35950 5.91848 2.94231 -0.018753 0.010113 -0.016167 22.10286 3.13657 2.55685 -0.015872 -0.017416 -0.021727 15.88877 3.13657 6.53101 0.015872 -0.017416 0.021727 6.17872 4.74024 6.58514 0.015872 0.017416 0.021727 12.39282 4.74024 2.61099 -0.015872 0.017416 -0.021727 12.96187 0.00000 7.70828 0.063771 -0.000000 -0.085013 5.60967 0.00000 1.48785 -0.063771 -0.000000 0.085013 11.95301 0.00000 8.93532 -0.037293 -0.000000 0.049087 6.61853 0.00000 0.26081 0.037293 -0.000000 -0.049087 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1240125184 eV energy without entropy= -690.1240125184 energy(sigma->0) = -690.12401252 d Force = 0.8957492E-02[ 0.799E-02, 0.992E-02] d Energy = 0.9026750E-02-0.693E-04 d Force = 0.3035268E+01[ 0.308E+01, 0.299E+01] d Ewald = 0.5305157E+01-0.227E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009027 1 .order -0.009030 -0.010032 -0.008029 (g-gl).g = 0.837E-01 g.g = 0.777E-01 gl.gl = 0.538E-01 g(Force) = 0.776E-01 g(Stress)= 0.101E-03 ortho = 0.876E-03 gamma = 1.55631 trial = 0.12688 opt step = 0.50753 (harmonic = 0.63538) maximal distance =0.03384866 next E = -690.140104 (d E = -0.02512) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.5513306E-01 (-0.2885321E+01) number of electron 559.9999952 magnetization augmentation part 35.0505057 magnetization free energy = -0.676762917166E+03 energy without entropy= -0.676762917166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5195780E-01 (-0.6348618E-01) number of electron 559.9999952 magnetization augmentation part 35.0862124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 0.9633 free energy = -0.676814874970E+03 energy without entropy= -0.676814874970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.2158995E-02 (-0.1249470E-02) number of electron 559.9999952 magnetization augmentation part 35.0903928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 1.0746 1.7587 free energy = -0.676812715976E+03 energy without entropy= -0.676812715976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.4360066E-04 (-0.7326641E-03) number of electron 559.9999952 magnetization augmentation part 35.0849378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 2.1583 1.0010 1.0010 free energy = -0.676812759576E+03 energy without entropy= -0.676812759576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1261091E-03 (-0.1144601E-03) number of electron 559.9999952 magnetization augmentation part 35.0843387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.3439 0.8378 1.1116 1.1116 free energy = -0.676812885685E+03 energy without entropy= -0.676812885685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.2757891E-04 (-0.2660321E-04) number of electron 559.9999952 magnetization augmentation part 35.0844587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 2.3248 1.3136 1.0763 1.0705 1.0705 free energy = -0.676812913264E+03 energy without entropy= -0.676812913264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.4706038E-05 (-0.3926560E-05) number of electron 559.9999952 magnetization augmentation part 35.0844587 magnetization free energy = -0.676812908558E+03 energy without entropy= -0.676812908558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9649 2 -34.9649 3 -34.7083 4 -34.7083 5 -34.3891 6 -34.3891 7 -34.3891 8 -34.3891 9 -38.2451 10 -38.8816 11 -38.3830 12 -38.3830 13 -38.4000 14 -38.4000 15 -38.4000 16 -38.4000 17 -94.6870 18 -94.6870 19 -94.6870 20 -94.6870 21 -94.4593 22 -94.4593 23 -94.4593 24 -94.4593 25 -93.5231 26 -93.5231 27 -93.2910 28 -93.2910 29 -92.8111 30 -92.8111 31 -92.8111 32 -92.8111 33 -74.0695 34 -74.0695 35 -74.0695 36 -74.0695 37 -74.2063 38 -74.2063 39 -74.2063 40 -74.2063 41 -74.2372 42 -74.2372 43 -74.2372 44 -74.2372 45 -74.4082 46 -74.4082 47 -74.4082 48 -74.4082 49 -74.2540 50 -74.2541 51 -74.2540 52 -74.2541 53 -74.1539 54 -74.1539 55 -74.1539 56 -74.1539 57 -74.3351 58 -74.3351 59 -74.3351 60 -74.3351 61 -73.8187 62 -73.8187 63 -73.8187 64 -73.8187 65 -75.1020 66 -75.1020 67 -74.2348 68 -74.2348 69 -74.6333 70 -74.6333 71 -74.6333 72 -74.6333 73 -74.4468 74 -74.4468 75 -74.4468 76 -74.4468 77 -74.8089 78 -74.8089 79 -74.8089 80 -74.8089 81 -74.5928 82 -74.5928 83 -74.5928 84 -74.5928 85 -74.5287 86 -74.5287 87 -38.4213 88 -38.4213 89 -38.8337 90 -38.8337 91 -37.3622 92 -37.3622 93 -38.2996 94 -38.2996 95 -37.6798 96 -37.6797 97 -37.6798 98 -37.6797 99 -38.2182 100 -38.2182 101 -38.2182 102 -38.2182 103 -37.9375 104 -37.9376 105 -37.9375 106 -37.9376 107 -37.9563 108 -37.9562 109 -37.9563 110 -37.9562 111 -38.4281 112 -38.4280 113 -38.4281 114 -38.4280 115 -38.4313 116 -38.4313 117 -38.4313 118 -38.4313 119 -38.1325 120 -38.1325 121 -38.1325 122 -38.1325 123 -37.8547 124 -37.8548 125 -37.8547 126 -37.8548 127 -38.0385 128 -38.0385 129 -38.1241 130 -38.1241 E-fermi : 0.2086 XC(G=0): -8.9012 alpha+bet : -8.2899 Fermi energy: 0.2086163456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6988 2.00000 2 -27.6988 2.00000 3 -27.4553 2.00000 4 -27.4553 2.00000 5 -27.1389 2.00000 6 -27.1388 2.00000 7 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-0.063287 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1392668981 eV energy without entropy= -690.1392668981 energy(sigma->0) = -690.13926690 d Force = 0.1541353E-01[ 0.685E-02, 0.240E-01] d Energy = 0.1525438E-01 0.159E-03 d Force = 0.9598753E+01[ 0.997E+01, 0.923E+01] d Ewald = 0.1641293E+02-0.681E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1312423E-01 (-0.3797879E+00) number of electron 559.9999964 magnetization augmentation part 35.0701869 magnetization free energy = -0.676799789039E+03 energy without entropy= -0.676799789039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.6783446E-02 (-0.8279938E-02) number of electron 559.9999964 magnetization augmentation part 35.0827525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 0.9644 free energy = -0.676806572484E+03 energy without entropy= -0.676806572484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.2876478E-03 (-0.1681123E-03) number of electron 559.9999964 magnetization augmentation part 35.0851088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 1.0894 1.7207 free energy = -0.676806284837E+03 energy without entropy= -0.676806284837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1888475E-05 (-0.9360126E-04) number of electron 559.9999964 magnetization augmentation part 35.0833982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 2.1659 1.0051 1.0051 free energy = -0.676806286725E+03 energy without entropy= -0.676806286725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2004089E-04 (-0.1505458E-04) number of electron 559.9999964 magnetization augmentation part 35.0831260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.3605 1.1159 1.1159 0.8311 free energy = -0.676806306766E+03 energy without entropy= -0.676806306766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) :-0.4691923E-05 (-0.3581668E-05) number of electron 559.9999964 magnetization augmentation part 35.0831260 magnetization free energy = -0.676806311458E+03 energy without entropy= -0.676806311458E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9664 2 -34.9664 3 -34.7032 4 -34.7032 5 -34.3890 6 -34.3890 7 -34.3890 8 -34.3890 9 -38.2468 10 -38.8594 11 -38.3850 12 -38.3850 13 -38.3957 14 -38.3957 15 -38.3957 16 -38.3957 17 -94.6872 18 -94.6872 19 -94.6872 20 -94.6872 21 -94.4524 22 -94.4524 23 -94.4524 24 -94.4524 25 -93.5218 26 -93.5218 27 -93.2826 28 -93.2826 29 -92.8086 30 -92.8086 31 -92.8086 32 -92.8086 33 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13.34987 5.91082 2.92012 -0.005379 -0.006178 0.001377 22.09149 3.14029 2.54109 -0.099277 0.023707 -0.059122 15.87920 3.14029 6.51847 0.099277 0.023707 0.059122 6.17302 4.73311 6.57865 0.099277 -0.023707 0.059122 12.38531 4.73311 2.60127 -0.099277 -0.023707 -0.059122 12.94304 0.00000 7.70121 -0.016953 -0.000000 -0.081522 5.61529 0.00000 1.47872 0.016953 -0.000000 0.081522 11.94806 0.00000 8.93527 -0.063176 -0.000000 0.067333 6.61027 0.00000 0.24465 0.063176 -0.000000 -0.067333 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1401198130 eV energy without entropy= -690.1401198130 energy(sigma->0) = -690.14011981 d Force = 0.1109924E-02[-0.260E-03, 0.248E-02] d Energy = 0.8529149E-03 0.257E-03 d Force = 0.3661525E+01[ 0.371E+01, 0.361E+01] d Ewald = 0.6131831E+01-0.247E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4945162E-02 (-0.5051503E+00) number of electron 559.9999976 magnetization augmentation part 35.0759729 magnetization free energy = -0.676801361604E+03 energy without entropy= -0.676801361604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.9289484E-02 (-0.1071819E-01) number of electron 559.9999976 magnetization augmentation part 35.0859382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 0.9839 free energy = -0.676810651089E+03 energy without entropy= -0.676810651089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3138333E-03 (-0.2242427E-03) number of electron 559.9999976 magnetization augmentation part 35.0879040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 1.0499 1.8679 free energy = -0.676810337255E+03 energy without entropy= -0.676810337255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2992963E-04 (-0.1173509E-03) number of electron 559.9999976 magnetization augmentation part 35.0868417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 2.2772 1.0086 1.0086 free energy = -0.676810367185E+03 energy without entropy= -0.676810367185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1582899E-04 (-0.1832754E-04) number of electron 559.9999976 magnetization augmentation part 35.0868180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.4654 0.8279 1.1148 1.1148 free energy = -0.676810383014E+03 energy without entropy= -0.676810383014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.3955633E-05 (-0.4991469E-05) number of electron 559.9999976 magnetization augmentation part 35.0868180 magnetization free energy = -0.676810386970E+03 energy without entropy= -0.676810386970E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9649 2 -34.9649 3 -34.6943 4 -34.6943 5 -34.3859 6 -34.3859 7 -34.3859 8 -34.3859 9 -38.2484 10 -38.8376 11 -38.3892 12 -38.3892 13 -38.4048 14 -38.4048 15 -38.4048 16 -38.4048 17 -94.6850 18 -94.6850 19 -94.6850 20 -94.6850 21 -94.4516 22 -94.4516 23 -94.4516 24 -94.4516 25 -93.5164 26 -93.5164 27 -93.2753 28 -93.2753 29 -92.7975 30 -92.7975 31 -92.7975 32 -92.7975 33 -74.0724 34 -74.0724 35 -74.0724 36 -74.0724 37 -74.1966 38 -74.1966 39 -74.1966 40 -74.1966 41 -74.2423 42 -74.2423 43 -74.2423 44 -74.2423 45 -74.4082 46 -74.4082 47 -74.4082 48 -74.4082 49 -74.2315 50 -74.2315 51 -74.2315 52 -74.2315 53 -74.1490 54 -74.1490 55 -74.1490 56 -74.1490 57 -74.3387 58 -74.3387 59 -74.3387 60 -74.3387 61 -73.8149 62 -73.8149 63 -73.8149 64 -73.8149 65 -75.0613 66 -75.0613 67 -74.2418 68 -74.2418 69 -74.6222 70 -74.6222 71 -74.6222 72 -74.6222 73 -74.4694 74 -74.4694 75 -74.4694 76 -74.4694 77 -74.8130 78 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.26104 -14.83846 -13.75559 -0.00000 0.00000 0.44628 ------------------------------------------------------------------------------------- Total 2.23243 0.61470 -0.23697 0.00000 0.00000 0.61952 in kB 2.51837 0.69343 -0.26733 0.00000 0.00000 0.69887 external pressure = 0.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1420.26 direct lattice vectors reciprocal lattice vectors 19.413790199 0.000000000 -0.123958645 0.051540066 -0.063512286 0.004743817 9.706895099 7.872492575 -0.061979323 0.000000000 0.127024572 0.000000000 -0.855824521 0.000000000 9.298261933 0.000687100 0.000000000 0.107610223 length of vectors 19.414185938 12.498151593 9.337564489 0.081931024 0.127024572 0.107612416 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.041855 0.021931 0.043142 18.00279 1.91620 3.67640 0.041855 0.021931 -0.043142 8.29590 5.95629 3.73838 0.041855 -0.021931 -0.043142 10.26207 5.95629 5.43592 -0.041855 -0.021931 0.043142 19.20187 1.49610 6.68921 0.152140 0.049037 -0.003337 18.76988 1.49610 2.36113 -0.152140 0.049037 0.003337 9.06299 6.37639 2.42311 -0.152140 -0.049037 0.003337 9.49498 6.37639 6.75119 0.152140 -0.049037 -0.003337 3.64256 1.96408 2.97492 0.001197 0.009333 0.006568 14.91541 1.96408 6.19938 -0.001197 0.009333 -0.006568 24.62230 5.90841 6.13740 -0.001197 -0.009333 -0.006568 13.34945 5.90841 2.91295 0.001197 -0.009333 0.006568 22.09122 3.14184 2.53550 -0.047456 0.019099 -0.034606 15.88053 3.14184 6.51485 0.047456 0.019099 0.034606 6.17364 4.73065 6.57682 0.047456 -0.019099 0.034606 12.38433 4.73065 2.59748 -0.047456 -0.019099 -0.034606 12.93950 0.00000 7.69766 -0.041449 -0.000000 -0.074457 5.61846 0.00000 1.47665 0.041449 -0.000000 0.074457 11.94832 0.00000 8.93555 -0.062048 -0.000000 -0.010908 6.60964 0.00000 0.23876 0.062048 -0.000000 0.010908 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1507199464 eV energy without entropy= -690.1507199464 energy(sigma->0) = -690.15071995 d Force = 0.1049482E-01[ 0.797E-02, 0.130E-01] d Energy = 0.1060013E-01-0.105E-03 d Force = 0.3151937E+01[ 0.323E+01, 0.308E+01] d Ewald = 0.5330318E+01-0.218E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010600 1 .order -0.010586 -0.013286 -0.007887 (g-gl).g = 0.567E-01 g.g = 0.602E-01 gl.gl = 0.777E-01 g(Force) = 0.578E-01 g(Stress)= 0.241E-02 ortho =-0.361E-02 gamma = 0.72957 trial = 0.23061 opt step = 0.56750 (harmonic = 0.56750) maximal distance =0.02810620 next E = -690.156467 (d E = -0.01635) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2295299E-01 (-0.1078862E+01) number of electron 559.9999985 magnetization augmentation part 35.0754413 magnetization free energy = -0.676787430027E+03 energy without entropy= -0.676787430027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1984766E-01 (-0.2296437E-01) number of electron 559.9999985 magnetization augmentation part 35.0902454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 0.9857 free energy = -0.676807277689E+03 energy without entropy= -0.676807277689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.6642105E-03 (-0.4803101E-03) number of electron 559.9999985 magnetization augmentation part 35.0928870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 1.0480 1.8677 free energy = -0.676806613478E+03 energy without entropy= -0.676806613478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.6105472E-04 (-0.2494146E-03) number of electron 559.9999985 magnetization augmentation part 35.0912044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 2.2740 1.0077 1.0077 free energy = -0.676806674533E+03 energy without entropy= -0.676806674533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.3228441E-04 (-0.3899894E-04) number of electron 559.9999985 magnetization augmentation part 35.0912140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 2.4595 0.8299 1.1127 1.1127 free energy = -0.676806706817E+03 energy without entropy= -0.676806706817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.7510782E-05 (-0.1044431E-04) number of electron 559.9999985 magnetization augmentation part 35.0910460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 2.4929 1.0097 1.0097 1.1485 1.1485 free energy = -0.676806714328E+03 energy without entropy= -0.676806714328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.3091831E-05 (-0.1133783E-05) number of electron 559.9999985 magnetization augmentation part 35.0910460 magnetization free energy = -0.676806711236E+03 energy without entropy= -0.676806711236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9618 2 -34.9618 3 -34.6810 4 -34.6810 5 -34.3807 6 -34.3807 7 -34.3807 8 -34.3807 9 -38.2501 10 -38.8069 11 -38.3952 12 -38.3952 13 -38.4192 14 -38.4192 15 -38.4192 16 -38.4192 17 -94.6822 18 -94.6822 19 -94.6822 20 -94.6822 21 -94.4510 22 -94.4510 23 -94.4510 24 -94.4510 25 -93.5083 26 -93.5083 27 -93.2655 28 -93.2655 29 -92.7810 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5.90489 6.13442 -0.010919 -0.014084 -0.014137 13.34884 5.90489 2.90247 0.010919 -0.014084 0.014137 22.09084 3.14410 2.52734 0.028492 0.012591 0.000651 15.88248 3.14410 6.50956 -0.028492 0.012591 -0.000651 6.17454 4.72706 6.57416 -0.028492 -0.012591 -0.000651 12.38289 4.72706 2.59194 0.028492 -0.012591 0.000651 12.93433 0.00000 7.69248 -0.077779 0.000000 -0.063814 5.62310 0.00000 1.47362 0.077779 0.000000 0.063814 11.94871 0.00000 8.93595 -0.061414 0.000000 -0.124238 6.60872 0.00000 0.23015 0.061414 0.000000 0.124238 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1566443394 eV energy without entropy= -690.1566443394 energy(sigma->0) = -690.15664434 d Force = 0.6421814E-02[ 0.120E-02, 0.116E-01] d Energy = 0.5924393E-02 0.497E-03 d Force = 0.4880773E+01[ 0.505E+01, 0.472E+01] d Ewald = 0.8057622E+01-0.318E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.7424913E-03 (-0.6889918E+00) number of electron 559.9999988 magnetization augmentation part 35.0920830 magnetization free energy = -0.676805971837E+03 energy without entropy= -0.676805971837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1286375E-01 (-0.1433224E-01) number of electron 559.9999988 magnetization augmentation part 35.0931719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 0.9343 free energy = -0.676818835588E+03 energy without entropy= -0.676818835588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.4907215E-03 (-0.2777175E-03) number of electron 559.9999988 magnetization augmentation part 35.0909538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 1.0441 1.8792 free energy = -0.676818344867E+03 energy without entropy= -0.676818344867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3246605E-06 (-0.1838889E-03) number of electron 559.9999988 magnetization augmentation part 35.0898866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.3059 0.9669 0.9669 free energy = -0.676818345191E+03 energy without entropy= -0.676818345191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2225730E-04 (-0.3067120E-04) number of electron 559.9999988 magnetization augmentation part 35.0905957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.4766 1.0775 1.0775 0.8256 free energy = -0.676818367449E+03 energy without entropy= -0.676818367449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1063985E-05 (-0.8663551E-05) number of electron 559.9999988 magnetization augmentation part 35.0905957 magnetization free energy = -0.676818368513E+03 energy without entropy= -0.676818368513E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9605 2 -34.9605 3 -34.6839 4 -34.6839 5 -34.3827 6 -34.3827 7 -34.3827 8 -34.3827 9 -38.2577 10 -38.8087 11 -38.4032 12 -38.4032 13 -38.4270 14 -38.4270 15 -38.4270 16 -38.4270 17 -94.6843 18 -94.6843 19 -94.6843 20 -94.6843 21 -94.4576 22 -94.4576 23 -94.4576 24 -94.4576 25 -93.5072 26 -93.5072 27 -93.2491 28 -93.2491 29 -92.7707 30 -92.7707 31 -92.7707 32 -92.7707 33 -74.0777 34 -74.0777 35 -74.0777 36 -74.0777 37 -74.2146 38 -74.2146 39 -74.2146 40 -74.2146 41 -74.2455 42 -74.2455 43 -74.2455 44 -74.2455 45 -74.3935 46 -74.3935 47 -74.3935 48 -74.3935 49 -74.2374 50 -74.2374 51 -74.2374 52 -74.2374 53 -74.1487 54 -74.1487 55 -74.1487 56 -74.1487 57 -74.3411 58 -74.3411 59 -74.3411 60 -74.3411 61 -73.8204 62 -73.8205 63 -73.8204 64 -73.8205 65 -75.0077 66 -75.0077 67 -74.2417 68 -74.2417 69 -74.6225 70 -74.6225 71 -74.6225 72 -74.6225 73 -74.4978 74 -74.4978 75 -74.4978 76 -74.4978 77 -74.8359 78 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0.000 0.002 0.003 0.001 0.002 -0.006 0.000 0.001 -0.007 0.000 -0.001 0.011 0.000 0.000 -0.001 0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3138995 Edisp (eV): -13.35298 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1216.16203 1216.16203 1216.16203 Ewald -5897.35400 -8457.30061 -7521.07559 0.00000 -0.00000 406.69645 Hartree 5448.16183 3760.98335 4203.80833 -0.00008 0.00002 312.02813 E(xc) -2513.10544 -2517.59554 -2514.31909 0.00025 0.00001 1.21189 Local -7919.43655 -3851.79662 -5052.84700 0.00203 0.00002 -715.08159 n-local -694.23815 -701.67828 -695.64967 0.00548 -0.00029 -2.03056 augment 157.58082 168.61248 156.31611 -0.00134 -0.00023 1.22095 Kinetic 10217.33434 10398.43748 10221.42982 0.00354 -0.00030 -3.24725 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.25148 -14.86431 -13.76021 -0.00000 0.00000 0.43766 ------------------------------------------------------------------------------------- Total 1.85340 0.95998 0.06472 0.00000 0.00000 1.23568 in kB 2.09144 1.08328 0.07303 0.00000 0.00000 1.39439 external pressure = 1.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1419.82 direct lattice vectors reciprocal lattice vectors 19.421819710 0.000000000 -0.130406650 0.051520467 -0.063523705 0.004763700 9.710909855 7.871077365 -0.065203325 0.000000000 0.127047411 0.000000000 -0.859298190 0.000000000 9.293500301 0.000722937 0.000000000 0.107668928 length of vectors 19.422257509 12.500395216 9.333142088 0.081928704 0.127047411 0.107671355 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.014240 -0.015716 11.06995 5.00535 1.41171 0.042519 -0.014240 0.015716 22.37438 5.33023 4.80029 0.063580 -0.011316 0.004373 15.60996 5.33023 4.23240 -0.063580 -0.011316 -0.004373 5.89905 2.54084 4.29760 -0.063580 0.011316 -0.004373 12.66347 2.54084 4.86549 0.063580 0.011316 0.004373 3.35719 2.62837 0.09567 -0.051603 -0.002286 -0.007672 15.20534 2.62837 9.06743 0.051603 -0.002286 0.007672 24.91625 5.24270 9.00222 0.051603 0.002286 0.007672 13.06809 5.24270 0.03046 -0.051603 0.002286 -0.007672 0.74968 0.00000 1.99946 0.085101 0.000000 -0.005298 17.81284 0.00000 7.16363 -0.085101 0.000000 0.005298 9.82057 0.00000 6.50095 -0.045743 0.000000 0.040075 8.74196 0.00000 2.66214 0.045743 0.000000 -0.040075 3.41505 2.67633 5.93701 -0.033787 0.044199 -0.052173 15.14747 2.67633 3.22608 0.033787 0.044199 0.052173 24.85838 5.19474 3.16088 0.033787 -0.044199 0.052173 13.12596 5.19474 5.87181 -0.033787 -0.044199 -0.052173 19.93031 5.74784 1.42544 -0.001788 0.018884 -0.065241 18.05403 5.74784 7.60725 0.001788 0.018884 0.065241 8.34312 2.12324 7.67245 0.001788 -0.018884 0.065241 10.21941 2.12324 1.49065 -0.001788 -0.018884 -0.065241 19.23346 2.16412 5.95703 0.017424 0.036924 0.032601 18.75088 2.16412 3.07566 -0.017424 0.036924 -0.032601 9.03997 5.70696 3.14086 -0.017424 -0.036924 -0.032601 9.52255 5.70696 6.02223 0.017424 -0.036924 0.032601 3.54388 2.94537 3.08287 -0.086701 -0.004457 -0.043269 15.01864 2.94537 6.08022 0.086701 -0.004457 0.043269 24.72955 4.92571 6.01502 0.086701 0.004457 0.043269 13.25479 4.92571 3.01767 -0.086701 0.004457 -0.043269 11.97544 0.00000 7.95212 0.043713 0.000000 0.033181 6.58709 0.00000 1.21098 -0.043713 0.000000 -0.033181 1.73439 0.00000 1.88910 0.082542 0.000000 0.034850 16.82813 0.00000 7.27400 -0.082542 0.000000 -0.034850 0.66618 0.00000 2.97402 -0.073371 0.000000 0.030964 17.89634 0.00000 6.18907 0.073371 0.000000 -0.030964 10.69075 0.00000 6.98446 0.138717 0.000000 0.035998 7.87178 0.00000 2.17863 -0.138717 0.000000 -0.035998 9.15886 0.00000 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18.02611 1.93541 3.68953 0.005376 0.001903 -0.030238 8.31520 5.93566 3.75474 0.005376 -0.001903 -0.030238 10.24732 5.93566 5.40836 -0.005376 -0.001903 0.030238 19.23912 1.50951 6.68455 0.172805 0.016512 0.026274 18.74522 1.50951 2.34814 -0.172805 0.016512 -0.026274 9.03431 6.36156 2.41334 -0.172805 -0.016512 -0.026274 9.52821 6.36156 6.74975 0.172805 -0.016512 0.026274 3.64105 1.96836 2.96204 0.010107 0.021323 0.017330 14.92148 1.96836 6.20105 -0.010107 0.021323 -0.017330 24.63239 5.90271 6.13585 -0.010107 -0.021323 -0.017330 13.35196 5.90271 2.89684 0.010107 -0.021323 0.017330 22.09629 3.14636 2.52448 0.028699 0.013473 -0.003468 15.88805 3.14636 6.50820 -0.028699 0.013473 0.003468 6.17714 4.72471 6.57341 -0.028699 -0.013473 0.003468 12.38538 4.72471 2.58969 0.028699 -0.013473 -0.003468 12.93332 0.00000 7.68995 -0.049552 0.000000 -0.057546 5.62921 0.00000 1.47314 0.049552 0.000000 0.057546 11.95209 0.00000 8.93671 -0.054470 0.000000 -0.100190 6.61044 0.00000 0.22638 0.054470 0.000000 0.100190 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1713456041 eV energy without entropy= -690.1713456041 energy(sigma->0) = -690.17134560 d Force = 0.1434225E-01[ 0.114E-01, 0.173E-01] d Energy = 0.1470126E-01-0.359E-03 d Force = 0.8381393E+01[ 0.847E+01, 0.829E+01] d Ewald = 0.8124569E+01 0.257E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014701 1 .order -0.014702 -0.017593 -0.011810 (g-gl).g = 0.515E-01 g.g = 0.582E-01 gl.gl = 0.602E-01 g(Force) = 0.549E-01 g(Stress)= 0.330E-02 ortho = 0.102E-02 gamma = 0.85450 trial = 0.29799 opt step = 0.90655 (harmonic = 0.90655) maximal distance =0.04552371 next E = -690.183406 (d E = -0.02676) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4660371E-01 (-0.2877461E+01) number of electron 559.9999994 magnetization augmentation part 35.0920586 magnetization free energy = -0.676771763741E+03 energy without entropy= -0.676771763741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.5432480E-01 (-0.6028046E-01) number of electron 559.9999994 magnetization augmentation part 35.0951843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.676826088544E+03 energy without entropy= -0.676826088544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.1997005E-02 (-0.1157991E-02) number of electron 559.9999994 magnetization augmentation part 35.0893602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 1.0475 1.8701 free energy = -0.676824091539E+03 energy without entropy= -0.676824091539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4219532E-05 (-0.7595556E-03) number of electron 559.9999994 magnetization augmentation part 35.0863915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.3094 0.9692 0.9692 free energy = -0.676824095758E+03 energy without entropy= -0.676824095758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1019996E-03 (-0.1284320E-03) number of electron 559.9999994 magnetization augmentation part 35.0879601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.4851 0.8288 1.0771 1.0771 free energy = -0.676824197758E+03 energy without entropy= -0.676824197758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.7516908E-05 (-0.3465407E-04) number of electron 559.9999994 magnetization augmentation part 35.0880497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 2.5035 1.1040 1.1040 1.0218 1.0218 free energy = -0.676824205275E+03 energy without entropy= -0.676824205275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1227586E-04 (-0.4122946E-05) number of electron 559.9999994 magnetization augmentation part 35.0883532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.6213 1.6897 1.1681 0.9863 0.9863 0.8102 free energy = -0.676824192999E+03 energy without entropy= -0.676824192999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.5077309E-06 (-0.1356788E-05) number of electron 559.9999994 magnetization augmentation part 35.0883532 magnetization free energy = -0.676824192491E+03 energy without entropy= -0.676824192491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9579 2 -34.9579 3 -34.6925 4 -34.6925 5 -34.3884 6 -34.3884 7 -34.3884 8 -34.3884 9 -38.2718 10 -38.8143 11 -38.4193 12 -38.4193 13 -38.4417 14 -38.4417 15 -38.4417 16 -38.4417 17 -94.6879 18 -94.6879 19 -94.6879 20 -94.6879 21 -94.4711 22 -94.4711 23 -94.4711 24 -94.4711 25 -93.5058 26 -93.5058 27 -93.2177 28 -93.2177 29 -92.7509 30 -92.7509 31 -92.7509 32 -92.7509 33 -74.0554 34 -74.0554 35 -74.0554 36 -74.0554 37 -74.2454 38 -74.2454 39 -74.2454 40 -74.2454 41 -74.2439 42 -74.2439 43 -74.2439 44 -74.2439 45 -74.3848 46 -74.3848 47 -74.3848 48 -74.3848 49 -74.2773 50 -74.2773 51 -74.2773 52 -74.2773 53 -74.1364 54 -74.1364 55 -74.1364 56 -74.1364 57 -74.3397 58 -74.3397 59 -74.3397 60 -74.3397 61 -73.8568 62 -73.8568 63 -73.8568 64 -73.8568 65 -74.9659 66 -74.9659 67 -74.2353 68 -74.2353 69 -74.6294 70 -74.6293 71 -74.6294 72 -74.6293 73 -74.5138 74 -74.5138 75 -74.5138 76 -74.5138 77 -74.8555 78 -74.8555 79 -74.8555 80 -74.8555 81 -74.5899 82 -74.5899 83 -74.5899 84 -74.5899 85 -74.4632 86 -74.4632 87 -38.2797 88 -38.2797 89 -38.7777 90 -38.7777 91 -37.4248 92 -37.4248 93 -38.3246 94 -38.3246 95 -37.7312 96 -37.7312 97 -37.7312 98 -37.7312 99 -38.2038 100 -38.2038 101 -38.2038 102 -38.2038 103 -38.0415 104 -38.0415 105 -38.0415 106 -38.0415 107 -38.0318 108 -38.0317 109 -38.0318 110 -38.0317 111 -38.4978 112 -38.4978 113 -38.4978 114 -38.4978 115 -38.4428 116 -38.4427 117 -38.4428 118 -38.4427 119 -38.1253 120 -38.1253 121 -38.1253 122 -38.1253 123 -37.8160 124 -37.8160 125 -37.8160 126 -37.8160 127 -38.0093 128 -38.0093 129 -38.0168 130 -38.0168 E-fermi : 0.2375 XC(G=0): -8.9083 alpha+bet : -8.2961 Fermi energy: 0.2375107026 k-point 1 : 0.0000 0.0000 0.0000 band 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-0.000000 0.045175 11.95898 0.00000 8.93826 -0.039956 -0.000000 -0.052995 6.61393 0.00000 0.21870 0.039956 -0.000000 0.052995 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1834132342 eV energy without entropy= -690.1834132341 energy(sigma->0) = -690.18341323 d Force = 0.1112013E-01[-0.110E-02, 0.233E-01] d Energy = 0.1206763E-01-0.948E-03 d Force = 0.1767645E+02[ 0.181E+02, 0.173E+02] d Ewald = 0.1714070E+02 0.536E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3533180E-02 (-0.3345745E+00) number of electron 559.9999995 magnetization augmentation part 35.0856670 magnetization free energy = -0.676827726179E+03 energy without entropy= -0.676827726179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.6017783E-02 (-0.6785130E-02) number of electron 559.9999994 magnetization augmentation part 35.0847026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.676833743962E+03 energy without entropy= -0.676833743962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.2124376E-03 (-0.1374681E-03) number of electron 559.9999994 magnetization augmentation part 35.0833202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 1.0571 1.7945 free energy = -0.676833531524E+03 energy without entropy= -0.676833531524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1935122E-04 (-0.8037891E-04) number of electron 559.9999994 magnetization augmentation part 35.0828526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 2.2598 0.9878 0.9878 free energy = -0.676833550875E+03 energy without entropy= -0.676833550875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1159148E-04 (-0.1262050E-04) number of electron 559.9999994 magnetization augmentation part 35.0833531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.4449 0.8277 1.1063 1.1063 free energy = -0.676833562467E+03 energy without entropy= -0.676833562467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) :-0.1216518E-05 (-0.3808911E-05) number of electron 559.9999994 magnetization augmentation part 35.0833531 magnetization free energy = -0.676833563683E+03 energy without entropy= -0.676833563683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9596 2 -34.9596 3 -34.6904 4 -34.6904 5 -34.3914 6 -34.3914 7 -34.3914 8 -34.3914 9 -38.2790 10 -38.7989 11 -38.4252 12 -38.4252 13 -38.4494 14 -38.4494 15 -38.4494 16 -38.4494 17 -94.6911 18 -94.6911 19 -94.6911 20 -94.6911 21 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1215.78623 1215.78623 1215.78623 Ewald -5916.95964 -8497.84076 -7483.90621 -0.00000 0.00000 419.36226 Hartree 5429.67254 3739.18684 4219.96373 -0.00006 0.00000 312.25496 E(xc) -2512.87727 -2517.40214 -2513.97390 0.00025 0.00001 1.25971 Local -7880.87348 -3793.40748 -5100.63276 0.00200 0.00004 -724.98008 n-local -694.63514 -702.18396 -695.79527 0.00566 -0.00041 -1.58489 augment 157.53371 168.87370 155.91661 -0.00161 0.00016 0.98153 Kinetic 10216.41734 10402.26075 10214.93783 0.00362 -0.00036 -6.59790 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.23288 -14.88921 -13.76740 -0.00000 0.00000 0.42706 ------------------------------------------------------------------------------------- Total 0.83141 0.38397 -1.47113 0.00000 0.00000 1.12266 in kB 0.93790 0.43315 -1.65956 0.00000 0.00000 1.26646 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are 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24.65591 5.89672 6.14055 -0.006455 -0.031671 -0.023526 13.36153 5.89672 2.88196 0.006455 -0.031671 0.023526 22.11294 3.15275 2.51750 0.019901 0.017127 -0.016872 15.90451 3.15275 6.50501 -0.019901 0.017127 0.016872 6.18483 4.71833 6.57141 -0.019901 -0.017127 0.016872 12.39327 4.71833 2.58390 0.019901 -0.017127 -0.016872 12.93170 0.00000 7.68304 0.021398 0.000000 -0.041514 5.64640 0.00000 1.47227 -0.021398 0.000000 0.041514 11.96232 0.00000 8.93870 -0.035773 0.000000 -0.030577 6.61578 0.00000 0.21661 0.035773 0.000000 0.030577 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1940574366 eV energy without entropy= -690.1940574366 energy(sigma->0) = -690.19405744 d Force = 0.1005294E-01[ 0.921E-02, 0.109E-01] d Energy = 0.1064420E-01-0.591E-03 d Force = 0.6283128E+01[ 0.634E+01, 0.622E+01] d Ewald = 0.5835412E+01 0.448E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010644 1 .order -0.010631 -0.011538 -0.009724 (g-gl).g = 0.113E+00 g.g = 0.106E+00 gl.gl = 0.582E-01 g(Force) = 0.103E+00 g(Stress)= 0.248E-02 ortho =-0.734E-04 gamma = 1.93972 trial = 0.10918 opt step = 0.43672 (harmonic = 0.69446) maximal distance =0.04632969 next E = -690.220107 (d E = -0.03669) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3658560E-01 (-0.3014152E+01) number of electron 559.9999982 magnetization augmentation part 35.0744713 magnetization free energy = -0.676796976869E+03 energy without entropy= -0.676796976869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.5486205E-01 (-0.6172434E-01) number of electron 559.9999982 magnetization augmentation part 35.0728721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 0.9635 free energy = -0.676851838918E+03 energy without entropy= -0.676851838918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.1872042E-02 (-0.1248399E-02) number of electron 559.9999982 magnetization augmentation part 35.0667699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 1.0579 1.7824 free energy = -0.676849966876E+03 energy without entropy= -0.676849966876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1638933E-03 (-0.7127519E-03) number of electron 559.9999982 magnetization augmentation part 35.0643637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.2741 0.9875 0.9875 free energy = -0.676850130770E+03 energy without entropy= -0.676850130770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1216586E-03 (-0.1154236E-03) number of electron 559.9999982 magnetization augmentation part 35.0659935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.4545 1.1012 1.1012 0.8311 free energy = -0.676850252428E+03 energy without entropy= -0.676850252428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1378899E-04 (-0.3284230E-04) number of electron 559.9999982 magnetization augmentation part 35.0664129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 2.4949 1.1627 1.1627 0.9414 0.9414 free energy = -0.676850266217E+03 energy without entropy= -0.676850266217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1355925E-04 (-0.3405172E-05) number of electron 559.9999982 magnetization augmentation part 35.0666584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.6107 1.6631 1.2403 0.8370 0.9853 0.9853 free energy = -0.676850252658E+03 energy without entropy= -0.676850252658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3215740E-05 (-0.1497482E-05) number of electron 559.9999982 magnetization augmentation part 35.0666584 magnetization free energy = -0.676850249442E+03 energy without entropy= -0.676850249442E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9663 2 -34.9663 3 -34.6834 4 -34.6834 5 -34.4011 6 -34.4011 7 -34.4011 8 -34.4011 9 -38.3024 10 -38.7499 11 -38.4438 12 -38.4438 13 -38.4718 14 -38.4718 15 -38.4718 16 -38.4718 17 -94.7012 18 -94.7012 19 -94.7012 20 -94.7012 21 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24.67805 5.89205 6.14590 -0.000371 -0.017118 -0.021185 13.37117 5.89205 2.87186 0.000371 -0.017118 0.021185 22.12948 3.15809 2.51406 -0.012128 0.023544 -0.034390 15.91974 3.15809 6.50371 0.012128 0.023544 0.034390 6.19196 4.71353 6.57000 0.012128 -0.023544 0.034390 12.40170 4.71353 2.58035 -0.012128 -0.023544 -0.034390 12.93308 0.00000 7.67778 0.066634 0.000000 -0.030705 5.66058 0.00000 1.47257 -0.066634 0.000000 0.030705 11.97235 0.00000 8.94002 -0.022840 0.000000 0.035358 6.62130 0.00000 0.21033 0.022840 0.000000 -0.035358 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2144781028 eV energy without entropy= -690.2144781028 energy(sigma->0) = -690.21447810 d Force = 0.1892427E-01[ 0.102E-01, 0.276E-01] d Energy = 0.2042067E-01-0.150E-02 d Force = 0.1954895E+02[ 0.201E+02, 0.190E+02] d Ewald = 0.1819027E+02 0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2551299E+00 (-0.1207508E+02) number of electron 559.9999979 magnetization augmentation part 35.0411319 magnetization free energy = -0.676595122717E+03 energy without entropy= -0.676595122717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.2255436E+00 (-0.2537148E+00) number of electron 559.9999979 magnetization augmentation part 35.0418613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.676820666321E+03 energy without entropy= -0.676820666321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.7833361E-02 (-0.5165345E-02) number of electron 559.9999979 magnetization augmentation part 35.0244258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 1.0644 1.7284 free energy = -0.676812832960E+03 energy without entropy= -0.676812832960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.3370258E-03 (-0.2860508E-02) number of electron 559.9999979 magnetization augmentation part 35.0164004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.2737 0.9864 0.9864 free energy = -0.676813169986E+03 energy without entropy= -0.676813169986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5722589E-03 (-0.4790973E-03) number of electron 559.9999979 magnetization augmentation part 35.0201114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.4608 1.0909 1.0909 0.8394 free energy = -0.676813742245E+03 energy without entropy= -0.676813742245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.6171326E-04 (-0.1243024E-03) number of electron 559.9999979 magnetization augmentation part 35.0209121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.5050 1.1754 1.1754 0.9508 0.9508 free energy = -0.676813803958E+03 energy without entropy= -0.676813803958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.5182637E-04 (-0.1352977E-04) number of electron 559.9999979 magnetization augmentation part 35.0215628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.6151 1.6373 1.2565 0.8444 0.9851 0.9851 free energy = -0.676813752132E+03 energy without entropy= -0.676813752132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.8547038E-05 (-0.5919918E-05) number of electron 559.9999979 magnetization augmentation part 35.0215628 magnetization free energy = -0.676813743585E+03 energy without entropy= -0.676813743585E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9803 2 -34.9803 3 -34.6722 4 -34.6722 5 -34.4209 6 -34.4208 7 -34.4209 8 -34.4208 9 -38.3491 10 -38.6560 11 -38.4819 12 -38.4819 13 -38.5127 14 -38.5127 15 -38.5127 16 -38.5127 17 -94.7207 18 -94.7207 19 -94.7207 20 -94.7207 21 -94.4852 22 -94.4852 23 -94.4852 24 -94.4852 25 -93.4734 26 -93.4734 27 -93.1331 28 -93.1331 29 -92.7295 30 -92.7295 31 -92.7295 32 -92.7295 33 -74.1356 34 -74.1356 35 -74.1356 36 -74.1356 37 -74.2276 38 -74.2277 39 -74.2276 40 -74.2277 41 -74.2867 42 -74.2867 43 -74.2867 44 -74.2867 45 -74.4089 46 -74.4088 47 -74.4089 48 -74.4088 49 -74.2372 50 -74.2372 51 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-.107E-04 ----------------------------------------------------------------------------------------------- 0.195E-10 -.809E-10 0.478E-10 0.609E-12 0.339E-12 0.540E-12 0.115E-13 0.178E-14 -.284E-13 -.735E-11 -.356E-12 -.437E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37282 0.00000 3.97001 -0.070606 0.000000 -0.050219 5.25196 0.00000 5.17043 0.070606 0.000000 0.050219 2.81541 0.00000 8.30932 0.102635 0.000000 0.009786 15.80937 0.00000 0.83112 -0.102635 0.000000 -0.009786 22.61644 4.88128 7.69148 -0.097508 0.037472 0.023320 15.49632 4.88128 1.31680 0.097508 0.037472 -0.023320 5.75233 2.99141 1.38288 0.097508 -0.037472 -0.023320 12.87244 2.99141 7.75756 -0.097508 -0.037472 0.023320 9.31239 0.00000 4.57022 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.44039 3.93634 4.60326 -0.000000 0.000000 0.000000 14.18438 3.93634 4.53718 -0.000000 0.000000 0.000000 19.30743 3.99074 2.21064 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2.57325 -0.074438 -0.036347 -0.065796 12.93581 0.00000 7.66727 0.148174 0.000000 -0.008547 5.68897 0.00000 1.47317 -0.148174 0.000000 0.008547 11.99241 0.00000 8.94264 0.004658 0.000000 0.166011 6.63236 0.00000 0.19780 -0.004658 0.000000 -0.166011 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1840450803 eV energy without entropy= -690.1840450803 energy(sigma->0) = -690.18404508 d Force =-0.3528338E-01[-0.910E-01, 0.205E-01] d Energy =-0.3043302E-01-0.485E-02 d Force = 0.4212618E+02[ 0.441E+02, 0.401E+02] d Ewald = 0.3936319E+02 0.276E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1027588E+00 (-0.7944918E+01) number of electron 559.9999977 magnetization augmentation part 35.0604979 magnetization free energy = -0.676710993363E+03 energy without entropy= -0.676710993363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1445304E+00 (-0.1629334E+00) number of electron 559.9999977 magnetization augmentation part 35.0699264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 0.9896 free energy = -0.676855523743E+03 energy without entropy= -0.676855523743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.4886834E-02 (-0.3324183E-02) number of electron 559.9999977 magnetization augmentation part 35.0639483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 1.0729 1.7219 free energy = -0.676850636909E+03 energy without entropy= -0.676850636909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.3838537E-03 (-0.1693712E-02) number of electron 559.9999977 magnetization augmentation part 35.0629708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 2.2274 1.0031 1.0031 free energy = -0.676851020763E+03 energy without entropy= -0.676851020763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3755231E-03 (-0.2691963E-03) number of electron 559.9999977 magnetization augmentation part 35.0604425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.4212 1.1191 1.1191 0.8308 free energy = -0.676851396286E+03 energy without entropy= -0.676851396286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.6441098E-04 (-0.7364458E-04) number of electron 559.9999977 magnetization augmentation part 35.0595586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.4944 1.2047 1.2047 0.9494 0.9494 free energy = -0.676851460697E+03 energy without entropy= -0.676851460697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2266702E-04 (-0.8343474E-05) number of electron 559.9999977 magnetization augmentation part 35.0594783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 2.6215 1.7618 1.2115 0.8550 0.9902 0.9902 free energy = -0.676851438030E+03 energy without entropy= -0.676851438030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.9421274E-06 (-0.3503833E-05) number of electron 559.9999977 magnetization augmentation part 35.0594783 magnetization free energy = -0.676851437088E+03 energy without entropy= -0.676851437088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9688 2 -34.9688 3 -34.6790 4 -34.6790 5 -34.4054 6 -34.4054 7 -34.4054 8 -34.4054 9 -38.3147 10 -38.7284 11 -38.4510 12 -38.4510 13 -38.4812 14 -38.4812 15 -38.4812 16 -38.4812 17 -94.7068 18 -94.7068 19 -94.7068 20 -94.7068 21 -94.4770 22 -94.4770 23 -94.4770 24 -94.4770 25 -93.4863 26 -93.4863 27 -93.1714 28 -93.1714 29 -92.7394 30 -92.7394 31 -92.7394 32 -92.7394 33 -74.0962 34 -74.0962 35 -74.0962 36 -74.0962 37 -74.2382 38 -74.2382 39 -74.2382 40 -74.2382 41 -74.2681 42 -74.2681 43 -74.2681 44 -74.2681 45 -74.3993 46 -74.3993 47 -74.3993 48 -74.3993 49 -74.2532 50 -74.2532 51 -74.2532 52 -74.2532 53 -74.1441 54 -74.1440 55 -74.1441 56 -74.1440 57 -74.3739 58 -74.3739 59 -74.3739 60 -74.3739 61 -73.8530 62 -73.8530 63 -73.8530 64 -73.8530 65 -74.8445 66 -74.8445 67 -74.2203 68 -74.2203 69 -74.6302 70 -74.6302 71 -74.6302 72 -74.6302 73 -74.5605 74 -74.5605 75 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0.030910 0.016137 20.58942 4.10745 3.77850 -0.021651 0.022963 0.067852 17.47183 4.10745 5.23747 0.021651 0.022963 -0.067852 7.74098 3.76437 5.30372 0.021651 -0.022963 -0.067852 10.85857 3.76437 3.84476 -0.021651 -0.022963 0.067852 20.33249 5.07446 5.98218 -0.006824 -0.021911 -0.000942 17.72876 5.07446 3.03379 0.006824 -0.021911 0.000942 7.99791 2.79736 3.10005 0.006824 0.021911 0.000942 10.60164 2.79736 6.04843 -0.006824 0.021911 -0.000942 20.50121 6.51216 4.01618 0.017743 0.086200 -0.010189 17.56003 6.51216 4.99979 -0.017743 0.086200 0.010189 7.82918 1.35966 5.06604 -0.017743 -0.086200 0.010189 10.77036 1.35966 4.08243 0.017743 -0.086200 -0.010189 19.95535 1.42083 8.63584 0.091764 0.035783 0.012528 18.10589 1.42083 0.38013 -0.091764 0.035783 -0.012528 8.37504 6.45099 0.44638 -0.091764 -0.035783 -0.012528 10.22450 6.45099 8.70209 0.091764 -0.035783 0.012528 20.82541 2.86991 1.33097 0.041926 -0.013358 -0.101835 17.23583 2.86991 7.68500 -0.041926 -0.013358 0.101835 7.50498 5.00191 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5.28372 -0.009344 0.007949 0.063992 18.10488 1.98360 3.73225 0.009344 0.007949 -0.063992 8.37403 5.88822 3.79850 0.009344 -0.007949 -0.063992 10.22552 5.88822 5.34998 -0.009344 -0.007949 0.063992 19.36809 1.54540 6.68722 0.164362 0.135980 -0.091389 18.69316 1.54540 2.32875 -0.164362 0.135980 0.091389 8.96231 6.32642 2.39501 -0.164362 -0.135980 0.091389 9.63724 6.32642 6.75347 0.164362 -0.135980 -0.091389 3.64397 1.98154 2.93431 -0.002142 0.011066 0.020423 14.95558 1.98154 6.21417 0.002142 0.011066 -0.020423 24.68643 5.89028 6.14792 0.002142 -0.011066 -0.020423 13.37482 5.89028 2.86806 -0.002142 -0.011066 0.020423 22.13573 3.16011 2.51276 -0.023940 0.025493 -0.040738 15.92551 3.16011 6.50321 0.023940 0.025493 0.040738 6.19466 4.71171 6.56947 0.023940 -0.025493 0.040738 12.40488 4.71171 2.57901 -0.023940 -0.025493 -0.040738 12.93357 0.00000 7.67580 0.084519 -0.000000 -0.027378 5.66597 0.00000 1.47268 -0.084519 -0.000000 0.027378 11.97615 0.00000 8.94050 -0.017573 -0.000000 0.060284 6.62340 0.00000 0.20797 0.017573 -0.000000 -0.060284 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2170204852 eV energy without entropy= -690.2170204852 energy(sigma->0) = -690.21702049 d Force = 0.3561425E-01[-0.261E-02, 0.738E-01] d Energy = 0.3297540E-01 0.264E-02 d Force =-0.3449974E+02[-0.332E+02,-0.358E+02] d Ewald =-0.3222869E+02-0.227E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4031631E-02 (-0.2576861E+00) number of electron 559.9999973 magnetization augmentation part 35.0509625 magnetization free energy = -0.676855469661E+03 energy without entropy= -0.676855469661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3805068E-02 (-0.5147718E-02) number of electron 559.9999973 magnetization augmentation part 35.0625051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 1.0367 free energy = -0.676859274728E+03 energy without entropy= -0.676859274728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.2346899E-03 (-0.1554557E-03) number of electron 559.9999973 magnetization augmentation part 35.0668022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 1.0218 2.0010 free energy = -0.676859040039E+03 energy without entropy= -0.676859040039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.1565566E-04 (-0.6851424E-04) number of electron 559.9999973 magnetization augmentation part 35.0655692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 2.4172 0.9799 0.9799 free energy = -0.676859055694E+03 energy without entropy= -0.676859055694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) :-0.9177355E-05 (-0.1112968E-04) number of electron 559.9999973 magnetization augmentation part 35.0644405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.4696 1.1222 1.1222 0.8621 free energy = -0.676859064872E+03 energy without entropy= -0.676859064872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6400 total energy-change (2. order) :-0.2724752E-05 (-0.3756063E-05) number of electron 559.9999973 magnetization augmentation part 35.0644405 magnetization free energy = -0.676859067596E+03 energy without entropy= -0.676859067596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9635 2 -34.9635 3 -34.6757 4 -34.6757 5 -34.4015 6 -34.4015 7 -34.4015 8 -34.4015 9 -38.3047 10 -38.7190 11 -38.4463 12 -38.4463 13 -38.4858 14 -38.4858 15 -38.4858 16 -38.4858 17 -94.7018 18 -94.7018 19 -94.7018 20 -94.7018 21 -94.4727 22 -94.4727 23 -94.4727 24 -94.4727 25 -93.4822 26 -93.4822 27 -93.1697 28 -93.1697 29 -92.7355 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6.00493 5.54345 -0.047504 -0.063792 -0.055485 20.72396 5.61803 0.76994 -0.014387 -0.010530 0.039841 17.34203 5.61803 8.24518 0.014387 -0.010530 -0.039841 7.61016 2.25325 8.31060 0.014387 0.010530 -0.039841 10.99209 2.25325 0.83536 -0.014387 0.010530 0.039841 20.39550 6.17177 2.18784 -0.011751 0.018772 -0.059145 17.67049 6.17177 6.82727 0.011751 0.018772 0.059145 7.93862 1.69951 6.89270 0.011751 -0.018772 0.059145 10.66363 1.69951 2.25327 -0.011751 -0.018772 -0.059145 19.95423 1.98893 5.27788 -0.014639 0.012522 0.071368 18.11177 1.98893 3.73724 0.014639 0.012522 -0.071368 8.37990 5.88235 3.80266 0.014639 -0.012522 -0.071368 10.22236 5.88235 5.34330 -0.014639 -0.012522 0.071368 19.38280 1.55079 6.68650 0.172209 0.077037 -0.019720 18.68320 1.55079 2.32862 -0.172209 0.077037 0.019720 8.95133 6.32050 2.39405 -0.172209 -0.077037 0.019720 9.65093 6.32050 6.75192 0.172209 -0.077037 -0.019720 3.64411 1.98305 2.93090 -0.000975 -0.002285 0.019419 14.95815 1.98305 6.21506 0.000975 -0.002285 -0.019419 24.69002 5.88823 6.14964 0.000975 0.002285 -0.019419 13.37598 5.88823 2.86548 -0.000975 0.002285 0.019419 22.13745 3.16170 2.51240 -0.000387 0.020754 -0.030705 15.92854 3.16170 6.50271 0.000387 0.020754 0.030705 6.19667 4.70959 6.56814 0.000387 -0.020754 0.030705 12.40559 4.70959 2.57783 -0.000387 -0.020754 -0.030705 12.93351 0.00000 7.67288 0.048507 0.000000 -0.021263 5.66874 0.00000 1.47309 -0.048507 -0.000000 0.021263 11.97797 0.00000 8.94000 -0.021886 0.000000 -0.014078 6.62428 0.00000 0.20596 0.021886 0.000000 0.014078 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2317994543 eV energy without entropy= -690.2317994543 energy(sigma->0) = -690.23179945 d Force = 0.1333115E-01[ 0.108E-01, 0.158E-01] d Energy = 0.1477897E-01-0.145E-02 d Force = 0.8886729E+00[ 0.934E+00, 0.843E+00] d Ewald = 0.4196699E+01-0.331E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014779 1 .order -0.014782 -0.017489 -0.012075 (g-gl).g = 0.527E-01 g.g = 0.847E-01 gl.gl = 0.106E+00 g(Force) = 0.768E-01 g(Stress)= 0.791E-02 ortho = 0.592E-02 gamma = 0.49783 trial = 0.19949 opt step = 0.64443 (harmonic = 0.64443) maximal distance =0.03914379 next E = -690.245269 (d E = -0.02825) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1998318E-01 (-0.1282353E+01) number of electron 559.9999969 magnetization augmentation part 35.0447062 magnetization free energy = -0.676839081689E+03 energy without entropy= -0.676839081689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1903186E-01 (-0.2575591E-01) number of electron 559.9999969 magnetization augmentation part 35.0707750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 1.0490 free energy = -0.676858113553E+03 energy without entropy= -0.676858113553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.1145748E-02 (-0.7642360E-03) number of electron 559.9999969 magnetization augmentation part 35.0796947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 1.0176 2.0163 free energy = -0.676856967805E+03 energy without entropy= -0.676856967805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.8923616E-04 (-0.3423811E-03) number of electron 559.9999969 magnetization augmentation part 35.0766354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 2.4058 0.9794 0.9794 free energy = -0.676857057041E+03 energy without entropy= -0.676857057041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.3580371E-04 (-0.5497302E-04) number of electron 559.9999969 magnetization augmentation part 35.0742578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 2.4561 0.8594 1.1246 1.1246 free energy = -0.676857092845E+03 energy without entropy= -0.676857092845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.7363618E-05 (-0.1812023E-04) number of electron 559.9999969 magnetization augmentation part 35.0742881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.4588 1.2536 1.2536 0.9586 0.9586 free energy = -0.676857100208E+03 energy without entropy= -0.676857100208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2511377E-05 (-0.2289643E-05) number of electron 559.9999969 magnetization augmentation part 35.0742881 magnetization free energy = -0.676857097697E+03 energy without entropy= -0.676857097697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9500 2 -34.9500 3 -34.6656 4 -34.6656 5 -34.3928 6 -34.3928 7 -34.3928 8 -34.3928 9 -38.2851 10 -38.6954 11 -38.4360 12 -38.4360 13 -38.4983 14 -38.4983 15 -38.4983 16 -38.4983 17 -94.6918 18 -94.6918 19 -94.6918 20 -94.6918 21 -94.4638 22 -94.4638 23 -94.4638 24 -94.4638 25 -93.4709 26 -93.4709 27 -93.1630 28 -93.1630 29 -92.7273 30 -92.7273 31 -92.7273 32 -92.7273 33 -74.1057 34 -74.1057 35 -74.1057 36 -74.1057 37 -74.2604 38 -74.2604 39 -74.2604 40 -74.2604 41 -74.2369 42 -74.2369 43 -74.2369 44 -74.2369 45 -74.3584 46 -74.3584 47 -74.3584 48 -74.3584 49 -74.2377 50 -74.2377 51 -74.2377 52 -74.2377 53 -74.1692 54 -74.1692 55 -74.1692 56 -74.1692 57 -74.3674 58 -74.3674 59 -74.3674 60 -74.3674 61 -73.8221 62 -73.8221 63 -73.8221 64 -73.8221 65 -74.8013 66 -74.8013 67 -74.1671 68 -74.1671 69 -74.6117 70 -74.6117 71 -74.6117 72 -74.6117 73 -74.5784 74 -74.5784 75 -74.5784 76 -74.5784 77 -74.8935 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2455555110 eV energy without entropy= -690.2455555110 energy(sigma->0) = -690.24555551 d Force = 0.1221971E-01[ 0.245E-03, 0.242E-01] d Energy = 0.1375606E-01-0.154E-02 d Force = 0.2310749E+01[ 0.254E+01, 0.208E+01] d Ewald = 0.9681845E+01-0.737E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1021462E-02 (-0.3918994E+00) number of electron 559.9999972 magnetization augmentation part 35.0583785 magnetization free energy = -0.676858121670E+03 energy without entropy= -0.676858121670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5925007E-02 (-0.8283966E-02) number of electron 559.9999972 magnetization augmentation part 35.0777314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 1.0827 free energy = -0.676864046677E+03 energy without entropy= -0.676864046677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3917796E-03 (-0.2114259E-03) number of electron 559.9999972 magnetization augmentation part 35.0820135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 1.0398 1.7780 free energy = -0.676863654898E+03 energy without entropy= -0.676863654898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1856952E-04 (-0.9759545E-04) number of electron 559.9999972 magnetization augmentation part 35.0794546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.1710 1.0291 1.0291 free energy = -0.676863673467E+03 energy without entropy= -0.676863673467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7968 total energy-change (2. order) :-0.1959989E-04 (-0.1460621E-04) number of electron 559.9999972 magnetization augmentation part 35.0781841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 2.3934 1.1426 1.1426 0.8541 free energy = -0.676863693067E+03 energy without entropy= -0.676863693067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6432 total energy-change (2. order) :-0.8615461E-05 (-0.3148083E-05) number of electron 559.9999972 magnetization augmentation part 35.0781841 magnetization free energy = -0.676863701683E+03 energy without entropy= -0.676863701683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9410 2 -34.9410 3 -34.6656 4 -34.6656 5 -34.3906 6 -34.3905 7 -34.3906 8 -34.3905 9 -38.2892 10 -38.6940 11 -38.4284 12 -38.4284 13 -38.4915 14 -38.4915 15 -38.4915 16 -38.4915 17 -94.6857 18 -94.6857 19 -94.6857 20 -94.6857 21 -94.4639 22 -94.4639 23 -94.4639 24 -94.4639 25 -93.4694 26 -93.4694 27 -93.1462 28 -93.1462 29 -92.7230 30 -92.7230 31 -92.7230 32 -92.7230 33 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0.016063 0.021788 22.14286 3.16705 2.51272 0.048460 0.011471 -0.008729 15.93799 3.16705 6.50205 -0.048460 0.011471 0.008729 6.20316 4.70211 6.56392 -0.048460 -0.011471 0.008729 12.40804 4.70211 2.57459 0.048460 -0.011471 -0.008729 12.93293 0.00000 7.66358 -0.053173 0.000000 -0.005630 5.67827 0.00000 1.47492 0.053173 0.000000 0.005630 11.98392 0.00000 8.93716 -0.038210 0.000000 -0.175077 6.62728 0.00000 0.20134 0.038210 0.000000 0.175077 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2628532317 eV energy without entropy= -690.2628532317 energy(sigma->0) = -690.26285323 d Force = 0.1676244E-01[ 0.145E-01, 0.190E-01] d Energy = 0.1729772E-01-0.535E-03 d Force = 0.5079226E+01[ 0.513E+01, 0.503E+01] d Ewald = 0.9919736E+01-0.484E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017298 1 .order -0.017282 -0.019656 -0.014908 (g-gl).g = 0.992E-01 g.g = 0.959E-01 gl.gl = 0.847E-01 g(Force) = 0.947E-01 g(Stress)= 0.116E-02 ortho = 0.231E-02 gamma = 1.17048 trial = 0.19943 opt step = 0.79771 (harmonic = 0.82571) maximal distance =0.06408659 next E = -690.286247 (d E = -0.04069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.5941742E-01 (-0.3530699E+01) number of electron 559.9999964 magnetization augmentation part 35.0303779 magnetization free energy = -0.676804275647E+03 energy without entropy= -0.676804275647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5364358E-01 (-0.7612259E-01) number of electron 559.9999964 magnetization augmentation part 35.0890204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 1.0834 free energy = -0.676857919226E+03 energy without entropy= -0.676857919226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3509256E-02 (-0.1887372E-02) number of electron 559.9999964 magnetization augmentation part 35.0992595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 1.0376 1.7803 free energy = -0.676854409970E+03 energy without entropy= -0.676854409970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1143220E-03 (-0.9078880E-03) number of electron 559.9999964 magnetization augmentation part 35.0908679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 2.1416 1.0238 1.0238 free energy = -0.676854524292E+03 energy without entropy= -0.676854524292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8032 total energy-change (2. order) :-0.1284112E-03 (-0.1335998E-03) number of electron 559.9999964 magnetization augmentation part 35.0872423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.3743 1.1409 1.1409 0.8623 free energy = -0.676854652703E+03 energy without entropy= -0.676854652703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.5807026E-04 (-0.2975516E-04) number of electron 559.9999964 magnetization augmentation part 35.0873167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 2.4007 1.2941 1.2941 0.9518 0.9518 free energy = -0.676854710773E+03 energy without entropy= -0.676854710773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) : 0.1605455E-05 (-0.4561680E-05) number of electron 559.9999964 magnetization augmentation part 35.0873167 magnetization free energy = -0.676854709168E+03 energy without entropy= -0.676854709168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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0.171615 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2849071077 eV energy without entropy= -690.2849071077 energy(sigma->0) = -690.28490711 d Force = 0.2141051E-01[-0.732E-03, 0.436E-01] d Energy = 0.2205388E-01-0.643E-03 d Force = 0.1584510E+02[ 0.163E+02, 0.154E+02] d Ewald = 0.3039404E+02-0.145E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3221454E-02 (-0.3024879E+00) number of electron 559.9999963 magnetization augmentation part 35.0692377 magnetization free energy = -0.676857932228E+03 energy without entropy= -0.676857932228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4509293E-02 (-0.6217016E-02) number of electron 559.9999963 magnetization augmentation part 35.0827266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.676862441521E+03 energy without entropy= -0.676862441521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.3264446E-03 (-0.1464385E-03) number of electron 559.9999963 magnetization augmentation part 35.0842878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 1.0455 1.7885 free energy = -0.676862115076E+03 energy without entropy= -0.676862115076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2149369E-05 (-0.8776031E-04) number of electron 559.9999963 magnetization augmentation part 35.0819456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.2830 0.9823 0.9823 free energy = -0.676862117226E+03 energy without entropy= -0.676862117226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) :-0.1459835E-04 (-0.1479784E-04) number of electron 559.9999963 magnetization augmentation part 35.0816443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.4426 1.0932 1.0932 0.8543 free energy = -0.676862131824E+03 energy without entropy= -0.676862131824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6464 total energy-change (2. order) :-0.3741319E-05 (-0.3395934E-05) number of electron 559.9999963 magnetization augmentation part 35.0816443 magnetization free energy = -0.676862135565E+03 energy without entropy= -0.676862135565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9037 2 -34.9037 3 -34.6615 4 -34.6615 5 -34.3833 6 -34.3833 7 -34.3833 8 -34.3833 9 -38.3030 10 -38.6735 11 -38.4027 12 -38.4027 13 -38.4671 14 -38.4671 15 -38.4671 16 -38.4671 17 -94.6622 18 -94.6622 19 -94.6622 20 -94.6622 21 -94.4699 22 -94.4699 23 -94.4699 24 -94.4699 25 -93.4618 26 -93.4618 27 -93.0800 28 -93.0800 29 -92.7088 30 -92.7088 31 -92.7088 32 -92.7088 33 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0.085926 -0.039578 -0.083489 17.39555 5.60093 8.29100 -0.085926 -0.039578 0.083489 7.65669 2.26473 8.34639 -0.085926 0.039578 0.083489 10.96826 2.26473 0.78471 0.085926 0.039578 -0.083489 20.45758 6.17294 2.15306 -0.064316 -0.021218 -0.102605 17.64509 6.17294 6.86726 0.064316 -0.021218 0.102605 7.90623 1.69271 6.92265 0.064316 0.021218 0.102605 10.71872 1.69271 2.20845 -0.064316 0.021218 -0.102605 19.93627 2.03197 5.24136 0.177641 0.002200 -0.115810 18.16640 2.03197 3.77897 -0.177641 0.002200 0.115810 8.42754 5.83369 3.83436 -0.177641 -0.002200 0.115810 10.19741 5.83369 5.29674 0.177641 -0.002200 -0.115810 19.50957 1.59229 6.69182 0.085837 0.104339 -0.067597 18.59310 1.59229 2.32851 -0.085837 0.104339 0.067597 8.85424 6.27336 2.38390 -0.085837 -0.104339 0.067597 9.77071 6.27336 6.74720 0.085837 -0.104339 -0.067597 3.64588 1.99333 2.90566 -0.006428 0.034244 0.036775 14.97907 1.99333 6.22544 0.006428 0.034244 -0.036775 24.71793 5.87233 6.17005 0.006428 -0.034244 -0.036775 13.38474 5.87233 2.85028 -0.006428 -0.034244 0.036775 22.15220 3.17428 2.51661 0.040899 0.016914 -0.005419 15.95047 3.17428 6.50372 -0.040899 0.016914 0.005419 6.21161 4.69138 6.55910 -0.040899 -0.016914 0.005419 12.41334 4.69138 2.57200 0.040899 -0.016914 -0.005419 12.93227 0.00000 7.65264 -0.100865 -0.000000 -0.004759 5.69268 0.00000 1.47846 0.100865 -0.000000 0.004759 11.99250 0.00000 8.92960 -0.056356 -0.000000 -0.128630 6.63245 0.00000 0.20151 0.056356 -0.000000 0.128630 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2992716820 eV energy without entropy= -690.2992716820 energy(sigma->0) = -690.29927168 d Force = 0.1415699E-01[ 0.126E-01, 0.157E-01] d Energy = 0.1436457E-01-0.208E-03 d Force = 0.8610123E+01[ 0.866E+01, 0.856E+01] d Ewald = 0.1184206E+02-0.323E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014365 1 .order -0.014435 -0.016100 -0.012771 (g-gl).g = 0.167E+00 g.g = 0.161E+00 gl.gl = 0.959E-01 g(Force) = 0.156E+00 g(Stress)= 0.537E-02 ortho =-0.226E-02 gamma = 1.74364 trial = 0.10225 opt step = 0.40902 (harmonic = 0.49455) maximal distance =0.05925786 next E = -690.323840 (d E = -0.03893) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3509915E-01 (-0.2721589E+01) number of electron 559.9999966 magnetization augmentation part 35.0283813 magnetization free energy = -0.676827032672E+03 energy without entropy= -0.676827032672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4073960E-01 (-0.5696013E-01) number of electron 559.9999965 magnetization augmentation part 35.0698295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 0.9398 free energy = -0.676867772270E+03 energy without entropy= -0.676867772270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.2907054E-02 (-0.1296276E-02) number of electron 559.9999965 magnetization augmentation part 35.0728075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 1.0480 1.7873 free energy = -0.676864865217E+03 energy without entropy= -0.676864865217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.3274177E-04 (-0.8159981E-03) number of electron 559.9999965 magnetization augmentation part 35.0649211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.2864 0.9770 0.9770 free energy = -0.676864832475E+03 energy without entropy= -0.676864832475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) :-0.1039893E-03 (-0.1370002E-03) number of electron 559.9999965 magnetization augmentation part 35.0645316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.4482 0.8664 1.0851 1.0851 free energy = -0.676864936464E+03 energy without entropy= -0.676864936464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2081515E-04 (-0.3200104E-04) number of electron 559.9999965 magnetization augmentation part 35.0651082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 2.6024 1.4501 1.0422 1.0266 1.0266 free energy = -0.676864957279E+03 energy without entropy= -0.676864957279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) : 0.7238326E-05 (-0.4837527E-05) number of electron 559.9999965 magnetization augmentation part 35.0651082 magnetization free energy = -0.676864950041E+03 energy without entropy= -0.676864950041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8735 2 -34.8735 3 -34.6426 4 -34.6426 5 -34.3783 6 -34.3783 7 -34.3783 8 -34.3783 9 -38.2985 10 -38.6169 11 -38.3959 12 -38.3959 13 -38.4650 14 -38.4650 15 -38.4650 16 -38.4650 17 -94.6509 18 -94.6509 19 -94.6509 20 -94.6509 21 -94.4845 22 -94.4845 23 -94.4845 24 -94.4845 25 -93.4493 26 -93.4493 27 -93.0352 28 -93.0352 29 -92.6993 30 -92.6993 31 -92.6993 32 -92.6993 33 -74.1361 34 -74.1361 35 -74.1361 36 -74.1361 37 -74.2160 38 -74.2160 39 -74.2160 40 -74.2160 41 -74.1924 42 -74.1924 43 -74.1924 44 -74.1924 45 -74.3379 46 -74.3379 47 -74.3379 48 -74.3379 49 -74.3115 50 -74.3115 51 -74.3115 52 -74.3115 53 -74.1587 54 -74.1587 55 -74.1587 56 -74.1587 57 -74.3111 58 -74.3111 59 -74.3111 60 -74.3111 61 -73.8201 62 -73.8201 63 -73.8201 64 -73.8201 65 -74.6563 66 -74.6563 67 -74.0994 68 -74.0994 69 -74.5645 70 -74.5645 71 -74.5645 72 -74.5645 73 -74.6312 74 -74.6312 75 -74.6312 76 -74.6312 77 -74.8490 78 -74.8490 79 -74.8490 80 -74.8490 81 -74.5495 82 -74.5495 83 -74.5495 84 -74.5495 85 -74.4295 86 -74.4295 87 -38.0194 88 -38.0194 89 -38.4529 90 -38.4529 91 -37.2533 92 -37.2533 93 -38.2014 94 -38.2014 95 -37.6305 96 -37.6304 97 -37.6305 98 -37.6304 99 -38.1138 100 -38.1139 101 -38.1138 102 -38.1139 103 -38.1725 104 -38.1725 105 -38.1725 106 -38.1725 107 -38.1080 108 -38.1079 109 -38.1080 110 -38.1079 111 -38.4668 112 -38.4668 113 -38.4668 114 -38.4668 115 -38.2958 116 -38.2960 117 -38.2958 118 -38.2960 119 -38.1010 120 -38.1010 121 -38.1010 122 -38.1010 123 -37.7946 124 -37.7947 125 -37.7946 126 -37.7947 127 -37.9656 128 -37.9656 129 -37.9840 130 -37.9840 E-fermi : 0.2916 XC(G=0): -8.9379 alpha+bet : -8.3342 Fermi energy: 0.2915642423 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6095 2.00000 2 -27.6094 2.00000 3 -27.3909 2.00000 4 -27.3908 2.00000 5 -27.1303 2.00000 6 -27.1301 2.00000 7 -27.1193 2.00000 8 -27.1191 2.00000 9 -23.2119 2.00000 10 -23.1987 2.00000 11 -23.1535 2.00000 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0.20331 0.056255 -0.000000 -0.001751 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3216464320 eV energy without entropy= -690.3216464320 energy(sigma->0) = -690.32164643 d Force = 0.2172605E-01[ 0.577E-02, 0.377E-01] d Energy = 0.2237475E-01-0.649E-03 d Force = 0.2641518E+02[ 0.269E+02, 0.260E+02] d Ewald = 0.3611453E+02-0.970E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.3895790E-02 (-0.7933817E-01) number of electron 559.9999969 magnetization augmentation part 35.0547249 magnetization free energy = -0.676861061489E+03 energy without entropy= -0.676861061489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1175449E-02 (-0.1644147E-02) number of electron 559.9999969 magnetization augmentation part 35.0616064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 0.9695 free energy = -0.676862236939E+03 energy without entropy= -0.676862236939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.9025417E-04 (-0.4002323E-04) number of electron 559.9999969 magnetization augmentation part 35.0626013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 1.0486 1.7485 free energy = -0.676862146684E+03 energy without entropy= -0.676862146684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.7493218E-06 (-0.2208625E-04) number of electron 559.9999969 magnetization augmentation part 35.0614480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 2.2741 0.9846 0.9846 free energy = -0.676862145935E+03 energy without entropy= -0.676862145935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.5196089E-05 (-0.3759420E-05) number of electron 559.9999969 magnetization augmentation part 35.0614480 magnetization free energy = -0.676862151131E+03 energy without entropy= -0.676862151131E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3153549 Edisp (eV): -13.45983 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1221.74257 1221.74257 1221.74257 Ewald -6032.68480 -8627.18244 -7372.56365 0.00000 0.00000 451.03740 Hartree 5337.72462 3674.11555 4267.88593 -0.00005 0.00004 289.49223 E(xc) -2512.79067 -2517.40183 -2513.51369 0.00024 0.00002 1.53055 Local -7679.36261 -3619.88876 -5250.72336 0.00197 -0.00002 -713.80471 n-local -694.43447 -701.67583 -693.07389 0.00568 -0.00039 -1.17400 augment 157.35953 169.58498 154.80924 -0.00027 -0.00068 -0.54905 Kinetic 10216.87198 10415.38546 10199.84288 0.00377 -0.00052 -26.97048 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.13183 -14.95390 -13.61211 -0.00000 0.00000 0.43885 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0.140239 -0.134621 18.55549 1.61275 2.32874 -0.005155 0.140239 0.134621 8.80967 6.25028 2.37938 -0.005155 -0.140239 0.134621 9.83300 6.25028 6.74537 0.005155 -0.140239 -0.134621 3.64804 1.99832 2.89485 -0.006278 0.027236 0.040217 14.99463 1.99832 6.22991 0.006278 0.027236 -0.040217 24.74044 5.86471 6.17927 0.006278 -0.027236 -0.040217 13.39386 5.86471 2.84421 -0.006278 -0.027236 0.040217 22.16851 3.18041 2.51869 0.055484 0.017020 0.008749 15.96579 3.18041 6.50479 -0.055484 0.017020 -0.008749 6.21997 4.68262 6.55543 -0.055484 -0.017020 -0.008749 12.42270 4.68262 2.56933 0.055484 -0.017020 0.008749 12.93463 0.00000 7.64365 -0.022677 0.000000 -0.029459 5.70804 0.00000 1.48110 0.022677 0.000000 0.029459 12.00278 0.00000 8.92113 -0.056052 0.000000 0.024293 6.63989 0.00000 0.20362 0.056052 0.000000 -0.024293 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3219852153 eV energy without entropy= -690.3219852153 energy(sigma->0) = -690.32198522 d Force = 0.4181662E-03[-0.153E-03, 0.990E-03] d Energy = 0.3387833E-03 0.794E-04 d Force = 0.4599803E+01[ 0.461E+01, 0.459E+01] d Ewald = 0.6250532E+01-0.165E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1033877E-01 (-0.1028129E+00) number of electron 559.9999977 magnetization augmentation part 35.0605586 magnetization free energy = -0.676872484708E+03 energy without entropy= -0.676872484708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1703759E-02 (-0.2319970E-02) number of electron 559.9999977 magnetization augmentation part 35.0633696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0123 1.0123 free energy = -0.676874188466E+03 energy without entropy= -0.676874188466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1856384E-03 (-0.7859249E-04) number of electron 559.9999977 magnetization augmentation part 35.0626238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 1.0725 1.8447 free energy = -0.676874002828E+03 energy without entropy= -0.676874002828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.3176070E-04 (-0.3298525E-04) number of electron 559.9999977 magnetization augmentation part 35.0620244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 2.3306 0.9679 0.9679 free energy = -0.676873971067E+03 energy without entropy= -0.676873971067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3855035E-05 (-0.5599362E-05) number of electron 559.9999977 magnetization augmentation part 35.0620244 magnetization free energy = -0.676873974922E+03 energy without entropy= -0.676873974922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8628 2 -34.8628 3 -34.6357 4 -34.6357 5 -34.3794 6 -34.3794 7 -34.3794 8 -34.3794 9 -38.2931 10 -38.5883 11 -38.3977 12 -38.3976 13 -38.4657 14 -38.4657 15 -38.4657 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3.64859 1.99919 2.89388 -0.004277 -0.003947 0.036153 14.99803 1.99919 6.23049 0.004277 -0.003947 -0.036153 24.74560 5.86335 6.18049 0.004277 0.003947 -0.036153 13.39615 5.86335 2.84388 -0.004277 0.003947 0.036153 22.17303 3.18132 2.51917 0.052587 0.016822 0.010236 15.96872 3.18132 6.50519 -0.052587 0.016822 -0.010236 6.22115 4.68122 6.55520 -0.052587 -0.016822 -0.010236 12.42546 4.68122 2.56918 0.052587 -0.016822 0.010236 12.93583 0.00000 7.64259 0.019794 0.000000 -0.041196 5.71078 0.00000 1.48178 -0.019794 0.000000 0.041196 12.00470 0.00000 8.92066 -0.052839 0.000000 -0.004475 6.64192 0.00000 0.20371 0.052839 0.000000 0.004475 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3354812679 eV energy without entropy= -690.3354812679 energy(sigma->0) = -690.33548127 d Force = 0.1342679E-01[ 0.984E-02, 0.170E-01] d Energy = 0.1349605E-01-0.693E-04 d Force = 0.3064631E+01[ 0.306E+01, 0.307E+01] d Ewald = 0.3853218E+01-0.789E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013496 1 .order -0.013513 -0.017124 -0.009902 (g-gl).g = 0.448E-01 g.g = 0.994E-01 gl.gl = 0.161E+00 g(Force) = 0.985E-01 g(Stress)= 0.884E-03 ortho =-0.376E-02 gamma = 0.27745 trial = 0.17407 opt step = 0.41276 (harmonic = 0.41276) maximal distance =0.01669437 next E = -690.342287 (d E = -0.02030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1846748E-02 (-0.1932885E+00) number of electron 559.9999988 magnetization augmentation part 35.0609848 magnetization free energy = -0.676875817815E+03 energy without entropy= -0.676875817815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3227908E-02 (-0.4368582E-02) number of electron 559.9999988 magnetization augmentation part 35.0649140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 1.0120 free energy = -0.676879045723E+03 energy without entropy= -0.676879045723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.3480496E-03 (-0.1431911E-03) number of electron 559.9999988 magnetization augmentation part 35.0638535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 1.0699 1.8502 free energy = -0.676878697673E+03 energy without entropy= -0.676878697673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.6064620E-04 (-0.6209796E-04) number of electron 559.9999988 magnetization augmentation part 35.0630179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 2.3367 0.9666 0.9666 free energy = -0.676878637027E+03 energy without entropy= -0.676878637027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) :-0.6893235E-05 (-0.1063948E-04) number of electron 559.9999988 magnetization augmentation part 35.0633487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 2.4919 1.1149 1.1149 0.8529 free energy = -0.676878643920E+03 energy without entropy= -0.676878643920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) :-0.2723245E-06 (-0.3263770E-05) number of electron 559.9999988 magnetization augmentation part 35.0633487 magnetization free energy = -0.676878644193E+03 energy without entropy= -0.676878644193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8568 2 -34.8568 3 -34.6310 4 -34.6310 5 -34.3824 6 -34.3824 7 -34.3824 8 -34.3824 9 -38.2851 10 -38.5605 11 -38.4034 12 -38.4034 13 -38.4664 14 -38.4664 15 -38.4664 16 -38.4664 17 -94.6473 18 -94.6472 19 -94.6473 20 -94.6472 21 -94.4923 22 -94.4923 23 -94.4923 24 -94.4923 25 -93.4364 26 -93.4364 27 -93.0228 28 -93.0228 29 -92.6962 30 -92.6962 31 -92.6962 32 -92.6962 33 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5.86149 2.84342 -0.001562 0.047087 0.030436 22.17922 3.18257 2.51984 0.048008 0.016597 0.011826 15.97274 3.18257 6.50575 -0.048008 0.016597 -0.011826 6.22277 4.67929 6.55488 -0.048008 -0.016597 -0.011826 12.42925 4.67929 2.56897 0.048008 -0.016597 0.011826 12.93749 0.00000 7.64114 0.077866 -0.000000 -0.057275 5.71453 0.00000 1.48271 -0.077866 -0.000000 0.057275 12.00733 0.00000 8.92001 -0.048465 -0.000000 -0.044094 6.64470 0.00000 0.20383 0.048465 -0.000000 0.044094 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3423306374 eV energy without entropy= -690.3423306374 energy(sigma->0) = -690.34233064 d Force = 0.6854945E-02[ 0.213E-03, 0.135E-01] d Energy = 0.6849370E-02 0.557E-05 d Force = 0.4196621E+01[ 0.419E+01, 0.420E+01] d Ewald = 0.5277852E+01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.9963951E-02 (-0.1169739E+00) number of electron 559.9999995 magnetization augmentation part 35.0689959 magnetization free energy = -0.676888607871E+03 energy without entropy= -0.676888607871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.2110619E-02 (-0.2757971E-02) number of electron 559.9999995 magnetization augmentation part 35.0658052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 1.0076 free energy = -0.676890718490E+03 energy without entropy= -0.676890718490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.1480983E-03 (-0.7213532E-04) number of electron 559.9999995 magnetization augmentation part 35.0648603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 1.1662 1.4461 free energy = -0.676890570392E+03 energy without entropy= -0.676890570392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2629831E-04 (-0.2970005E-04) number of electron 559.9999995 magnetization augmentation part 35.0652044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.1189 1.0105 1.0105 free energy = -0.676890544093E+03 energy without entropy= -0.676890544093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.1606124E-05 (-0.4360964E-05) number of electron 559.9999995 magnetization augmentation part 35.0652044 magnetization free energy = -0.676890545699E+03 energy without entropy= -0.676890545699E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8550 2 -34.8550 3 -34.6339 4 -34.6339 5 -34.3842 6 -34.3842 7 -34.3842 8 -34.3842 9 -38.2971 10 -38.5686 11 -38.4039 12 -38.4039 13 -38.4641 14 -38.4641 15 -38.4641 16 -38.4641 17 -94.6485 18 -94.6485 19 -94.6485 20 -94.6485 21 -94.4924 22 -94.4924 23 -94.4924 24 -94.4924 25 -93.4373 26 -93.4373 27 -93.0177 28 -93.0177 29 -92.6967 30 -92.6967 31 -92.6967 32 -92.6967 33 -74.1324 34 -74.1324 35 -74.1324 36 -74.1324 37 -74.2222 38 -74.2222 39 -74.2222 40 -74.2222 41 -74.1885 42 -74.1885 43 -74.1885 44 -74.1885 45 -74.3132 46 -74.3132 47 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12.43304 4.67762 2.57009 0.033814 -0.018907 0.007027 12.94069 0.00000 7.64164 0.056997 0.000000 -0.047711 5.71639 0.00000 1.48443 -0.056997 0.000000 0.047711 12.00974 0.00000 8.92127 -0.044278 0.000000 -0.052026 6.64734 0.00000 0.20479 0.044278 0.000000 0.052026 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3542810314 eV energy without entropy= -690.3542810314 energy(sigma->0) = -690.35428103 d Force = 0.1150258E-01[ 0.966E-02, 0.133E-01] d Energy = 0.1195039E-01-0.448E-03 d Force =-0.1757873E+00[-0.185E+00,-0.167E+00] d Ewald =-0.4126239E+00 0.237E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011950 1 .order -0.011949 -0.013865 -0.010034 (g-gl).g = 0.622E-01 g.g = 0.620E-01 gl.gl = 0.994E-01 g(Force) = 0.596E-01 g(Stress)= 0.240E-02 ortho = 0.762E-03 gamma = 0.62554 trial = 0.22181 opt step = 0.80280 (harmonic = 0.80280) maximal distance =0.02469987 next E = -690.367421 (d E = -0.02509) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1685298E-03 (-0.8017820E+00) number of electron 560.0000009 magnetization augmentation part 35.0804639 magnetization free energy = -0.676890712623E+03 energy without entropy= -0.676890712623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1435171E-01 (-0.1877214E-01) number of electron 560.0000009 magnetization augmentation part 35.0725014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 1.0052 free energy = -0.676905064331E+03 energy without entropy= -0.676905064331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.1008939E-02 (-0.4951077E-03) number of electron 560.0000009 magnetization augmentation part 35.0694354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 1.1609 1.4499 free energy = -0.676904055392E+03 energy without entropy= -0.676904055392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1749963E-03 (-0.2037158E-03) number of electron 560.0000009 magnetization augmentation part 35.0701750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.1251 1.0103 1.0103 free energy = -0.676903880395E+03 energy without entropy= -0.676903880395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) :-0.1729072E-04 (-0.3080331E-04) number of electron 560.0000009 magnetization augmentation part 35.0706695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.4429 1.0871 1.0871 0.8310 free energy = -0.676903897686E+03 energy without entropy= -0.676903897686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.7872979E-05 (-0.8753483E-05) number of electron 560.0000009 magnetization augmentation part 35.0706695 magnetization free energy = -0.676903905559E+03 energy without entropy= -0.676903905559E+03 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-.524E-13 -.666E-14 0.107E-13 -.820E-11 0.125E-10 0.105E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40617 0.00000 3.99373 -0.056503 0.000000 -0.060707 5.26415 0.00000 5.13813 0.056503 -0.000000 0.060707 2.86005 0.00000 8.25828 0.050467 0.000000 0.049453 15.81027 0.00000 0.87359 -0.050467 -0.000000 -0.049453 22.65298 4.87804 7.70455 -0.055293 0.063330 -0.008252 15.53261 4.87804 1.33672 0.055293 0.063330 0.008252 5.77497 2.98010 1.38202 0.055293 -0.063330 0.008252 12.89534 2.98010 7.74985 -0.055293 -0.063330 -0.008252 9.33516 0.00000 4.56593 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.45634 3.92907 4.58858 0.000000 0.000000 0.000000 14.21398 3.92907 4.54328 0.000000 0.000000 0.000000 19.35268 3.99417 2.22754 -0.004594 -0.029427 0.004898 18.83291 3.99417 6.81373 0.004594 -0.029427 -0.004898 9.07527 3.86397 6.85903 0.004594 0.029427 -0.004898 9.59504 3.86397 2.27284 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12.01606 0.00000 8.92456 -0.033503 0.000000 -0.073185 6.65425 0.00000 0.20730 0.033503 0.000000 0.073185 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3675124192 eV energy without entropy= -690.3675124192 energy(sigma->0) = -690.36751242 d Force = 0.1267876E-01[ 0.610E-04, 0.253E-01] d Energy = 0.1323139E-01-0.553E-03 d Force =-0.5409181E+00[-0.599E+00,-0.483E+00] d Ewald =-0.1162317E+01 0.621E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1015194E-01 (-0.8896790E-01) number of electron 560.0000011 magnetization augmentation part 35.0739670 magnetization free energy = -0.676914049627E+03 energy without entropy= -0.676914049626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1686924E-02 (-0.2066027E-02) number of electron 560.0000011 magnetization augmentation part 35.0691193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 0.9874 free energy = -0.676915736551E+03 energy without entropy= -0.676915736551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1084642E-03 (-0.4447474E-04) number of electron 560.0000011 magnetization augmentation part 35.0685770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 1.0722 1.7202 free energy = -0.676915628086E+03 energy without entropy= -0.676915628086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.8790441E-05 (-0.2420738E-04) number of electron 560.0000011 magnetization augmentation part 35.0693595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.2243 1.0102 1.0102 free energy = -0.676915619296E+03 energy without entropy= -0.676915619296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.9439245E-06 (-0.3456519E-05) number of electron 560.0000011 magnetization augmentation part 35.0693595 magnetization free energy = -0.676915620240E+03 energy without entropy= -0.676915620240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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----------------------------------------------------------------------------------- 13.40820 0.00000 3.99475 -0.056909 -0.000000 -0.061290 5.26631 0.00000 5.13938 0.056909 -0.000000 0.061290 2.86297 0.00000 8.25955 0.044245 -0.000000 0.050989 15.81153 0.00000 0.87458 -0.044245 -0.000000 -0.050989 22.65647 4.87876 7.70720 -0.051709 0.061837 -0.010101 15.53690 4.87876 1.33792 0.051709 0.061837 0.010101 5.77747 2.97851 1.38242 0.051709 -0.061837 0.010101 12.89704 2.97851 7.75171 -0.051709 -0.061837 -0.010101 9.33725 0.00000 4.56706 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.45754 3.92863 4.58932 0.000000 -0.000000 0.000000 14.21697 3.92863 4.54481 0.000000 -0.000000 0.000000 19.35671 3.99393 2.22955 -0.005834 -0.031057 -0.006691 18.83666 3.99393 6.81557 0.005834 -0.031057 0.006691 9.07723 3.86334 6.86007 0.005834 0.031057 0.006691 9.59727 3.86334 2.27406 -0.005834 0.031057 -0.006691 21.02472 5.24311 4.66806 -0.003490 -0.112575 -0.061287 17.16864 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0.020037 20.67804 4.10969 3.78470 -0.047738 0.006921 0.049781 17.51532 4.10969 5.26042 0.047738 0.006921 -0.049781 7.75589 3.74758 5.30493 0.047738 -0.006921 -0.049781 10.91861 3.74758 3.82920 -0.047738 -0.006921 0.049781 20.38409 5.07467 5.98165 0.020947 0.020834 -0.021287 17.80927 5.07467 3.06347 -0.020947 0.020834 0.021287 8.04984 2.78260 3.10798 -0.020947 -0.020834 0.021287 10.62466 2.78260 6.02615 0.020947 -0.020834 -0.021287 20.59561 6.51601 4.02213 -0.075490 0.083044 0.009992 17.59775 6.51601 5.02299 0.075490 0.083044 -0.009992 7.83832 1.34126 5.06749 0.075490 -0.083044 -0.009992 10.83618 1.34126 4.06664 -0.075490 -0.083044 0.009992 20.02431 1.43734 8.56754 0.053408 -0.067408 -0.026999 18.16905 1.43734 0.47758 -0.053408 -0.067408 0.026999 8.40962 6.41993 0.52208 -0.053408 0.067408 0.026999 10.26488 6.41993 8.61205 0.053408 0.067408 -0.026999 20.87955 2.86569 1.33899 0.097620 -0.060013 -0.058697 17.31382 2.86569 7.70613 -0.097620 -0.060013 0.058697 7.55439 4.99157 7.75064 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-0.017449 -0.125266 18.22993 2.07002 3.82127 -0.239846 -0.017449 0.125266 8.47050 5.78725 3.86578 -0.239846 0.017449 0.125266 10.20400 5.78725 5.26835 0.239846 0.017449 -0.125266 19.65829 1.63164 6.70863 0.089573 -0.026938 0.021428 18.53507 1.63164 2.33649 -0.089573 -0.026938 -0.021428 8.77564 6.22563 2.38100 -0.089573 0.026938 -0.021428 9.89886 6.22563 6.75313 0.089573 0.026938 0.021428 3.65308 2.00023 2.89388 -0.005054 -0.032556 0.032555 15.02142 2.00023 6.24025 0.005054 -0.032556 -0.032555 24.78085 5.85704 6.19574 0.005054 0.032556 -0.032555 13.41251 5.85704 2.84938 -0.005054 0.032556 0.032555 22.20557 3.18561 2.52950 0.002478 0.022964 -0.003005 15.98780 3.18561 6.51562 -0.002478 0.022964 0.003005 6.22837 4.67166 6.56013 -0.002478 -0.022964 0.003005 12.44614 4.67166 2.57400 0.002478 -0.022964 -0.003005 12.95170 0.00000 7.64357 -0.016099 -0.000000 -0.012788 5.72280 0.00000 1.49056 0.016099 -0.000000 0.012788 12.01781 0.00000 8.92564 -0.028268 -0.000000 -0.062754 6.65669 0.00000 0.20849 0.028268 -0.000000 0.062754 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3779373386 eV energy without entropy= -690.3779373386 energy(sigma->0) = -690.37793734 d Force = 0.1040369E-01[ 0.949E-02, 0.113E-01] d Energy = 0.1042492E-01-0.212E-04 d Force =-0.1592678E+01[-0.160E+01,-0.158E+01] d Ewald =-0.2271158E+01 0.678E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010425 1 .order -0.010392 -0.011371 -0.009414 (g-gl).g = 0.972E-01 g.g = 0.940E-01 gl.gl = 0.620E-01 g(Force) = 0.932E-01 g(Stress)= 0.777E-03 ortho =-0.851E-04 gamma = 1.56707 trial = 0.12119 opt step = 0.48474 (harmonic = 0.70395) maximal distance =0.02568705 next E = -690.400539 (d E = -0.03303) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9370667E-02 (-0.7989041E+00) number of electron 560.0000014 magnetization augmentation part 35.0791686 magnetization free energy = -0.676924989963E+03 energy without entropy= -0.676924989963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1492044E-01 (-0.1839482E-01) number of electron 560.0000014 magnetization augmentation part 35.0646014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.676939910407E+03 energy without entropy= -0.676939910407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1033971E-02 (-0.3994980E-03) number of electron 560.0000014 magnetization augmentation part 35.0622122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 1.0757 1.6977 free energy = -0.676938876436E+03 energy without entropy= -0.676938876436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.9883044E-04 (-0.2246645E-03) number of electron 560.0000014 magnetization augmentation part 35.0643367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 2.2053 1.0067 1.0067 free energy = -0.676938777605E+03 energy without entropy= -0.676938777605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2049776E-04 (-0.3238375E-04) number of electron 560.0000014 magnetization augmentation part 35.0647060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.3822 1.1180 1.1180 0.8301 free energy = -0.676938798103E+03 energy without entropy= -0.676938798103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.4030058E-05 (-0.7748295E-05) number of electron 560.0000014 magnetization augmentation part 35.0647060 magnetization free energy = -0.676938802133E+03 energy without entropy= -0.676938802133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8413 2 -34.8413 3 -34.6436 4 -34.6436 5 -34.3961 6 -34.3961 7 -34.3961 8 -34.3961 9 -38.3314 10 -38.5852 11 -38.4151 12 -38.4151 13 -38.4642 14 -38.4642 15 -38.4642 16 -38.4642 17 -94.6573 18 -94.6573 19 -94.6573 20 -94.6573 21 -94.4862 22 -94.4862 23 -94.4862 24 -94.4862 25 -93.4591 26 -93.4591 27 -92.9906 28 -92.9906 29 -92.7036 30 -92.7036 31 -92.7036 32 -92.7036 33 -74.1192 34 -74.1192 35 -74.1192 36 -74.1192 37 -74.2315 38 -74.2315 39 -74.2315 40 -74.2315 41 -74.2153 42 -74.2153 43 -74.2153 44 -74.2153 45 -74.3064 46 -74.3064 47 -74.3064 48 -74.3064 49 -74.2886 50 -74.2886 51 -74.2886 52 -74.2886 53 -74.1378 54 -74.1378 55 -74.1378 56 -74.1378 57 -74.3202 58 -74.3202 59 -74.3202 60 -74.3202 61 -73.8699 62 -73.8699 63 -73.8699 64 -73.8699 65 -74.6236 66 -74.6236 67 -74.1159 68 -74.1159 69 -74.5569 70 -74.5569 71 -74.5569 72 -74.5569 73 -74.6755 74 -74.6755 75 -74.6755 76 -74.6755 77 -74.8390 78 -74.8390 79 -74.8390 80 -74.8390 81 -74.5884 82 -74.5883 83 -74.5884 84 -74.5883 85 -74.4523 86 -74.4523 87 -38.0573 88 -38.0573 89 -38.4460 90 -38.4460 91 -37.2730 92 -37.2730 93 -38.2201 94 -38.2201 95 -37.6162 96 -37.6161 97 -37.6162 98 -37.6161 99 -38.0666 100 -38.0667 101 -38.0666 102 -38.0667 103 -38.2129 104 -38.2129 105 -38.2129 106 -38.2129 107 -38.1634 108 -38.1635 109 -38.1634 110 -38.1635 111 -38.4892 112 -38.4891 113 -38.4892 114 -38.4891 115 -38.2879 116 -38.2880 117 -38.2879 118 -38.2880 119 -38.1300 120 -38.1300 121 -38.1300 122 -38.1300 123 -37.8522 124 -37.8522 125 -37.8522 126 -37.8522 127 -37.9619 128 -37.9619 129 -38.0072 130 -38.0072 E-fermi : 0.2844 XC(G=0): -8.9361 alpha+bet : -8.3285 Fermi energy: 0.2844247508 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5788 2.00000 2 -27.5788 2.00000 3 -27.3916 2.00000 4 -27.3916 2.00000 5 -27.1477 2.00000 6 -27.1476 2.00000 7 -27.1373 2.00000 8 -27.1371 2.00000 9 -23.2156 2.00000 10 -23.2026 2.00000 11 -23.1574 2.00000 12 -23.1519 2.00000 13 -22.9972 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6.66402 0.00000 0.21206 0.012872 -0.000000 0.032300 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3970266703 eV energy without entropy= -690.3970266703 energy(sigma->0) = -690.39702667 d Force = 0.1989174E-01[ 0.113E-01, 0.285E-01] d Energy = 0.1908933E-01 0.802E-03 d Force =-0.4905526E+01[-0.500E+01,-0.481E+01] d Ewald =-0.6941753E+01 0.204E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.6477939E-01 (-0.3191346E+01) number of electron 559.9999995 magnetization augmentation part 35.0853862 magnetization free energy = -0.676874018717E+03 energy without entropy= -0.676874018717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.5972076E-01 (-0.7335003E-01) number of electron 559.9999995 magnetization augmentation part 35.0567681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 0.9774 free energy = -0.676933739476E+03 energy without entropy= -0.676933739476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.4151470E-02 (-0.1611491E-02) number of electron 559.9999995 magnetization augmentation part 35.0497392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 1.0759 1.6943 free energy = -0.676929588006E+03 energy without entropy= -0.676929588006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.4006961E-03 (-0.8818197E-03) number of electron 559.9999995 magnetization augmentation part 35.0533075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.1972 1.0104 1.0104 free energy = -0.676929187310E+03 energy without entropy= -0.676929187310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.9686610E-04 (-0.1271286E-03) number of electron 559.9999995 magnetization augmentation part 35.0540364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.3776 1.1216 1.1216 0.8265 free energy = -0.676929284176E+03 energy without entropy= -0.676929284176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2273753E-04 (-0.2979004E-04) number of electron 559.9999995 magnetization augmentation part 35.0542517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 2.4873 1.1689 1.1689 0.8368 0.8368 free energy = -0.676929306914E+03 energy without entropy= -0.676929306914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.8794865E-05 (-0.2315088E-05) number of electron 559.9999995 magnetization augmentation part 35.0542517 magnetization free energy = -0.676929298119E+03 energy without entropy= -0.676929298119E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8277 2 -34.8277 3 -34.6443 4 -34.6443 5 -34.4081 6 -34.4081 7 -34.4081 8 -34.4081 9 -38.3273 10 -38.5705 11 -38.4341 12 -38.4340 13 -38.4743 14 -38.4743 15 -38.4743 16 -38.4743 17 -94.6645 18 -94.6645 19 -94.6645 20 -94.6645 21 -94.4752 22 -94.4752 23 -94.4752 24 -94.4752 25 -93.4872 26 -93.4872 27 -92.9700 28 -92.9700 29 -92.7132 30 -92.7132 31 -92.7132 32 -92.7132 33 -74.1244 34 -74.1244 35 -74.1244 36 -74.1244 37 -74.2709 38 -74.2709 39 -74.2709 40 -74.2709 41 -74.2308 42 -74.2308 43 -74.2308 44 -74.2308 45 -74.2713 46 -74.2713 47 -74.2713 48 -74.2713 49 -74.2720 50 -74.2720 51 -74.2720 52 -74.2720 53 -74.1272 54 -74.1272 55 -74.1272 56 -74.1272 57 -74.3274 58 -74.3274 59 -74.3274 60 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No. band energies occupation 1 -27.5659 2.00000 2 -27.5659 2.00000 3 -27.3921 2.00000 4 -27.3920 2.00000 5 -27.1590 2.00000 6 -27.1589 2.00000 7 -27.1491 2.00000 8 -27.1489 2.00000 9 -23.2254 2.00000 10 -23.2127 2.00000 11 -23.1670 2.00000 12 -23.1616 2.00000 13 -23.0131 2.00000 14 -23.0072 2.00000 15 -22.9396 2.00000 16 -22.9344 2.00000 17 -19.5874 2.00000 18 -19.5350 2.00000 19 -19.5129 2.00000 20 -19.5033 2.00000 21 -19.4512 2.00000 22 -19.4490 2.00000 23 -19.4362 2.00000 24 -19.4098 2.00000 25 -19.3924 2.00000 26 -19.3624 2.00000 27 -19.3327 2.00000 28 -19.3225 2.00000 29 -19.2227 2.00000 30 -19.2043 2.00000 31 -19.2006 2.00000 32 -19.1660 2.00000 33 -19.1529 2.00000 34 -19.1472 2.00000 35 -19.1364 2.00000 36 -19.1237 2.00000 37 -19.0203 2.00000 38 -18.9964 2.00000 39 -18.9903 2.00000 40 -18.9866 2.00000 41 -18.9656 2.00000 42 -18.9589 2.00000 43 -18.9578 2.00000 44 -18.9470 2.00000 45 -18.8836 2.00000 46 -18.8320 2.00000 47 -18.8201 2.00000 48 -18.8190 2.00000 49 -18.7711 2.00000 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0.000000 -0.077740 12.03350 0.00000 8.93532 0.017474 0.000000 0.029557 6.67868 0.00000 0.21919 -0.017474 0.000000 -0.029557 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3783998479 eV energy without entropy= -690.3783998479 energy(sigma->0) = -690.37839985 d Force =-0.1313142E-01[-0.489E-01, 0.226E-01] d Energy =-0.1862682E-01 0.550E-02 d Force =-0.1039493E+02[-0.108E+02,-0.100E+02] d Ewald =-0.1447021E+02 0.408E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1707990E-01 (-0.1792516E+01) number of electron 560.0000013 magnetization augmentation part 35.0452859 magnetization free energy = -0.676912227016E+03 energy without entropy= -0.676912227016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3390919E-01 (-0.4232857E-01) number of electron 560.0000013 magnetization augmentation part 35.0683572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 0.9465 free energy = -0.676946136205E+03 energy without entropy= -0.676946136205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.2469208E-02 (-0.9160195E-03) number of electron 560.0000013 magnetization augmentation part 35.0679967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 1.0824 1.6761 free energy = -0.676943666997E+03 energy without entropy= -0.676943666997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2274845E-03 (-0.5662575E-03) number of electron 560.0000013 magnetization augmentation part 35.0637699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 2.1860 1.0133 1.0133 free energy = -0.676943439513E+03 energy without entropy= -0.676943439513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.5349397E-04 (-0.8251358E-04) number of electron 560.0000013 magnetization augmentation part 35.0632560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 2.4053 1.1061 1.1061 0.8388 free energy = -0.676943493007E+03 energy without entropy= -0.676943493007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2536005E-04 (-0.1976428E-04) number of electron 560.0000013 magnetization augmentation part 35.0630147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.5213 1.1507 1.1507 0.8519 0.8519 free energy = -0.676943518367E+03 energy without entropy= -0.676943518367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.2000481E-05 (-0.1264374E-05) number of electron 560.0000013 magnetization augmentation part 35.0630147 magnetization free energy = -0.676943516366E+03 energy without entropy= -0.676943516366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8373 2 -34.8373 3 -34.6434 4 -34.6434 5 -34.4006 6 -34.4006 7 -34.4006 8 -34.4006 9 -38.3299 10 -38.5786 11 -38.4208 12 -38.4207 13 -38.4665 14 -38.4665 15 -38.4665 16 -38.4665 17 -94.6597 18 -94.6597 19 -94.6597 20 -94.6597 21 -94.4839 22 -94.4840 23 -94.4839 24 -94.4840 25 -93.4658 26 -93.4658 27 -92.9848 28 -92.9848 29 -92.7064 30 -92.7064 31 -92.7064 32 -92.7064 33 -74.1209 34 -74.1209 35 -74.1209 36 -74.1209 37 -74.2419 38 -74.2419 39 -74.2419 40 -74.2419 41 -74.2193 42 -74.2193 43 -74.2193 44 -74.2193 45 -74.2991 46 -74.2991 47 -74.2991 48 -74.2991 49 -74.2842 50 -74.2842 51 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-0.013045 -0.007081 12.46040 4.66458 2.57831 0.026573 -0.013045 0.007081 12.96356 0.00000 7.64640 -0.098650 -0.000000 0.032413 5.72978 0.00000 1.49791 0.098650 -0.000000 -0.032413 12.02565 0.00000 8.93047 -0.005102 -0.000000 -0.016553 6.66769 0.00000 0.21384 0.005102 -0.000000 0.016553 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3995764265 eV energy without entropy= -690.3995764265 energy(sigma->0) = -690.39957643 d Force = 0.1626316E-01[-0.413E-02, 0.367E-01] d Energy = 0.2117658E-01-0.491E-02 d Force = 0.7874907E+01[ 0.765E+01, 0.810E+01] d Ewald = 0.1093290E+02-0.306E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1127088E-01 (-0.2680680E+00) number of electron 560.0000011 magnetization augmentation part 35.0681871 magnetization free energy = -0.676954789243E+03 energy without entropy= -0.676954789243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5442909E-02 (-0.6282336E-02) number of electron 560.0000011 magnetization augmentation part 35.0653735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9902 0.9902 free energy = -0.676960232151E+03 energy without entropy= -0.676960232151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.2572242E-03 (-0.1136429E-03) number of electron 560.0000011 magnetization augmentation part 35.0653764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 1.0297 2.0090 free energy = -0.676959974927E+03 energy without entropy= -0.676959974927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1696983E-04 (-0.8186682E-04) number of electron 560.0000011 magnetization augmentation part 35.0659976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 2.2623 0.9456 0.9456 free energy = -0.676959957957E+03 energy without entropy= -0.676959957957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.4187779E-05 (-0.1314918E-04) number of electron 560.0000011 magnetization augmentation part 35.0657953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 2.3482 1.0735 1.0735 0.8573 free energy = -0.676959962145E+03 energy without entropy= -0.676959962145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) : 0.1563712E-05 (-0.3946375E-05) number of electron 560.0000011 magnetization augmentation part 35.0657953 magnetization free energy = -0.676959960581E+03 energy without entropy= -0.676959960581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8365 2 -34.8365 3 -34.6414 4 -34.6414 5 -34.4021 6 -34.4021 7 -34.4021 8 -34.4021 9 -38.3281 10 -38.5678 11 -38.4241 12 -38.4241 13 -38.4642 14 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15.78619 1.88035 3.60661 0.023075 -0.010212 -0.011189 25.55334 5.97286 3.56755 0.023075 0.010212 -0.011189 12.67539 5.97286 5.50326 -0.023075 0.010212 0.011189 20.73634 5.57129 0.69289 -0.007684 -0.019759 0.013150 17.49238 5.57129 8.37791 0.007684 -0.019759 -0.013150 7.72523 2.28193 8.41698 0.007684 0.019759 -0.013150 10.96920 2.28193 0.73195 -0.007684 0.019759 0.013150 20.56105 6.17031 2.12154 0.004749 -0.008918 -0.034933 17.66768 6.17031 6.94926 -0.004749 -0.008918 0.034933 7.90053 1.68290 6.98832 -0.004749 0.008918 0.034933 10.79390 1.68290 2.16060 0.004749 0.008918 -0.034933 19.98776 2.08263 5.22746 0.048865 0.009533 0.124308 18.24097 2.08263 3.84334 -0.048865 0.009533 -0.124308 8.47382 5.77059 3.88240 -0.048865 -0.009533 -0.124308 10.22061 5.77059 5.26652 0.048865 -0.009533 0.124308 19.71692 1.64224 6.72841 0.043684 0.025245 -0.061642 18.51181 1.64224 2.34240 -0.043684 0.025245 0.061642 8.74466 6.21098 2.38146 -0.043684 -0.025245 0.061642 9.94977 6.21098 6.76747 0.043684 -0.025245 -0.061642 3.65604 1.99930 2.89763 -0.008559 0.005106 0.036915 15.03839 1.99930 6.25130 0.008559 0.005106 -0.036915 24.80554 5.85392 6.21224 0.008559 -0.005106 -0.036915 13.42319 5.85392 2.85856 -0.008559 -0.005106 0.036915 22.22893 3.19049 2.54158 0.026976 0.009949 0.009032 15.99980 3.19049 6.52922 -0.026976 0.009949 -0.009032 6.23265 4.66273 6.56828 -0.026976 -0.009949 -0.009032 12.46178 4.66273 2.58065 0.026976 -0.009949 0.009032 12.96290 0.00000 7.64850 -0.030831 0.000000 0.016303 5.73153 0.00000 1.50043 0.030831 0.000000 -0.016303 12.02504 0.00000 8.93264 0.001475 0.000000 -0.031920 6.66939 0.00000 0.21629 -0.001475 0.000000 0.031920 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4154900837 eV energy without entropy= -690.4154900837 energy(sigma->0) = -690.41549008 d Force = 0.1558686E-01[ 0.134E-01, 0.178E-01] d Energy = 0.1591366E-01-0.327E-03 d Force =-0.2895502E+01[-0.292E+01,-0.287E+01] d Ewald =-0.3187506E+01 0.292E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015914 1 .order -0.015933 -0.018134 -0.013732 (g-gl).g = 0.760E-01 g.g = 0.778E-01 gl.gl = 0.940E-01 g(Force) = 0.710E-01 g(Stress)= 0.676E-02 ortho = 0.126E-02 gamma = 0.80921 trial = 0.23020 opt step = 0.92080 (harmonic = 0.94847) maximal distance =0.04135724 next E = -690.436933 (d E = -0.03736) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2346140E-01 (-0.2415696E+01) number of electron 559.9999987 magnetization augmentation part 35.0829477 magnetization free energy = -0.676936500744E+03 energy without entropy= -0.676936500744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4915136E-01 (-0.5650087E-01) number of electron 559.9999987 magnetization augmentation part 35.0756660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 0.9951 free energy = -0.676985652105E+03 energy without entropy= -0.676985652105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.2286438E-02 (-0.1026945E-02) number of electron 559.9999987 magnetization augmentation part 35.0738540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 1.0295 1.9959 free energy = -0.676983365667E+03 energy without entropy= -0.676983365667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.1584560E-03 (-0.7022235E-03) number of electron 559.9999987 magnetization augmentation part 35.0747993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.2638 0.9489 0.9489 free energy = -0.676983207211E+03 energy without entropy= -0.676983207211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5780891E-04 (-0.1147561E-03) number of electron 559.9999987 magnetization augmentation part 35.0743971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 2.3415 1.0724 1.0724 0.8572 free energy = -0.676983265020E+03 energy without entropy= -0.676983265020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.1110516E-04 (-0.3245130E-04) number of electron 559.9999987 magnetization augmentation part 35.0739750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 2.4258 0.9668 0.9668 1.0531 1.0531 free energy = -0.676983253914E+03 energy without entropy= -0.676983253914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.6748996E-05 (-0.2683113E-05) number of electron 559.9999987 magnetization augmentation part 35.0739750 magnetization free energy = -0.676983247165E+03 energy without entropy= -0.676983247165E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8335 2 -34.8335 3 -34.6351 4 -34.6351 5 -34.4093 6 -34.4093 7 -34.4093 8 -34.4093 9 -38.3217 10 -38.5304 11 -38.4363 12 -38.4363 13 -38.4564 14 -38.4564 15 -38.4564 16 -38.4564 17 -94.6586 18 -94.6586 19 -94.6586 20 -94.6586 21 -94.4720 22 -94.4720 23 -94.4720 24 -94.4720 25 -93.4737 26 -93.4737 27 -92.9763 28 -92.9763 29 -92.7057 30 -92.7057 31 -92.7057 32 -92.7057 33 -74.0970 34 -74.0970 35 -74.0970 36 -74.0970 37 -74.2352 38 -74.2352 39 -74.2352 40 -74.2352 41 -74.1964 42 -74.1964 43 -74.1964 44 -74.1964 45 -74.3008 46 -74.3008 47 -74.3008 48 -74.3008 49 -74.2258 50 -74.2258 51 -74.2258 52 -74.2258 53 -74.1629 54 -74.1629 55 -74.1629 56 -74.1629 57 -74.3433 58 -74.3433 59 -74.3433 60 -74.3433 61 -73.8963 62 -73.8963 63 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-.334E-12 0.199E-12 -.284E-13 0.622E-14 0.355E-14 -.557E-11 0.168E-10 0.330E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41111 0.00000 4.00605 -0.056272 0.000000 -0.065302 5.28661 0.00000 5.15672 0.056272 0.000000 0.065302 2.89340 0.00000 8.27616 -0.017459 0.000000 0.066264 15.80431 0.00000 0.88661 0.017459 0.000000 -0.066264 22.66514 4.89192 7.74029 -0.016229 0.046607 -0.024967 15.56477 4.89192 1.35554 0.016229 0.046607 0.024967 5.79867 2.96086 1.38901 0.016229 -0.046607 0.024967 12.89904 2.96086 7.77376 -0.016229 -0.046607 -0.024967 9.34886 0.00000 4.58138 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46581 3.92639 4.59812 0.000000 0.000000 0.000000 14.23191 3.92639 4.56465 0.000000 0.000000 0.000000 19.37498 3.99205 2.25341 -0.032339 -0.033714 -0.075278 18.85494 3.99205 6.84243 0.032339 -0.033714 0.075278 9.08884 3.86072 6.87589 0.032339 0.033714 0.075278 9.60888 3.86072 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0.00000 8.93913 0.021546 0.000000 -0.077875 6.67451 0.00000 0.22364 -0.021546 0.000000 0.077875 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4366368786 eV energy without entropy= -690.4366368786 energy(sigma->0) = -690.43663688 d Force = 0.2039512E-01[ 0.540E-03, 0.403E-01] d Energy = 0.2114679E-01-0.752E-03 d Force =-0.9039818E+01[-0.930E+01,-0.878E+01] d Ewald =-0.9915776E+01 0.876E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9822092E-02 (-0.2025909E+00) number of electron 559.9999983 magnetization augmentation part 35.0759560 magnetization free energy = -0.676993076007E+03 energy without entropy= -0.676993076007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4036344E-02 (-0.4883168E-02) number of electron 559.9999983 magnetization augmentation part 35.0744922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 0.9108 free energy = -0.676997112351E+03 energy without entropy= -0.676997112351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1337874E-03 (-0.1026458E-03) number of electron 559.9999983 magnetization augmentation part 35.0740312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 1.2434 1.2434 free energy = -0.676996978564E+03 energy without entropy= -0.676996978564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2718538E-04 (-0.5302152E-04) number of electron 559.9999983 magnetization augmentation part 35.0739870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 1.9640 0.9991 0.9991 free energy = -0.676996951378E+03 energy without entropy= -0.676996951378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5472604E-05 (-0.7843216E-05) number of electron 559.9999983 magnetization augmentation part 35.0739870 magnetization free energy = -0.676996956851E+03 energy without entropy= -0.676996956851E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8299 2 -34.8299 3 -34.6333 4 -34.6333 5 -34.4070 6 -34.4070 7 -34.4070 8 -34.4070 9 -38.3215 10 -38.5412 11 -38.4314 12 -38.4314 13 -38.4578 14 -38.4578 15 -38.4578 16 -38.4578 17 -94.6584 18 -94.6584 19 -94.6584 20 -94.6584 21 -94.4755 22 -94.4755 23 -94.4755 24 -94.4755 25 -93.4726 26 -93.4726 27 -92.9719 28 -92.9719 29 -92.7044 30 -92.7044 31 -92.7044 32 -92.7044 33 -74.1081 34 -74.1081 35 -74.1081 36 -74.1081 37 -74.2373 38 -74.2373 39 -74.2373 40 -74.2373 41 -74.1960 42 -74.1960 43 -74.1960 44 -74.1960 45 -74.3064 46 -74.3064 47 -74.3064 48 -74.3064 49 -74.2429 50 -74.2429 51 -74.2429 52 -74.2429 53 -74.1610 54 -74.1610 55 -74.1610 56 -74.1610 57 -74.3350 58 -74.3350 59 -74.3350 60 -74.3350 61 -73.8830 62 -73.8830 63 -73.8830 64 -73.8830 65 -74.5967 66 -74.5967 67 -74.1222 68 -74.1222 69 -74.5704 70 -74.5704 71 -74.5704 72 -74.5704 73 -74.7044 74 -74.7044 75 -74.7044 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2.09608 3.86390 -0.060150 0.007220 -0.128596 8.46828 5.75653 3.89575 -0.060150 -0.007220 -0.128596 10.23034 5.75653 5.27102 0.060150 -0.007220 0.128596 19.75879 1.65430 6.74896 0.042160 0.002164 -0.053556 18.47136 1.65430 2.35412 -0.042160 0.002164 0.053556 8.70559 6.19831 2.38597 -0.042160 -0.002164 0.053556 9.99302 6.19831 6.78080 0.042160 -0.002164 -0.053556 3.65585 1.99955 2.90329 -0.011144 -0.020700 0.030287 15.04276 1.99955 6.26348 0.011144 -0.020700 -0.030287 24.80853 5.85306 6.23163 0.011144 0.020700 -0.030287 13.42162 5.85306 2.87144 -0.011144 0.020700 0.030287 22.23291 3.19699 2.55795 0.024612 -0.002025 0.010519 15.99724 3.19699 6.54512 -0.024612 -0.002025 -0.010519 6.23147 4.65562 6.57697 -0.024612 0.002025 -0.010519 12.46714 4.65562 2.58980 0.024612 0.002025 0.010519 12.96128 0.00000 7.65652 0.158607 0.000000 -0.027716 5.73733 0.00000 1.51026 -0.158607 0.000000 0.027716 12.02286 0.00000 8.94069 0.021748 0.000000 -0.054716 6.67576 0.00000 0.22608 -0.021748 0.000000 0.054716 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4501646244 eV energy without entropy= -690.4501646244 energy(sigma->0) = -690.45016462 d Force = 0.1340837E-01[ 0.119E-01, 0.149E-01] d Energy = 0.1352775E-01-0.119E-03 d Force =-0.2269149E+00[-0.243E+00,-0.211E+00] d Ewald =-0.4268503E+00 0.200E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013528 1 .order -0.013510 -0.015008 -0.012012 (g-gl).g = 0.143E+00 g.g = 0.145E+00 gl.gl = 0.778E-01 g(Force) = 0.145E+00 g(Stress)= 0.867E-04 ortho = 0.141E-02 gamma = 1.83516 trial = 0.10172 opt step = 0.40687 (harmonic = 0.50953) maximal distance =0.03441699 next E = -690.474227 (d E = -0.03759) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1105142E-01 (-0.1820372E+01) number of electron 559.9999988 magnetization augmentation part 35.0807628 magnetization free energy = -0.676985899961E+03 energy without entropy= -0.676985899961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3588225E-01 (-0.4336982E-01) number of electron 559.9999988 magnetization augmentation part 35.0769035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 0.9098 free energy = -0.677021782208E+03 energy without entropy= -0.677021782208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1234602E-02 (-0.9018260E-03) number of electron 559.9999988 magnetization augmentation part 35.0740887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 1.2459 1.2459 free energy = -0.677020547606E+03 energy without entropy= -0.677020547606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2589417E-03 (-0.4662498E-03) number of electron 559.9999988 magnetization augmentation part 35.0734626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 1.9818 1.0003 1.0003 free energy = -0.677020288664E+03 energy without entropy= -0.677020288664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.4598079E-04 (-0.7182925E-04) number of electron 559.9999988 magnetization augmentation part 35.0736990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.4578 1.0668 1.0668 0.8292 free energy = -0.677020334645E+03 energy without entropy= -0.677020334645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2480485E-04 (-0.2358491E-04) number of electron 559.9999988 magnetization augmentation part 35.0739852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.5095 1.1127 1.1127 0.8984 0.8984 free energy = -0.677020359450E+03 energy without entropy= -0.677020359450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1025161E-04 (-0.2290591E-05) number of electron 559.9999988 magnetization augmentation part 35.0741429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.5899 1.4134 1.4134 0.8127 0.9887 0.9887 free energy = -0.677020349199E+03 energy without entropy= -0.677020349199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4387679E-05 (-0.1205128E-05) number of electron 559.9999988 magnetization augmentation part 35.0741429 magnetization free energy = -0.677020344811E+03 energy without entropy= -0.677020344811E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8144 2 -34.8144 3 -34.6281 4 -34.6281 5 -34.3955 6 -34.3955 7 -34.3955 8 -34.3955 9 -38.3217 10 -38.5878 11 -38.4097 12 -38.4097 13 -38.4661 14 -38.4661 15 -38.4661 16 -38.4661 17 -94.6580 18 -94.6580 19 -94.6580 20 -94.6580 21 -94.4881 22 -94.4881 23 -94.4881 24 -94.4881 25 -93.4675 26 -93.4675 27 -92.9595 28 -92.9595 29 -92.6978 30 -92.6978 31 -92.6978 32 -92.6978 33 -74.1455 34 -74.1455 35 -74.1455 36 -74.1455 37 -74.2454 38 -74.2454 39 -74.2454 40 -74.2454 41 -74.1939 42 -74.1939 43 -74.1939 44 -74.1939 45 -74.3236 46 -74.3236 47 -74.3236 48 -74.3236 49 -74.2987 50 -74.2987 51 -74.2987 52 -74.2987 53 -74.1575 54 -74.1575 55 -74.1575 56 -74.1575 57 -74.3076 58 -74.3076 59 -74.3076 60 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-0.008753 5.73894 0.00000 1.51710 -0.097970 -0.000000 0.008753 12.02181 0.00000 8.94538 0.022321 -0.000000 0.014529 6.67950 0.00000 0.23341 -0.022321 -0.000000 -0.014529 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4726280783 eV energy without entropy= -690.4726280783 energy(sigma->0) = -690.47262808 d Force = 0.2251790E-01[ 0.925E-02, 0.358E-01] d Energy = 0.2246345E-01 0.544E-04 d Force =-0.8717876E+00[-0.101E+01,-0.732E+00] d Ewald =-0.1467886E+01 0.596E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1897729E-02 (-0.2011813E+00) number of electron 559.9999992 magnetization augmentation part 35.0757013 magnetization free energy = -0.677018451470E+03 energy without entropy= -0.677018451470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3974968E-02 (-0.4811659E-02) number of electron 559.9999992 magnetization augmentation part 35.0743454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 0.9098 free energy = -0.677022426438E+03 energy without entropy= -0.677022426438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1453124E-03 (-0.9959325E-04) number of electron 559.9999992 magnetization augmentation part 35.0739018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2470 1.2470 1.2470 free energy = -0.677022281126E+03 energy without entropy= -0.677022281126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3231707E-04 (-0.5367129E-04) number of electron 559.9999992 magnetization augmentation part 35.0738596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 1.9682 0.9962 0.9962 free energy = -0.677022248809E+03 energy without entropy= -0.677022248809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) :-0.4327587E-05 (-0.8089663E-05) number of electron 559.9999992 magnetization augmentation part 35.0738596 magnetization free energy = -0.677022253136E+03 energy without entropy= -0.677022253136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8096 2 -34.8096 3 -34.6266 4 -34.6266 5 -34.3920 6 -34.3920 7 -34.3920 8 -34.3920 9 -38.3218 10 -38.6022 11 -38.4031 12 -38.4031 13 -38.4689 14 -38.4689 15 -38.4689 16 -38.4689 17 -94.6578 18 -94.6578 19 -94.6578 20 -94.6578 21 -94.4924 22 -94.4924 23 -94.4924 24 -94.4924 25 -93.4657 26 -93.4657 27 -92.9556 28 -92.9556 29 -92.6957 30 -92.6957 31 -92.6957 32 -92.6957 33 -74.1574 34 -74.1574 35 -74.1574 36 -74.1574 37 -74.2477 38 -74.2477 39 -74.2477 40 -74.2477 41 -74.1933 42 -74.1933 43 -74.1933 44 -74.1933 45 -74.3291 46 -74.3291 47 -74.3291 48 -74.3291 49 -74.3170 50 -74.3170 51 -74.3170 52 -74.3170 53 -74.1566 54 -74.1566 55 -74.1566 56 -74.1566 57 -74.2986 58 -74.2986 59 -74.2986 60 -74.2986 61 -73.8315 62 -73.8315 63 -73.8315 64 -73.8315 65 -74.6196 66 -74.6196 67 -74.1244 68 -74.1244 69 -74.5567 70 -74.5567 71 -74.5567 72 -74.5567 73 -74.7286 74 -74.7286 75 -74.7286 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0.008 0.000 0.000 0.002 0.003 0.001 0.001 -0.005 0.000 -0.001 -0.011 0.000 0.001 0.014 0.000 0.000 -0.001 0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3149274 Edisp (eV): -13.45186 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1219.84002 1219.84002 1219.84002 Ewald -6061.41342 -8594.28820 -7355.98802 -0.00000 0.00000 420.01670 Hartree 5328.89257 3705.47252 4258.91894 -0.00004 -0.00006 254.51179 E(xc) -2513.01032 -2517.24957 -2513.39880 0.00024 0.00003 1.52671 Local -7644.58638 -3685.87328 -5246.92674 0.00195 0.00010 -640.19586 n-local -695.08121 -702.99436 -693.98655 0.00561 -0.00052 -1.45807 augment 157.57251 170.06735 154.43146 -0.00017 0.00021 -1.20008 Kinetic 10220.88523 10420.05142 10190.57311 0.00370 -0.00063 -33.92375 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.23492 -14.90266 -13.72470 0.00000 0.00000 0.41387 ------------------------------------------------------------------------------------- Total -0.13593 0.12325 -0.26127 0.00000 0.00000 -0.30869 in kB -0.15385 0.13950 -0.29572 0.00000 0.00000 -0.34939 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1415.54 direct lattice vectors reciprocal lattice vectors 19.528888845 0.000000000 -0.050754109 0.051218108 -0.063678395 0.004585579 9.764444423 7.851956670 -0.025377054 0.000000000 0.127356790 0.000000000 -0.826682126 0.000000000 9.233532993 0.000281531 0.000000000 0.108326113 length of vectors 19.528954798 12.529893951 9.270465731 0.081849008 0.127356790 0.108326479 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.23585 -0.022521 -0.000000 -0.037970 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4741108886 eV energy without entropy= -690.4741108886 energy(sigma->0) = -690.47411089 d Force = 0.1608236E-02[ 0.139E-03, 0.308E-02] d Energy = 0.1482810E-02 0.125E-03 d Force =-0.3502796E+00[-0.366E+00,-0.335E+00] d Ewald =-0.5485271E+00 0.198E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.4836704E-02 (-0.1254746E+00) number of electron 559.9999994 magnetization augmentation part 35.0700231 magnetization free energy = -0.677027085513E+03 energy without entropy= -0.677027085513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2697555E-02 (-0.3102669E-02) number of electron 559.9999994 magnetization augmentation part 35.0704962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 1.0012 free energy = -0.677029783068E+03 energy without entropy= -0.677029783068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.1344889E-03 (-0.5594488E-04) number of electron 559.9999994 magnetization augmentation part 35.0696852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 1.0561 1.9474 free energy = -0.677029648579E+03 energy without entropy= -0.677029648579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1398048E-04 (-0.3943231E-04) number of electron 559.9999994 magnetization augmentation part 35.0690750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 2.2568 0.9999 0.9999 free energy = -0.677029634599E+03 energy without entropy= -0.677029634599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1915738E-05 (-0.6714334E-05) number of electron 559.9999994 magnetization augmentation part 35.0690750 magnetization free energy = -0.677029636515E+03 energy without entropy= -0.677029636515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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1.66645 6.76848 0.037787 -0.026348 -0.060066 18.42911 1.66645 2.36788 -0.037787 -0.026348 0.060066 8.66500 6.18545 2.39228 -0.037787 0.026348 0.060066 10.03751 6.18545 6.79288 0.037787 0.026348 -0.060066 3.65532 1.99915 2.90987 -0.014258 -0.020435 0.025799 15.04718 1.99915 6.27529 0.014258 -0.020435 -0.025799 24.81129 5.85275 6.25089 0.014258 0.020435 -0.025799 13.41944 5.85275 2.88547 -0.014258 0.020435 0.025799 22.23701 3.20339 2.57511 0.012022 -0.013677 -0.005787 15.99372 3.20339 6.56126 -0.012022 -0.013677 0.005787 6.22961 4.64851 6.58565 -0.012022 0.013677 0.005787 12.47289 4.64851 2.59950 0.012022 0.013677 -0.005787 12.96342 0.00000 7.66424 0.002963 -0.000000 0.015252 5.73909 0.00000 1.52092 -0.002963 -0.000000 -0.015252 12.02110 0.00000 8.94800 0.015374 -0.000000 0.029277 6.68140 0.00000 0.23716 -0.015374 -0.000000 -0.029277 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4818354798 eV energy without entropy= -690.4818354798 energy(sigma->0) = -690.48183548 d Force = 0.7774697E-02[ 0.584E-02, 0.970E-02] d Energy = 0.7724591E-02 0.501E-04 d Force = 0.1656393E+01[ 0.164E+01, 0.167E+01] d Ewald = 0.1606280E+01 0.501E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007725 1 .order -0.007708 -0.009632 -0.005783 (g-gl).g = 0.590E-01 g.g = 0.526E-01 gl.gl = 0.145E+00 g(Force) = 0.525E-01 g(Stress)= 0.109E-03 ortho = 0.139E-03 gamma = 0.40666 trial = 0.18304 opt step = 0.45802 (harmonic = 0.45802) maximal distance =0.01645913 next E = -690.486162 (d E = -0.01205) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1905485E-02 (-0.2834217E+00) number of electron 559.9999994 magnetization augmentation part 35.0634751 magnetization free energy = -0.677027729114E+03 energy without entropy= -0.677027729114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.6094508E-02 (-0.7009602E-02) number of electron 559.9999994 magnetization augmentation part 35.0641316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9981 0.9981 free energy = -0.677033823622E+03 energy without entropy= -0.677033823622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.3227145E-03 (-0.1269393E-03) number of electron 559.9999994 magnetization augmentation part 35.0627423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 1.0571 1.9405 free energy = -0.677033500907E+03 energy without entropy= -0.677033500907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4809797E-04 (-0.8947135E-04) number of electron 559.9999994 magnetization augmentation part 35.0617318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 2.2591 0.9964 0.9964 free energy = -0.677033452809E+03 energy without entropy= -0.677033452809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3325280E-05 (-0.1593713E-04) number of electron 559.9999994 magnetization augmentation part 35.0618670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 2.4799 1.1051 1.1051 0.7898 free energy = -0.677033456134E+03 energy without entropy= -0.677033456134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.1189670E-05 (-0.4181831E-05) number of electron 559.9999994 magnetization augmentation part 35.0618670 magnetization free energy = -0.677033454945E+03 energy without entropy= -0.677033454945E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8031 2 -34.8031 3 -34.6322 4 -34.6322 5 -34.4014 6 -34.4014 7 -34.4014 8 -34.4014 9 -38.2812 10 -38.5895 11 -38.4017 12 -38.4017 13 -38.4586 14 -38.4586 15 -38.4586 16 -38.4586 17 -94.6480 18 -94.6480 19 -94.6480 20 -94.6480 21 -94.4999 22 -94.4999 23 -94.4999 24 -94.4999 25 -93.4853 26 -93.4853 27 -92.9423 28 -92.9423 29 -92.7114 30 -92.7114 31 -92.7114 32 -92.7114 33 -74.1612 34 -74.1612 35 -74.1612 36 -74.1612 37 -74.2529 38 -74.2529 39 -74.2529 40 -74.2529 41 -74.1725 42 -74.1725 43 -74.1725 44 -74.1725 45 -74.2917 46 -74.2917 47 -74.2917 48 -74.2917 49 -74.3115 50 -74.3115 51 -74.3115 52 -74.3115 53 -74.1499 54 -74.1499 55 -74.1499 56 -74.1499 57 -74.3086 58 -74.3086 59 -74.3086 60 -74.3086 61 -73.8600 62 -73.8601 63 -73.8600 64 -73.8601 65 -74.6078 66 -74.6078 67 -74.0967 68 -74.0967 69 -74.5565 70 -74.5565 71 -74.5565 72 -74.5565 73 -74.7300 74 -74.7300 75 -74.7300 76 -74.7300 77 -74.8187 78 -74.8187 79 -74.8187 80 -74.8187 81 -74.6196 82 -74.6196 83 -74.6196 84 -74.6196 85 -74.5092 86 -74.5092 87 -38.0674 88 -38.0674 89 -38.4329 90 -38.4329 91 -37.2672 92 -37.2672 93 -38.2211 94 -38.2211 95 -37.6309 96 -37.6310 97 -37.6309 98 -37.6310 99 -38.0749 100 -38.0750 101 -38.0749 102 -38.0750 103 -38.2546 104 -38.2547 105 -38.2546 106 -38.2547 107 -38.2306 108 -38.2306 109 -38.2306 110 -38.2306 111 -38.4898 112 -38.4898 113 -38.4898 114 -38.4898 115 -38.2518 116 -38.2518 117 -38.2518 118 -38.2518 119 -38.1447 120 -38.1448 121 -38.1447 122 -38.1448 123 -37.9118 124 -37.9116 125 -37.9118 126 -37.9116 127 -37.9736 128 -37.9736 129 -38.0945 130 -38.0945 E-fermi : 0.2844 XC(G=0): -8.9334 alpha+bet : -8.3225 Fermi energy: 0.2844198516 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5423 2.00000 2 -27.5422 2.00000 3 -27.3807 2.00000 4 -27.3806 2.00000 5 -27.1512 2.00000 6 -27.1510 2.00000 7 -27.1425 2.00000 8 -27.1423 2.00000 9 -23.2033 2.00000 10 -23.1900 2.00000 11 -23.1423 2.00000 12 -23.1366 2.00000 13 -22.9975 2.00000 14 -22.9915 2.00000 15 -22.9260 2.00000 16 -22.9207 2.00000 17 -19.6203 2.00000 18 -19.5740 2.00000 19 -19.5415 2.00000 20 -19.5343 2.00000 21 -19.4859 2.00000 22 -19.4830 2.00000 23 -19.4633 2.00000 24 -19.4195 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15.04801 1.99867 6.27723 0.015786 0.004176 -0.030380 24.81163 5.85315 6.25431 0.015786 -0.004176 -0.030380 13.41855 5.85315 2.88857 -0.015786 -0.004176 0.030380 22.23781 3.20477 2.57840 0.005396 -0.014493 -0.008467 15.99237 3.20477 6.56448 -0.005396 -0.014493 0.008467 6.22875 4.64705 6.58740 -0.005396 0.014493 0.008467 12.47420 4.64705 2.60133 0.005396 0.014493 -0.008467 12.96443 0.00000 7.66549 -0.108536 0.000000 0.041300 5.73851 0.00000 1.52324 0.108536 0.000000 -0.041300 12.02057 0.00000 8.94960 0.004422 0.000000 0.014938 6.68237 0.00000 0.23912 -0.004422 0.000000 -0.014938 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4861297511 eV energy without entropy= -690.4861297511 energy(sigma->0) = -690.48612975 d Force = 0.4379298E-02[-0.223E-04, 0.878E-02] d Energy = 0.4294271E-02 0.850E-04 d Force = 0.2422281E+01[ 0.238E+01, 0.246E+01] d Ewald = 0.2346885E+01 0.754E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2107272E-02 (-0.1316624E+00) number of electron 559.9999994 magnetization augmentation part 35.0545998 magnetization free energy = -0.677035563407E+03 energy without entropy= -0.677035563407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2649160E-02 (-0.3192976E-02) number of electron 559.9999994 magnetization augmentation part 35.0610496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.677038212567E+03 energy without entropy= -0.677038212567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.9704381E-04 (-0.5910542E-04) number of electron 559.9999994 magnetization augmentation part 35.0622840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 1.0652 1.7999 free energy = -0.677038115523E+03 energy without entropy= -0.677038115523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2828478E-05 (-0.3417649E-04) number of electron 559.9999994 magnetization augmentation part 35.0615390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.1441 0.9573 0.9573 free energy = -0.677038112694E+03 energy without entropy= -0.677038112694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.5884693E-05 (-0.5112438E-05) number of electron 559.9999994 magnetization augmentation part 35.0615390 magnetization free energy = -0.677038118579E+03 energy without entropy= -0.677038118579E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7989 2 -34.7989 3 -34.6305 4 -34.6305 5 -34.4014 6 -34.4014 7 -34.4014 8 -34.4014 9 -38.2753 10 -38.5813 11 -38.3942 12 -38.3942 13 -38.4548 14 -38.4548 15 -38.4548 16 -38.4548 17 -94.6433 18 -94.6433 19 -94.6433 20 -94.6433 21 -94.5005 22 -94.5005 23 -94.5005 24 -94.5005 25 -93.4870 26 -93.4870 27 -92.9426 28 -92.9426 29 -92.7122 30 -92.7122 31 -92.7122 32 -92.7122 33 -74.1592 34 -74.1592 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117 -38.2376 118 -38.2376 119 -38.1453 120 -38.1454 121 -38.1453 122 -38.1454 123 -37.9118 124 -37.9116 125 -37.9118 126 -37.9116 127 -37.9844 128 -37.9844 129 -38.0913 130 -38.0913 E-fermi : 0.2707 XC(G=0): -8.9344 alpha+bet : -8.3242 Fermi energy: 0.2706988365 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5381 2.00000 2 -27.5381 2.00000 3 -27.3791 2.00000 4 -27.3790 2.00000 5 -27.1511 2.00000 6 -27.1509 2.00000 7 -27.1425 2.00000 8 -27.1423 2.00000 9 -23.2001 2.00000 10 -23.1868 2.00000 11 -23.1388 2.00000 12 -23.1331 2.00000 13 -22.9971 2.00000 14 -22.9911 2.00000 15 -22.9255 2.00000 16 -22.9203 2.00000 17 -19.6137 2.00000 18 -19.5681 2.00000 19 -19.5443 2.00000 20 -19.5315 2.00000 21 -19.4896 2.00000 22 -19.4813 2.00000 23 -19.4634 2.00000 24 -19.4194 2.00000 25 -19.4109 2.00000 26 -19.3984 2.00000 27 -19.3399 2.00000 28 -19.3333 2.00000 29 -19.2675 2.00000 30 -19.2493 2.00000 31 -19.2486 2.00000 32 -19.2194 2.00000 33 -19.1492 2.00000 34 -19.1484 2.00000 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3.20540 2.58048 0.016220 -0.015230 0.000833 15.99117 3.20540 6.56597 -0.016220 -0.015230 -0.000833 6.22810 4.64609 6.58774 -0.016220 0.015230 -0.000833 12.47489 4.64609 2.60225 0.016220 0.015230 0.000833 12.96371 0.00000 7.66583 -0.086300 0.000000 0.030255 5.73928 0.00000 1.52416 0.086300 0.000000 -0.030255 12.02016 0.00000 8.94966 -0.000430 0.000000 -0.015717 6.68283 0.00000 0.24034 0.000430 0.000000 0.015717 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4946058925 eV energy without entropy= -690.4946058925 energy(sigma->0) = -690.49460589 d Force = 0.8271501E-02[ 0.728E-02, 0.927E-02] d Energy = 0.8476141E-02-0.205E-03 d Force =-0.3827966E+00[-0.389E+00,-0.376E+00] d Ewald = 0.1163863E+01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008476 1 .order -0.008494 -0.009526 -0.007463 (g-gl).g = 0.401E-01 g.g = 0.403E-01 gl.gl = 0.526E-01 g(Force) = 0.390E-01 g(Stress)= 0.126E-02 ortho =-0.316E-03 gamma = 0.76369 trial = 0.23803 opt step = 0.95214 (harmonic = 1.09928) maximal distance =0.02827368 next E = -690.508125 (d E = -0.02200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2119148E-01 (-0.1183805E+01) number of electron 559.9999990 magnetization augmentation part 35.0398680 magnetization free energy = -0.677016921211E+03 energy without entropy= -0.677016921211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2369164E-01 (-0.2864268E-01) number of electron 559.9999990 magnetization augmentation part 35.0595029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 0.9673 free energy = -0.677040612846E+03 energy without entropy= -0.677040612846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.8756018E-03 (-0.5203927E-03) number of electron 559.9999990 magnetization augmentation part 35.0621744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 1.0626 1.8188 free energy = -0.677039737245E+03 energy without entropy= -0.677039737245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.2486061E-04 (-0.3094773E-03) number of electron 559.9999990 magnetization augmentation part 35.0594758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.1533 0.9583 0.9583 free energy = -0.677039712384E+03 energy without entropy= -0.677039712384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.4159674E-04 (-0.4578407E-04) number of electron 559.9999990 magnetization augmentation part 35.0589003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.3256 1.0887 1.0887 0.8589 free energy = -0.677039753981E+03 energy without entropy= -0.677039753981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.9797819E-05 (-0.1373958E-04) number of electron 559.9999990 magnetization augmentation part 35.0591162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 2.4349 1.0190 1.0190 1.0753 1.0753 free energy = -0.677039763779E+03 energy without entropy= -0.677039763779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.1641165E-06 (-0.1090349E-05) number of electron 559.9999990 magnetization augmentation part 35.0591162 magnetization free energy = -0.677039763614E+03 energy without entropy= -0.677039763614E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7853 2 -34.7853 3 -34.6230 4 -34.6230 5 -34.3993 6 -34.3993 7 -34.3993 8 -34.3993 9 -38.2625 10 -38.5560 11 -38.3707 12 -38.3707 13 -38.4447 14 -38.4447 15 -38.4447 16 -38.4447 17 -94.6300 18 -94.6300 19 -94.6300 20 -94.6300 21 -94.5011 22 -94.5011 23 -94.5011 24 -94.5011 25 -93.4908 26 -93.4908 27 -92.9403 28 -92.9403 29 -92.7136 30 -92.7136 31 -92.7136 32 -92.7136 33 -74.1533 34 -74.1533 35 -74.1533 36 -74.1533 37 -74.2136 38 -74.2136 39 -74.2136 40 -74.2136 41 -74.1681 42 -74.1681 43 -74.1681 44 -74.1681 45 -74.2759 46 -74.2759 47 -74.2759 48 -74.2759 49 -74.2797 50 -74.2797 51 -74.2797 52 -74.2797 53 -74.1944 54 -74.1943 55 -74.1944 56 -74.1943 57 -74.2938 58 -74.2938 59 -74.2938 60 -74.2938 61 -73.8577 62 -73.8577 63 -73.8577 64 -73.8577 65 -74.5919 66 -74.5919 67 -74.0834 68 -74.0834 69 -74.5483 70 -74.5483 71 -74.5483 72 -74.5483 73 -74.7386 74 -74.7386 75 -74.7386 76 -74.7386 77 -74.7953 78 -74.7953 79 -74.7953 80 -74.7953 81 -74.6211 82 -74.6211 83 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0.003 0.001 0.001 -0.005 0.000 -0.002 -0.011 0.000 0.002 0.013 0.000 0.000 -0.001 0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3151534 Edisp (eV): -13.46785 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1220.77208 1220.77208 1220.77208 Ewald -6045.37923 -8601.45394 -7373.38447 -0.00000 0.00000 406.28028 Hartree 5334.55720 3704.20409 4251.95267 -0.00004 -0.00001 248.09259 E(xc) -2512.82126 -2517.05609 -2513.32049 0.00024 0.00003 1.50377 Local -7665.11269 -3678.55194 -5226.02743 0.00195 0.00006 -619.85775 n-local -693.96955 -703.07053 -692.91167 0.00542 -0.00042 -1.97506 augment 157.35626 169.93364 154.45337 0.00008 0.00029 -1.26153 Kinetic 10216.75014 10419.91058 10192.14814 0.00363 -0.00065 -33.69493 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.27763 -14.88471 -13.74046 0.00000 0.00000 0.37865 ------------------------------------------------------------------------------------- Total -1.12468 -0.19683 -0.05826 0.00000 0.00000 -0.53398 in kB -1.27394 -0.22295 -0.06600 0.00000 0.00000 -0.60484 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1414.46 direct lattice vectors reciprocal lattice vectors 19.522886230 0.000000000 -0.036628449 0.051230471 -0.063690209 0.004549790 9.761443115 7.850500210 -0.018314224 0.000000000 0.127380418 0.000000000 -0.819755920 0.000000000 9.230422412 0.000203294 0.000000000 0.108355458 length of vectors 19.522920590 12.526630059 9.266752272 0.081863939 0.127380418 0.108355649 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.24397 0.014920 -0.000000 0.108595 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5076171768 eV energy without entropy= -690.5076171768 energy(sigma->0) = -690.50761718 d Force = 0.1278908E-01[ 0.375E-02, 0.218E-01] d Energy = 0.1301128E-01-0.222E-03 d Force =-0.1228494E+01[-0.129E+01,-0.117E+01] d Ewald = 0.3410788E+01-0.464E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.5138565E-03 (-0.2072030E+00) number of electron 559.9999988 magnetization augmentation part 35.0546962 magnetization free energy = -0.677040277635E+03 energy without entropy= -0.677040277635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4351245E-02 (-0.5225663E-02) number of electron 559.9999988 magnetization augmentation part 35.0645425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 1.0417 free energy = -0.677044628880E+03 energy without entropy= -0.677044628880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.2136902E-03 (-0.1069882E-03) number of electron 559.9999988 magnetization augmentation part 35.0669172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 1.0629 1.7672 free energy = -0.677044415190E+03 energy without entropy= -0.677044415190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1480355E-04 (-0.5511933E-04) number of electron 559.9999988 magnetization augmentation part 35.0664272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.0901 1.0178 1.0178 free energy = -0.677044400387E+03 energy without entropy= -0.677044400387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.7112292E-05 (-0.7793971E-05) number of electron 559.9999988 magnetization augmentation part 35.0664272 magnetization free energy = -0.677044407499E+03 energy without entropy= -0.677044407499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.039820 2.92539 0.00000 8.30547 -0.025365 -0.000000 0.058058 15.77575 0.00000 0.88890 0.025365 -0.000000 -0.058058 22.64513 4.91826 7.77308 0.021932 0.008051 -0.028875 15.57598 4.91826 1.38639 -0.021932 0.008051 0.028875 5.81600 2.93175 1.40384 -0.021932 -0.008051 0.028875 12.88515 2.93175 7.79053 0.021932 -0.008051 -0.028875 9.35057 0.00000 4.59718 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.47058 3.92501 4.60591 0.000000 -0.000000 -0.000000 14.23056 3.92501 4.58846 0.000000 -0.000000 -0.000000 19.36487 3.98677 2.27404 -0.013068 -0.005111 0.019903 18.85624 3.98677 6.88543 0.013068 -0.005111 -0.019903 9.09626 3.86324 6.90288 0.013068 0.005111 -0.019903 9.60489 3.86324 2.29149 -0.013068 0.005111 0.019903 21.02175 5.23556 4.72108 -0.009700 -0.043384 -0.045259 17.19935 5.23556 4.43839 0.009700 -0.043384 0.045259 7.43937 2.61445 4.45584 0.009700 0.043384 0.045259 11.26177 2.61445 4.73853 -0.009700 0.043384 -0.045259 16.80129 2.68945 9.15043 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3.74864 3.85988 -0.002426 0.042530 0.011841 20.38512 5.07883 6.03693 0.037507 -0.002509 0.021725 17.83599 5.07883 3.12255 -0.037507 -0.002509 -0.021725 8.07601 2.77118 3.14000 -0.037507 0.002509 -0.021725 10.62514 2.77118 6.05437 0.037507 0.002509 0.021725 20.59910 6.51128 4.07941 -0.019399 0.013800 -0.051898 17.62200 6.51128 5.08006 0.019399 0.013800 0.051898 7.86202 1.33874 5.09751 0.019399 -0.013800 0.051898 10.83912 1.33874 4.09686 -0.019399 -0.013800 -0.051898 20.05772 1.43357 8.59691 0.032414 0.055000 0.106691 18.16338 1.43357 0.56257 -0.032414 0.055000 -0.106691 8.40340 6.41644 0.58002 -0.032414 -0.055000 -0.106691 10.29774 6.41644 8.61435 0.032414 -0.055000 0.106691 20.88409 2.84269 1.38365 0.003401 -0.008823 0.048101 17.33702 2.84269 7.77582 -0.003401 -0.008823 -0.048101 7.57704 5.00733 7.79327 -0.003401 0.008823 -0.048101 11.12411 5.00733 1.40110 0.003401 0.008823 0.048101 22.50066 5.30786 4.89284 -0.013032 0.026331 -0.027079 15.72045 5.30786 4.26664 0.013032 0.026331 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-0.015254 19.84363 1.67514 6.77493 -0.039816 0.000189 -0.043260 18.37748 1.67514 2.38455 0.039816 0.000189 0.043260 8.61750 6.17487 2.40199 0.039816 -0.000189 0.043260 10.08365 6.17487 6.79238 -0.039816 -0.000189 -0.043260 3.65204 1.99690 2.91696 -0.004732 -0.010699 0.031712 15.04910 1.99690 6.27741 0.004732 -0.010699 -0.031712 24.80908 5.85311 6.25996 0.004732 0.010699 -0.031712 13.41202 5.85311 2.89951 -0.004732 0.010699 0.031712 22.23702 3.20775 2.58836 0.013384 -0.010871 0.008826 15.98409 3.20775 6.57111 -0.013384 -0.010871 -0.008826 6.22411 4.64226 6.58856 -0.013384 0.010871 -0.008826 12.47704 4.64226 2.60581 0.013384 0.010871 0.008826 12.95908 0.00000 7.66663 0.019807 -0.000000 -0.011648 5.74207 0.00000 1.52774 -0.019807 -0.000000 0.011648 12.01691 0.00000 8.94823 -0.013673 -0.000000 -0.034844 6.68423 0.00000 0.24614 0.013673 -0.000000 0.034844 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5182145229 eV energy without entropy= -690.5182145229 energy(sigma->0) = -690.51821452 d Force = 0.1055198E-01[ 0.800E-02, 0.131E-01] d Energy = 0.1059735E-01-0.454E-04 d Force =-0.2788020E+01[-0.280E+01,-0.277E+01] d Ewald =-0.4113774E+00-0.238E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010597 1 .order -0.010606 -0.013202 -0.008009 (g-gl).g = 0.502E-01 g.g = 0.561E-01 gl.gl = 0.403E-01 g(Force) = 0.554E-01 g(Stress)= 0.697E-03 ortho = 0.505E-02 gamma = 1.24601 trial = 0.21159 opt step = 0.53794 (harmonic = 0.53794) maximal distance =0.01882961 next E = -690.524399 (d E = -0.01678) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1295544E-01 (-0.4924332E+00) number of electron 559.9999985 magnetization augmentation part 35.0597428 magnetization free energy = -0.677031444945E+03 energy without entropy= -0.677031444945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1034498E-01 (-0.1240275E-01) number of electron 559.9999985 magnetization augmentation part 35.0749921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 1.0465 free energy = -0.677041789925E+03 energy without entropy= -0.677041789925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.4983401E-03 (-0.2486481E-03) number of electron 559.9999985 magnetization augmentation part 35.0784071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 1.0586 1.7892 free energy = -0.677041291585E+03 energy without entropy= -0.677041291585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2852145E-04 (-0.1302946E-03) number of electron 559.9999985 magnetization augmentation part 35.0775593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.1077 1.0217 1.0217 free energy = -0.677041263064E+03 energy without entropy= -0.677041263064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1473142E-04 (-0.1879198E-04) number of electron 559.9999985 magnetization augmentation part 35.0766112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.3821 1.1485 1.1485 0.8434 free energy = -0.677041277795E+03 energy without entropy= -0.677041277795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.6850023E-05 (-0.4465466E-05) number of electron 559.9999985 magnetization augmentation part 35.0766112 magnetization free energy = -0.677041284645E+03 energy without entropy= -0.677041284645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7616 2 -34.7616 3 -34.6253 4 -34.6253 5 -34.3927 6 -34.3927 7 -34.3927 8 -34.3927 9 -38.2418 10 -38.5991 11 -38.3508 12 -38.3508 13 -38.4325 14 -38.4325 15 -38.4325 16 -38.4325 17 -94.6213 18 -94.6214 19 -94.6213 20 -94.6214 21 -94.4945 22 -94.4945 23 -94.4945 24 -94.4945 25 -93.4778 26 -93.4778 27 -92.9442 28 -92.9442 29 -92.6955 30 -92.6955 31 -92.6955 32 -92.6955 33 -74.1520 34 -74.1520 35 -74.1520 36 -74.1520 37 -74.2192 38 -74.2192 39 -74.2192 40 -74.2192 41 -74.1605 42 -74.1605 43 -74.1605 44 -74.1605 45 -74.2617 46 -74.2617 47 -74.2617 48 -74.2617 49 -74.3208 50 -74.3208 51 -74.3208 52 -74.3208 53 -74.1386 54 -74.1386 55 -74.1386 56 -74.1386 57 -74.2723 58 -74.2723 59 -74.2723 60 -74.2723 61 -73.8540 62 -73.8541 63 -73.8540 64 -73.8541 65 -74.6049 66 -74.6049 67 -74.0774 68 -74.0774 69 -74.5540 70 -74.5540 71 -74.5540 72 -74.5540 73 -74.7317 74 -74.7317 75 -74.7317 76 -74.7317 77 -74.8026 78 -74.8026 79 -74.8026 80 -74.8026 81 -74.6152 82 -74.6152 83 -74.6152 84 -74.6152 85 -74.5438 86 -74.5438 87 -38.0968 88 -38.0968 89 -38.4192 90 -38.4192 91 -37.2668 92 -37.2668 93 -38.1935 94 -38.1935 95 -37.6853 96 -37.6855 97 -37.6853 98 -37.6855 99 -38.0266 100 -38.0266 101 -38.0266 102 -38.0266 103 -38.2635 104 -38.2636 105 -38.2635 106 -38.2636 107 -38.2282 108 -38.2282 109 -38.2282 110 -38.2282 111 -38.4999 112 -38.4999 113 -38.4999 114 -38.4999 115 -38.2270 116 -38.2270 117 -38.2270 118 -38.2270 119 -38.1462 120 -38.1463 121 -38.1462 122 -38.1463 123 -37.9252 124 -37.9250 125 -37.9252 126 -37.9250 127 -38.0568 128 -38.0568 129 -38.1425 130 -38.1425 E-fermi : 0.3024 XC(G=0): -8.9407 alpha+bet : -8.3362 Fermi energy: 0.3024189572 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5021 2.00000 2 -27.5021 2.00000 3 -27.3744 2.00000 4 -27.3744 2.00000 5 -27.1423 2.00000 6 -27.1421 2.00000 7 -27.1343 2.00000 8 -27.1340 2.00000 9 -23.1846 2.00000 10 -23.1714 2.00000 11 -23.1211 2.00000 12 -23.1156 2.00000 13 -23.0071 2.00000 14 -23.0010 2.00000 15 -22.9353 2.00000 16 -22.9300 2.00000 17 -19.6115 2.00000 18 -19.5685 2.00000 19 -19.5511 2.00000 20 -19.5334 2.00000 21 -19.5004 2.00000 22 -19.4866 2.00000 23 -19.4653 2.00000 24 -19.4260 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20.59329 6.50859 4.08006 -0.029871 0.040716 -0.062088 17.62024 6.50859 5.08297 0.029871 0.040716 0.062088 7.86252 1.34067 5.09908 0.029871 -0.040716 0.062088 10.83557 1.34067 4.09617 -0.029871 -0.040716 -0.062088 20.05575 1.43500 8.59851 -0.008375 -0.070054 0.055882 18.15779 1.43500 0.56452 0.008375 -0.070054 -0.055882 8.40006 6.41426 0.58063 0.008375 0.070054 -0.055882 10.29802 6.41426 8.61463 -0.008375 0.070054 0.055882 20.87894 2.84165 1.38766 0.049953 -0.037117 -0.038860 17.33460 2.84165 7.77538 -0.049953 -0.037117 0.038860 7.57687 5.00762 7.79149 -0.049953 0.037117 0.038860 11.12121 5.00762 1.40377 0.049953 0.037117 -0.038860 22.49568 5.30633 4.89068 -0.045567 0.024394 -0.007842 15.71786 5.30633 4.27236 0.045567 0.024394 0.007842 5.96013 2.54293 4.28847 0.045567 -0.024394 0.007842 12.73795 2.54293 4.90679 -0.045567 -0.024394 -0.007842 3.36481 2.60852 0.04295 0.011341 0.003633 0.038354 15.33328 2.60852 9.15231 -0.011341 0.003633 -0.038354 25.09100 5.24074 9.13620 -0.011341 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-0.041669 -0.011490 -0.015433 24.87459 4.87461 6.14032 -0.041669 0.011490 -0.015433 13.33895 4.87461 3.02271 0.041669 0.011490 0.015433 12.00995 0.00000 7.96487 -0.033159 0.000000 -0.021027 6.68813 0.00000 1.23039 0.033159 0.000000 0.021027 1.80381 0.00000 2.05033 0.073477 0.000000 0.007903 16.89427 0.00000 7.14492 -0.073477 0.000000 -0.007903 0.42272 0.00000 2.77311 0.057838 0.000000 -0.028630 18.27536 0.00000 6.42215 -0.057838 0.000000 0.028630 10.73833 0.00000 7.01881 -0.040608 0.000000 0.009703 7.95975 0.00000 2.17645 0.040608 0.000000 -0.009703 9.20487 0.00000 7.27505 0.093724 0.000000 -0.071421 9.49321 0.00000 1.92021 -0.093724 0.000000 0.071421 4.04363 2.30919 6.59445 0.046551 0.037401 0.080251 14.65446 2.30919 2.60081 -0.046551 0.037401 -0.080251 24.41218 5.54008 2.58469 -0.046551 -0.037401 -0.080251 13.80135 5.54008 6.57834 0.046551 -0.037401 0.080251 2.90503 1.90901 5.54262 0.047329 0.038938 0.052135 15.79305 1.90901 3.65264 -0.047329 0.038938 -0.052135 25.55078 5.94025 3.63653 -0.047329 -0.038938 -0.052135 12.66276 5.94025 5.52651 0.047329 -0.038938 0.052135 20.69401 5.54052 0.68859 0.001933 -0.050711 -0.071182 17.51952 5.54052 8.47445 -0.001933 -0.050711 0.071182 7.76180 2.30874 8.49056 -0.001933 0.050711 0.071182 10.93629 2.30874 0.70470 0.001933 0.050711 -0.071182 20.57592 6.16766 2.10316 -0.024491 -0.038019 -0.008204 17.63761 6.16766 7.05988 0.024491 -0.038019 0.008204 7.87989 1.68160 7.07599 0.024491 0.038019 0.008204 10.81820 1.68160 2.11927 -0.024491 0.038019 -0.008204 20.03095 2.12726 5.27020 0.099624 0.044774 -0.060937 18.18259 2.12726 3.89284 -0.099624 0.044774 0.060937 8.42486 5.72200 3.90895 -0.099624 -0.044774 0.060937 10.27322 5.72200 5.28631 0.099624 -0.044774 -0.060937 19.85139 1.67727 6.77431 -0.036067 -0.021686 -0.012525 18.36214 1.67727 2.38872 0.036067 -0.021686 0.012525 8.60442 6.17199 2.40484 0.036067 0.021686 0.012525 10.09367 6.17199 6.79042 -0.036067 0.021686 -0.012525 3.65047 1.99628 2.91901 -0.003637 -0.027869 0.027367 15.04761 1.99628 6.27625 0.003637 -0.027869 -0.027367 24.80534 5.85298 6.26014 0.003637 0.027869 -0.027367 13.40820 5.85298 2.90290 -0.003637 0.027869 0.027367 22.23486 3.20847 2.59090 -0.042039 -0.000151 -0.021972 15.97867 3.20847 6.57213 0.042039 -0.000151 0.021972 6.22094 4.64079 6.58824 0.042039 0.000151 0.021972 12.47714 4.64079 2.60702 -0.042039 0.000151 -0.021972 12.95526 0.00000 7.66628 0.082542 0.000000 -0.026122 5.74282 0.00000 1.52898 -0.082542 0.000000 0.026122 12.01377 0.00000 8.94577 -0.012034 0.000000 0.080394 6.68431 0.00000 0.24948 0.012034 0.000000 -0.080394 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5242356505 eV energy without entropy= -690.5242356505 energy(sigma->0) = -690.52423565 d Force = 0.6079319E-02[-0.174E-03, 0.123E-01] d Energy = 0.6021128E-02 0.582E-04 d Force =-0.4366302E+01[-0.441E+01,-0.433E+01] d Ewald =-0.6991403E+00-0.367E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2629759E-03 (-0.3370642E+00) number of electron 559.9999984 magnetization augmentation part 35.0757183 magnetization free energy = -0.677041540771E+03 energy without entropy= -0.677041540771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.7013540E-02 (-0.8063495E-02) number of electron 559.9999984 magnetization augmentation part 35.0784411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 0.8797 free energy = -0.677048554311E+03 energy without entropy= -0.677048554311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.2084306E-03 (-0.1512218E-03) number of electron 559.9999984 magnetization augmentation part 35.0785660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 1.0306 1.7822 free energy = -0.677048345880E+03 energy without entropy= -0.677048345880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6304050E-05 (-0.1018840E-03) number of electron 559.9999984 magnetization augmentation part 35.0782887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.1957 0.9487 0.9487 free energy = -0.677048339576E+03 energy without entropy= -0.677048339576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.4868205E-05 (-0.1499515E-04) number of electron 559.9999984 magnetization augmentation part 35.0782684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.4696 1.0752 1.0752 0.8284 free energy = -0.677048344444E+03 energy without entropy= -0.677048344444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.2668254E-05 (-0.5511222E-05) number of electron 559.9999984 magnetization augmentation part 35.0782684 magnetization free energy = -0.677048347113E+03 energy without entropy= -0.677048347113E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7536 2 -34.7536 3 -34.6243 4 -34.6243 5 -34.3940 6 -34.3940 7 -34.3940 8 -34.3940 9 -38.2285 10 -38.5996 11 -38.3518 12 -38.3518 13 -38.4342 14 -38.4342 15 -38.4342 16 -38.4342 17 -94.6215 18 -94.6215 19 -94.6215 20 -94.6215 21 -94.4924 22 -94.4924 23 -94.4924 24 -94.4924 25 -93.4803 26 -93.4803 27 -92.9373 28 -92.9373 29 -92.6944 30 -92.6944 31 -92.6944 32 -92.6944 33 -74.1496 34 -74.1496 35 -74.1496 36 -74.1496 37 -74.2219 38 -74.2219 39 -74.2219 40 -74.2219 41 -74.1611 42 -74.1611 43 -74.1611 44 -74.1611 45 -74.2523 46 -74.2523 47 -74.2523 48 -74.2523 49 -74.3144 50 -74.3144 51 -74.3144 52 -74.3144 53 -74.1379 54 -74.1379 55 -74.1379 56 -74.1379 57 -74.2750 58 -74.2750 59 -74.2750 60 -74.2750 61 -73.8580 62 -73.8580 63 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2.00000 152 -4.6913 2.00000 153 -4.5904 2.00000 154 -4.5857 2.00000 155 -4.5286 2.00000 156 -4.4535 2.00000 157 -4.4185 2.00000 158 -4.2901 2.00000 159 -4.2410 2.00000 160 -4.2396 2.00000 161 -4.2177 2.00000 162 -4.1509 2.00000 163 -4.1226 2.00000 164 -4.0614 2.00000 165 -4.0521 2.00000 166 -3.9874 2.00000 167 -3.9644 2.00000 168 -3.9627 2.00000 169 -3.5259 2.00000 170 -3.5196 2.00000 171 -3.4938 2.00000 172 -3.4157 2.00000 173 -3.3958 2.00000 174 -3.3549 2.00000 175 -3.3201 2.00000 176 -3.2275 2.00000 177 -3.2001 2.00000 178 -3.1976 2.00000 179 -3.1293 2.00000 180 -3.0392 2.00000 181 -3.0341 2.00000 182 -3.0291 2.00000 183 -2.9997 2.00000 184 -2.9669 2.00000 185 -2.9082 2.00000 186 -2.9030 2.00000 187 -2.8848 2.00000 188 -2.8802 2.00000 189 -2.8637 2.00000 190 -2.8186 2.00000 191 -2.7530 2.00000 192 -2.7409 2.00000 193 -2.7006 2.00000 194 -2.6563 2.00000 195 -2.6473 2.00000 196 -2.6424 2.00000 197 -2.6220 2.00000 198 -2.5602 2.00000 199 -2.5601 2.00000 200 -2.5206 2.00000 201 -2.4996 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0.110410 6.68464 0.00000 0.25167 0.010549 0.000000 -0.110410 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5340596592 eV energy without entropy= -690.5340596592 energy(sigma->0) = -690.53405966 d Force = 0.9253832E-02[ 0.786E-02, 0.106E-01] d Energy = 0.9824009E-02-0.570E-03 d Force =-0.9441824E+00[-0.948E+00,-0.940E+00] d Ewald =-0.6099693E+00-0.334E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009824 1 .order -0.009767 -0.011171 -0.008362 (g-gl).g = 0.535E-01 g.g = 0.414E-01 gl.gl = 0.561E-01 g(Force) = 0.390E-01 g(Stress)= 0.248E-02 ortho =-0.115E-02 gamma = 0.95460 trial = 0.27686 opt step = 0.87193 (harmonic = 1.10116) maximal distance =0.02761732 next E = -690.543615 (d E = -0.01938) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2554167E-01 (-0.1556669E+01) number of electron 559.9999980 magnetization augmentation part 35.0775430 magnetization free energy = -0.677022802779E+03 energy without entropy= -0.677022802779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3222503E-01 (-0.3708173E-01) number of electron 559.9999980 magnetization augmentation part 35.0840688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 0.8779 free energy = -0.677055027806E+03 energy without entropy= -0.677055027806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.9940352E-03 (-0.6919429E-03) number of electron 559.9999980 magnetization augmentation part 35.0835170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 1.0349 1.7694 free energy = -0.677054033770E+03 energy without entropy= -0.677054033770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6068424E-04 (-0.4597824E-03) number of electron 559.9999980 magnetization augmentation part 35.0824717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 2.1954 0.9543 0.9543 free energy = -0.677053973086E+03 energy without entropy= -0.677053973086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2351981E-04 (-0.6851916E-04) number of electron 559.9999980 magnetization augmentation part 35.0824851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.4654 1.0745 1.0745 0.8304 free energy = -0.677053996606E+03 energy without entropy= -0.677053996606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1164585E-04 (-0.2437215E-04) number of electron 559.9999980 magnetization augmentation part 35.0822380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.4833 1.0572 1.0572 1.0023 1.0023 free energy = -0.677054008252E+03 energy without entropy= -0.677054008252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6432 total energy-change (2. order) : 0.5481357E-05 (-0.2036632E-05) number of electron 559.9999980 magnetization augmentation part 35.0822380 magnetization free energy = -0.677054002770E+03 energy without entropy= -0.677054002770E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7383 2 -34.7383 3 -34.6217 4 -34.6217 5 -34.3987 6 -34.3987 7 -34.3987 8 -34.3987 9 -38.2012 10 -38.5962 11 -38.3556 12 -38.3556 13 -38.4376 14 -38.4376 15 -38.4376 16 -38.4376 17 -94.6223 18 -94.6224 19 -94.6223 20 -94.6224 21 -94.4876 22 -94.4876 23 -94.4876 24 -94.4876 25 -93.4857 26 -93.4857 27 -92.9214 28 -92.9214 29 -92.6930 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-------------------------------------------------------------------------------------- Alpha Z 1222.09960 1222.09960 1222.09960 Ewald -6018.97895 -8596.89436 -7401.28021 -0.00000 0.00000 404.12184 Hartree 5351.37478 3701.27694 4244.24500 -0.00005 0.00004 244.28054 E(xc) -2513.23155 -2517.43633 -2513.85453 0.00024 0.00003 1.45591 Local -7706.07187 -3680.49164 -5193.78660 0.00194 0.00002 -612.39590 n-local -694.79160 -703.57622 -694.32641 0.00523 -0.00031 -1.96310 augment 157.27933 170.15001 154.68471 0.00018 0.00047 -1.31355 Kinetic 10216.08055 10421.68450 10198.03454 0.00353 -0.00064 -33.58694 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.32670 -14.86194 -13.74966 0.00000 0.00000 0.34308 ------------------------------------------------------------------------------------- Total 0.43357 1.95055 2.06645 0.00000 0.00000 0.94187 in kB 0.49165 2.21182 2.34324 0.00000 0.00000 1.06803 external pressure = 1.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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-0.026060 24.79839 5.85783 6.26761 0.002834 0.025702 -0.026060 13.39950 5.85783 2.91695 -0.002834 0.025702 0.026060 22.22905 3.21250 2.60283 -0.022113 -0.012493 -0.009927 15.96884 3.21250 6.58174 0.022113 -0.012493 0.009927 6.21651 4.64023 6.59202 0.022113 0.012493 0.009927 12.47673 4.64023 2.61311 -0.022113 0.012493 -0.009927 12.95137 0.00000 7.66998 0.074833 0.000000 -0.010537 5.74187 0.00000 1.53515 -0.074833 0.000000 0.010537 12.00791 0.00000 8.94876 -0.007477 0.000000 0.175418 6.68533 0.00000 0.25637 0.007477 0.000000 -0.175418 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5455279792 eV energy without entropy= -690.5455279792 energy(sigma->0) = -690.54552798 d Force = 0.1043548E-01[ 0.397E-02, 0.169E-01] d Energy = 0.1146832E-01-0.103E-02 d Force =-0.2062392E+01[-0.208E+01,-0.204E+01] d Ewald =-0.1343676E+01-0.719E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9368065E-02 (-0.6253390E+00) number of electron 559.9999982 magnetization augmentation part 35.0787873 magnetization free energy = -0.677063376317E+03 energy without entropy= -0.677063376317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1290502E-01 (-0.1565181E-01) number of electron 559.9999981 magnetization augmentation part 35.0667835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9876 0.9876 free energy = -0.677076281339E+03 energy without entropy= -0.677076281339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.8007627E-03 (-0.3600796E-03) number of electron 559.9999981 magnetization augmentation part 35.0628532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 1.0820 1.6802 free energy = -0.677075480576E+03 energy without entropy= -0.677075480576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1263495E-03 (-0.1763513E-03) number of electron 559.9999981 magnetization augmentation part 35.0630506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.1387 1.0087 1.0087 free energy = -0.677075354227E+03 energy without entropy= -0.677075354227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.3916874E-05 (-0.2519256E-04) number of electron 559.9999981 magnetization augmentation part 35.0639484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.4245 1.1237 1.1237 0.8390 free energy = -0.677075358143E+03 energy without entropy= -0.677075358143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4368994E-05 (-0.8638286E-05) number of electron 559.9999981 magnetization augmentation part 35.0639484 magnetization free energy = -0.677075362512E+03 energy without entropy= -0.677075362512E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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----------------------------------------------------------------------------------- 13.35176 0.00000 3.99816 -0.019768 0.000000 -0.012787 5.34170 0.00000 5.21546 0.019768 0.000000 0.012787 2.93730 0.00000 8.33462 -0.000932 0.000000 0.023682 15.75616 0.00000 0.87900 0.000932 0.000000 -0.023682 22.62706 4.94036 7.78726 0.005128 -0.017837 -0.003091 15.56790 4.94036 1.41265 -0.005128 -0.017837 0.003091 5.81716 2.91566 1.41951 -0.005128 0.017837 0.003091 12.87631 2.91566 7.79412 0.005128 0.017837 -0.003091 9.34673 0.00000 4.60681 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47136 3.92801 4.61024 0.000000 0.000000 -0.000000 14.22211 3.92801 4.60339 0.000000 0.000000 -0.000000 19.34477 3.98597 2.28804 -0.020716 -0.032881 0.048657 18.85019 3.98597 6.91188 0.020716 -0.032881 -0.048657 9.09945 3.87005 6.91873 0.020716 0.032881 -0.048657 9.59402 3.87005 2.29490 -0.020716 0.032881 0.048657 20.99954 5.23452 4.73653 0.016782 -0.023968 -0.052579 17.19542 5.23452 4.46339 -0.016782 -0.023968 0.052579 7.44467 2.62150 4.47024 -0.016782 0.023968 0.052579 11.24879 2.62150 4.74338 0.016782 0.023968 -0.052579 16.78892 2.68886 9.16128 -0.004176 -0.009945 0.043676 21.40604 2.68886 0.03864 0.004176 -0.009945 -0.043676 11.65530 5.16716 0.04549 0.004176 0.009945 -0.043676 7.03817 5.16716 9.16813 -0.004176 0.009945 0.043676 3.94339 0.00000 2.32907 -0.044791 0.000000 -0.027303 14.75008 0.00000 6.88456 0.044791 0.000000 0.027303 2.07373 0.00000 5.25403 0.017098 0.000000 0.040188 16.61973 0.00000 3.95959 -0.017098 0.000000 -0.040188 23.01552 6.07793 1.39628 -0.000069 -0.003335 -0.007947 15.17944 6.07793 7.80363 0.000069 -0.003335 0.007947 5.42870 1.77809 7.81049 0.000069 0.003335 0.007947 13.26477 1.77809 1.40314 -0.000069 0.003335 -0.007947 20.13777 3.85748 8.46558 0.026588 0.038431 -0.003972 18.05719 3.85748 0.73434 -0.026588 0.038431 0.003972 8.30645 3.99854 0.74119 -0.026588 -0.038431 0.003972 10.38702 3.99854 8.47243 0.026588 -0.038431 -0.003972 20.63582 4.09321 3.86491 -0.015380 0.025266 0.065889 17.55914 4.09321 5.33501 0.015380 0.025266 -0.065889 7.80840 3.76281 5.34186 0.015380 -0.025266 -0.065889 10.88507 3.76281 3.87176 -0.015380 -0.025266 0.065889 20.37085 5.08797 6.05944 0.069604 -0.032589 -0.053417 17.82411 5.08797 3.14048 -0.069604 -0.032589 0.053417 8.07336 2.76806 3.14733 -0.069604 0.032589 0.053417 10.62010 2.76806 6.06629 0.069604 0.032589 -0.053417 20.57509 6.50803 4.09099 -0.024584 -0.010358 -0.034690 17.61986 6.50803 5.10893 0.024584 -0.010358 0.034690 7.86912 1.34799 5.11578 0.024584 0.010358 0.034690 10.82435 1.34799 4.09784 -0.024584 0.010358 -0.034690 20.05463 1.43598 8.62371 0.045698 -0.019061 0.070932 18.14033 1.43598 0.57621 -0.045698 -0.019061 -0.070932 8.38958 6.42004 0.58306 -0.045698 0.019061 -0.070932 10.30389 6.42004 8.63056 0.045698 0.019061 0.070932 20.86736 2.83874 1.41137 0.021138 -0.004733 0.132358 17.32760 2.83874 7.78855 -0.021138 -0.004733 -0.132358 7.57685 5.01728 7.79540 -0.021138 0.004733 -0.132358 11.11661 5.01728 1.41822 0.021138 0.004733 0.132358 22.47998 5.30883 4.89678 -0.021521 0.022681 0.009246 15.71498 5.30883 4.30314 0.021521 0.022681 -0.009246 5.96423 2.54719 4.30999 0.021521 -0.022681 -0.009246 12.72923 2.54719 4.90363 -0.021521 -0.022681 0.009246 3.36941 2.61298 0.04930 -0.030677 0.026306 0.039576 15.32406 2.61298 9.16432 0.030677 0.026306 -0.039576 25.07480 5.24305 9.15747 0.030677 -0.026306 -0.039576 13.12016 5.24305 0.04245 -0.030677 -0.026306 0.039576 0.83305 0.00000 1.89015 -0.006843 0.000000 0.008367 17.86042 0.00000 7.32347 0.006843 0.000000 -0.008367 9.85759 0.00000 6.55346 0.021072 0.000000 -0.051721 8.83588 0.00000 2.66017 -0.021072 0.000000 0.051721 3.42437 2.68913 5.89359 0.010701 0.038497 0.046299 15.26910 2.68913 3.32003 -0.010701 0.038497 -0.046299 25.01985 5.16690 3.31318 -0.010701 -0.038497 -0.046299 13.17511 5.16690 5.88674 0.010701 -0.038497 0.046299 20.02912 5.73872 1.40233 0.024441 -0.011874 -0.024932 18.16584 5.73872 7.79759 -0.024441 -0.011874 0.024932 8.41510 2.11730 7.80444 -0.024441 0.011874 0.024932 10.27837 2.11730 1.40918 0.024441 0.011874 -0.024932 19.46725 2.20761 6.06274 0.022534 -0.027921 0.005844 18.72771 2.20761 3.13717 -0.022534 -0.027921 -0.005844 8.97696 5.64841 3.14403 -0.022534 0.027921 -0.005844 9.71650 5.64841 6.06960 0.022534 0.027921 0.005844 3.58728 2.97533 3.04281 -0.030227 -0.016576 -0.012549 15.10619 2.97533 6.17081 0.030227 -0.016576 0.012549 24.85693 4.88069 6.16396 0.030227 0.016576 0.012549 13.33802 4.88069 3.03596 -0.030227 0.016576 -0.012549 12.00595 0.00000 7.97342 0.020492 0.000000 0.060556 6.68751 0.00000 1.24021 -0.020492 0.000000 -0.060556 1.80494 0.00000 2.05825 -0.078997 0.000000 -0.023899 16.88852 0.00000 7.15538 0.078997 0.000000 0.023899 0.41609 0.00000 2.76842 0.004655 0.000000 0.055371 18.27737 0.00000 6.44521 -0.004655 0.000000 -0.055371 10.74421 0.00000 7.01168 -0.047863 0.000000 0.034001 7.94926 0.00000 2.20195 0.047863 0.000000 -0.034001 9.21631 0.00000 7.28149 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2.14742 3.91111 -0.047767 0.053125 0.059969 8.38784 5.70860 3.91796 -0.047767 -0.053125 0.059969 10.30563 5.70860 5.29566 0.047767 -0.053125 -0.059969 19.88247 1.68351 6.78748 -0.050287 -0.031586 0.002026 18.31249 1.68351 2.41244 0.050287 -0.031586 -0.002026 8.56174 6.17251 2.41929 0.050287 0.031586 -0.002026 10.13172 6.17251 6.79433 -0.050287 0.031586 0.002026 3.64639 1.99443 2.93208 -0.003290 0.001984 0.028259 15.04708 1.99443 6.28154 0.003290 0.001984 -0.028259 24.79782 5.86159 6.27469 0.003290 -0.001984 -0.028259 13.39713 5.86159 2.92523 -0.003290 -0.001984 0.028259 22.22795 3.21466 2.61065 0.019033 -0.024137 0.015184 15.96701 3.21466 6.58927 -0.019033 -0.024137 -0.015184 6.21627 4.64136 6.59612 -0.019033 0.024137 -0.015184 12.47720 4.64136 2.61750 0.019033 0.024137 0.015184 12.95270 0.00000 7.67480 0.042493 0.000000 -0.000518 5.74077 0.00000 1.53882 -0.042493 0.000000 0.000518 12.00721 0.00000 8.95657 -0.005418 0.000000 -0.019737 6.68625 0.00000 0.25705 0.005418 0.000000 0.019737 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5616334947 eV energy without entropy= -690.5616334947 energy(sigma->0) = -690.56163349 d Force = 0.1491317E-01[ 0.808E-02, 0.217E-01] d Energy = 0.1610552E-01-0.119E-02 d Force = 0.3675760E+01[ 0.364E+01, 0.371E+01] d Ewald =-0.1967251E+00 0.387E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016106 1 .order -0.016032 -0.023577 -0.008487 (g-gl).g = 0.416E-01 g.g = 0.610E-01 gl.gl = 0.414E-01 g(Force) = 0.572E-01 g(Stress)= 0.372E-02 ortho = 0.835E-02 gamma = 1.00354 trial = 0.34003 opt step = 0.52306 (harmonic = 0.53128) maximal distance =0.01725999 next E = -690.563929 (d E = -0.01840) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1880202E-02 (-0.1811989E+00) number of electron 559.9999983 magnetization augmentation part 35.0623785 magnetization free energy = -0.677077238345E+03 energy without entropy= -0.677077238345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.3752719E-02 (-0.4549254E-02) number of electron 559.9999983 magnetization augmentation part 35.0560624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9983 0.9983 free energy = -0.677080991065E+03 energy without entropy= -0.677080991065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.2233987E-03 (-0.1043970E-03) number of electron 559.9999983 magnetization augmentation part 35.0542301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 1.0751 1.7013 free energy = -0.677080767666E+03 energy without entropy= -0.677080767666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3324322E-04 (-0.5002331E-04) number of electron 559.9999983 magnetization augmentation part 35.0544305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 2.1425 1.0078 1.0078 free energy = -0.677080734423E+03 energy without entropy= -0.677080734423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) :-0.2740853E-07 (-0.7248353E-05) number of electron 559.9999983 magnetization augmentation part 35.0544305 magnetization free energy = -0.677080734450E+03 energy without entropy= -0.677080734450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7357 2 -34.7357 3 -34.6185 4 -34.6185 5 -34.3982 6 -34.3982 7 -34.3982 8 -34.3982 9 -38.2331 10 -38.5782 11 -38.3446 12 -38.3446 13 -38.4570 14 -38.4570 15 -38.4570 16 -38.4570 17 -94.6254 18 -94.6254 19 -94.6254 20 -94.6254 21 -94.5006 22 -94.5006 23 -94.5006 24 -94.5006 25 -93.4946 26 -93.4946 27 -92.9217 28 -92.9217 29 -92.7002 30 -92.7002 31 -92.7002 32 -92.7002 33 -74.1573 34 -74.1573 35 -74.1573 36 -74.1573 37 -74.2135 38 -74.2135 39 -74.2135 40 -74.2135 41 -74.1676 42 -74.1676 43 -74.1676 44 -74.1676 45 -74.2720 46 -74.2720 47 -74.2720 48 -74.2720 49 -74.2854 50 -74.2854 51 -74.2854 52 -74.2854 53 -74.1823 54 -74.1823 55 -74.1823 56 -74.1823 57 -74.2661 58 -74.2661 59 -74.2661 60 -74.2661 61 -73.8644 62 -73.8645 63 -73.8644 64 -73.8645 65 -74.5929 66 -74.5929 67 -74.1080 68 -74.1080 69 -74.5512 70 -74.5512 71 -74.5512 72 -74.5512 73 -74.7385 74 -74.7385 75 -74.7385 76 -74.7385 77 -74.7775 78 -74.7775 79 -74.7775 80 -74.7775 81 -74.6259 82 -74.6259 83 -74.6259 84 -74.6259 85 -74.5619 86 -74.5619 87 -38.0391 88 -38.0391 89 -38.4150 90 -38.4150 91 -37.3119 92 -37.3119 93 -38.2399 94 -38.2399 95 -37.6592 96 -37.6593 97 -37.6592 98 -37.6593 99 -38.0355 100 -38.0355 101 -38.0355 102 -38.0355 103 -38.2448 104 -38.2448 105 -38.2448 106 -38.2448 107 -38.2509 108 -38.2509 109 -38.2509 110 -38.2509 111 -38.4699 112 -38.4699 113 -38.4699 114 -38.4699 115 -38.1862 116 -38.1863 117 -38.1862 118 -38.1863 119 -38.1430 120 -38.1430 121 -38.1430 122 -38.1430 123 -37.9200 124 -37.9199 125 -37.9200 126 -37.9199 127 -38.0570 128 -38.0570 129 -38.1135 130 -38.1135 E-fermi : 0.3085 XC(G=0): -8.9400 alpha+bet : -8.3323 Fermi energy: 0.3085041093 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4774 2.00000 2 -27.4773 2.00000 3 -27.3681 2.00000 4 -27.3681 2.00000 5 -27.1475 2.00000 6 -27.1473 2.00000 7 -27.1403 2.00000 8 -27.1401 2.00000 9 -23.1684 2.00000 10 -23.1555 2.00000 11 -23.1029 2.00000 12 -23.0978 2.00000 13 -23.0079 2.00000 14 -23.0021 2.00000 15 -22.9369 2.00000 16 -22.9320 2.00000 17 -19.5715 2.00000 18 -19.5544 2.00000 19 -19.5289 2.00000 20 -19.5136 2.00000 21 -19.5063 2.00000 22 -19.4690 2.00000 23 -19.4532 2.00000 24 -19.4239 2.00000 25 -19.4136 2.00000 26 -19.3933 2.00000 27 -19.3403 2.00000 28 -19.3331 2.00000 29 -19.3041 2.00000 30 -19.2953 2.00000 31 -19.2414 2.00000 32 -19.2047 2.00000 33 -19.1487 2.00000 34 -19.1485 2.00000 35 -19.1281 2.00000 36 -19.1166 2.00000 37 -18.9921 2.00000 38 -18.9463 2.00000 39 -18.9340 2.00000 40 -18.9213 2.00000 41 -18.8900 2.00000 42 -18.8843 2.00000 43 -18.8806 2.00000 44 -18.8668 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2.61986 0.040914 0.030386 0.028693 12.95341 0.00000 7.67739 0.025142 0.000000 0.004741 5.74017 0.00000 1.54080 -0.025142 0.000000 -0.004741 12.00684 0.00000 8.96077 -0.004182 0.000000 -0.121933 6.68675 0.00000 0.25742 0.004182 0.000000 0.121933 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5641393565 eV energy without entropy= -690.5641393565 energy(sigma->0) = -690.56413936 d Force = 0.2447540E-02[ 0.545E-03, 0.435E-02] d Energy = 0.2505862E-02-0.583E-04 d Force = 0.1948997E+01[ 0.194E+01, 0.196E+01] d Ewald =-0.1350367E+00 0.208E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2127018E-03 (-0.7890561E+00) number of electron 559.9999988 magnetization augmentation part 35.0572401 magnetization free energy = -0.677080947125E+03 energy without entropy= -0.677080947125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1577449E-01 (-0.1858681E-01) number of electron 559.9999987 magnetization augmentation part 35.0516351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 0.9453 free energy = -0.677096721618E+03 energy without entropy= -0.677096721618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.7878627E-03 (-0.3922501E-03) number of electron 559.9999987 magnetization augmentation part 35.0504341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 1.0542 1.7250 free energy = -0.677095933755E+03 energy without entropy= -0.677095933755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1118114E-03 (-0.2180409E-03) number of electron 559.9999987 magnetization augmentation part 35.0506694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.1703 0.9798 0.9798 free energy = -0.677095821944E+03 energy without entropy= -0.677095821944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.8712981E-05 (-0.3187063E-04) number of electron 559.9999987 magnetization augmentation part 35.0507560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.4749 1.1004 1.1004 0.8299 free energy = -0.677095830657E+03 energy without entropy= -0.677095830657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.6157614E-05 (-0.1107198E-04) number of electron 559.9999987 magnetization augmentation part 35.0509886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.4620 1.1140 1.1140 0.9474 0.9474 free energy = -0.677095836814E+03 energy without entropy= -0.677095836814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4006841E-05 (-0.8032665E-06) number of electron 559.9999987 magnetization augmentation part 35.0509886 magnetization free energy = -0.677095832807E+03 energy without entropy= -0.677095832807E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7290 2 -34.7290 3 -34.6211 4 -34.6211 5 -34.3983 6 -34.3983 7 -34.3983 8 -34.3983 9 -38.2271 10 -38.5898 11 -38.3461 12 -38.3460 13 -38.4656 14 -38.4656 15 -38.4656 16 -38.4656 17 -94.6229 18 -94.6229 19 -94.6229 20 -94.6229 21 -94.5067 22 -94.5067 23 -94.5067 24 -94.5067 25 -93.4964 26 -93.4964 27 -92.9258 28 -92.9258 29 -92.6964 30 -92.6964 31 -92.6964 32 -92.6964 33 -74.1685 34 -74.1685 35 -74.1685 36 -74.1685 37 -74.2259 38 -74.2259 39 -74.2259 40 -74.2259 41 -74.1585 42 -74.1585 43 -74.1585 44 -74.1585 45 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013101 1 .order -0.013077 -0.017772 -0.008383 (g-gl).g = 0.567E-01 g.g = 0.452E-01 gl.gl = 0.610E-01 g(Force) = 0.440E-01 g(Stress)= 0.117E-02 ortho = 0.216E-02 gamma = 0.93046 trial = 0.37664 opt step = 0.71288 (harmonic = 0.71288) maximal distance =0.02172775 next E = -690.580958 (d E = -0.01682) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.6048176E-02 (-0.6289019E+00) number of electron 559.9999992 magnetization augmentation part 35.0528521 magnetization free energy = -0.677089788638E+03 energy without entropy= -0.677089788638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1253733E-01 (-0.1480838E-01) number of electron 559.9999992 magnetization augmentation part 35.0477111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.677102325969E+03 energy without entropy= -0.677102325969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.6322613E-03 (-0.3178050E-03) number of electron 559.9999992 magnetization augmentation part 35.0466604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 1.0558 1.7105 free energy = -0.677101693707E+03 energy without entropy= -0.677101693707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.9733194E-04 (-0.1739156E-03) number of electron 559.9999992 magnetization augmentation part 35.0468704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.1631 0.9747 0.9747 free energy = -0.677101596375E+03 energy without entropy= -0.677101596375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.7070084E-05 (-0.2567669E-04) number of electron 559.9999992 magnetization augmentation part 35.0469189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.4656 1.0965 1.0965 0.8312 free energy = -0.677101603445E+03 energy without entropy= -0.677101603445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.4370144E-05 (-0.9086655E-05) number of electron 559.9999992 magnetization augmentation part 35.0469189 magnetization free energy = -0.677101607816E+03 energy without entropy= -0.677101607816E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7228 2 -34.7228 3 -34.6238 4 -34.6238 5 -34.3983 6 -34.3983 7 -34.3983 8 -34.3983 9 -38.2203 10 -38.6013 11 -38.3479 12 -38.3479 13 -38.4732 14 -38.4732 15 -38.4732 16 -38.4732 17 -94.6199 18 -94.6199 19 -94.6199 20 -94.6199 21 -94.5126 22 -94.5126 23 -94.5126 24 -94.5126 25 -93.4980 26 -93.4980 27 -92.9306 28 -92.9306 29 -92.6928 30 -92.6928 31 -92.6928 32 -92.6928 33 -74.1785 34 -74.1784 35 -74.1785 36 -74.1784 37 -74.2373 38 -74.2373 39 -74.2373 40 -74.2373 41 -74.1492 42 -74.1492 43 -74.1492 44 -74.1492 45 -74.2628 46 -74.2628 47 -74.2628 48 -74.2628 49 -74.3123 50 -74.3123 51 -74.3123 52 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2.62820 -0.041334 0.023097 -0.020682 12.95087 0.00000 7.68608 -0.067641 0.000000 0.053332 5.73471 0.00000 1.54727 0.067641 0.000000 -0.053332 11.99958 0.00000 8.97114 0.013680 0.000000 -0.084541 6.68600 0.00000 0.26221 -0.013680 0.000000 0.084541 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5811554534 eV energy without entropy= -690.5811554534 energy(sigma->0) = -690.58115545 d Force = 0.4484877E-02[ 0.102E-02, 0.795E-02] d Energy = 0.3915487E-02 0.569E-03 d Force =-0.7064341E+00[-0.724E+00,-0.689E+00] d Ewald =-0.2731980E+01 0.203E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1639144E-01 (-0.1116321E+01) number of electron 559.9999997 magnetization augmentation part 35.0509868 magnetization free energy = -0.677085212007E+03 energy without entropy= -0.677085212007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.2207733E-01 (-0.2559628E-01) number of electron 559.9999997 magnetization augmentation part 35.0627407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9238 0.9238 free energy = -0.677107289339E+03 energy without entropy= -0.677107289339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.9348984E-03 (-0.4717686E-03) number of electron 559.9999997 magnetization augmentation part 35.0657763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 1.0556 1.7465 free energy = -0.677106354441E+03 energy without entropy= -0.677106354441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1739531E-03 (-0.2782829E-03) number of electron 559.9999997 magnetization augmentation part 35.0657537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.1391 0.9861 0.9861 free energy = -0.677106180488E+03 energy without entropy= -0.677106180488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.2838246E-04 (-0.4442136E-04) number of electron 559.9999997 magnetization augmentation part 35.0652312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 2.3845 1.1008 1.1008 0.8384 free energy = -0.677106208870E+03 energy without entropy= -0.677106208870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.8813135E-05 (-0.1257266E-04) number of electron 559.9999997 magnetization augmentation part 35.0648084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 2.3657 1.0115 1.0115 1.0741 1.0741 free energy = -0.677106217683E+03 energy without entropy= -0.677106217683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total 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0.812E+01 0.455E-03 -.136E-06 0.852E-03 ----------------------------------------------------------------------------------------------- -.177E-09 -.156E-09 -.345E-09 -.258E-12 0.120E-12 -.895E-12 -.258E-13 0.142E-13 -.178E-14 -.317E-11 0.191E-10 -.412E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31773 0.00000 3.99583 0.009088 0.000000 0.009416 5.36257 0.00000 5.24361 -0.009088 0.000000 -0.009416 2.94740 0.00000 8.36723 0.029472 0.000000 -0.004494 15.73290 0.00000 0.87221 -0.029472 0.000000 0.004494 22.60416 4.95717 7.80853 -0.004175 -0.030721 0.020339 15.55335 4.95717 1.43855 0.004175 -0.030721 -0.020339 5.81474 2.90595 1.43473 0.004175 0.030721 -0.020339 12.86555 2.90595 7.80471 -0.004175 0.030721 0.020339 9.34015 0.00000 4.61972 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.47084 3.93156 4.61781 0.000000 0.000000 0.000000 14.20945 3.93156 4.62163 0.000000 0.000000 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0.012134 0.031180 0.007799 12.47158 4.64470 2.63184 -0.012134 0.031180 -0.007799 12.94758 0.00000 7.68996 0.002890 0.000000 0.049826 5.73271 0.00000 1.54948 -0.002890 0.000000 -0.049826 11.99525 0.00000 8.97287 0.028440 0.000000 0.084340 6.68505 0.00000 0.26657 -0.028440 0.000000 -0.084340 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5939007623 eV energy without entropy= -690.5939007623 energy(sigma->0) = -690.59390076 d Force = 0.1292170E-01[ 0.484E-02, 0.210E-01] d Energy = 0.1274531E-01 0.176E-03 d Force =-0.5981191E+01[-0.600E+01,-0.597E+01] d Ewald =-0.3270182E+01-0.271E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012745 1 .order -0.012620 -0.021057 -0.004183 (g-gl).g = 0.448E-01 g.g = 0.509E-01 gl.gl = 0.452E-01 g(Force) = 0.479E-01 g(Stress)= 0.304E-02 ortho = 0.916E-04 gamma = 0.99103 trial = 0.41274 opt step = 0.50971 (harmonic = 0.51504) maximal distance =0.01458844 next E = -690.594394 (d E = -0.01324) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.2535084E-02 (-0.6169843E-01) number of electron 559.9999997 magnetization augmentation part 35.0653299 magnetization free energy = -0.677103682600E+03 energy without entropy= -0.677103682600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) :-0.1229670E-02 (-0.1427089E-02) number of electron 559.9999997 magnetization augmentation part 35.0679716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 0.9122 free energy = -0.677104912269E+03 energy without entropy= -0.677104912269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.5360878E-04 (-0.2698475E-04) number of electron 559.9999997 magnetization augmentation part 35.0689077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 1.0624 1.7138 free energy = -0.677104858660E+03 energy without entropy= -0.677104858660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1162020E-04 (-0.1619145E-04) number of electron 559.9999997 magnetization augmentation part 35.0689990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 2.1368 0.9760 0.9760 free energy = -0.677104847040E+03 energy without entropy= -0.677104847040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6176 total energy-change (2. order) :-0.1653927E-05 (-0.2558256E-05) number of electron 559.9999997 magnetization augmentation part 35.0689990 magnetization free energy = -0.677104848694E+03 energy without entropy= -0.677104848694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7074 2 -34.7074 3 -34.6061 4 -34.6061 5 -34.3905 6 -34.3905 7 -34.3905 8 -34.3905 9 -38.2100 10 -38.6096 11 -38.3551 12 -38.3551 13 -38.4857 14 -38.4857 15 -38.4857 16 -38.4857 17 -94.6259 18 -94.6259 19 -94.6259 20 -94.6259 21 -94.5048 22 -94.5048 23 -94.5048 24 -94.5048 25 -93.4860 26 -93.4860 27 -92.9055 28 -92.9055 29 -92.6787 30 -92.6787 31 -92.6787 32 -92.6787 33 -74.1828 34 -74.1828 35 -74.1828 36 -74.1828 37 -74.2413 38 -74.2413 39 -74.2413 40 -74.2413 41 -74.1570 42 -74.1570 43 -74.1570 44 -74.1570 45 -74.2607 46 -74.2607 47 -74.2607 48 -74.2607 49 -74.3076 50 -74.3077 51 -74.3076 52 -74.3077 53 -74.1670 54 -74.1670 55 -74.1670 56 -74.1670 57 -74.2746 58 -74.2746 59 -74.2746 60 -74.2746 61 -73.8517 62 -73.8517 63 -73.8517 64 -73.8517 65 -74.6115 66 -74.6115 67 -74.1415 68 -74.1415 69 -74.5524 70 -74.5524 71 -74.5524 72 -74.5524 73 -74.7169 74 -74.7169 75 -74.7169 76 -74.7169 77 -74.7912 78 -74.7912 79 -74.7912 80 -74.7912 81 -74.6310 82 -74.6310 83 -74.6310 84 -74.6310 85 -74.5693 86 -74.5693 87 -38.0926 88 -38.0926 89 -38.4690 90 -38.4690 91 -37.3559 92 -37.3559 93 -38.2719 94 -38.2719 95 -37.6678 96 -37.6678 97 -37.6678 98 -37.6678 99 -38.0438 100 -38.0438 101 -38.0438 102 -38.0438 103 -38.2300 104 -38.2300 105 -38.2300 106 -38.2300 107 -38.2141 108 -38.2141 109 -38.2141 110 -38.2141 111 -38.4541 112 -38.4541 113 -38.4541 114 -38.4541 115 -38.2666 116 -38.2665 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22.20847 3.21840 2.63728 -0.005440 -0.033053 -0.004985 15.94576 3.21840 6.61275 0.005440 -0.033053 0.004985 6.20817 4.64478 6.60817 0.005440 0.033053 0.004985 12.47088 4.64478 2.63270 -0.005440 0.033053 -0.004985 12.94681 0.00000 7.69087 0.019412 0.000000 0.049005 5.73224 0.00000 1.55000 -0.019412 0.000000 -0.049005 11.99423 0.00000 8.97327 0.031790 -0.000000 0.124539 6.68483 0.00000 0.26760 -0.031790 0.000000 -0.124539 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5944237855 eV energy without entropy= -690.5944237855 energy(sigma->0) = -690.59442379 d Force = 0.6920707E-03[ 0.247E-03, 0.114E-02] d Energy = 0.5230232E-03 0.169E-03 d Force =-0.1409487E+01[-0.141E+01,-0.141E+01] d Ewald =-0.7724758E+00-0.637E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.5771100E-02 (-0.5548662E+00) number of electron 559.9999990 magnetization augmentation part 35.0563964 magnetization free energy = -0.677099075940E+03 energy without entropy= -0.677099075940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.1125157E-01 (-0.1316979E-01) number of electron 559.9999990 magnetization augmentation part 35.0650439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 0.9418 free energy = -0.677110327510E+03 energy without entropy= -0.677110327510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.5420450E-03 (-0.2457329E-03) number of electron 559.9999990 magnetization augmentation part 35.0660232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 1.1032 1.7473 free energy = -0.677109785465E+03 energy without entropy= -0.677109785465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.5859871E-04 (-0.1596901E-03) number of electron 559.9999990 magnetization augmentation part 35.0645808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 2.1825 1.0147 1.0147 free energy = -0.677109726866E+03 energy without entropy= -0.677109726866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.1198881E-04 (-0.2745837E-04) number of electron 559.9999990 magnetization augmentation part 35.0647426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.5156 1.0897 1.0897 0.8245 free energy = -0.677109738855E+03 energy without entropy= -0.677109738855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.6427748E-05 (-0.6124657E-05) number of electron 559.9999990 magnetization augmentation part 35.0647426 magnetization free energy = -0.677109745283E+03 energy without entropy= -0.677109745283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7036 2 -34.7036 3 -34.6005 4 -34.6005 5 -34.3874 6 -34.3874 7 -34.3874 8 -34.3874 9 -38.2240 10 -38.5982 11 -38.3480 12 -38.3480 13 -38.4802 14 -38.4802 15 -38.4802 16 -38.4802 17 -94.6341 18 -94.6341 19 -94.6341 20 -94.6341 21 -94.4967 22 -94.4967 23 -94.4967 24 -94.4967 25 -93.4853 26 -93.4853 27 -92.9008 28 -92.9008 29 -92.6762 30 -92.6762 31 -92.6762 32 -92.6762 33 -74.1674 34 -74.1674 35 -74.1674 36 -74.1674 37 -74.2315 38 -74.2315 39 -74.2315 40 -74.2315 41 -74.1612 42 -74.1612 43 -74.1612 44 -74.1612 45 -74.2809 46 -74.2809 47 -74.2809 48 -74.2809 49 -74.2902 50 -74.2902 51 -74.2902 52 -74.2902 53 -74.1732 54 -74.1732 55 -74.1732 56 -74.1732 57 -74.2785 58 -74.2785 59 -74.2785 60 -74.2785 61 -73.8525 62 -73.8525 63 -73.8525 64 -73.8525 65 -74.6091 66 -74.6091 67 -74.1503 68 -74.1503 69 -74.5515 70 -74.5515 71 -74.5515 72 -74.5515 73 -74.7122 74 -74.7122 75 -74.7122 76 -74.7122 77 -74.7868 78 -74.7868 79 -74.7868 80 -74.7868 81 -74.6269 82 -74.6269 83 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6044989576 eV energy without entropy= -690.6044989576 energy(sigma->0) = -690.60449896 d Force = 0.1012303E-01[ 0.556E-02, 0.147E-01] d Energy = 0.1007517E-01 0.479E-04 d Force = 0.7131629E+00[ 0.698E+00, 0.729E+00] d Ewald = 0.2571506E+01-0.186E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010075 1 .order -0.010012 -0.014603 -0.005421 (g-gl).g = 0.326E-01 g.g = 0.334E-01 gl.gl = 0.509E-01 g(Force) = 0.324E-01 g(Stress)= 0.106E-02 ortho = 0.582E-03 gamma = 0.64096 trial = 0.43213 opt step = 0.67180 (harmonic = 0.68723) maximal distance =0.01171313 next E = -690.606013 (d E = -0.01159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4441278E-02 (-0.1709958E+00) number of electron 559.9999986 magnetization augmentation part 35.0576708 magnetization free energy = -0.677105297577E+03 energy without entropy= -0.677105297577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.3487846E-02 (-0.4072103E-02) number of electron 559.9999986 magnetization augmentation part 35.0623910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 0.9474 free energy = -0.677108785424E+03 energy without entropy= -0.677108785424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1605352E-03 (-0.7710961E-04) number of electron 559.9999986 magnetization augmentation part 35.0630811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 1.0994 1.7522 free energy = -0.677108624888E+03 energy without entropy= -0.677108624888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1707669E-04 (-0.4895967E-04) number of electron 559.9999986 magnetization augmentation part 35.0623438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 2.1778 1.0073 1.0073 free energy = -0.677108607812E+03 energy without entropy= -0.677108607812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) :-0.4203226E-05 (-0.8560617E-05) number of electron 559.9999986 magnetization augmentation part 35.0623438 magnetization free energy = -0.677108612015E+03 energy without entropy= -0.677108612015E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7018 2 -34.7018 3 -34.5973 4 -34.5973 5 -34.3857 6 -34.3857 7 -34.3857 8 -34.3857 9 -38.2324 10 -38.5912 11 -38.3442 12 -38.3442 13 -38.4769 14 -38.4769 15 -38.4769 16 -38.4769 17 -94.6384 18 -94.6384 19 -94.6384 20 -94.6384 21 -94.4919 22 -94.4919 23 -94.4919 24 -94.4919 25 -93.4850 26 -93.4850 27 -92.8983 28 -92.8983 29 -92.6751 30 -92.6751 31 -92.6751 32 -92.6751 33 -74.1596 34 -74.1596 35 -74.1596 36 -74.1596 37 -74.2246 38 -74.2246 39 -74.2246 40 -74.2246 41 -74.1640 42 -74.1640 43 -74.1640 44 -74.1640 45 -74.2928 46 -74.2928 47 -74.2928 48 -74.2928 49 -74.2815 50 -74.2815 51 -74.2815 52 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7.6926 0.00000 296 7.7116 0.00000 297 7.7257 0.00000 298 7.8922 0.00000 299 7.9452 0.00000 300 8.0132 0.00000 301 8.0186 0.00000 302 8.0982 0.00000 303 8.1007 0.00000 304 8.1030 0.00000 305 8.2173 0.00000 306 8.2184 0.00000 307 8.2884 0.00000 308 8.3274 0.00000 309 8.3664 0.00000 310 8.3810 0.00000 311 8.4883 0.00000 312 8.5209 0.00000 313 8.5273 0.00000 314 8.5343 0.00000 315 8.5417 0.00000 316 8.5702 0.00000 317 8.5814 0.00000 318 8.5948 0.00000 319 8.6065 0.00000 320 8.6593 0.00000 321 8.6791 0.00000 322 8.7461 0.00000 323 8.7595 0.00000 324 8.8205 0.00000 325 8.8630 0.00000 326 8.8973 0.00000 327 8.9281 0.00000 328 8.9932 0.00000 329 9.0015 0.00000 330 9.0110 0.00000 331 9.0143 0.00000 332 9.0824 0.00000 333 9.1375 0.00000 334 9.1785 0.00000 335 9.1976 0.00000 336 9.2228 0.00000 337 9.2380 0.00000 338 9.2563 0.00000 339 9.2594 0.00000 340 9.3520 0.00000 341 9.3964 0.00000 342 9.4112 0.00000 343 9.4153 0.00000 344 9.4313 0.00000 345 9.4656 0.00000 346 9.4952 0.00000 347 9.5143 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-0.030582 0.030152 -0.021756 12.47101 4.64493 2.63530 0.030582 0.030152 0.021756 12.94707 0.00000 7.69570 0.119934 -0.000000 0.012822 5.73106 0.00000 1.55027 -0.119934 -0.000000 -0.012822 11.99339 0.00000 8.97848 0.034329 -0.000000 -0.071393 6.68473 0.00000 0.26750 -0.034329 -0.000000 0.071393 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6061977862 eV energy without entropy= -690.6061977862 energy(sigma->0) = -690.60619779 d Force = 0.1757816E-02[ 0.434E-03, 0.308E-02] d Energy = 0.1698829E-02 0.590E-04 d Force = 0.3821527E+00[ 0.377E+00, 0.387E+00] d Ewald = 0.1412916E+01-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1607862E-02 (-0.3470776E+00) number of electron 559.9999978 magnetization augmentation part 35.0496295 magnetization free energy = -0.677106999950E+03 energy without entropy= -0.677106999950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.6714119E-02 (-0.7953813E-02) number of electron 559.9999978 magnetization augmentation part 35.0580836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 0.9214 free energy = -0.677113714069E+03 energy without entropy= -0.677113714069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.2911183E-03 (-0.1524163E-03) number of electron 559.9999978 magnetization augmentation part 35.0588857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 1.0366 1.6659 free energy = -0.677113422951E+03 energy without entropy= -0.677113422951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.3739389E-04 (-0.9260924E-04) number of electron 559.9999978 magnetization augmentation part 35.0572289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 2.1004 0.9609 0.9609 free energy = -0.677113385557E+03 energy without entropy= -0.677113385557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.1098335E-04 (-0.1394791E-04) number of electron 559.9999978 magnetization augmentation part 35.0571663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 2.4404 1.0726 1.0726 0.8577 free energy = -0.677113396540E+03 energy without entropy= -0.677113396540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.5292066E-05 (-0.4600507E-05) number of electron 559.9999978 magnetization augmentation part 35.0571663 magnetization free energy = -0.677113401832E+03 energy without entropy= -0.677113401832E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.002 0.003 0.001 0.001 -0.005 0.000 -0.004 -0.012 0.000 0.003 0.014 0.000 0.000 -0.001 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3154836 Edisp (eV): -13.50258 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1222.08673 1222.08673 1222.08673 Ewald -5994.75115 -8602.81910 -7416.43598 0.00000 0.00000 406.92279 Hartree 5385.14417 3681.88048 4235.78836 -0.00006 0.00011 244.96098 E(xc) -2512.81999 -2516.81317 -2513.43847 0.00023 0.00003 1.42800 Local -7767.65947 -3651.93959 -5171.05514 0.00199 -0.00010 -614.09156 n-local -694.26672 -703.00893 -693.61149 0.00482 0.00004 -1.96148 augment 157.33103 169.79656 154.51989 -0.00009 -0.00005 -1.56509 Kinetic 10218.65662 10414.95592 10195.14329 0.00335 -0.00061 -36.15223 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.40684 -14.79822 -13.77873 -0.00000 0.00000 0.26958 ------------------------------------------------------------------------------------- Total 0.31439 -0.65933 -0.78155 0.00000 0.00000 -0.18900 in kB 0.35649 -0.74764 -0.88623 0.00000 0.00000 -0.21432 external pressure = -0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1412.94 direct lattice vectors reciprocal lattice vectors 19.472048454 0.000000000 0.015510344 0.051352152 -0.063615615 0.004411061 9.736024227 7.859705509 0.007755172 0.000000000 0.127231230 0.000000000 -0.792975698 0.000000000 9.231568326 -0.000086279 0.000000000 0.108316545 length of vectors 19.472054631 12.512601591 9.265563351 0.081874583 0.127231230 0.108316579 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.001567 18.05739 2.18951 3.94571 -0.002047 0.020439 -0.001567 8.32136 5.67019 3.93795 -0.002047 -0.020439 -0.001567 10.35771 5.67019 5.30912 0.002047 -0.020439 0.001567 19.91389 1.68139 6.80902 -0.029056 -0.011928 -0.069793 18.23723 1.68139 2.45357 0.029056 -0.011928 0.069793 8.50121 6.17831 2.44581 0.029056 0.011928 0.069793 10.17786 6.17831 6.80127 -0.029056 0.011928 -0.069793 3.63752 1.98799 2.96045 0.011405 0.033163 0.021976 15.04156 1.98799 6.28663 -0.011405 0.033163 -0.021976 24.77758 5.87171 6.29438 -0.011405 -0.033163 -0.021976 13.37354 5.87171 2.96821 0.011405 -0.033163 0.021976 22.20859 3.21477 2.64387 0.011974 -0.021552 0.012635 15.94253 3.21477 6.61872 -0.011974 -0.021552 -0.012635 6.20650 4.64493 6.61097 -0.011974 0.021552 -0.012635 12.47257 4.64493 2.63611 0.011974 0.021552 0.012635 12.94960 0.00000 7.69720 0.054947 -0.000000 0.025240 5.72947 0.00000 1.54988 -0.054947 -0.000000 -0.025240 11.99416 0.00000 8.97909 0.027306 -0.000000 -0.072148 6.68491 0.00000 0.26799 -0.027306 -0.000000 0.072148 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6159769736 eV energy without entropy= -690.6159769736 energy(sigma->0) = -690.61597697 d Force = 0.9574597E-02[ 0.741E-02, 0.117E-01] d Energy = 0.9779187E-02-0.205E-03 d Force = 0.9429393E+00[ 0.941E+00, 0.945E+00] d Ewald = 0.2997078E+01-0.205E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009779 1 .order -0.009732 -0.011911 -0.007553 (g-gl).g = 0.434E-01 g.g = 0.443E-01 gl.gl = 0.334E-01 g(Force) = 0.432E-01 g(Stress)= 0.111E-02 ortho = 0.147E-02 gamma = 1.29910 trial = 0.25785 opt step = 0.64242 (harmonic = 0.70470) maximal distance =0.01636378 next E = -690.621766 (d E = -0.01557) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1469814E-01 (-0.7726886E+00) number of electron 559.9999966 magnetization augmentation part 35.0381806 magnetization free energy = -0.677098698398E+03 energy without entropy= -0.677098698398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1490219E-01 (-0.1771631E-01) number of electron 559.9999966 magnetization augmentation part 35.0509281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 0.9181 free energy = -0.677113600590E+03 energy without entropy= -0.677113600590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.6568066E-03 (-0.3419292E-03) number of electron 559.9999966 magnetization augmentation part 35.0518653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 1.0388 1.6652 free energy = -0.677112943783E+03 energy without entropy= -0.677112943783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1015011E-03 (-0.2070734E-03) number of electron 559.9999966 magnetization augmentation part 35.0492692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.1102 0.9573 0.9573 free energy = -0.677112842282E+03 energy without entropy= -0.677112842282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2179443E-04 (-0.3204325E-04) number of electron 559.9999966 magnetization augmentation part 35.0491965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 2.4344 1.0683 1.0683 0.8577 free energy = -0.677112864077E+03 energy without entropy= -0.677112864077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.8472452E-05 (-0.1053321E-04) number of electron 559.9999966 magnetization augmentation part 35.0495079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.5472 0.9974 0.9974 1.0963 1.0963 free energy = -0.677112872549E+03 energy without entropy= -0.677112872549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.2402478E-05 (-0.8917123E-06) number of electron 559.9999966 magnetization augmentation part 35.0495079 magnetization free energy = -0.677112870147E+03 energy without entropy= -0.677112870147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6832 2 -34.6832 3 -34.5950 4 -34.5950 5 -34.3773 6 -34.3773 7 -34.3773 8 -34.3773 9 -38.1987 10 -38.5950 11 -38.3269 12 -38.3269 13 -38.4662 14 -38.4662 15 -38.4662 16 -38.4662 17 -94.6348 18 -94.6348 19 -94.6348 20 -94.6348 21 -94.4861 22 -94.4861 23 -94.4861 24 -94.4861 25 -93.4923 26 -93.4923 27 -92.9229 28 -92.9229 29 -92.6661 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1.98594 6.28401 -0.017460 0.044425 -0.022060 24.77998 5.87128 6.29286 -0.017460 -0.044425 -0.022060 13.37295 5.87128 2.97358 0.017460 -0.044425 0.022060 22.21112 3.21229 2.64617 -0.015884 -0.008586 -0.001044 15.94181 3.21229 6.62027 0.015884 -0.008586 0.001044 6.20559 4.64493 6.61141 0.015884 0.008586 0.001044 12.47490 4.64493 2.63731 -0.015884 0.008586 -0.001044 12.95339 0.00000 7.69944 -0.040800 -0.000000 0.043019 5.72710 0.00000 1.54929 0.040800 -0.000000 -0.043019 11.99531 0.00000 8.98000 0.016765 -0.000000 -0.073263 6.68518 0.00000 0.26873 -0.016765 -0.000000 0.073263 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6227795982 eV energy without entropy= -690.6227795982 energy(sigma->0) = -690.62277960 d Force = 0.6462876E-02[ 0.187E-02, 0.111E-01] d Energy = 0.6802625E-02-0.340E-03 d Force = 0.1398816E+01[ 0.139E+01, 0.140E+01] d Ewald = 0.4465004E+01-0.307E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.5562417E-02 (-0.4163593E+00) number of electron 559.9999958 magnetization augmentation part 35.0444229 magnetization free energy = -0.677107310132E+03 energy without entropy= -0.677107310132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.7878181E-02 (-0.9534218E-02) number of electron 559.9999958 magnetization augmentation part 35.0599127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 0.9086 free energy = -0.677115188313E+03 energy without entropy= -0.677115188313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.4303630E-03 (-0.1835167E-03) number of electron 559.9999958 magnetization augmentation part 35.0627420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 1.0330 1.9454 free energy = -0.677114757950E+03 energy without entropy= -0.677114757950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.4649117E-04 (-0.1386636E-03) number of electron 559.9999958 magnetization augmentation part 35.0608615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 2.2234 0.9635 0.9635 free energy = -0.677114711458E+03 energy without entropy= -0.677114711458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.7929506E-05 (-0.2370740E-04) number of electron 559.9999958 magnetization augmentation part 35.0602339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.4502 1.0722 1.0722 0.8494 free energy = -0.677114719388E+03 energy without entropy= -0.677114719388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.5134934E-05 (-0.6808300E-05) number of electron 559.9999958 magnetization augmentation part 35.0602339 magnetization free energy = -0.677114724523E+03 energy without entropy= -0.677114724523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6780 2 -34.6780 3 -34.5893 4 -34.5893 5 -34.3732 6 -34.3732 7 -34.3732 8 -34.3732 9 -38.1966 10 -38.5925 11 -38.3247 12 -38.3247 13 -38.4598 14 -38.4598 15 -38.4598 16 -38.4598 17 -94.6247 18 -94.6247 19 -94.6247 20 -94.6247 21 -94.4868 22 -94.4868 23 -94.4868 24 -94.4868 25 -93.4835 26 -93.4835 27 -92.9192 28 -92.9192 29 -92.6673 30 -92.6673 31 -92.6673 32 -92.6673 33 -74.1546 34 -74.1546 35 -74.1546 36 -74.1546 37 -74.2267 38 -74.2267 39 -74.2267 40 -74.2267 41 -74.1595 42 -74.1595 43 -74.1595 44 -74.1595 45 -74.2441 46 -74.2441 47 -74.2441 48 -74.2441 49 -74.2794 50 -74.2794 51 -74.2794 52 -74.2794 53 -74.1544 54 -74.1544 55 -74.1544 56 -74.1544 57 -74.2791 58 -74.2791 59 -74.2791 60 -74.2791 61 -73.8466 62 -73.8466 63 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0.017568 0.030661 -0.004102 20.10866 2.20105 5.32037 -0.047045 0.025370 0.041077 18.04202 2.20105 3.94881 0.047045 0.025370 -0.041077 8.30664 5.65428 3.93885 0.047045 -0.025370 -0.041077 10.37328 5.65428 5.31042 -0.047045 -0.025370 0.041077 19.92561 1.67683 6.80507 -0.016507 -0.022468 -0.034707 18.22508 1.67683 2.46411 0.016507 -0.022468 0.034707 8.48970 6.17850 2.45415 0.016507 0.022468 0.034707 10.19023 6.17850 6.79511 -0.016507 0.022468 -0.034707 3.63624 1.98522 2.96768 0.020557 -0.028656 0.013363 15.04369 1.98522 6.28159 -0.020557 -0.028656 -0.013363 24.77907 5.87011 6.29155 -0.020557 0.028656 -0.013363 13.37161 5.87011 2.97763 0.020557 0.028656 0.013363 22.21044 3.21039 2.64817 -0.023385 -0.006881 -0.000696 15.94024 3.21039 6.62101 0.023385 -0.006881 0.000696 6.20486 4.64494 6.61106 0.023385 0.006881 0.000696 12.47507 4.64494 2.63821 -0.023385 0.006881 -0.000696 12.95427 0.00000 7.70107 -0.023480 0.000000 0.033714 5.72566 0.00000 1.54819 0.023480 0.000000 -0.033714 11.99549 0.00000 8.97865 0.012607 0.000000 0.026500 6.68443 0.00000 0.27062 -0.012607 0.000000 -0.026500 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6330928866 eV energy without entropy= -690.6330928866 energy(sigma->0) = -690.63309289 d Force = 0.1017822E-01[ 0.704E-02, 0.133E-01] d Energy = 0.1031329E-01-0.135E-03 d Force =-0.3819960E+01[-0.383E+01,-0.381E+01] d Ewald = 0.1278629E+00-0.395E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010313 1 .order -0.010253 -0.013694 -0.006812 (g-gl).g = 0.342E-01 g.g = 0.368E-01 gl.gl = 0.443E-01 g(Force) = 0.360E-01 g(Stress)= 0.775E-03 ortho = 0.533E-02 gamma = 0.77280 trial = 0.33476 opt step = 0.63593 (harmonic = 0.66613) maximal distance =0.01023574 next E = -690.636201 (d E = -0.01342) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1017573E-01 (-0.3371352E+00) number of electron 559.9999952 magnetization augmentation part 35.0554001 magnetization free energy = -0.677104543653E+03 energy without entropy= -0.677104543653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.6399239E-02 (-0.7733054E-02) number of electron 559.9999952 magnetization augmentation part 35.0692778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 free energy = -0.677110942892E+03 energy without entropy= -0.677110942892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.3410127E-03 (-0.1474838E-03) number of electron 559.9999952 magnetization augmentation part 35.0718447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 1.0342 1.9531 free energy = -0.677110601880E+03 energy without entropy= -0.677110601880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.3024910E-04 (-0.1099380E-03) number of electron 559.9999952 magnetization augmentation part 35.0701487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.2368 0.9675 0.9675 free energy = -0.677110571631E+03 energy without entropy= -0.677110571631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.7776725E-05 (-0.1877828E-04) number of electron 559.9999952 magnetization augmentation part 35.0695880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 2.4595 1.0791 1.0791 0.8506 free energy = -0.677110579407E+03 energy without entropy= -0.677110579407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.4425936E-05 (-0.5307364E-05) number of electron 559.9999952 magnetization augmentation part 35.0695880 magnetization free energy = -0.677110583833E+03 energy without entropy= -0.677110583833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6731 2 -34.6731 3 -34.5837 4 -34.5837 5 -34.3693 6 -34.3693 7 -34.3693 8 -34.3693 9 -38.1958 10 -38.5899 11 -38.3226 12 -38.3226 13 -38.4541 14 -38.4541 15 -38.4541 16 -38.4541 17 -94.6161 18 -94.6161 19 -94.6161 20 -94.6161 21 -94.4868 22 -94.4868 23 -94.4868 24 -94.4868 25 -93.4753 26 -93.4753 27 -92.9150 28 -92.9150 29 -92.6685 30 -92.6685 31 -92.6685 32 -92.6685 33 -74.1547 34 -74.1547 35 -74.1547 36 -74.1547 37 -74.2140 38 -74.2140 39 -74.2140 40 -74.2140 41 -74.1530 42 -74.1530 43 -74.1530 44 -74.1530 45 -74.2399 46 -74.2399 47 -74.2399 48 -74.2399 49 -74.2746 50 -74.2746 51 -74.2746 52 -74.2746 53 -74.1563 54 -74.1563 55 -74.1563 56 -74.1563 57 -74.2778 58 -74.2778 59 -74.2778 60 -74.2778 61 -73.8435 62 -73.8435 63 -73.8435 64 -73.8435 65 -74.6199 66 -74.6199 67 -74.1237 68 -74.1237 69 -74.5240 70 -74.5240 71 -74.5240 72 -74.5240 73 -74.6925 74 -74.6926 75 -74.6925 76 -74.6926 77 -74.8093 78 -74.8093 79 -74.8093 80 -74.8093 81 -74.6142 82 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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 -14.756 0.284 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.284 -2.248 0.000 -0.002 -0.002 0.000 -0.002 -0.002 0.000 0.000 -16.572 -0.000 -0.000 -16.332 -0.000 -0.000 -0.001 -0.002 -0.000 -16.577 0.003 -0.000 -16.337 0.003 -0.002 -0.002 -0.000 0.003 -16.577 -0.000 0.003 -16.337 0.000 0.000 -16.332 -0.000 -0.000 -16.088 -0.000 -0.000 -0.001 -0.002 -0.000 -16.337 0.003 -0.000 -16.093 0.003 -0.002 -0.002 -0.000 0.003 -16.337 -0.000 0.003 -16.093 -0.000 -0.000 -0.002 0.000 0.000 -0.002 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 -0.002 0.001 -0.000 -0.002 0.001 0.002 0.001 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.000 -0.022 -0.039 0.000 0.022 0.039 0.000 0.000 0.001 -0.002 0.001 -0.004 0.266 0.000 0.110 0.044 0.000 -0.096 -0.022 0.000 0.000 0.001 0.001 -0.006 0.000 0.000 3.902 0.000 0.000 -1.851 0.000 0.000 0.051 0.009 0.000 0.000 0.000 -0.022 0.110 0.000 3.531 0.086 0.000 -1.547 -0.058 0.000 0.000 0.042 -0.010 -0.003 -0.039 0.044 0.000 0.086 3.399 0.000 -0.058 -1.417 0.000 0.000 -0.024 -0.006 -0.012 0.000 0.000 -1.851 0.000 0.000 1.814 0.000 0.000 -0.041 -0.008 0.000 0.000 0.000 0.022 -0.096 0.000 -1.547 -0.058 0.000 1.573 0.030 0.000 0.000 -0.035 0.013 0.003 0.039 -0.022 0.000 -0.058 -1.417 0.000 0.030 1.445 0.000 0.000 0.018 0.007 0.014 0.000 0.000 0.051 0.000 0.000 -0.041 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.010 0.000 0.000 0.000 0.001 0.001 0.000 0.042 -0.024 0.000 -0.035 0.018 0.000 0.000 0.008 0.002 -0.001 -0.002 0.001 0.000 -0.010 -0.006 0.000 0.013 0.007 0.000 0.000 0.002 0.003 0.001 0.001 -0.006 0.000 -0.003 -0.012 0.000 0.003 0.014 0.000 0.000 -0.001 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3159078 Edisp (eV): -13.52591 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1223.66687 1223.66687 1223.66687 Ewald -5986.81190 -8613.37212 -7418.50830 0.00000 0.00000 405.11197 Hartree 5395.20535 3666.10679 4242.09279 -0.00009 0.00008 244.67250 E(xc) -2513.12529 -2517.05799 -2513.79576 0.00023 0.00003 1.42246 Local -7787.00512 -3624.74051 -5178.05564 0.00206 -0.00006 -612.77670 n-local -694.54007 -703.28806 -694.05030 0.00475 -0.00006 -1.82511 augment 157.35526 169.77098 154.68708 -0.00029 -0.00008 -1.54010 Kinetic 10218.88449 10415.32561 10199.21067 0.00324 -0.00064 -35.76877 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43287 -14.76882 -13.77511 -0.00000 0.00000 0.24252 ------------------------------------------------------------------------------------- Total 0.19672 1.64275 1.47230 0.00000 0.00000 -0.46123 in kB 0.22336 1.86518 1.67164 0.00000 0.00000 -0.52368 external pressure = 1.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1411.11 direct lattice vectors reciprocal lattice vectors 19.469246462 0.000000000 0.021895021 0.051358113 -0.063664863 0.004395849 9.734623231 7.853625595 0.010947511 0.000000000 0.127329727 0.000000000 -0.789831672 0.000000000 9.227855963 -0.000121858 0.000000000 0.108357104 length of vectors 19.469258774 12.507695403 9.261595961 0.081915774 0.127329727 0.108357173 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.27232 -0.008741 -0.000000 -0.117687 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6364948735 eV energy without entropy= -690.6364948735 energy(sigma->0) = -690.63649487 d Force = 0.3807432E-02[ 0.128E-02, 0.634E-02] d Energy = 0.3401987E-02 0.405E-03 d Force =-0.3459760E+01[-0.347E+01,-0.345E+01] d Ewald = 0.9281179E-01-0.355E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1155874E-02 (-0.4645856E+00) number of electron 559.9999945 magnetization augmentation part 35.0638681 magnetization free energy = -0.677109423533E+03 energy without entropy= -0.677109423533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.9203292E-02 (-0.1031512E-01) number of electron 559.9999945 magnetization augmentation part 35.0678439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 0.9032 free energy = -0.677118626825E+03 energy without entropy= -0.677118626825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) : 0.3131008E-03 (-0.1765676E-03) number of electron 559.9999945 magnetization augmentation part 35.0678946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 1.0853 1.6405 free energy = -0.677118313724E+03 energy without entropy= -0.677118313724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2799214E-04 (-0.1200733E-03) number of electron 559.9999945 magnetization augmentation part 35.0672895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.0852 0.9755 0.9755 free energy = -0.677118285732E+03 energy without entropy= -0.677118285732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1604322E-04 (-0.1908562E-04) number of electron 559.9999945 magnetization augmentation part 35.0672855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.4568 1.0781 1.0781 0.8283 free energy = -0.677118301775E+03 energy without entropy= -0.677118301775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.6943570E-05 (-0.6193460E-05) number of electron 559.9999945 magnetization augmentation part 35.0672855 magnetization free energy = -0.677118308719E+03 energy without entropy= -0.677118308719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6687 2 -34.6687 3 -34.5824 4 -34.5824 5 -34.3675 6 -34.3675 7 -34.3675 8 -34.3675 9 -38.1980 10 -38.5864 11 -38.3175 12 -38.3175 13 -38.4503 14 -38.4503 15 -38.4503 16 -38.4503 17 -94.6111 18 -94.6111 19 -94.6111 20 -94.6111 21 -94.4877 22 -94.4877 23 -94.4877 24 -94.4877 25 -93.4705 26 -93.4705 27 -92.9157 28 -92.9157 29 -92.6706 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-------------------------------------------------------------------------------------- Alpha Z 1223.78440 1223.78440 1223.78440 Ewald -5982.18015 -8613.99622 -7421.30500 -0.00000 0.00000 406.22584 Hartree 5399.64960 3662.31978 4243.37953 -0.00010 0.00006 244.24386 E(xc) -2513.12608 -2517.02822 -2513.80991 0.00023 0.00003 1.42205 Local -7796.12167 -3619.58491 -5177.78954 0.00208 -0.00005 -612.85015 n-local -694.50126 -703.14329 -693.95720 0.00475 -0.00007 -1.83214 augment 157.36102 169.68470 154.71412 -0.00023 -0.00010 -1.58098 Kinetic 10219.22315 10414.11803 10199.96846 0.00321 -0.00065 -36.13217 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43949 -14.76137 -13.77330 -0.00000 0.00000 0.23373 ------------------------------------------------------------------------------------- Total 0.64951 1.39288 1.21156 0.00000 0.00000 -0.26997 in kB 0.73753 1.58163 1.37574 0.00000 0.00000 -0.30655 external pressure = 1.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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-0.021884 -0.056534 -0.006496 24.77715 5.87068 6.28859 -0.021884 0.056534 -0.006496 13.36955 5.87068 2.98545 0.021884 0.056534 0.006496 22.20902 3.20726 2.65125 -0.026251 -0.007274 0.005691 15.93768 3.20726 6.62279 0.026251 -0.007274 -0.005691 6.20370 4.64604 6.61125 0.026251 0.007274 -0.005691 12.47504 4.64604 2.63972 -0.026251 0.007274 0.005691 12.95574 0.00000 7.70539 0.081914 -0.000000 -0.008368 5.72300 0.00000 1.54558 -0.081914 -0.000000 0.008368 11.99576 0.00000 8.97900 0.009987 -0.000000 0.042742 6.68298 0.00000 0.27198 -0.009987 -0.000000 -0.042742 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6459668169 eV energy without entropy= -690.6459668169 energy(sigma->0) = -690.64596682 d Force = 0.9472287E-02[ 0.670E-02, 0.122E-01] d Energy = 0.9471943E-02 0.343E-06 d Force =-0.1926665E+01[-0.193E+01,-0.193E+01] d Ewald =-0.1210944E+01-0.716E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009472 1 .order -0.009353 -0.012128 -0.006578 (g-gl).g = 0.372E-01 g.g = 0.326E-01 gl.gl = 0.368E-01 g(Force) = 0.306E-01 g(Stress)= 0.198E-02 ortho = 0.195E-02 gamma = 1.01071 trial = 0.35102 opt step = 0.68376 (harmonic = 0.76705) maximal distance =0.01194233 next E = -690.649186 (d E = -0.01269) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.5566722E-02 (-0.4176050E+00) number of electron 559.9999940 magnetization augmentation part 35.0619297 magnetization free energy = -0.677112735054E+03 energy without entropy= -0.677112735054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.8291345E-02 (-0.9280381E-02) number of electron 559.9999941 magnetization augmentation part 35.0657587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9065 0.9065 free energy = -0.677121026398E+03 energy without entropy= -0.677121026398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) : 0.2792194E-03 (-0.1582340E-03) number of electron 559.9999941 magnetization augmentation part 35.0658522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 1.0826 1.6472 free energy = -0.677120747179E+03 energy without entropy= -0.677120747179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2298276E-04 (-0.1072271E-03) number of electron 559.9999941 magnetization augmentation part 35.0653018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 2.0854 0.9767 0.9767 free energy = -0.677120724196E+03 energy without entropy= -0.677120724196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1439822E-04 (-0.1696560E-04) number of electron 559.9999941 magnetization augmentation part 35.0652983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.4566 1.0798 1.0798 0.8281 free energy = -0.677120738594E+03 energy without entropy= -0.677120738594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 6) --------------------------------------- -------------------------------------------- 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0.022373 -0.009057 -0.011645 6.20322 4.64708 6.61175 0.022373 0.009057 -0.011645 12.47488 4.64708 2.64038 -0.022373 0.009057 0.011645 12.95638 0.00000 7.70809 0.168158 -0.000000 -0.040250 5.72172 0.00000 1.54404 -0.168158 -0.000000 0.040250 11.99586 0.00000 8.98048 0.011417 -0.000000 -0.027426 6.68224 0.00000 0.27166 -0.011417 -0.000000 0.027426 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6499638219 eV energy without entropy= -690.6499638219 energy(sigma->0) = -690.64996382 d Force = 0.3935597E-02[ 0.152E-02, 0.635E-02] d Energy = 0.3997005E-02-0.614E-04 d Force =-0.1823910E+01[-0.182E+01,-0.183E+01] d Ewald =-0.1145561E+01-0.678E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.5319552E-02 (-0.4796006E+00) number of electron 559.9999934 magnetization augmentation part 35.0649899 magnetization free energy = -0.677126058147E+03 energy without entropy= -0.677126058147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.9283513E-02 (-0.1042907E-01) number of electron 559.9999934 magnetization augmentation part 35.0577022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 free energy = -0.677135341660E+03 energy without entropy= -0.677135341660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4743674E-03 (-0.1932652E-03) number of electron 559.9999934 magnetization augmentation part 35.0546749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 1.0236 1.9643 free energy = -0.677134867293E+03 energy without entropy= -0.677134867293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.5318302E-04 (-0.1472240E-03) number of electron 559.9999934 magnetization augmentation part 35.0548600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.2534 0.9684 0.9684 free energy = -0.677134814110E+03 energy without entropy= -0.677134814110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.7355142E-05 (-0.2612357E-04) number of electron 559.9999934 magnetization augmentation part 35.0555295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.4815 1.0919 1.0919 0.8081 free energy = -0.677134821465E+03 energy without entropy= -0.677134821465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.3140085E-06 (-0.6435628E-05) number of electron 559.9999934 magnetization augmentation part 35.0555295 magnetization free energy = -0.677134821151E+03 energy without entropy= -0.677134821151E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6610 2 -34.6610 3 -34.5819 4 -34.5819 5 -34.3641 6 -34.3641 7 -34.3641 8 -34.3641 9 -38.1865 10 -38.5984 11 -38.3105 12 -38.3105 13 -38.4524 14 -38.4524 15 -38.4524 16 -38.4524 17 -94.6117 18 -94.6117 19 -94.6117 20 -94.6117 21 -94.4883 22 -94.4883 23 -94.4883 24 -94.4883 25 -93.4741 26 -93.4741 27 -92.9274 28 -92.9274 29 -92.6680 30 -92.6680 31 -92.6680 32 -92.6680 33 -74.1606 34 -74.1606 35 -74.1606 36 -74.1606 37 -74.2267 38 -74.2267 39 -74.2267 40 -74.2267 41 -74.1450 42 -74.1450 43 -74.1450 44 -74.1450 45 -74.2448 46 -74.2448 47 -74.2448 48 -74.2448 49 -74.2730 50 -74.2730 51 -74.2730 52 -74.2730 53 -74.1533 54 -74.1533 55 -74.1533 56 -74.1533 57 -74.2489 58 -74.2489 59 -74.2489 60 -74.2489 61 -73.8495 62 -73.8495 63 -73.8495 64 -73.8495 65 -74.6317 66 -74.6317 67 -74.1080 68 -74.1080 69 -74.5167 70 -74.5167 71 -74.5167 72 -74.5167 73 -74.7005 74 -74.7005 75 -74.7005 76 -74.7005 77 -74.8275 78 -74.8275 79 -74.8275 80 -74.8275 81 -74.5970 82 -74.5970 83 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7.85954 -0.048915 0.009743 0.029418 8.43381 2.14926 7.84699 -0.048915 -0.009743 0.029418 10.24586 2.14926 1.40718 0.048915 -0.009743 -0.029418 19.52363 2.21455 6.09428 -0.018158 -0.020532 -0.002050 18.62397 2.21455 3.18499 0.018158 -0.020532 0.002050 8.89000 5.63921 3.17244 0.018158 0.020532 0.002050 9.78967 5.63921 6.08174 -0.018158 0.020532 -0.002050 3.59229 2.96364 3.06865 -0.018907 -0.064382 0.002663 15.08738 2.96364 6.18552 0.018907 -0.064382 -0.002663 24.82135 4.89012 6.19807 0.018907 0.064382 -0.002663 13.32625 4.89012 3.08120 -0.018907 0.064382 0.002663 12.01219 0.00000 7.99965 -0.013368 -0.000000 0.069305 6.66748 0.00000 1.25453 0.013368 -0.000000 -0.069305 1.76940 0.00000 2.06014 -0.055318 -0.000000 0.016893 16.91027 0.00000 7.19403 0.055318 -0.000000 -0.016893 0.39028 0.00000 2.79485 0.019476 -0.000000 -0.024569 18.28939 0.00000 6.45933 -0.019476 -0.000000 0.024569 10.76152 0.00000 7.02037 -0.056139 -0.000000 0.061478 7.91814 0.00000 2.23380 0.056139 -0.000000 -0.061478 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0.028915 -0.013679 18.01968 2.22378 3.95132 0.029641 0.028915 0.013679 8.28571 5.62998 3.93877 0.029641 -0.028915 0.013679 10.39396 5.62998 5.31540 -0.029641 -0.028915 -0.013679 19.94184 1.66784 6.79658 -0.008935 -0.018670 -0.002645 18.20576 1.66784 2.48270 0.008935 -0.018670 0.002645 8.47180 6.18592 2.47015 0.008935 0.018670 0.002645 10.20787 6.18592 6.78403 -0.008935 0.018670 -0.002645 3.63588 1.97885 2.98121 0.016867 0.025256 0.006691 15.04379 1.97885 6.27297 -0.016867 0.025256 -0.006691 24.77775 5.87491 6.28552 -0.016867 -0.025256 -0.006691 13.36985 5.87491 2.99376 0.016867 -0.025256 0.006691 22.20987 3.20484 2.65396 -0.001677 -0.018267 0.021410 15.93773 3.20484 6.62532 0.001677 -0.018267 -0.021410 6.20377 4.64892 6.61277 0.001677 0.018267 -0.021410 12.47590 4.64892 2.64141 -0.001677 0.018267 0.021410 12.96108 0.00000 7.71101 0.082969 -0.000000 -0.020486 5.71859 0.00000 1.54316 -0.082969 -0.000000 0.020486 11.99753 0.00000 8.98248 0.008818 -0.000000 -0.013975 6.68214 0.00000 0.27169 -0.008818 -0.000000 0.013975 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6604615875 eV energy without entropy= -690.6604615875 energy(sigma->0) = -690.66046159 d Force = 0.1014449E-01[ 0.655E-02, 0.137E-01] d Energy = 0.1049777E-01-0.353E-03 d Force = 0.2782067E+00[ 0.278E+00, 0.279E+00] d Ewald =-0.1805143E+01 0.208E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010498 1 .order -0.010354 -0.014037 -0.006670 (g-gl).g = 0.360E-01 g.g = 0.407E-01 gl.gl = 0.326E-01 g(Force) = 0.394E-01 g(Stress)= 0.134E-02 ortho = 0.423E-02 gamma = 1.10620 trial = 0.30930 opt step = 0.54158 (harmonic = 0.58936) maximal distance =0.01292897 next E = -690.663027 (d E = -0.01306) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.7890181E-03 (-0.2705065E+00) number of electron 559.9999933 magnetization augmentation part 35.0554630 magnetization free energy = -0.677135610483E+03 energy without entropy= -0.677135610483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.5255717E-02 (-0.5895079E-02) number of electron 559.9999933 magnetization augmentation part 35.0500589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 0.9249 free energy = -0.677140866200E+03 energy without entropy= -0.677140866200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2660249E-03 (-0.1077998E-03) number of electron 559.9999933 magnetization augmentation part 35.0479265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 1.0242 1.9674 free energy = -0.677140600175E+03 energy without entropy= -0.677140600175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2893881E-04 (-0.8174019E-04) number of electron 559.9999933 magnetization augmentation part 35.0481195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.2609 0.9706 0.9706 free energy = -0.677140571236E+03 energy without entropy= -0.677140571236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3764922E-05 (-0.1463623E-04) number of electron 559.9999933 magnetization augmentation part 35.0486177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 2.4795 1.0921 1.0921 0.8072 free energy = -0.677140575001E+03 energy without entropy= -0.677140575001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.8107163E-06 (-0.3528476E-05) number of electron 559.9999933 magnetization augmentation part 35.0486177 magnetization free energy = -0.677140574190E+03 energy without entropy= -0.677140574190E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6584 2 -34.6584 3 -34.5823 4 -34.5823 5 -34.3626 6 -34.3626 7 -34.3626 8 -34.3626 9 -38.1755 10 -38.6107 11 -38.3093 12 -38.3093 13 -38.4569 14 -38.4569 15 -38.4569 16 -38.4569 17 -94.6153 18 -94.6153 19 -94.6153 20 -94.6153 21 -94.4887 22 -94.4886 23 -94.4887 24 -94.4886 25 -93.4801 26 -93.4801 27 -92.9362 28 -92.9362 29 -92.6643 30 -92.6643 31 -92.6643 32 -92.6643 33 -74.1686 34 -74.1685 35 -74.1686 36 -74.1685 37 -74.2373 38 -74.2373 39 -74.2373 40 -74.2373 41 -74.1496 42 -74.1496 43 -74.1496 44 -74.1496 45 -74.2392 46 -74.2392 47 -74.2392 48 -74.2392 49 -74.2805 50 -74.2805 51 -74.2805 52 -74.2805 53 -74.1520 54 -74.1520 55 -74.1520 56 -74.1520 57 -74.2470 58 -74.2470 59 -74.2470 60 -74.2470 61 -73.8410 62 -73.8410 63 -73.8410 64 -73.8410 65 -74.6379 66 -74.6379 67 -74.1012 68 -74.1012 69 -74.5169 70 -74.5169 71 -74.5169 72 -74.5169 73 -74.7025 74 -74.7025 75 -74.7025 76 -74.7025 77 -74.8347 78 -74.8347 79 -74.8347 80 -74.8347 81 -74.5940 82 -74.5940 83 -74.5940 84 -74.5940 85 -74.5969 86 -74.5969 87 -38.0767 88 -38.0767 89 -38.4656 90 -38.4656 91 -37.3177 92 -37.3177 93 -38.2323 94 -38.2323 95 -37.6565 96 -37.6565 97 -37.6565 98 -37.6565 99 -37.9921 100 -37.9922 101 -37.9921 102 -37.9922 103 -38.1973 104 -38.1973 105 -38.1973 106 -38.1973 107 -38.2109 108 -38.2107 109 -38.2109 110 -38.2107 111 -38.4617 112 -38.4616 113 -38.4617 114 -38.4616 115 -38.3110 116 -38.3110 117 -38.3110 118 -38.3110 119 -38.0978 120 -38.0978 121 -38.0978 122 -38.0978 123 -37.8756 124 -37.8756 125 -37.8756 126 -37.8756 127 -38.0914 128 -38.0914 129 -38.1769 130 -38.1769 E-fermi : 0.3630 XC(G=0): -8.9479 alpha+bet : -8.3464 Fermi energy: 0.3629896257 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4033 2.00000 2 -27.4033 2.00000 3 -27.3337 2.00000 4 -27.3337 2.00000 5 -27.1130 2.00000 6 -27.1128 2.00000 7 -27.1065 2.00000 8 -27.1062 2.00000 9 -23.1600 2.00000 10 -23.1486 2.00000 11 -23.0914 2.00000 12 -23.0878 2.00000 13 -22.9841 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0.004048 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6634537170 eV energy without entropy= -690.6634537170 energy(sigma->0) = -690.66345372 d Force = 0.2871075E-02[ 0.825E-03, 0.492E-02] d Energy = 0.2992130E-02-0.121E-03 d Force = 0.2079688E+00[ 0.208E+00, 0.208E+00] d Ewald =-0.1356182E+01 0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3680983E-02 (-0.2869317E+00) number of electron 559.9999933 magnetization augmentation part 35.0611898 magnetization free energy = -0.677144255984E+03 energy without entropy= -0.677144255984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.5497575E-02 (-0.6364357E-02) number of electron 559.9999933 magnetization augmentation part 35.0551725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.677149753559E+03 energy without entropy= -0.677149753559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2930727E-03 (-0.1132431E-03) number of electron 559.9999933 magnetization augmentation part 35.0536894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 1.0592 1.9220 free energy = -0.677149460486E+03 energy without entropy= -0.677149460486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2096986E-04 (-0.8279975E-04) number of electron 559.9999933 magnetization augmentation part 35.0549863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 2.2956 0.9965 0.9965 free energy = -0.677149439517E+03 energy without entropy= -0.677149439517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.8160328E-05 (-0.1500931E-04) number of electron 559.9999933 magnetization augmentation part 35.0548500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 2.5041 0.8041 1.1049 1.1049 free energy = -0.677149447677E+03 energy without entropy= -0.677149447677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) : 0.3783935E-06 (-0.2929476E-05) number of electron 559.9999933 magnetization augmentation part 35.0548500 magnetization free energy = -0.677149447298E+03 energy without entropy= -0.677149447298E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6634 2 -34.6634 3 -34.5823 4 -34.5823 5 -34.3650 6 -34.3650 7 -34.3650 8 -34.3650 9 -38.1837 10 -38.6189 11 -38.3141 12 -38.3141 13 -38.4571 14 -38.4571 15 -38.4571 16 -38.4571 17 -94.6198 18 -94.6198 19 -94.6198 20 -94.6198 21 -94.4853 22 -94.4853 23 -94.4853 24 -94.4853 25 -93.4770 26 -93.4770 27 -92.9348 28 -92.9348 29 -92.6682 30 -92.6682 31 -92.6682 32 -92.6682 33 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22.21074 3.20265 2.65692 0.005205 -0.030344 0.026938 15.93791 3.20265 6.62756 -0.005205 -0.030344 -0.026938 6.20385 4.65203 6.61430 -0.005205 0.030344 -0.026938 12.47668 4.65203 2.64366 0.005205 0.030344 0.026938 12.96754 0.00000 7.71592 -0.026342 0.000000 0.008834 5.71298 0.00000 1.54204 0.026342 0.000000 -0.008834 11.99922 0.00000 8.98611 0.010610 0.000000 0.034001 6.68131 0.00000 0.27184 -0.010610 0.000000 -0.034001 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6704851169 eV energy without entropy= -690.6704851169 energy(sigma->0) = -690.67048512 d Force = 0.6892945E-02[ 0.453E-02, 0.925E-02] d Energy = 0.7031400E-02-0.138E-03 d Force =-0.4177233E+01[-0.417E+01,-0.418E+01] d Ewald =-0.5559235E+01 0.138E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007031 1 .order -0.006977 -0.009355 -0.004599 (g-gl).g = 0.276E-01 g.g = 0.239E-01 gl.gl = 0.407E-01 g(Force) = 0.236E-01 g(Stress)= 0.272E-03 ortho = 0.357E-02 gamma = 0.67882 trial = 0.35576 opt step = 0.66079 (harmonic = 0.69971) maximal distance =0.01310417 next E = -690.672491 (d E = -0.00904) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.6955978E-04 (-0.2109695E+00) number of electron 559.9999934 magnetization augmentation part 35.0652832 magnetization free energy = -0.677149517237E+03 energy without entropy= -0.677149517237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.4049204E-02 (-0.4685968E-02) number of electron 559.9999934 magnetization augmentation part 35.0600868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.677153566441E+03 energy without entropy= -0.677153566441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2149374E-03 (-0.8344602E-04) number of electron 559.9999934 magnetization augmentation part 35.0588380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 1.0585 1.9265 free energy = -0.677153351504E+03 energy without entropy= -0.677153351504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1645553E-04 (-0.6107728E-04) number of electron 559.9999934 magnetization augmentation part 35.0599575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 2.2960 0.9939 0.9939 free energy = -0.677153335048E+03 energy without entropy= -0.677153335048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.5402355E-05 (-0.1127925E-04) number of electron 559.9999934 magnetization augmentation part 35.0598344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 2.5010 1.1024 1.1024 0.8016 free energy = -0.677153340450E+03 energy without entropy= -0.677153340450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.6300033E-06 (-0.2174262E-05) number of electron 559.9999934 magnetization augmentation part 35.0598344 magnetization free energy = -0.677153339820E+03 energy without entropy= -0.677153339820E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6684 2 -34.6684 3 -34.5820 4 -34.5820 5 -34.3674 6 -34.3674 7 -34.3674 8 -34.3674 9 -38.1919 10 -38.6248 11 -38.3185 12 -38.3185 13 -38.4569 14 -38.4569 15 -38.4569 16 -38.4569 17 -94.6241 18 -94.6241 19 -94.6241 20 -94.6241 21 -94.4822 22 -94.4822 23 -94.4822 24 -94.4822 25 -93.4745 26 -93.4745 27 -92.9333 28 -92.9333 29 -92.6719 30 -92.6719 31 -92.6719 32 -92.6719 33 -74.1715 34 -74.1715 35 -74.1715 36 -74.1715 37 -74.2186 38 -74.2186 39 -74.2186 40 -74.2186 41 -74.1467 42 -74.1467 43 -74.1467 44 -74.1467 45 -74.2618 46 -74.2618 47 -74.2618 48 -74.2618 49 -74.2709 50 -74.2709 51 -74.2709 52 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XC(G=0): -8.9454 alpha+bet : -8.3436 Fermi energy: 0.3519522441 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4132 2.00000 2 -27.4132 2.00000 3 -27.3334 2.00000 4 -27.3334 2.00000 5 -27.1177 2.00000 6 -27.1175 2.00000 7 -27.1112 2.00000 8 -27.1109 2.00000 9 -23.1506 2.00000 10 -23.1390 2.00000 11 -23.0822 2.00000 12 -23.0786 2.00000 13 -23.0019 2.00000 14 -22.9959 2.00000 15 -22.9352 2.00000 16 -22.9300 2.00000 17 -19.6059 2.00000 18 -19.5678 2.00000 19 -19.5507 2.00000 20 -19.5338 2.00000 21 -19.5097 2.00000 22 -19.4893 2.00000 23 -19.4422 2.00000 24 -19.4091 2.00000 25 -19.4014 2.00000 26 -19.3882 2.00000 27 -19.3387 2.00000 28 -19.3264 2.00000 29 -19.3263 2.00000 30 -19.3230 2.00000 31 -19.3047 2.00000 32 -19.2708 2.00000 33 -19.1306 2.00000 34 -19.1291 2.00000 35 -19.1130 2.00000 36 -19.1012 2.00000 37 -18.9867 2.00000 38 -18.9349 2.00000 39 -18.9287 2.00000 40 -18.8994 2.00000 41 -18.8951 2.00000 42 -18.8930 2.00000 43 -18.8764 2.00000 44 -18.8526 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----------------------------------------------------------------------------------------------- 0.709E-10 0.690E-11 0.107E-09 -.318E-12 0.364E-12 0.426E-13 0.711E-14 -.226E-13 0.178E-13 0.637E-11 -.429E-11 0.660E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28393 0.00000 3.98294 0.025558 0.000000 0.025820 5.39632 0.00000 5.27694 -0.025558 0.000000 -0.025820 2.98075 0.00000 8.41261 -0.001074 0.000000 -0.010014 15.69950 0.00000 0.84727 0.001074 0.000000 0.010014 22.59205 4.95554 7.82985 0.015083 -0.011892 -0.001870 15.55572 4.95554 1.45718 -0.015083 -0.011892 0.001870 5.82196 2.89944 1.44360 -0.015083 0.011892 0.001870 12.85829 2.89944 7.81628 0.015083 0.011892 -0.001870 9.34012 0.00000 4.62994 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47324 3.92749 4.62315 -0.000000 0.000000 -0.000000 14.20701 3.92749 4.63673 -0.000000 0.000000 -0.000000 19.28541 3.96431 2.33701 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4.65351 2.64493 -0.002421 0.035002 0.025263 12.97006 0.00000 7.71825 -0.065246 0.000000 0.021346 5.71019 0.00000 1.54163 0.065246 0.000000 -0.021346 11.99959 0.00000 8.98794 0.013764 0.000000 0.066650 6.68066 0.00000 0.27194 -0.013764 0.000000 -0.066650 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6727349055 eV energy without entropy= -690.6727349055 energy(sigma->0) = -690.67273491 d Force = 0.2155940E-02[ 0.427E-03, 0.388E-02] d Energy = 0.2249789E-02-0.938E-04 d Force =-0.3577605E+01[-0.358E+01,-0.358E+01] d Ewald =-0.4762465E+01 0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.6009959E-02 (-0.2253985E+00) number of electron 559.9999940 magnetization augmentation part 35.0701263 magnetization free energy = -0.677159350410E+03 energy without entropy= -0.677159350410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.4126954E-02 (-0.4956122E-02) number of electron 559.9999940 magnetization augmentation part 35.0606571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 0.9298 free energy = -0.677163477363E+03 energy without entropy= -0.677163477363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1820896E-03 (-0.8842751E-04) number of electron 559.9999940 magnetization augmentation part 35.0591693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 1.0708 1.7533 free energy = -0.677163295274E+03 energy without entropy= -0.677163295274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.7460425E-05 (-0.6010433E-04) number of electron 559.9999940 magnetization augmentation part 35.0607166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.1382 0.9766 0.9766 free energy = -0.677163287813E+03 energy without entropy= -0.677163287813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.6370545E-05 (-0.9535617E-05) number of electron 559.9999940 magnetization augmentation part 35.0607166 magnetization free energy = -0.677163294184E+03 energy without entropy= -0.677163294184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6689 2 -34.6689 3 -34.5828 4 -34.5828 5 -34.3684 6 -34.3684 7 -34.3684 8 -34.3684 9 -38.1950 10 -38.6317 11 -38.3155 12 -38.3155 13 -38.4635 14 -38.4635 15 -38.4635 16 -38.4635 17 -94.6223 18 -94.6223 19 -94.6223 20 -94.6223 21 -94.4859 22 -94.4859 23 -94.4859 24 -94.4859 25 -93.4707 26 -93.4707 27 -92.9353 28 -92.9353 29 -92.6750 30 -92.6750 31 -92.6750 32 -92.6750 33 -74.1751 34 -74.1751 35 -74.1751 36 -74.1751 37 -74.2235 38 -74.2235 39 -74.2235 40 -74.2235 41 -74.1486 42 -74.1486 43 -74.1486 44 -74.1486 45 -74.2591 46 -74.2591 47 -74.2591 48 -74.2591 49 -74.2730 50 -74.2730 51 -74.2730 52 -74.2730 53 -74.1536 54 -74.1536 55 -74.1536 56 -74.1536 57 -74.2652 58 -74.2652 59 -74.2652 60 -74.2652 61 -73.8441 62 -73.8441 63 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-.533E-14 -.182E-12 0.180E-11 0.738E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28342 0.00000 3.98329 0.022796 -0.000000 0.024884 5.39706 0.00000 5.27829 -0.022796 -0.000000 -0.024884 2.98282 0.00000 8.41602 -0.003929 -0.000000 -0.007519 15.69766 0.00000 0.84556 0.003929 -0.000000 0.007519 22.59214 4.95502 7.83138 0.016907 -0.008673 -0.005269 15.55621 4.95502 1.45716 -0.016907 -0.008673 0.005269 5.82228 2.90037 1.44369 -0.016907 0.008673 0.005269 12.85820 2.90037 7.81790 0.016907 0.008673 -0.005269 9.34024 0.00000 4.63079 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.47327 3.92769 4.62405 -0.000000 -0.000000 0.000000 14.20721 3.92769 4.63753 -0.000000 -0.000000 0.000000 19.28466 3.96426 2.33711 0.013909 -0.007069 0.017974 18.86369 3.96426 6.95143 -0.013909 -0.007069 -0.017974 9.12976 3.89113 6.93795 -0.013909 0.007069 -0.017974 9.55073 3.89113 2.32363 0.013909 0.007069 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0.00000 8.99069 0.024472 -0.000000 0.020378 6.68012 0.00000 0.27090 -0.024472 -0.000000 -0.020378 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6794401617 eV energy without entropy= -690.6794401617 energy(sigma->0) = -690.67944016 d Force = 0.6556457E-02[ 0.510E-02, 0.801E-02] d Energy = 0.6705256E-02-0.149E-03 d Force =-0.4316822E+01[-0.431E+01,-0.433E+01] d Ewald =-0.6395149E+01 0.208E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006705 1 .order -0.006672 -0.008144 -0.005200 (g-gl).g = 0.285E-01 g.g = 0.283E-01 gl.gl = 0.239E-01 g(Force) = 0.280E-01 g(Stress)= 0.350E-03 ortho = 0.152E-02 gamma = 1.19432 trial = 0.27018 opt step = 0.74760 (harmonic = 0.74760) maximal distance =0.01714648 next E = -690.684002 (d E = -0.01127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1945717E-02 (-0.7029621E+00) number of electron 559.9999950 magnetization augmentation part 35.0790473 magnetization free energy = -0.677161342097E+03 energy without entropy= -0.677161342097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1290187E-01 (-0.1542927E-01) number of electron 559.9999950 magnetization augmentation part 35.0624623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.677174243967E+03 energy without entropy= -0.677174243967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.5688977E-03 (-0.2733904E-03) number of electron 559.9999950 magnetization augmentation part 35.0595893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 1.0694 1.7590 free energy = -0.677173675070E+03 energy without entropy= -0.677173675070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1554375E-04 (-0.1870055E-03) number of electron 559.9999950 magnetization augmentation part 35.0622285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 2.1432 0.9805 0.9805 free energy = -0.677173659526E+03 energy without entropy= -0.677173659526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) :-0.2362116E-04 (-0.2988523E-04) number of electron 559.9999950 magnetization augmentation part 35.0626720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 2.4483 0.8245 1.1034 1.1034 free energy = -0.677173683147E+03 energy without entropy= -0.677173683147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.3111374E-05 (-0.7380373E-05) number of electron 559.9999950 magnetization augmentation part 35.0626720 magnetization free energy = -0.677173686258E+03 energy without entropy= -0.677173686258E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6682 2 -34.6682 3 -34.5845 4 -34.5845 5 -34.3698 6 -34.3698 7 -34.3698 8 -34.3698 9 -38.1988 10 -38.6463 11 -38.3084 12 -38.3084 13 -38.4760 14 -38.4760 15 -38.4760 16 -38.4760 17 -94.6202 18 -94.6202 19 -94.6202 20 -94.6202 21 -94.4932 22 -94.4932 23 -94.4932 24 -94.4932 25 -93.4648 26 -93.4648 27 -92.9392 28 -92.9392 29 -92.6808 30 -92.6808 31 -92.6808 32 -92.6808 33 -74.1815 34 -74.1815 35 -74.1815 36 -74.1815 37 -74.2331 38 -74.2331 39 -74.2331 40 -74.2331 41 -74.1518 42 -74.1518 43 -74.1518 44 -74.1518 45 -74.2522 46 -74.2522 47 -74.2522 48 -74.2522 49 -74.2746 50 -74.2746 51 -74.2746 52 -74.2746 53 -74.1711 54 -74.1711 55 -74.1711 56 -74.1711 57 -74.2556 58 -74.2555 59 -74.2556 60 -74.2555 61 -73.8460 62 -73.8460 63 -73.8460 64 -73.8460 65 -74.6742 66 -74.6742 67 -74.1190 68 -74.1190 69 -74.4991 70 -74.4991 71 -74.4991 72 -74.4991 73 -74.7283 74 -74.7283 75 -74.7283 76 -74.7283 77 -74.8520 78 -74.8519 79 -74.8520 80 -74.8519 81 -74.5982 82 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0.00000 0.26905 -0.044172 -0.000000 0.059472 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6839515045 eV energy without entropy= -690.6839515045 energy(sigma->0) = -690.68395150 d Force = 0.4286276E-02[-0.443E-03, 0.902E-02] d Energy = 0.4511343E-02-0.225E-03 d Force =-0.7581932E+01[-0.755E+01,-0.761E+01] d Ewald =-0.1125171E+02 0.367E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.5332260E-02 (-0.2289690E+00) number of electron 559.9999960 magnetization augmentation part 35.0682371 magnetization free energy = -0.677179015407E+03 energy without entropy= -0.677179015407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.4235875E-02 (-0.4926937E-02) number of electron 559.9999960 magnetization augmentation part 35.0589447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 0.8626 free energy = -0.677183251282E+03 energy without entropy= -0.677183251282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2174085E-03 (-0.8424203E-04) number of electron 559.9999960 magnetization augmentation part 35.0571107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 1.0076 2.0668 free energy = -0.677183033873E+03 energy without entropy= -0.677183033873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6677350E-05 (-0.8491645E-04) number of electron 559.9999960 magnetization augmentation part 35.0584521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.2586 0.9229 0.9229 free energy = -0.677183027196E+03 energy without entropy= -0.677183027196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.2591907E-05 (-0.1495222E-04) number of electron 559.9999960 magnetization augmentation part 35.0586513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.4650 1.0294 1.0294 0.8145 free energy = -0.677183029788E+03 energy without entropy= -0.677183029788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6176 total energy-change (2. order) : 0.2304383E-05 (-0.3358671E-05) number of electron 559.9999960 magnetization augmentation part 35.0586513 magnetization free energy = -0.677183027483E+03 energy without entropy= -0.677183027483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6706 2 -34.6706 3 -34.5885 4 -34.5885 5 -34.3718 6 -34.3718 7 -34.3718 8 -34.3718 9 -38.1996 10 -38.6531 11 -38.3091 12 -38.3091 13 -38.4767 14 -38.4767 15 -38.4767 16 -38.4767 17 -94.6181 18 -94.6181 19 -94.6181 20 -94.6181 21 -94.4989 22 -94.4988 23 -94.4989 24 -94.4988 25 -93.4734 26 -93.4734 27 -92.9462 28 -92.9462 29 -92.6799 30 -92.6799 31 -92.6799 32 -92.6799 33 -74.1851 34 -74.1851 35 -74.1851 36 -74.1851 37 -74.2307 38 -74.2307 39 -74.2307 40 -74.2307 41 -74.1514 42 -74.1514 43 -74.1514 44 -74.1514 45 -74.2459 46 -74.2459 47 -74.2459 48 -74.2459 49 -74.2807 50 -74.2807 51 -74.2807 52 -74.2807 53 -74.1730 54 -74.1730 55 -74.1730 56 -74.1730 57 -74.2601 58 -74.2601 59 -74.2601 60 -74.2601 61 -73.8514 62 -73.8514 63 -73.8514 64 -73.8514 65 -74.6791 66 -74.6791 67 -74.1172 68 -74.1172 69 -74.5014 70 -74.5014 71 -74.5014 72 -74.5014 73 -74.7253 74 -74.7253 75 -74.7253 76 -74.7253 77 -74.8565 78 -74.8565 79 -74.8565 80 -74.8565 81 -74.5992 82 -74.5992 83 -74.5992 84 -74.5992 85 -74.5978 86 -74.5978 87 -38.1751 88 -38.1751 89 -38.5088 90 -38.5088 91 -37.3362 92 -37.3362 93 -38.2321 94 -38.2321 95 -37.5966 96 -37.5965 97 -37.5966 98 -37.5965 99 -37.9809 100 -37.9809 101 -37.9809 102 -37.9809 103 -38.2072 104 -38.2073 105 -38.2072 106 -38.2073 107 -38.2445 108 -38.2445 109 -38.2445 110 -38.2445 111 -38.4947 112 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6.26522 0.000482 -0.021518 0.017076 24.77734 5.88612 6.27839 0.000482 0.021518 0.017076 13.37328 5.88612 3.01401 -0.000482 0.021518 -0.017076 22.21293 3.19506 2.66281 -0.034733 -0.028713 0.014552 15.93769 3.19506 6.62959 0.034733 -0.028713 -0.014552 6.20310 4.66158 6.61642 0.034733 0.028713 -0.014552 12.47834 4.66158 2.64964 -0.034733 0.028713 0.014552 12.97889 0.00000 7.72763 0.064359 -0.000000 -0.003873 5.70255 0.00000 1.53842 -0.064359 -0.000000 0.003873 12.00307 0.00000 8.99748 0.048531 -0.000000 -0.038613 6.67837 0.00000 0.26857 -0.048531 -0.000000 0.038613 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6895733400 eV energy without entropy= -690.6895733400 energy(sigma->0) = -690.68957334 d Force = 0.5575316E-02[ 0.432E-02, 0.684E-02] d Energy = 0.5621836E-02-0.465E-04 d Force =-0.1691923E+01[-0.169E+01,-0.170E+01] d Ewald =-0.3891027E+01 0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005622 1 .order -0.005530 -0.006837 -0.004224 (g-gl).g = 0.383E-01 g.g = 0.370E-01 gl.gl = 0.283E-01 g(Force) = 0.370E-01 g(Stress)= 0.687E-04 ortho =-0.972E-03 gamma = 1.35251 trial = 0.19142 opt step = 0.40546 (harmonic = 0.50081) maximal distance =0.01349462 next E = -690.692063 (d E = -0.00811) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2306582E-02 (-0.2861288E+00) number of electron 559.9999970 magnetization augmentation part 35.0647372 magnetization free energy = -0.677185336369E+03 energy without entropy= -0.677185336369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.5284872E-02 (-0.6153566E-02) number of electron 559.9999970 magnetization augmentation part 35.0543185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 0.8592 free energy = -0.677190621242E+03 energy without entropy= -0.677190621242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2814473E-03 (-0.1039171E-03) number of electron 559.9999970 magnetization augmentation part 35.0522316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 1.0106 2.0596 free energy = -0.677190339794E+03 energy without entropy= -0.677190339794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1231654E-04 (-0.1063612E-03) number of electron 559.9999970 magnetization augmentation part 35.0537256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.2554 0.9295 0.9295 free energy = -0.677190327478E+03 energy without entropy= -0.677190327478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.3514950E-05 (-0.1879086E-04) number of electron 559.9999970 magnetization augmentation part 35.0539152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 2.4659 1.0356 1.0356 0.8138 free energy = -0.677190330993E+03 energy without entropy= -0.677190330993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) : 0.2507593E-05 (-0.4181013E-05) number of electron 559.9999970 magnetization augmentation part 35.0539152 magnetization free energy = -0.677190328485E+03 energy without entropy= -0.677190328485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6740 2 -34.6740 3 -34.5931 4 -34.5931 5 -34.3744 6 -34.3744 7 -34.3744 8 -34.3744 9 -38.2001 10 -38.6605 11 -38.3109 12 -38.3109 13 -38.4768 14 -38.4768 15 -38.4768 16 -38.4768 17 -94.6155 18 -94.6155 19 -94.6155 20 -94.6155 21 -94.5046 22 -94.5046 23 -94.5046 24 -94.5046 25 -93.4832 26 -93.4832 27 -92.9543 28 -92.9543 29 -92.6793 30 -92.6793 31 -92.6793 32 -92.6793 33 -74.1886 34 -74.1886 35 -74.1886 36 -74.1886 37 -74.2281 38 -74.2281 39 -74.2281 40 -74.2281 41 -74.1507 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3.19305 6.62971 0.028993 -0.028279 -0.019673 6.20335 4.66420 6.61668 0.028993 0.028279 -0.019673 12.47870 4.66420 2.65101 -0.028993 0.028279 0.019673 12.98222 0.00000 7.73014 0.048980 -0.000000 0.003599 5.69983 0.00000 1.53755 -0.048980 -0.000000 -0.003599 12.00458 0.00000 8.99965 0.053239 -0.000000 -0.015290 6.67748 0.00000 0.26804 -0.053239 -0.000000 0.015290 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6926446462 eV energy without entropy= -690.6926446462 energy(sigma->0) = -690.69264465 d Force = 0.3185007E-02[ 0.154E-02, 0.483E-02] d Energy = 0.3071306E-02 0.114E-03 d Force =-0.1878308E+01[-0.187E+01,-0.189E+01] d Ewald =-0.4336726E+01 0.246E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.1162453E-02 (-0.4223143E-01) number of electron 559.9999974 magnetization augmentation part 35.0561740 magnetization free energy = -0.677191493446E+03 energy without entropy= -0.677191493446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.7910881E-03 (-0.9160913E-03) number of electron 559.9999974 magnetization augmentation part 35.0522333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8665 0.8665 free energy = -0.677192284534E+03 energy without entropy= -0.677192284534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3897976E-04 (-0.1542769E-04) number of electron 559.9999974 magnetization augmentation part 35.0515314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 1.0093 2.0823 free energy = -0.677192245554E+03 energy without entropy= -0.677192245554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1213026E-05 (-0.1544721E-04) number of electron 559.9999974 magnetization augmentation part 35.0521778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.2714 0.9258 0.9258 free energy = -0.677192244341E+03 energy without entropy= -0.677192244341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.2855741E-06 (-0.2738606E-05) number of electron 559.9999974 magnetization augmentation part 35.0521778 magnetization free energy = -0.677192244055E+03 energy without entropy= -0.677192244055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6755 2 -34.6755 3 -34.5953 4 -34.5953 5 -34.3757 6 -34.3757 7 -34.3757 8 -34.3757 9 -38.1997 10 -38.6635 11 -38.3118 12 -38.3118 13 -38.4766 14 -38.4766 15 -38.4766 16 -38.4766 17 -94.6145 18 -94.6145 19 -94.6145 20 -94.6145 21 -94.5068 22 -94.5068 23 -94.5068 24 -94.5068 25 -93.4871 26 -93.4871 27 -92.9578 28 -92.9578 29 -92.6790 30 -92.6790 31 -92.6790 32 -92.6790 33 -74.1902 34 -74.1902 35 -74.1902 36 -74.1902 37 -74.2272 38 -74.2272 39 -74.2272 40 -74.2272 41 -74.1502 42 -74.1502 43 -74.1502 44 -74.1502 45 -74.2360 46 -74.2359 47 -74.2360 48 -74.2359 49 -74.2900 50 -74.2900 51 -74.2900 52 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----------------------------------------------------------------------------------------------- -.198E-09 -.156E-09 0.355E-10 -.426E-13 0.441E-12 0.142E-13 -.329E-13 -.160E-13 0.160E-13 0.274E-11 -.163E-12 0.125E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28229 0.00000 3.98507 0.006081 0.000000 0.012320 5.40000 0.00000 5.28325 -0.006081 0.000000 -0.012320 2.99143 0.00000 8.43006 -0.008427 0.000000 0.001613 15.69086 0.00000 0.83826 0.008427 0.000000 -0.001613 22.59402 4.95297 7.83710 0.018686 0.005291 -0.013077 15.55854 4.95297 1.45717 -0.018686 0.005291 0.013077 5.82340 2.90452 1.44420 -0.018686 -0.005291 0.013077 12.85888 2.90452 7.82413 0.018686 -0.005291 -0.013077 9.34114 0.00000 4.63416 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47358 3.92874 4.62768 -0.000000 0.000000 -0.000000 14.20871 3.92874 4.64065 -0.000000 0.000000 -0.000000 19.28254 3.96388 2.33817 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4.66521 2.65154 -0.026771 0.028085 0.021599 12.98350 0.00000 7.73111 0.042648 0.000000 0.006555 5.69879 0.00000 1.53722 -0.042648 0.000000 -0.006555 12.00516 0.00000 9.00049 0.054951 0.000000 -0.006708 6.67713 0.00000 0.26784 -0.054951 0.000000 0.006708 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6929169967 eV energy without entropy= -690.6929169967 energy(sigma->0) = -690.69291700 d Force = 0.3439079E-03[ 0.950E-04, 0.593E-03] d Energy = 0.2723505E-03 0.716E-04 d Force =-0.7170774E+00[-0.716E+00,-0.718E+00] d Ewald =-0.1660420E+01 0.943E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1681480E-02 (-0.6929598E-01) number of electron 559.9999978 magnetization augmentation part 35.0520539 magnetization free energy = -0.677193925821E+03 energy without entropy= -0.677193925821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.1417317E-02 (-0.1577627E-02) number of electron 559.9999978 magnetization augmentation part 35.0546969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9790 0.9790 free energy = -0.677195343138E+03 energy without entropy= -0.677195343138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.9540748E-04 (-0.2899200E-04) number of electron 559.9999978 magnetization augmentation part 35.0549021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 1.0583 1.9452 free energy = -0.677195247730E+03 energy without entropy= -0.677195247730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.9652373E-05 (-0.2046504E-04) number of electron 559.9999978 magnetization augmentation part 35.0547119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.2859 1.0351 1.0351 free energy = -0.677195238078E+03 energy without entropy= -0.677195238078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6464 total energy-change (2. order) :-0.4432753E-05 (-0.3701162E-05) number of electron 559.9999978 magnetization augmentation part 35.0547119 magnetization free energy = -0.677195242511E+03 energy without entropy= -0.677195242511E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6777 2 -34.6777 3 -34.5956 4 -34.5956 5 -34.3763 6 -34.3763 7 -34.3763 8 -34.3763 9 -38.2048 10 -38.6578 11 -38.3150 12 -38.3150 13 -38.4715 14 -38.4715 15 -38.4715 16 -38.4715 17 -94.6177 18 -94.6177 19 -94.6177 20 -94.6177 21 -94.5042 22 -94.5042 23 -94.5042 24 -94.5042 25 -93.4875 26 -93.4875 27 -92.9574 28 -92.9574 29 -92.6779 30 -92.6779 31 -92.6779 32 -92.6779 33 -74.1909 34 -74.1909 35 -74.1909 36 -74.1909 37 -74.2209 38 -74.2209 39 -74.2209 40 -74.2209 41 -74.1489 42 -74.1489 43 -74.1489 44 -74.1489 45 -74.2424 46 -74.2423 47 -74.2424 48 -74.2423 49 -74.2828 50 -74.2828 51 -74.2828 52 -74.2828 53 -74.1696 54 -74.1696 55 -74.1696 56 -74.1696 57 -74.2753 58 -74.2752 59 -74.2753 60 -74.2752 61 -73.8615 62 -73.8616 63 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-0.023220 19.96872 5.69086 1.41609 0.001690 0.022789 0.013425 18.18036 5.69086 7.87778 -0.001690 0.022789 -0.013425 8.44608 2.16655 7.86495 -0.001690 -0.022789 -0.013425 10.23444 2.16655 1.40326 0.001690 -0.022789 0.013425 19.54488 2.21716 6.10035 -0.020363 0.010595 0.000573 18.60420 2.21716 3.19351 0.020363 0.010595 -0.000573 8.86992 5.64026 3.18068 0.020363 -0.010595 -0.000573 9.81060 5.64026 6.08752 -0.020363 -0.010595 0.000573 3.58752 2.95108 3.09172 -0.000583 -0.030577 -0.006147 15.09300 2.95108 6.17649 0.000583 -0.030577 0.006147 24.82728 4.90634 6.18932 0.000583 0.030577 0.006147 13.32180 4.90634 3.10455 -0.000583 0.030577 -0.006147 12.03264 0.00000 8.01908 -0.010540 -0.000000 -0.032744 6.64788 0.00000 1.24913 0.010540 0.000000 0.032744 1.73084 0.00000 2.06495 -0.035368 0.000000 0.016850 16.94968 0.00000 7.20325 0.035368 -0.000000 -0.016850 0.37199 0.00000 2.82651 -0.047739 0.000000 -0.007699 18.30853 0.00000 6.44170 0.047739 0.000000 0.007699 10.76182 0.00000 7.05536 0.023909 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0.041289 0.022643 -0.086176 20.15189 2.27061 5.33687 -0.037915 0.002530 0.004296 17.99720 2.27061 3.95699 0.037915 0.002530 -0.004296 8.26292 5.58681 3.94416 0.037915 -0.002530 -0.004296 10.41761 5.58681 5.32404 -0.037915 -0.002530 0.004296 19.96847 1.65065 6.78251 -0.002559 0.027422 -0.029682 18.18062 1.65065 2.51136 0.002559 0.027422 0.029682 8.44634 6.20677 2.49853 0.002559 -0.027422 0.029682 10.23419 6.20677 6.76968 -0.002559 -0.027422 -0.029682 3.63931 1.96695 3.00569 0.000144 0.010171 -0.013653 15.04121 1.96695 6.26252 -0.000144 0.010171 0.013653 24.77549 5.89046 6.27535 -0.000144 -0.010171 0.013653 13.37359 5.89046 3.01852 0.000144 -0.010171 -0.013653 22.21162 3.19080 2.66499 -0.007901 -0.033018 0.032420 15.93746 3.19080 6.62888 0.007901 -0.033018 -0.032420 6.20318 4.66662 6.61605 0.007901 0.033018 -0.032420 12.47734 4.66662 2.65216 -0.007901 0.033018 0.032420 12.98420 0.00000 7.73167 -0.008226 0.000000 0.016992 5.69632 0.00000 1.53654 0.008226 -0.000000 -0.016992 12.00521 0.00000 9.00062 0.048981 -0.000000 0.019867 6.67531 0.00000 0.26758 -0.048981 0.000000 -0.019867 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6969787170 eV energy without entropy= -690.6969787170 energy(sigma->0) = -690.69697872 d Force = 0.3975923E-02[ 0.296E-02, 0.499E-02] d Energy = 0.4061720E-02-0.858E-04 d Force =-0.1414359E+00[-0.143E+00,-0.140E+00] d Ewald = 0.3210863E+00-0.463E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004062 1 .order -0.004056 -0.005081 -0.003031 (g-gl).g = 0.155E-01 g.g = 0.203E-01 gl.gl = 0.370E-01 g(Force) = 0.194E-01 g(Stress)= 0.900E-03 ortho =-0.116E-03 gamma = 0.41829 trial = 0.25065 opt step = 0.62108 (harmonic = 0.62108) maximal distance =0.00984014 next E = -690.699213 (d E = -0.00630) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2159643E-02 (-0.1513420E+00) number of electron 559.9999983 magnetization augmentation part 35.0543864 magnetization free energy = -0.677193078435E+03 energy without entropy= -0.677193078435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.3094336E-02 (-0.3439456E-02) number of electron 559.9999983 magnetization augmentation part 35.0581608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 0.9842 free energy = -0.677196172771E+03 energy without entropy= -0.677196172771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.2106830E-03 (-0.6216457E-04) number of electron 559.9999983 magnetization augmentation part 35.0583270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 1.0597 1.9525 free energy = -0.677195962088E+03 energy without entropy= -0.677195962088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2192963E-04 (-0.4436680E-04) number of electron 559.9999983 magnetization augmentation part 35.0579740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 2.2968 1.0379 1.0379 free energy = -0.677195940159E+03 energy without entropy= -0.677195940159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.9384246E-05 (-0.8478957E-05) number of electron 559.9999983 magnetization augmentation part 35.0579740 magnetization free energy = -0.677195949543E+03 energy without entropy= -0.677195949543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6813 2 -34.6813 3 -34.5951 4 -34.5951 5 -34.3769 6 -34.3769 7 -34.3769 8 -34.3769 9 -38.2140 10 -38.6479 11 -38.3204 12 -38.3204 13 -38.4640 14 -38.4640 15 -38.4640 16 -38.4640 17 -94.6219 18 -94.6219 19 -94.6219 20 -94.6219 21 -94.5002 22 -94.5002 23 -94.5002 24 -94.5002 25 -93.4876 26 -93.4876 27 -92.9566 28 -92.9566 29 -92.6763 30 -92.6763 31 -92.6763 32 -92.6763 33 -74.1917 34 -74.1917 35 -74.1917 36 -74.1917 37 -74.2120 38 -74.2120 39 -74.2120 40 -74.2120 41 -74.1473 42 -74.1473 43 -74.1473 44 -74.1473 45 -74.2524 46 -74.2524 47 -74.2524 48 -74.2524 49 -74.2722 50 -74.2722 51 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0.3388 XC(G=0): -8.9383 alpha+bet : -8.3328 Fermi energy: 0.3388389232 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4254 2.00000 2 -27.4254 2.00000 3 -27.3460 2.00000 4 -27.3459 2.00000 5 -27.1272 2.00000 6 -27.1270 2.00000 7 -27.1206 2.00000 8 -27.1203 2.00000 9 -23.1704 2.00000 10 -23.1591 2.00000 11 -23.1023 2.00000 12 -23.0991 2.00000 13 -22.9966 2.00000 14 -22.9905 2.00000 15 -22.9297 2.00000 16 -22.9244 2.00000 17 -19.6220 2.00000 18 -19.5831 2.00000 19 -19.5496 2.00000 20 -19.5479 2.00000 21 -19.5128 2.00000 22 -19.5013 2.00000 23 -19.4304 2.00000 24 -19.4116 2.00000 25 -19.4054 2.00000 26 -19.3785 2.00000 27 -19.3365 2.00000 28 -19.3268 2.00000 29 -19.3245 2.00000 30 -19.3180 2.00000 31 -19.3127 2.00000 32 -19.2898 2.00000 33 -19.1450 2.00000 34 -19.1436 2.00000 35 -19.1238 2.00000 36 -19.1123 2.00000 37 -18.9934 2.00000 38 -18.9496 2.00000 39 -18.9392 2.00000 40 -18.9144 2.00000 41 -18.9137 2.00000 42 -18.8991 2.00000 43 -18.8850 2.00000 44 -18.8676 2.00000 45 -18.8416 2.00000 46 -18.8191 2.00000 47 -18.8187 2.00000 48 -18.8096 2.00000 49 -18.7801 2.00000 50 -18.7721 2.00000 51 -18.7506 2.00000 52 -18.7434 2.00000 53 -18.7221 2.00000 54 -18.7146 2.00000 55 -18.6965 2.00000 56 -18.6912 2.00000 57 -18.6867 2.00000 58 -18.6816 2.00000 59 -18.6577 2.00000 60 -18.6577 2.00000 61 -18.6300 2.00000 62 -18.6014 2.00000 63 -13.1999 2.00000 64 -13.1978 2.00000 65 -12.5906 2.00000 66 -12.5891 2.00000 67 -12.4834 2.00000 68 -12.4828 2.00000 69 -12.3526 2.00000 70 -12.3493 2.00000 71 -10.9713 2.00000 72 -10.9712 2.00000 73 -10.9547 2.00000 74 -10.9501 2.00000 75 -10.9155 2.00000 76 -10.9154 2.00000 77 -10.8881 2.00000 78 -10.8872 2.00000 79 -10.8477 2.00000 80 -10.8439 2.00000 81 -10.8437 2.00000 82 -10.8419 2.00000 83 -10.7319 2.00000 84 -10.7154 2.00000 85 -10.7032 2.00000 86 -10.6928 2.00000 87 -10.6626 2.00000 88 -10.6609 2.00000 89 -10.6456 2.00000 90 -10.6368 2.00000 91 -10.6346 2.00000 92 -10.6287 2.00000 93 -10.6173 2.00000 94 -10.6164 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2.00000 245 -0.8235 2.00000 246 -0.8163 2.00000 247 -0.7537 2.00000 248 -0.7527 2.00000 249 -0.7491 2.00000 250 -0.7137 2.00000 251 -0.6983 2.00000 252 -0.6953 2.00000 253 -0.6917 2.00000 254 -0.6507 2.00000 255 -0.6339 2.00000 256 -0.5986 2.00000 257 -0.5970 2.00000 258 -0.5934 2.00000 259 -0.5824 2.00000 260 -0.5476 2.00000 261 -0.5440 2.00000 262 -0.5277 2.00000 263 -0.5231 2.00000 264 -0.4968 2.00000 265 -0.4796 2.00000 266 -0.4462 2.00000 267 -0.4391 2.00000 268 -0.3937 2.00000 269 -0.3773 2.00000 270 -0.3772 2.00000 271 -0.3639 2.00000 272 -0.3607 2.00000 273 -0.3390 2.00000 274 -0.3323 2.00000 275 -0.3188 2.00000 276 -0.2888 2.00000 277 -0.2794 2.00000 278 -0.2561 2.00000 279 -0.0003 2.00000 280 0.0111 2.00000 281 5.0939 0.00000 282 6.2043 0.00000 283 6.5101 0.00000 284 6.8046 0.00000 285 6.8750 0.00000 286 7.0799 0.00000 287 7.1305 0.00000 288 7.1399 0.00000 289 7.3278 0.00000 290 7.3624 0.00000 291 7.4725 0.00000 292 7.4967 0.00000 293 7.5356 0.00000 294 7.6560 0.00000 295 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2.65307 0.019590 0.040361 0.048113 12.98523 0.00000 7.73250 -0.082140 0.000000 0.031920 5.69268 0.00000 1.53554 0.082140 0.000000 -0.031920 12.00528 0.00000 9.00083 0.040194 0.000000 0.059039 6.67263 0.00000 0.26721 -0.040194 0.000000 -0.059039 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6992316426 eV energy without entropy= -690.6992316426 energy(sigma->0) = -690.69923164 d Force = 0.2175409E-02[-0.276E-04, 0.438E-02] d Energy = 0.2252926E-02-0.775E-04 d Force =-0.2133848E+00[-0.216E+00,-0.211E+00] d Ewald = 0.4696132E+00-0.683E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1234031E-02 (-0.5124297E-01) number of electron 559.9999984 magnetization augmentation part 35.0545755 magnetization free energy = -0.677197174190E+03 energy without entropy= -0.677197174190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.9709308E-03 (-0.1150484E-02) number of electron 559.9999984 magnetization augmentation part 35.0590749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 0.9192 free energy = -0.677198145121E+03 energy without entropy= -0.677198145121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.4648724E-04 (-0.2222913E-04) number of electron 559.9999984 magnetization augmentation part 35.0596849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 1.0626 1.8300 free energy = -0.677198098634E+03 energy without entropy= -0.677198098634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.4442190E-06 (-0.1570317E-04) number of electron 559.9999984 magnetization augmentation part 35.0591059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.2130 1.0057 0.9406 free energy = -0.677198099078E+03 energy without entropy= -0.677198099078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) :-0.3053639E-05 (-0.2389870E-05) number of electron 559.9999984 magnetization augmentation part 35.0591059 magnetization free energy = -0.677198102132E+03 energy without entropy= -0.677198102132E+03 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-.142E-13 0.235E-10 -.480E-11 -.197E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27710 0.00000 3.98485 0.007867 0.000000 0.005835 5.39859 0.00000 5.28269 -0.007867 0.000000 -0.005835 2.99320 0.00000 8.43312 -0.012811 -0.000000 0.005886 15.68249 0.00000 0.83441 0.012811 0.000000 -0.005886 22.58703 4.95171 7.83558 0.015715 0.012142 -0.007689 15.55250 4.95171 1.45697 -0.015715 0.012142 0.007689 5.82058 2.90559 1.44446 -0.015715 -0.012142 0.007689 12.85511 2.90559 7.82308 0.015715 -0.012142 -0.007689 9.33784 0.00000 4.63377 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47188 3.92865 4.62752 0.000000 0.000000 -0.000000 14.20380 3.92865 4.64002 -0.000000 0.000000 -0.000000 19.27439 3.96260 2.33991 0.002189 -0.004994 0.015854 18.86514 3.96260 6.95264 -0.002189 -0.004994 -0.015854 9.13322 3.89469 6.94013 -0.002189 0.004994 -0.015854 9.54247 3.89469 2.32741 0.002189 0.004994 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0.035203 -0.000000 0.029485 6.67043 0.00000 0.26650 -0.035203 0.000000 -0.029485 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7032981638 eV energy without entropy= -690.7032981638 energy(sigma->0) = -690.70329816 d Force = 0.3991984E-02[ 0.351E-02, 0.447E-02] d Energy = 0.4066521E-02-0.745E-04 d Force =-0.1249807E+00[-0.121E+00,-0.128E+00] d Ewald = 0.7780758E+00-0.903E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004067 1 .order -0.004062 -0.004556 -0.003569 (g-gl).g = 0.267E-01 g.g = 0.265E-01 gl.gl = 0.203E-01 g(Force) = 0.262E-01 g(Stress)= 0.304E-03 ortho = 0.593E-04 gamma = 1.31519 trial = 0.17145 opt step = 0.68579 (harmonic = 0.79134) maximal distance =0.01326662 next E = -690.709746 (d E = -0.01051) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.7521387E-02 (-0.4612900E+00) number of electron 559.9999986 magnetization augmentation part 35.0495789 magnetization free energy = -0.677190577691E+03 energy without entropy= -0.677190577691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.8613135E-02 (-0.1029049E-01) number of electron 559.9999986 magnetization augmentation part 35.0631529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 0.9113 free energy = -0.677199190826E+03 energy without entropy= -0.677199190826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4559208E-03 (-0.1991752E-03) number of electron 559.9999986 magnetization augmentation part 35.0647634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 1.0658 1.8169 free energy = -0.677198734905E+03 energy without entropy= -0.677198734905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3355037E-04 (-0.1441844E-03) number of electron 559.9999986 magnetization augmentation part 35.0629795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.2145 1.0098 0.9240 free energy = -0.677198701355E+03 energy without entropy= -0.677198701355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1906951E-04 (-0.2305732E-04) number of electron 559.9999986 magnetization augmentation part 35.0624888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 2.4834 1.1089 1.1089 0.7945 free energy = -0.677198720424E+03 energy without entropy= -0.677198720424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.5255257E-05 (-0.5759024E-05) number of electron 559.9999986 magnetization augmentation part 35.0624888 magnetization free energy = -0.677198725680E+03 energy without entropy= -0.677198725680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6683 2 -34.6683 3 -34.5944 4 -34.5944 5 -34.3675 6 -34.3675 7 -34.3675 8 -34.3675 9 -38.1934 10 -38.6402 11 -38.3037 12 -38.3037 13 -38.4610 14 -38.4610 15 -38.4610 16 -38.4610 17 -94.6284 18 -94.6284 19 -94.6284 20 -94.6284 21 -94.4900 22 -94.4900 23 -94.4900 24 -94.4900 25 -93.4778 26 -93.4778 27 -92.9598 28 -92.9598 29 -92.6764 30 -92.6764 31 -92.6764 32 -92.6764 33 -74.1823 34 -74.1823 35 -74.1823 36 -74.1823 37 -74.2505 38 -74.2505 39 -74.2505 40 -74.2505 41 -74.1627 42 -74.1627 43 -74.1627 44 -74.1627 45 -74.2379 46 -74.2379 47 -74.2379 48 -74.2379 49 -74.2640 50 -74.2640 51 -74.2640 52 -74.2640 53 -74.1605 54 -74.1605 55 -74.1605 56 -74.1605 57 -74.2615 58 -74.2615 59 -74.2615 60 -74.2615 61 -73.8478 62 -73.8478 63 -73.8478 64 -73.8478 65 -74.6802 66 -74.6802 67 -74.0836 68 -74.0836 69 -74.5235 70 -74.5235 71 -74.5235 72 -74.5235 73 -74.7069 74 -74.7069 75 -74.7069 76 -74.7069 77 -74.8781 78 -74.8781 79 -74.8781 80 -74.8781 81 -74.6055 82 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5.22277 4.52798 -0.061335 0.079241 -0.004969 7.44433 2.63449 4.51582 -0.061335 -0.079241 -0.004969 11.22469 2.63449 4.75022 0.061335 -0.079241 0.004969 16.75685 2.69411 9.15999 -0.029245 -0.036868 0.022080 21.36941 2.69411 0.13037 0.029245 -0.036868 -0.022080 11.64079 5.16314 0.11821 0.029245 0.036868 -0.022080 7.02823 5.16314 9.14783 -0.029245 0.036868 0.022080 3.89528 0.00000 2.36596 -0.016279 0.000000 0.005860 14.77374 0.00000 6.90008 0.016279 -0.000000 -0.005860 2.18991 0.00000 5.38297 -0.026516 0.000000 0.001595 16.47911 0.00000 3.88307 0.026516 0.000000 -0.001595 22.94494 6.05990 1.43063 -0.035746 0.013403 0.008351 15.18132 6.05990 7.85974 0.035746 0.013403 -0.008351 5.45270 1.79735 7.84758 0.035746 -0.013403 -0.008351 13.21632 1.79735 1.41846 -0.035746 -0.013403 0.008351 20.09616 3.85208 8.56503 -0.018280 0.032172 -0.050524 18.03010 3.85208 0.72534 0.018280 0.032172 0.050524 8.30148 4.00517 0.71318 0.018280 -0.032172 0.050524 10.36754 4.00517 8.55286 -0.018280 -0.032172 -0.050524 20.55813 4.06212 3.92822 0.007416 0.021409 0.040214 17.56812 4.06212 5.36214 -0.007416 0.021409 -0.040214 7.83950 3.79514 5.34998 -0.007416 -0.021409 -0.040214 10.82952 3.79514 3.91606 0.007416 -0.021409 0.040214 20.37847 5.08158 6.11214 0.000621 -0.013874 -0.039204 17.74779 5.08158 3.17822 -0.000621 -0.013874 0.039204 8.01917 2.77567 3.16606 -0.000621 0.013874 0.039204 10.64985 2.77567 6.09998 0.000621 0.013874 -0.039204 20.49774 6.47957 4.10783 0.020983 -0.036419 0.056895 17.62851 6.47957 5.18254 -0.020983 -0.036419 -0.056895 7.89989 1.37768 5.17037 -0.020983 0.036419 -0.056895 10.76913 1.37768 4.09567 0.020983 0.036419 0.056895 20.06581 1.42725 8.74672 -0.008725 -0.020447 -0.030808 18.06045 1.42725 0.54364 0.008725 -0.020447 0.030808 8.33183 6.43000 0.53148 0.008725 0.020447 0.030808 10.33719 6.43000 8.73456 -0.008725 0.020447 -0.030808 20.83090 2.84050 1.50615 -0.001161 -0.006503 0.063258 17.29536 2.84050 7.78422 0.001161 -0.006503 -0.063258 7.56674 5.01675 7.77206 0.001161 0.006503 -0.063258 11.10228 5.01675 1.49398 -0.001161 0.006503 0.063258 22.43825 5.31432 4.87267 -0.092223 -0.031424 0.019925 15.68801 5.31432 4.41769 0.092223 -0.031424 -0.019925 5.95939 2.54293 4.40553 0.092223 0.031424 -0.019925 12.70963 2.54293 4.86051 -0.092223 0.031424 0.019925 3.37779 2.65606 0.10479 -0.015715 -0.024003 -0.009727 15.29123 2.65606 9.16125 0.015715 -0.024003 0.009727 25.01985 5.20119 9.17341 0.015715 0.024003 0.009727 13.10641 5.20119 0.11695 -0.015715 0.024003 -0.009727 0.74300 0.00000 1.93899 -0.091331 0.000000 0.008417 17.92602 0.00000 7.32705 0.091331 0.000000 -0.008417 9.89036 0.00000 6.56829 -0.102085 0.000000 -0.004469 8.77866 0.00000 2.69775 0.102085 0.000000 0.004469 3.41663 2.73735 5.97411 0.031136 0.083635 -0.013639 15.25239 2.73735 3.29193 -0.031136 0.083635 0.013639 24.98101 5.11990 3.30409 -0.031136 -0.083635 0.013639 13.14525 5.11990 5.98627 0.031136 -0.083635 -0.013639 19.95303 5.68810 1.41286 -0.090519 -0.039588 -0.030403 18.17323 5.68810 7.87751 0.090519 -0.039588 0.030403 8.44461 2.16915 7.86535 0.090519 0.039588 0.030403 10.22441 2.16915 1.40069 -0.090519 0.039588 -0.030403 19.53560 2.21909 6.09733 -0.003147 0.001804 -0.023364 18.59066 2.21909 3.19303 0.003147 0.001804 0.023364 8.86204 5.63816 3.18087 0.003147 -0.001804 0.023364 9.80698 5.63816 6.08517 -0.003147 -0.001804 -0.023364 3.58458 2.94460 3.09712 -0.022801 0.049112 -0.005258 15.08444 2.94460 6.16892 0.022801 0.049112 0.005258 24.81306 4.91265 6.18108 0.022801 -0.049112 0.005258 13.31320 4.91265 3.10928 -0.022801 -0.049112 -0.005258 12.03005 0.00000 8.01808 0.055123 0.000000 0.061006 6.63897 0.00000 1.24796 -0.055123 -0.000000 -0.061006 1.71645 0.00000 2.06796 0.103349 0.000000 0.046324 16.95257 0.00000 7.19808 -0.103349 0.000000 -0.046324 0.36119 0.00000 2.83410 -0.030706 0.000000 -0.041547 18.30784 0.00000 6.43194 0.030706 0.000000 0.041547 10.75707 0.00000 7.05898 0.030044 0.000000 -0.001618 7.91195 0.00000 2.20706 -0.030044 0.000000 0.001618 9.21745 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0.000000 0.057847 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7096322007 eV energy without entropy= -690.7096322007 energy(sigma->0) = -690.70963220 d Force = 0.6276196E-02[ 0.202E-02, 0.105E-01] d Energy = 0.6334037E-02-0.578E-04 d Force =-0.3331196E+00[-0.301E+00,-0.365E+00] d Ewald = 0.2376577E+01-0.271E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3195274E-02 (-0.1285596E+00) number of electron 559.9999984 magnetization augmentation part 35.0570461 magnetization free energy = -0.677201915699E+03 energy without entropy= -0.677201915699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2547434E-02 (-0.2937660E-02) number of electron 559.9999983 magnetization augmentation part 35.0585646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 0.9481 free energy = -0.677204463133E+03 energy without entropy= -0.677204463133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1732754E-03 (-0.5722373E-04) number of electron 559.9999983 magnetization augmentation part 35.0591761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 1.1008 1.8572 free energy = -0.677204289857E+03 energy without entropy= -0.677204289857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2357687E-04 (-0.3468225E-04) number of electron 559.9999983 magnetization augmentation part 35.0589294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.3376 1.0092 1.0092 free energy = -0.677204266281E+03 energy without entropy= -0.677204266281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.9954645E-05 (-0.7192927E-05) number of electron 559.9999983 magnetization augmentation part 35.0589294 magnetization free energy = -0.677204276235E+03 energy without entropy= -0.677204276235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.024852 -0.001647 -0.031778 17.98102 2.28883 3.95619 0.024852 -0.001647 0.031778 8.25385 5.56898 3.94376 0.024852 0.001647 0.031778 10.41265 5.56898 5.32282 -0.024852 0.001647 -0.031778 19.96327 1.64690 6.76859 0.002114 0.010624 0.009374 18.15756 1.64690 2.52285 -0.002114 0.010624 -0.009374 8.43039 6.21091 2.51042 -0.002114 -0.010624 -0.009374 10.23611 6.21091 6.75616 0.002114 -0.010624 0.009374 3.63811 1.96055 3.01034 0.009295 -0.011307 -0.008956 15.02838 1.96055 6.25624 -0.009295 -0.011307 0.008956 24.75555 5.89726 6.26867 -0.009295 0.011307 0.008956 13.36528 5.89726 3.02277 0.009295 0.011307 -0.008956 22.19354 3.17981 2.67100 -0.049599 -0.007733 0.005455 15.92729 3.17981 6.62044 0.049599 -0.007733 -0.005455 6.20012 4.67800 6.60801 0.049599 0.007733 -0.005455 12.46637 4.67800 2.65857 -0.049599 0.007733 0.005455 12.98248 0.00000 7.73563 0.008260 -0.000000 -0.024781 5.68401 0.00000 1.53095 -0.008260 -0.000000 0.024781 12.00585 0.00000 9.00213 0.013719 -0.000000 -0.032311 6.66064 0.00000 0.26445 -0.013719 -0.000000 0.032311 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7155940816 eV energy without entropy= -690.7155940816 energy(sigma->0) = -690.71559408 d Force = 0.5897466E-02[ 0.400E-02, 0.780E-02] d Energy = 0.5961881E-02-0.644E-04 d Force = 0.5669166E-01[ 0.570E-01, 0.564E-01] d Ewald = 0.3307988E+00-0.274E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005962 1 .order -0.005935 -0.007869 -0.004001 (g-gl).g = 0.223E-01 g.g = 0.255E-01 gl.gl = 0.265E-01 g(Force) = 0.251E-01 g(Stress)= 0.397E-03 ortho = 0.377E-02 gamma = 0.84020 trial = 0.27431 opt step = 0.55804 (harmonic = 0.55804) maximal distance =0.01006735 next E = -690.717636 (d E = -0.00800) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.8640933E-03 (-0.1374907E+00) number of electron 559.9999980 magnetization augmentation part 35.0531867 magnetization free energy = -0.677203402187E+03 energy without entropy= -0.677203402187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2728573E-02 (-0.3147883E-02) number of electron 559.9999980 magnetization augmentation part 35.0547866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 0.9511 free energy = -0.677206130760E+03 energy without entropy= -0.677206130760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1851198E-03 (-0.6016877E-04) number of electron 559.9999980 magnetization augmentation part 35.0553911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 1.0938 1.8830 free energy = -0.677205945641E+03 energy without entropy= -0.677205945641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2710095E-04 (-0.3742148E-04) number of electron 559.9999980 magnetization augmentation part 35.0551245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.3408 1.0122 1.0122 free energy = -0.677205918540E+03 energy without entropy= -0.677205918540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.9839976E-05 (-0.7950561E-05) number of electron 559.9999980 magnetization augmentation part 35.0551245 magnetization free energy = -0.677205928380E+03 energy without entropy= -0.677205928380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6736 2 -34.6736 3 -34.6058 4 -34.6058 5 -34.3673 6 -34.3673 7 -34.3673 8 -34.3673 9 -38.1865 10 -38.6385 11 -38.2949 12 -38.2949 13 -38.4424 14 -38.4424 15 -38.4424 16 -38.4424 17 -94.6181 18 -94.6181 19 -94.6181 20 -94.6181 21 -94.4888 22 -94.4888 23 -94.4888 24 -94.4888 25 -93.4922 26 -93.4922 27 -92.9724 28 -92.9724 29 -92.6891 30 -92.6890 31 -92.6891 32 -92.6890 33 -74.1676 34 -74.1676 35 -74.1676 36 -74.1676 37 -74.2359 38 -74.2359 39 -74.2359 40 -74.2359 41 -74.1463 42 -74.1463 43 -74.1463 44 -74.1463 45 -74.2359 46 -74.2359 47 -74.2359 48 -74.2359 49 -74.2691 50 -74.2691 51 -74.2691 52 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XC(G=0): -8.9413 alpha+bet : -8.3389 Fermi energy: 0.3413124508 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4178 2.00000 2 -27.4177 2.00000 3 -27.3565 2.00000 4 -27.3564 2.00000 5 -27.1181 2.00000 6 -27.1179 2.00000 7 -27.1114 2.00000 8 -27.1111 2.00000 9 -23.1620 2.00000 10 -23.1508 2.00000 11 -23.0930 2.00000 12 -23.0898 2.00000 13 -22.9926 2.00000 14 -22.9862 2.00000 15 -22.9248 2.00000 16 -22.9194 2.00000 17 -19.6606 2.00000 18 -19.6256 2.00000 19 -19.5809 2.00000 20 -19.5387 2.00000 21 -19.5153 2.00000 22 -19.4789 2.00000 23 -19.4069 2.00000 24 -19.4019 2.00000 25 -19.3986 2.00000 26 -19.3403 2.00000 27 -19.3398 2.00000 28 -19.3269 2.00000 29 -19.3230 2.00000 30 -19.3208 2.00000 31 -19.3110 2.00000 32 -19.2926 2.00000 33 -19.1334 2.00000 34 -19.1315 2.00000 35 -19.1153 2.00000 36 -19.1038 2.00000 37 -18.9942 2.00000 38 -18.9467 2.00000 39 -18.9343 2.00000 40 -18.9114 2.00000 41 -18.9026 2.00000 42 -18.8970 2.00000 43 -18.8923 2.00000 44 -18.8626 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7.6741 0.00000 296 7.7108 0.00000 297 7.7550 0.00000 298 7.8402 0.00000 299 7.9641 0.00000 300 8.0094 0.00000 301 8.0341 0.00000 302 8.0483 0.00000 303 8.0900 0.00000 304 8.2047 0.00000 305 8.2209 0.00000 306 8.2658 0.00000 307 8.2962 0.00000 308 8.3029 0.00000 309 8.3722 0.00000 310 8.4042 0.00000 311 8.4862 0.00000 312 8.4934 0.00000 313 8.5098 0.00000 314 8.5110 0.00000 315 8.5356 0.00000 316 8.5759 0.00000 317 8.5845 0.00000 318 8.5867 0.00000 319 8.5931 0.00000 320 8.6575 0.00000 321 8.6776 0.00000 322 8.7352 0.00000 323 8.7871 0.00000 324 8.8503 0.00000 325 8.8631 0.00000 326 8.9051 0.00000 327 8.9622 0.00000 328 8.9739 0.00000 329 8.9876 0.00000 330 9.0073 0.00000 331 9.0217 0.00000 332 9.0823 0.00000 333 9.1219 0.00000 334 9.1622 0.00000 335 9.2081 0.00000 336 9.2337 0.00000 337 9.2347 0.00000 338 9.2805 0.00000 339 9.2972 0.00000 340 9.3762 0.00000 341 9.4029 0.00000 342 9.4052 0.00000 343 9.4151 0.00000 344 9.4712 0.00000 345 9.4758 0.00000 346 9.5103 0.00000 347 9.5366 0.00000 348 9.5434 0.00000 349 9.5434 0.00000 350 9.5571 0.00000 351 9.5869 0.00000 352 9.6472 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4177 2.00000 2 -27.4177 2.00000 3 -27.3565 2.00000 4 -27.3564 2.00000 5 -27.1181 2.00000 6 -27.1179 2.00000 7 -27.1113 2.00000 8 -27.1112 2.00000 9 -23.1611 2.00000 10 -23.1516 2.00000 11 -23.0939 2.00000 12 -23.0888 2.00000 13 -22.9929 2.00000 14 -22.9858 2.00000 15 -22.9243 2.00000 16 -22.9199 2.00000 17 -19.6604 2.00000 18 -19.6257 2.00000 19 -19.5801 2.00000 20 -19.5398 2.00000 21 -19.5138 2.00000 22 -19.4811 2.00000 23 -19.4058 2.00000 24 -19.4034 2.00000 25 -19.3957 2.00000 26 -19.3469 2.00000 27 -19.3362 2.00000 28 -19.3290 2.00000 29 -19.3237 2.00000 30 -19.3173 2.00000 31 -19.3078 2.00000 32 -19.2942 2.00000 33 -19.1332 2.00000 34 -19.1321 2.00000 35 -19.1120 2.00000 36 -19.1065 2.00000 37 -18.9931 2.00000 38 -18.9490 2.00000 39 -18.9341 2.00000 40 -18.9092 2.00000 41 -18.9040 2.00000 42 -18.8995 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0.011160 12.46402 4.68090 2.66073 -0.081288 -0.005073 -0.011160 12.98167 0.00000 7.73707 0.057468 -0.000000 -0.043280 5.68221 0.00000 1.53007 -0.057468 -0.000000 0.043280 12.00654 0.00000 9.00259 0.006933 -0.000000 -0.005902 6.65734 0.00000 0.26456 -0.006933 -0.000000 0.005902 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7176617301 eV energy without entropy= -690.7176617301 energy(sigma->0) = -690.71766173 d Force = 0.2086401E-02[ 0.374E-04, 0.414E-02] d Energy = 0.2067649E-02 0.188E-04 d Force = 0.5896514E-01[ 0.590E-01, 0.589E-01] d Ewald = 0.3417354E+00-0.283E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2613346E-02 (-0.1383006E+00) number of electron 559.9999977 magnetization augmentation part 35.0542380 magnetization free energy = -0.677208531886E+03 energy without entropy= -0.677208531886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.2826564E-02 (-0.3104175E-02) number of electron 559.9999977 magnetization augmentation part 35.0543216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8607 0.8607 free energy = -0.677211358450E+03 energy without entropy= -0.677211358450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.1258039E-03 (-0.5642527E-04) number of electron 559.9999977 magnetization augmentation part 35.0549645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 1.0237 2.0821 free energy = -0.677211232646E+03 energy without entropy= -0.677211232646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2130109E-05 (-0.5051577E-04) number of electron 559.9999977 magnetization augmentation part 35.0557156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.2867 0.9840 0.8796 free energy = -0.677211230516E+03 energy without entropy= -0.677211230516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.3811874E-05 (-0.9258612E-05) number of electron 559.9999977 magnetization augmentation part 35.0557156 magnetization free energy = -0.677211234328E+03 energy without entropy= -0.677211234328E+03 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0.178E-14 0.120E-10 -.180E-11 -.113E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26635 0.00000 3.98631 0.001068 0.000000 0.003994 5.39524 0.00000 5.28138 -0.001068 0.000000 -0.003994 2.99594 0.00000 8.43949 -0.011509 0.000000 0.009817 15.66565 0.00000 0.82820 0.011509 0.000000 -0.009817 22.57284 4.95178 7.83435 0.004403 0.015153 -0.000428 15.53758 4.95178 1.45898 -0.004403 0.015153 0.000428 5.81317 2.90696 1.44616 -0.004403 -0.015153 0.000428 12.84842 2.90696 7.82153 0.004403 -0.015153 -0.000428 9.33079 0.00000 4.63384 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46858 3.92937 4.62743 -0.000000 0.000000 0.000000 14.19300 3.92937 4.64025 -0.000000 0.000000 0.000000 19.25655 3.96109 2.34503 0.008475 0.018495 -0.030404 18.85387 3.96109 6.94830 -0.008475 0.018495 0.030404 9.12945 3.89765 6.93548 -0.008475 -0.018495 0.030404 9.53214 3.89765 2.33221 0.008475 -0.018495 -0.030404 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0.043417 6.65401 0.00000 0.26463 -0.001054 0.000000 -0.043417 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7227780522 eV energy without entropy= -690.7227780522 energy(sigma->0) = -690.72277805 d Force = 0.5136514E-02[ 0.420E-02, 0.607E-02] d Energy = 0.5116322E-02 0.202E-04 d Force =-0.1256511E+01[-0.125E+01,-0.126E+01] d Ewald =-0.1129193E+01-0.127E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005116 1 .order -0.005096 -0.006029 -0.004164 (g-gl).g = 0.264E-01 g.g = 0.212E-01 gl.gl = 0.255E-01 g(Force) = 0.211E-01 g(Stress)= 0.128E-03 ortho =-0.146E-03 gamma = 1.03546 trial = 0.28632 opt step = 0.92542 (harmonic = 0.92542) maximal distance =0.01985871 next E = -690.727405 (d E = -0.00974) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.8300545E-02 (-0.6891711E+00) number of electron 559.9999975 magnetization augmentation part 35.0540045 magnetization free energy = -0.677202929971E+03 energy without entropy= -0.677202929971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.1403566E-01 (-0.1543109E-01) number of electron 559.9999975 magnetization augmentation part 35.0542610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 0.8558 free energy = -0.677216965630E+03 energy without entropy= -0.677216965630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.6297179E-03 (-0.2814014E-03) number of electron 559.9999975 magnetization augmentation part 35.0553885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5543 1.0177 2.0909 free energy = -0.677216335912E+03 energy without entropy= -0.677216335912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2714635E-04 (-0.2566778E-03) number of electron 559.9999975 magnetization augmentation part 35.0570214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.2872 0.9904 0.8556 free energy = -0.677216308766E+03 energy without entropy= -0.677216308766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1890081E-04 (-0.4647419E-04) number of electron 559.9999975 magnetization augmentation part 35.0560268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 2.5517 1.0634 1.0634 0.7702 free energy = -0.677216327666E+03 energy without entropy= -0.677216327666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1336630E-05 (-0.9042289E-05) number of electron 559.9999975 magnetization augmentation part 35.0560268 magnetization free energy = -0.677216326330E+03 energy without entropy= -0.677216326330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6802 2 -34.6802 3 -34.6091 4 -34.6091 5 -34.3688 6 -34.3688 7 -34.3688 8 -34.3688 9 -38.1852 10 -38.6131 11 -38.2858 12 -38.2858 13 -38.4354 14 -38.4354 15 -38.4354 16 -38.4354 17 -94.6010 18 -94.6010 19 -94.6010 20 -94.6010 21 -94.4977 22 -94.4977 23 -94.4977 24 -94.4977 25 -93.4930 26 -93.4930 27 -92.9747 28 -92.9747 29 -92.7040 30 -92.7040 31 -92.7040 32 -92.7040 33 -74.2016 34 -74.2016 35 -74.2016 36 -74.2016 37 -74.2151 38 -74.2151 39 -74.2151 40 -74.2151 41 -74.1272 42 -74.1272 43 -74.1272 44 -74.1272 45 -74.2344 46 -74.2344 47 -74.2344 48 -74.2344 49 -74.2577 50 -74.2577 51 -74.2577 52 -74.2577 53 -74.1595 54 -74.1595 55 -74.1595 56 -74.1595 57 -74.2559 58 -74.2559 59 -74.2559 60 -74.2559 61 -73.8494 62 -73.8494 63 -73.8494 64 -73.8494 65 -74.6591 66 -74.6591 67 -74.0602 68 -74.0602 69 -74.5205 70 -74.5205 71 -74.5205 72 -74.5205 73 -74.6834 74 -74.6834 75 -74.6834 76 -74.6834 77 -74.8851 78 -74.8851 79 -74.8851 80 -74.8851 81 -74.5885 82 -74.5885 83 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0.26481 0.011540 -0.000000 -0.155673 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7274429250 eV energy without entropy= -690.7274429250 energy(sigma->0) = -690.72744292 d Force = 0.4660784E-02[-0.498E-04, 0.937E-02] d Energy = 0.4664873E-02-0.409E-05 d Force =-0.2767448E+01[-0.274E+01,-0.279E+01] d Ewald =-0.2484093E+01-0.283E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3927530E-02 (-0.6790883E-01) number of electron 559.9999977 magnetization augmentation part 35.0589965 magnetization free energy = -0.677220255197E+03 energy without entropy= -0.677220255197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1422256E-02 (-0.1533335E-02) number of electron 559.9999977 magnetization augmentation part 35.0576198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8842 0.8842 free energy = -0.677221677453E+03 energy without entropy= -0.677221677453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.4419409E-04 (-0.2602247E-04) number of electron 559.9999977 magnetization augmentation part 35.0575302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 1.0302 1.8927 free energy = -0.677221633258E+03 energy without entropy= -0.677221633258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.2277127E-05 (-0.2054169E-04) number of electron 559.9999977 magnetization augmentation part 35.0580911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.2390 1.0293 0.8769 free energy = -0.677221635536E+03 energy without entropy= -0.677221635536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6272 total energy-change (2. order) :-0.2990964E-05 (-0.3257615E-05) number of electron 559.9999977 magnetization augmentation part 35.0580911 magnetization free energy = -0.677221638527E+03 energy without entropy= -0.677221638527E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.26397 0.013444 -0.000000 -0.120029 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7321613773 eV energy without entropy= -690.7321613773 energy(sigma->0) = -690.73216138 d Force = 0.4691871E-02[ 0.432E-02, 0.506E-02] d Energy = 0.4718452E-02-0.266E-04 d Force =-0.7873410E+00[-0.783E+00,-0.792E+00] d Ewald =-0.1057103E+01 0.270E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004718 1 .order -0.004708 -0.005081 -0.004335 (g-gl).g = 0.409E-01 g.g = 0.479E-01 gl.gl = 0.212E-01 g(Force) = 0.476E-01 g(Stress)= 0.307E-03 ortho =-0.141E-03 gamma = 1.92838 trial = 0.10664 opt step = 0.42657 (harmonic = 0.72638) maximal distance =0.01963223 next E = -690.744748 (d E = -0.01730) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4214746E-03 (-0.6095790E+00) number of electron 559.9999984 magnetization augmentation part 35.0684469 magnetization free energy = -0.677221214061E+03 energy without entropy= -0.677221214061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1250196E-01 (-0.1353159E-01) number of electron 559.9999984 magnetization augmentation part 35.0643782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 0.8758 free energy = -0.677233716020E+03 energy without entropy= -0.677233716020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4428280E-03 (-0.2291607E-03) number of electron 559.9999984 magnetization augmentation part 35.0638130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 1.0306 1.8858 free energy = -0.677233273193E+03 energy without entropy= -0.677233273193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.5767724E-05 (-0.1910574E-03) number of electron 559.9999984 magnetization augmentation part 35.0653858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 2.2239 1.0306 0.8749 free energy = -0.677233267425E+03 energy without entropy= -0.677233267425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.2759197E-04 (-0.3070784E-04) number of electron 559.9999984 magnetization augmentation part 35.0648971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.4397 1.0887 1.0887 0.8114 free energy = -0.677233295017E+03 energy without entropy= -0.677233295017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.9897703E-06 (-0.5920085E-05) number of electron 559.9999984 magnetization augmentation part 35.0648971 magnetization free energy = -0.677233296007E+03 energy without entropy= -0.677233296007E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6762 2 -34.6762 3 -34.6152 4 -34.6152 5 -34.3736 6 -34.3736 7 -34.3736 8 -34.3736 9 -38.1644 10 -38.6120 11 -38.2832 12 -38.2832 13 -38.4380 14 -38.4380 15 -38.4380 16 -38.4380 17 -94.6008 18 -94.6008 19 -94.6008 20 -94.6008 21 -94.5010 22 -94.5010 23 -94.5010 24 -94.5010 25 -93.4951 26 -93.4951 27 -92.9688 28 -92.9688 29 -92.7107 30 -92.7107 31 -92.7107 32 -92.7107 33 -74.2025 34 -74.2025 35 -74.2025 36 -74.2025 37 -74.2323 38 -74.2323 39 -74.2323 40 -74.2323 41 -74.1321 42 -74.1321 43 -74.1321 44 -74.1321 45 -74.2180 46 -74.2180 47 -74.2180 48 -74.2180 49 -74.2576 50 -74.2576 51 -74.2576 52 -74.2576 53 -74.1659 54 -74.1659 55 -74.1659 56 -74.1659 57 -74.2458 58 -74.2458 59 -74.2458 60 -74.2458 61 -73.8556 62 -73.8556 63 -73.8556 64 -73.8556 65 -74.6569 66 -74.6569 67 -74.0528 68 -74.0528 69 -74.5329 70 -74.5329 71 -74.5329 72 -74.5329 73 -74.6825 74 -74.6825 75 -74.6825 76 -74.6825 77 -74.8914 78 -74.8914 79 -74.8914 80 -74.8914 81 -74.5861 82 -74.5861 83 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8.5400 0.00000 316 8.5586 0.00000 317 8.5665 0.00000 318 8.6063 0.00000 319 8.6156 0.00000 320 8.6799 0.00000 321 8.6885 0.00000 322 8.7414 0.00000 323 8.8303 0.00000 324 8.8605 0.00000 325 8.8645 0.00000 326 8.9118 0.00000 327 8.9558 0.00000 328 8.9869 0.00000 329 9.0135 0.00000 330 9.0138 0.00000 331 9.0427 0.00000 332 9.0971 0.00000 333 9.1309 0.00000 334 9.1499 0.00000 335 9.2191 0.00000 336 9.2530 0.00000 337 9.2601 0.00000 338 9.2689 0.00000 339 9.3080 0.00000 340 9.3853 0.00000 341 9.3981 0.00000 342 9.4082 0.00000 343 9.4159 0.00000 344 9.4754 0.00000 345 9.4910 0.00000 346 9.5309 0.00000 347 9.5327 0.00000 348 9.5528 0.00000 349 9.5561 0.00000 350 9.5795 0.00000 351 9.5934 0.00000 352 9.6636 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4200 2.00000 2 -27.4200 2.00000 3 -27.3658 2.00000 4 -27.3658 2.00000 5 -27.1243 2.00000 6 -27.1242 2.00000 7 -27.1176 2.00000 8 -27.1174 2.00000 9 -23.1828 2.00000 10 -23.1733 2.00000 11 -23.1154 2.00000 12 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0.00000 vdW -13.53883 -14.77352 -13.74357 -0.00000 0.00000 0.14295 ------------------------------------------------------------------------------------- Total 1.28275 0.70111 0.91045 0.00000 0.00000 0.16149 in kB 1.45484 0.79516 1.03259 0.00000 0.00000 0.18316 external pressure = 1.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1412.66 direct lattice vectors reciprocal lattice vectors 19.437089870 0.000000000 0.025643938 0.051442255 -0.063606507 0.004378059 9.718544935 7.860830944 0.012821969 0.000000000 0.127213014 0.000000000 -0.786775668 0.000000000 9.244625871 -0.000142697 0.000000000 0.108158810 length of vectors 19.437106787 12.499717724 9.278045239 0.081922285 0.127213014 0.108158904 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.016468 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7420350902 eV energy without entropy= -690.7420350902 energy(sigma->0) = -690.74203509 d Force = 0.9871886E-02[ 0.678E-02, 0.130E-01] d Energy = 0.9873713E-02-0.183E-05 d Force =-0.2309932E+01[-0.227E+01,-0.235E+01] d Ewald =-0.3120601E+01 0.811E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4318993E-01 (-0.2440083E+01) number of electron 559.9999983 magnetization augmentation part 35.0857072 magnetization free energy = -0.677190105090E+03 energy without entropy= -0.677190105090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.5003655E-01 (-0.5400443E-01) number of electron 559.9999983 magnetization augmentation part 35.0776994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8752 0.8752 free energy = -0.677240141638E+03 energy without entropy= -0.677240141638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1776615E-02 (-0.9124722E-03) number of electron 559.9999983 magnetization augmentation part 35.0755267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 1.0298 1.8927 free energy = -0.677238365023E+03 energy without entropy= -0.677238365023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.3237963E-04 (-0.7615852E-03) number of electron 559.9999983 magnetization augmentation part 35.0781849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 2.2284 1.0328 0.8744 free energy = -0.677238332643E+03 energy without entropy= -0.677238332643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1146288E-03 (-0.1234320E-03) number of electron 559.9999983 magnetization augmentation part 35.0772543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.4394 1.0897 1.0897 0.8095 free energy = -0.677238447272E+03 energy without entropy= -0.677238447272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4059417E-05 (-0.2331413E-04) number of electron 559.9999983 magnetization augmentation part 35.0764835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 2.4751 1.1746 1.1746 0.8622 0.8622 free energy = -0.677238451332E+03 energy without entropy= -0.677238451332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.9821633E-05 (-0.2795541E-05) number of electron 559.9999983 magnetization augmentation part 35.0764835 magnetization free energy = -0.677238441510E+03 energy without entropy= -0.677238441510E+03 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-.169E-13 0.279E-11 0.914E-11 -.104E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25101 0.00000 3.99138 -0.008177 0.000000 0.004989 5.39007 0.00000 5.28094 0.008177 0.000000 -0.004989 2.99892 0.00000 8.45908 0.007207 0.000000 0.003834 15.64217 0.00000 0.81324 -0.007207 0.000000 -0.003834 22.55529 4.95600 7.83473 -0.018420 0.017122 0.021254 15.51364 4.95600 1.46249 0.018420 0.017122 -0.021254 5.79972 2.90682 1.45004 0.018420 -0.017122 -0.021254 12.84137 2.90682 7.82228 -0.018420 -0.017122 0.021254 9.32054 0.00000 4.63616 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46358 3.93141 4.62994 0.000000 0.000000 0.000000 14.17750 3.93141 4.64239 0.000000 0.000000 0.000000 19.23120 3.96193 2.34809 0.042870 0.034733 -0.017711 18.83773 3.96193 6.94913 -0.042870 0.034733 0.017711 9.12381 3.90088 6.93668 -0.042870 -0.034733 0.017711 9.51728 3.90088 2.33564 0.042870 -0.034733 -0.017711 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0.000000 -0.185554 6.62409 0.00000 0.25645 0.032517 0.000000 0.185554 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7435208746 eV energy without entropy= -690.7435208746 energy(sigma->0) = -690.74352087 d Force = 0.1986328E-02[-0.958E-02, 0.136E-01] d Energy = 0.1485784E-02 0.501E-03 d Force =-0.4375295E+01[-0.421E+01,-0.454E+01] d Ewald =-0.6003508E+01 0.163E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.8368528E-02 (-0.4574372E+00) number of electron 559.9999986 magnetization augmentation part 35.0694472 magnetization free energy = -0.677230082804E+03 energy without entropy= -0.677230082804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.9327488E-02 (-0.1016706E-01) number of electron 559.9999986 magnetization augmentation part 35.0730224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8752 0.8752 free energy = -0.677239410291E+03 energy without entropy= -0.677239410291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3465168E-03 (-0.1710130E-03) number of electron 559.9999986 magnetization augmentation part 35.0724599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 1.0268 1.9045 free energy = -0.677239063775E+03 energy without entropy= -0.677239063775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.9703101E-05 (-0.1483159E-03) number of electron 559.9999986 magnetization augmentation part 35.0707754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 2.2216 1.0279 0.8671 free energy = -0.677239054072E+03 energy without entropy= -0.677239054072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.2137818E-04 (-0.2329243E-04) number of electron 559.9999986 magnetization augmentation part 35.0712308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 2.4349 1.0863 1.0863 0.8140 free energy = -0.677239075450E+03 energy without entropy= -0.677239075450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6432 total energy-change (2. order) :-0.1282118E-05 (-0.4482386E-05) number of electron 559.9999986 magnetization augmentation part 35.0712308 magnetization free energy = -0.677239076732E+03 energy without entropy= -0.677239076732E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6722 2 -34.6722 3 -34.6213 4 -34.6213 5 -34.3785 6 -34.3785 7 -34.3785 8 -34.3785 9 -38.1434 10 -38.6116 11 -38.2817 12 -38.2817 13 -38.4400 14 -38.4400 15 -38.4400 16 -38.4400 17 -94.5999 18 -94.5999 19 -94.5999 20 -94.5999 21 -94.5049 22 -94.5049 23 -94.5049 24 -94.5049 25 -93.4972 26 -93.4972 27 -92.9655 28 -92.9655 29 -92.7170 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24.72140 5.91687 6.26461 0.000552 0.069873 0.007365 13.35553 5.91687 3.03204 -0.000552 0.069873 -0.007365 22.15481 3.15565 2.69102 0.019762 -0.028936 0.020590 15.92213 3.15565 6.60564 -0.019762 -0.028936 -0.020590 6.20620 4.70631 6.59303 -0.019762 0.028936 -0.020590 12.43888 4.70631 2.67840 0.019762 0.028936 0.020590 12.98530 0.00000 7.74325 -0.019640 0.000000 -0.044405 5.65979 0.00000 1.52818 0.019640 0.000000 0.044405 12.01514 0.00000 9.01281 -0.026487 0.000000 -0.098877 6.62994 0.00000 0.25862 0.026487 0.000000 0.098877 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7457668288 eV energy without entropy= -690.7457668288 energy(sigma->0) = -690.74576683 d Force = 0.1999691E-02[-0.145E-03, 0.414E-02] d Energy = 0.2245954E-02-0.246E-03 d Force = 0.1853632E+01[ 0.189E+01, 0.182E+01] d Ewald = 0.2560991E+01-0.707E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.7751034E-02 (-0.2242431E+00) number of electron 559.9999984 magnetization augmentation part 35.0794315 magnetization free energy = -0.677246826484E+03 energy without entropy= -0.677246826484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.4389234E-02 (-0.4990342E-02) number of electron 559.9999984 magnetization augmentation part 35.0697093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 0.8906 free energy = -0.677251215718E+03 energy without entropy= -0.677251215718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2175631E-03 (-0.8078132E-04) number of electron 559.9999984 magnetization augmentation part 35.0677977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 1.0158 2.0887 free energy = -0.677250998155E+03 energy without entropy= -0.677250998155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6078597E-05 (-0.8785149E-04) number of electron 559.9999984 magnetization augmentation part 35.0692606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.2656 1.0005 0.9051 free energy = -0.677250992076E+03 energy without entropy= -0.677250992076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1277382E-05 (-0.1439200E-04) number of electron 559.9999984 magnetization augmentation part 35.0693433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.4549 1.1042 1.1042 0.7998 free energy = -0.677250993353E+03 energy without entropy= -0.677250993353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.2312081E-05 (-0.2752676E-05) number of electron 559.9999984 magnetization augmentation part 35.0693433 magnetization free energy = -0.677250991041E+03 energy without entropy= -0.677250991041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6782 2 -34.6782 3 -34.6259 4 -34.6259 5 -34.3819 6 -34.3819 7 -34.3819 8 -34.3819 9 -38.1464 10 -38.6165 11 -38.2841 12 -38.2841 13 -38.4368 14 -38.4368 15 -38.4368 16 -38.4368 17 -94.6046 18 -94.6046 19 -94.6046 20 -94.6046 21 -94.5034 22 -94.5034 23 -94.5034 24 -94.5034 25 -93.5057 26 -93.5057 27 -92.9664 28 -92.9664 29 -92.7235 30 -92.7235 31 -92.7235 32 -92.7235 33 -74.2000 34 -74.2000 35 -74.2000 36 -74.2000 37 -74.2407 38 -74.2407 39 -74.2407 40 -74.2407 41 -74.1352 42 -74.1352 43 -74.1352 44 -74.1352 45 -74.2114 46 -74.2114 47 -74.2114 48 -74.2114 49 -74.2606 50 -74.2606 51 -74.2606 52 -74.2606 53 -74.1716 54 -74.1716 55 -74.1716 56 -74.1716 57 -74.2454 58 -74.2454 59 -74.2454 60 -74.2454 61 -73.8614 62 -73.8614 63 -73.8614 64 -73.8614 65 -74.6572 66 -74.6572 67 -74.0466 68 -74.0466 69 -74.5484 70 -74.5484 71 -74.5484 72 -74.5484 73 -74.6732 74 -74.6732 75 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9.7200 0.00000 -------------------------------------------------------------------------------------------------------- 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 -14.755 0.282 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.282 -2.247 0.000 -0.002 -0.002 0.000 -0.002 -0.002 0.000 0.000 -16.573 0.000 0.000 -16.333 0.000 0.000 -0.001 -0.002 0.000 -16.580 0.003 0.000 -16.339 0.002 -0.002 -0.002 0.000 0.003 -16.578 0.000 0.002 -16.337 0.000 0.000 -16.333 0.000 0.000 -16.089 0.000 0.000 -0.001 -0.002 0.000 -16.339 0.002 0.000 -16.095 0.002 -0.002 -0.002 0.000 0.002 -16.337 0.000 0.002 -16.093 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.002 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.002 0.001 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.000 -0.023 -0.039 0.000 0.024 0.039 0.000 0.000 0.001 -0.001 0.001 -0.004 0.263 0.000 0.106 0.035 0.000 -0.091 -0.014 0.000 0.000 -0.002 0.000 -0.004 0.000 0.000 3.888 0.000 0.000 -1.836 0.000 0.000 0.053 0.005 0.000 0.000 0.000 -0.023 0.106 0.000 3.408 0.057 0.000 -1.437 -0.034 0.000 0.000 0.042 -0.008 -0.000 -0.039 0.035 0.000 0.057 3.479 0.000 -0.034 -1.486 0.000 0.000 -0.020 -0.004 -0.017 0.000 0.000 -1.836 0.000 0.000 1.797 0.000 0.000 -0.042 -0.004 0.000 0.000 0.000 0.024 -0.091 0.000 -1.437 -0.034 0.000 1.475 0.011 0.000 0.000 -0.035 0.011 0.000 0.039 -0.014 0.000 -0.034 -1.486 0.000 0.011 1.504 0.000 0.000 0.015 0.005 0.018 0.000 0.000 0.053 0.000 0.000 -0.042 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 -0.002 0.000 0.042 -0.020 0.000 -0.035 0.015 0.000 0.000 0.008 0.002 -0.001 -0.001 0.000 0.000 -0.008 -0.004 0.000 0.011 0.005 0.000 0.000 0.002 0.003 0.000 0.001 -0.004 0.000 -0.000 -0.017 0.000 0.000 0.018 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3155103 Edisp (eV): -13.50222 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1221.95874 1221.95874 1221.95874 Ewald -5896.19700 -8596.96114 -7473.70863 0.00000 -0.00000 418.74652 Hartree 5459.43730 3635.08255 4253.14437 -0.00001 -0.00007 240.14618 E(xc) -2513.06810 -2516.92799 -2514.38067 0.00023 0.00002 1.48281 Local -7932.69378 -3598.45309 -5150.79009 0.00191 0.00011 -612.95009 n-local -694.68247 -701.73832 -694.77865 0.00452 -0.00001 -1.71745 augment 157.08164 169.05901 155.67977 -0.00071 0.00038 -2.34581 Kinetic 10213.66154 10403.41488 10217.38863 0.00334 -0.00058 -42.95662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.55221 -14.77435 -13.74666 -0.00000 0.00000 0.14231 ------------------------------------------------------------------------------------- Total 1.94566 0.66028 0.76680 0.00000 0.00000 0.54786 in kB 2.20602 0.74864 0.86941 0.00000 0.00000 0.62117 external pressure = 1.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1413.09 direct lattice vectors reciprocal lattice vectors 19.431388737 0.000000000 0.025646936 0.051457349 -0.063588985 0.004376675 9.715694368 7.862997029 0.012823468 0.000000000 0.127177970 0.000000000 -0.786547243 0.000000000 9.247575884 -0.000142710 0.000000000 0.108124309 length of vectors 19.431405662 12.498864099 9.280965267 0.081918088 0.127177970 0.108124403 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.106282 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7532095924 eV energy without entropy= -690.7532095924 energy(sigma->0) = -690.75320959 d Force = 0.7194005E-02[ 0.613E-02, 0.826E-02] d Energy = 0.7442764E-02-0.249E-03 d Force = 0.2625409E+00[ 0.272E+00, 0.253E+00] d Ewald =-0.1834904E+01 0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007443 1 .order -0.007430 -0.008555 -0.006305 (g-gl).g = 0.608E-01 g.g = 0.586E-01 gl.gl = 0.479E-01 g(Force) = 0.558E-01 g(Stress)= 0.285E-02 ortho =-0.145E-03 gamma = 1.26847 trial = 0.14636 opt step = 0.55649 (harmonic = 0.55649) maximal distance =0.03097050 next E = -690.762031 (d E = -0.01626) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1220549E-01 (-0.1763249E+01) number of electron 559.9999976 magnetization augmentation part 35.0918521 magnetization free energy = -0.677238787860E+03 energy without entropy= -0.677238787860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.3512227E-01 (-0.3950524E-01) number of electron 559.9999976 magnetization augmentation part 35.0647515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 0.8901 free energy = -0.677273910135E+03 energy without entropy= -0.677273910135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1590508E-02 (-0.6424932E-03) number of electron 559.9999976 magnetization augmentation part 35.0583576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 1.0179 2.0870 free energy = -0.677272319627E+03 energy without entropy= -0.677272319627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1053964E-04 (-0.6672352E-03) number of electron 559.9999976 magnetization augmentation part 35.0620609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2731 1.0054 0.9130 free energy = -0.677272330166E+03 energy without entropy= -0.677272330166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2931229E-04 (-0.1101176E-03) number of electron 559.9999976 magnetization augmentation part 35.0623558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.4766 1.1109 1.1109 0.7985 free energy = -0.677272359479E+03 energy without entropy= -0.677272359479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.7712915E-05 (-0.2138823E-04) number of electron 559.9999976 magnetization augmentation part 35.0619292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.4445 0.9167 0.9167 1.1692 1.1692 free energy = -0.677272351766E+03 energy without entropy= -0.677272351766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.1029443E-04 (-0.2712677E-05) number of electron 559.9999976 magnetization augmentation part 35.0622980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.5580 1.3616 1.3616 0.8024 1.0046 1.0046 free energy = -0.677272341471E+03 energy without entropy= -0.677272341471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.2235160E-05 (-0.1126646E-05) number of electron 559.9999976 magnetization augmentation part 35.0622980 magnetization free energy = -0.677272339236E+03 energy without entropy= -0.677272339236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6970 2 -34.6970 3 -34.6411 4 -34.6411 5 -34.3937 6 -34.3937 7 -34.3937 8 -34.3937 9 -38.1516 10 -38.6286 11 -38.2919 12 -38.2919 13 -38.4259 14 -38.4259 15 -38.4259 16 -38.4259 17 -94.6169 18 -94.6169 19 -94.6169 20 -94.6169 21 -94.5004 22 -94.5004 23 -94.5004 24 -94.5004 25 -93.5301 26 -93.5301 27 -92.9702 28 -92.9702 29 -92.7435 30 -92.7435 31 -92.7435 32 -92.7435 33 -74.1894 34 -74.1894 35 -74.1894 36 -74.1894 37 -74.2247 38 -74.2247 39 -74.2247 40 -74.2247 41 -74.1328 42 -74.1328 43 -74.1328 44 -74.1328 45 -74.2334 46 -74.2334 47 -74.2334 48 -74.2334 49 -74.2674 50 -74.2674 51 -74.2674 52 -74.2674 53 -74.1697 54 -74.1697 55 -74.1697 56 -74.1697 57 -74.2687 58 -74.2687 59 -74.2687 60 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-.364E-13 -.888E-15 -.533E-14 0.256E-11 0.207E-11 -.681E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25253 0.00000 3.99560 -0.000659 0.000000 -0.001882 5.39163 0.00000 5.28264 0.000659 0.000000 0.001882 3.00214 0.00000 8.46784 0.010146 0.000000 -0.001017 15.64201 0.00000 0.81040 -0.010146 -0.000000 0.001017 22.56049 4.95898 7.83987 -0.025770 0.007997 0.031646 15.51376 4.95898 1.46521 0.025770 0.007997 -0.031646 5.79871 2.90694 1.45179 0.025770 -0.007997 -0.031646 12.84544 2.90694 7.82645 -0.025770 -0.007997 0.031646 9.32208 0.00000 4.63912 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.46456 3.93296 4.63241 -0.000000 0.000000 -0.000000 14.17960 3.93296 4.64583 -0.000000 0.000000 -0.000000 19.23335 3.96418 2.35135 0.046126 0.014686 -0.022834 18.84090 3.96418 6.95373 -0.046126 0.014686 0.022834 9.12585 3.90174 6.94031 -0.046126 -0.014686 0.022834 9.51830 3.90174 2.33793 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12.02548 0.00000 9.02161 -0.029947 0.000000 -0.127972 6.61868 0.00000 0.25663 0.029947 0.000000 0.127972 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7618209183 eV energy without entropy= -690.7618209183 energy(sigma->0) = -690.76182092 d Force = 0.8324990E-02[-0.517E-03, 0.172E-01] d Energy = 0.8611326E-02-0.286E-03 d Force = 0.8274533E+00[ 0.895E+00, 0.760E+00] d Ewald =-0.5050598E+01 0.588E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.9710388E-02 (-0.3477088E+00) number of electron 559.9999975 magnetization augmentation part 35.0732443 magnetization free energy = -0.677282051860E+03 energy without entropy= -0.677282051860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.6452408E-02 (-0.7612615E-02) number of electron 559.9999975 magnetization augmentation part 35.0571974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 0.8857 free energy = -0.677288504268E+03 energy without entropy= -0.677288504268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2772925E-03 (-0.1385186E-03) number of electron 559.9999975 magnetization augmentation part 35.0555850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 1.0201 1.8989 free energy = -0.677288226975E+03 energy without entropy= -0.677288226975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.7808005E-05 (-0.1166351E-03) number of electron 559.9999975 magnetization augmentation part 35.0585401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.2229 0.9877 0.8602 free energy = -0.677288219167E+03 energy without entropy= -0.677288219167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1085063E-04 (-0.1850404E-04) number of electron 559.9999975 magnetization augmentation part 35.0585662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 2.4114 1.0635 1.0635 0.8190 free energy = -0.677288230018E+03 energy without entropy= -0.677288230018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.2088047E-05 (-0.4108591E-05) number of electron 559.9999975 magnetization augmentation part 35.0585662 magnetization free energy = -0.677288227930E+03 energy without entropy= -0.677288227930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6996 2 -34.6996 3 -34.6446 4 -34.6446 5 -34.3993 6 -34.3993 7 -34.3993 8 -34.3993 9 -38.1430 10 -38.6239 11 -38.2902 12 -38.2902 13 -38.4331 14 -38.4331 15 -38.4331 16 -38.4331 17 -94.6170 18 -94.6170 19 -94.6170 20 -94.6170 21 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0.043218 17.60238 6.49723 5.16252 -0.030636 -0.067030 -0.043218 7.88636 1.36969 5.14855 -0.030636 0.067030 -0.043218 10.76018 1.36969 4.13234 0.030636 0.067030 0.043218 20.04332 1.42282 8.77344 -0.018542 -0.030125 -0.005821 18.03525 1.42282 0.53539 0.018542 -0.030125 0.005821 8.31923 6.44410 0.52141 0.018542 0.030125 0.005821 10.32731 6.44410 8.75947 -0.018542 0.030125 -0.005821 20.80474 2.83593 1.52479 -0.022415 0.009973 -0.021807 17.27383 2.83593 7.78404 0.022415 0.009973 0.021807 7.55782 5.03099 7.77007 0.022415 -0.009973 0.021807 11.08872 5.03099 1.51082 -0.022415 -0.009973 -0.021807 22.41112 5.30756 4.88111 -0.082488 0.034730 0.003770 15.66745 5.30756 4.42772 0.082488 0.034730 -0.003770 5.95143 2.55936 4.41375 0.082488 -0.034730 -0.003770 12.69511 2.55936 4.86714 -0.082488 -0.034730 0.003770 3.37180 2.65652 0.11219 0.046950 -0.003831 -0.012718 15.27474 2.65652 9.16869 -0.046950 -0.003831 0.012718 24.99075 5.21040 9.18266 -0.046950 0.003831 0.012718 13.08782 5.21040 0.12616 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-0.008670 24.71878 5.93296 6.26790 0.022246 -0.069328 -0.008670 13.35979 5.93296 3.04093 -0.022246 -0.069328 0.008670 22.14633 3.13896 2.70935 -0.043324 -0.003608 -0.021783 15.93224 3.13896 6.59948 0.043324 -0.003608 0.021783 6.21623 4.72796 6.58551 0.043324 0.003608 0.021783 12.43031 4.72796 2.69538 -0.043324 0.003608 -0.021783 12.99837 0.00000 7.74997 -0.020696 0.000000 -0.031748 5.64817 0.00000 1.53092 0.020696 -0.000000 0.031748 12.03039 0.00000 9.02331 -0.025191 -0.000000 -0.049231 6.61615 0.00000 0.25757 0.025191 0.000000 0.049231 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7699496260 eV energy without entropy= -690.7699496260 energy(sigma->0) = -690.76994963 d Force = 0.8065625E-02[ 0.598E-02, 0.102E-01] d Energy = 0.8128708E-02-0.631E-04 d Force =-0.2434842E+01[-0.242E+01,-0.245E+01] d Ewald =-0.5348593E+01 0.291E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008129 1 .order -0.008071 -0.010249 -0.005893 (g-gl).g = 0.473E-01 g.g = 0.465E-01 gl.gl = 0.586E-01 g(Force) = 0.455E-01 g(Stress)= 0.105E-02 ortho =-0.204E-02 gamma = 0.80622 trial = 0.22839 opt step = 0.49203 (harmonic = 0.53731) maximal distance =0.02317874 next E = -690.773440 (d E = -0.01162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4656298E-02 (-0.4634844E+00) number of electron 559.9999974 magnetization augmentation part 35.0707061 magnetization free energy = -0.677292886316E+03 energy without entropy= -0.677292886316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.8667822E-02 (-0.1018968E-01) number of electron 559.9999974 magnetization augmentation part 35.0521688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 0.8885 free energy = -0.677301554138E+03 energy without entropy= -0.677301554138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3594861E-03 (-0.1853127E-03) number of electron 559.9999974 magnetization augmentation part 35.0503054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 1.0194 1.9056 free energy = -0.677301194652E+03 energy without entropy= -0.677301194652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.4431196E-05 (-0.1537277E-03) number of electron 559.9999974 magnetization augmentation part 35.0537111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.2292 0.9860 0.8621 free energy = -0.677301190221E+03 energy without entropy= -0.677301190221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1517400E-04 (-0.2440272E-04) number of electron 559.9999974 magnetization augmentation part 35.0537428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 2.4159 1.0628 1.0628 0.8186 free energy = -0.677301205395E+03 energy without entropy= -0.677301205395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) : 0.2361907E-05 (-0.5407428E-05) number of electron 559.9999974 magnetization augmentation part 35.0537428 magnetization free energy = -0.677301203033E+03 energy without entropy= -0.677301203033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7021 2 -34.7021 3 -34.6488 4 -34.6488 5 -34.4060 6 -34.4060 7 -34.4060 8 -34.4060 9 -38.1325 10 -38.6185 11 -38.2877 12 -38.2877 13 -38.4418 14 -38.4418 15 -38.4418 16 -38.4418 17 -94.6174 18 -94.6174 19 -94.6174 20 -94.6174 21 -94.5046 22 -94.5046 23 -94.5046 24 -94.5046 25 -93.5358 26 -93.5358 27 -92.9808 28 -92.9808 29 -92.7687 30 -92.7686 31 -92.7687 32 -92.7686 33 -74.2152 34 -74.2152 35 -74.2152 36 -74.2152 37 -74.2392 38 -74.2392 39 -74.2392 40 -74.2392 41 -74.1437 42 -74.1437 43 -74.1437 44 -74.1437 45 -74.2076 46 -74.2076 47 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4.73394 6.58385 -0.019234 0.016442 -0.006007 12.42839 4.73394 2.70009 0.019234 0.016442 0.006007 13.00343 0.00000 7.75178 -0.002113 -0.000000 -0.027885 5.64586 0.00000 1.53216 0.002113 -0.000000 0.027885 12.03606 0.00000 9.02527 -0.019781 -0.000000 0.042554 6.61323 0.00000 0.25866 0.019781 -0.000000 -0.042554 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7737987655 eV energy without entropy= -690.7737987655 energy(sigma->0) = -690.77379877 d Force = 0.3971995E-02[ 0.104E-02, 0.690E-02] d Energy = 0.3849140E-02 0.123E-03 d Force =-0.2771715E+01[-0.275E+01,-0.279E+01] d Ewald =-0.6134326E+01 0.336E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.7870459E-02 (-0.1857543E+00) number of electron 559.9999971 magnetization augmentation part 35.0645399 magnetization free energy = -0.677309075855E+03 energy without entropy= -0.677309075855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.3395349E-02 (-0.4119215E-02) number of electron 559.9999971 magnetization augmentation part 35.0606141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.677312471204E+03 energy without entropy= -0.677312471204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1932713E-03 (-0.1008309E-03) number of electron 559.9999971 magnetization augmentation part 35.0615225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 1.0472 1.9007 free energy = -0.677312277932E+03 energy without entropy= -0.677312277932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2138346E-05 (-0.6007686E-04) number of electron 559.9999971 magnetization augmentation part 35.0633683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 2.3619 0.9572 0.9572 free energy = -0.677312280071E+03 energy without entropy= -0.677312280071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2833942E-05 (-0.9870909E-05) number of electron 559.9999971 magnetization augmentation part 35.0633683 magnetization free energy = -0.677312282905E+03 energy without entropy= -0.677312282905E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7006 2 -34.7006 3 -34.6525 4 -34.6525 5 -34.4101 6 -34.4101 7 -34.4101 8 -34.4101 9 -38.1293 10 -38.6175 11 -38.2891 12 -38.2891 13 -38.4432 14 -38.4432 15 -38.4432 16 -38.4432 17 -94.6077 18 -94.6077 19 -94.6077 20 -94.6077 21 -94.5088 22 -94.5088 23 -94.5088 24 -94.5088 25 -93.5348 26 -93.5348 27 -92.9815 28 -92.9815 29 -92.7753 30 -92.7753 31 -92.7753 32 -92.7753 33 -74.2122 34 -74.2122 35 -74.2122 36 -74.2122 37 -74.2438 38 -74.2438 39 -74.2438 40 -74.2438 41 -74.1371 42 -74.1371 43 -74.1371 44 -74.1371 45 -74.1946 46 -74.1946 47 -74.1946 48 -74.1946 49 -74.2601 50 -74.2601 51 -74.2601 52 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XC(G=0): -8.9289 alpha+bet : -8.3238 Fermi energy: 0.1879198053 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4436 2.00000 2 -27.4436 2.00000 3 -27.4025 2.00000 4 -27.4024 2.00000 5 -27.1596 2.00000 6 -27.1594 2.00000 7 -27.1530 2.00000 8 -27.1528 2.00000 9 -23.1623 2.00000 10 -23.1509 2.00000 11 -23.0927 2.00000 12 -23.0893 2.00000 13 -23.0111 2.00000 14 -23.0046 2.00000 15 -22.9420 2.00000 16 -22.9366 2.00000 17 -19.6833 2.00000 18 -19.6520 2.00000 19 -19.5913 2.00000 20 -19.5518 2.00000 21 -19.5132 2.00000 22 -19.4865 2.00000 23 -19.3944 2.00000 24 -19.3893 2.00000 25 -19.3586 2.00000 26 -19.3185 2.00000 27 -19.3050 2.00000 28 -19.3047 2.00000 29 -19.2986 2.00000 30 -19.2971 2.00000 31 -19.2866 2.00000 32 -19.2669 2.00000 33 -19.1674 2.00000 34 -19.1663 2.00000 35 -19.1358 2.00000 36 -19.1253 2.00000 37 -19.0017 2.00000 38 -18.9491 2.00000 39 -18.9375 2.00000 40 -18.9143 2.00000 41 -18.8949 2.00000 42 -18.8944 2.00000 43 -18.8843 2.00000 44 -18.8535 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2.70274 0.021061 0.013134 0.005871 13.00569 0.00000 7.75186 0.019691 0.000000 -0.032795 5.64430 0.00000 1.53317 -0.019691 0.000000 0.032795 12.03849 0.00000 9.02628 -0.015804 0.000000 -0.006120 6.61149 0.00000 0.25875 0.015804 0.000000 0.006120 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7816776909 eV energy without entropy= -690.7816776909 energy(sigma->0) = -690.78167769 d Force = 0.7866902E-02[ 0.544E-02, 0.103E-01] d Energy = 0.7878925E-02-0.120E-04 d Force =-0.5747808E+01[-0.575E+01,-0.575E+01] d Ewald =-0.5993869E+01 0.246E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007879 1 .order -0.007864 -0.010272 -0.005457 (g-gl).g = 0.248E-01 g.g = 0.351E-01 gl.gl = 0.465E-01 g(Force) = 0.345E-01 g(Stress)= 0.594E-03 ortho = 0.271E-02 gamma = 0.53418 trial = 0.28111 opt step = 0.59967 (harmonic = 0.59967) maximal distance =0.01783261 next E = -690.784755 (d E = -0.01096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2720832E-02 (-0.2383546E+00) number of electron 559.9999966 magnetization augmentation part 35.0746680 magnetization free energy = -0.677315000902E+03 energy without entropy= -0.677315000902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4391834E-02 (-0.5297864E-02) number of electron 559.9999966 magnetization augmentation part 35.0699939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9608 0.9608 free energy = -0.677319392737E+03 energy without entropy= -0.677319392737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2453585E-03 (-0.1251909E-03) number of electron 559.9999966 magnetization augmentation part 35.0709741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 1.0409 1.9211 free energy = -0.677319147378E+03 energy without entropy= -0.677319147378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.4087349E-05 (-0.7780045E-04) number of electron 559.9999966 magnetization augmentation part 35.0730768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 2.3646 0.9580 0.9580 free energy = -0.677319151466E+03 energy without entropy= -0.677319151466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3018758E-05 (-0.1292050E-04) number of electron 559.9999966 magnetization augmentation part 35.0722199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.5154 1.0770 1.0770 0.7791 free energy = -0.677319154484E+03 energy without entropy= -0.677319154484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) : 0.6001574E-06 (-0.3081504E-05) number of electron 559.9999966 magnetization augmentation part 35.0722199 magnetization free energy = -0.677319153884E+03 energy without entropy= -0.677319153884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6981 2 -34.6981 3 -34.6568 4 -34.6568 5 -34.4146 6 -34.4146 7 -34.4146 8 -34.4146 9 -38.1250 10 -38.6174 11 -38.2906 12 -38.2906 13 -38.4445 14 -38.4445 15 -38.4445 16 -38.4445 17 -94.5979 18 -94.5979 19 -94.5979 20 -94.5979 21 -94.5130 22 -94.5130 23 -94.5130 24 -94.5130 25 -93.5343 26 -93.5343 27 -92.9818 28 -92.9818 29 -92.7834 30 -92.7834 31 -92.7834 32 -92.7834 33 -74.2079 34 -74.2079 35 -74.2079 36 -74.2079 37 -74.2490 38 -74.2490 39 -74.2490 40 -74.2490 41 -74.1315 42 -74.1315 43 -74.1315 44 -74.1315 45 -74.1782 46 -74.1782 47 -74.1782 48 -74.1782 49 -74.2626 50 -74.2626 51 -74.2626 52 -74.2626 53 -74.1672 54 -74.1672 55 -74.1672 56 -74.1672 57 -74.2508 58 -74.2508 59 -74.2508 60 -74.2508 61 -73.8968 62 -73.8968 63 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-.711E-14 0.650E-11 -.210E-11 0.546E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25572 0.00000 4.00235 -0.015900 0.000000 0.008425 5.39506 0.00000 5.28392 0.015900 0.000000 -0.008425 3.00933 0.00000 8.48104 0.010660 0.000000 -0.003251 15.64144 0.00000 0.80522 -0.010660 0.000000 0.003251 22.56976 4.96251 7.84904 -0.030712 0.006817 0.025672 15.51583 4.96251 1.46845 0.030712 0.006817 -0.025672 5.79842 2.90567 1.45284 0.030712 -0.006817 -0.025672 12.85235 2.90567 7.83342 -0.030712 -0.006817 0.025672 9.32539 0.00000 4.64313 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.46668 3.93409 4.63533 -0.000000 0.000000 0.000000 14.18409 3.93409 4.65094 -0.000000 0.000000 0.000000 19.24028 3.96670 2.35603 0.029963 0.011871 -0.017365 18.84530 3.96670 6.96146 -0.029963 0.011871 0.017365 9.12790 3.90148 6.94585 -0.029963 -0.011871 0.017365 9.52287 3.90148 2.34042 0.029963 -0.011871 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-0.011186 0.000000 -0.059306 6.60952 0.00000 0.25886 0.011186 0.000000 0.059306 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7847995591 eV energy without entropy= -690.7847995591 energy(sigma->0) = -690.78479956 d Force = 0.3067614E-02[-0.319E-04, 0.617E-02] d Energy = 0.3121868E-02-0.543E-04 d Force =-0.6513725E+01[-0.651E+01,-0.651E+01] d Ewald =-0.6792396E+01 0.279E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1034098E-01 (-0.2455784E+00) number of electron 559.9999956 magnetization augmentation part 35.0795162 magnetization free energy = -0.677329495460E+03 energy without entropy= -0.677329495460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.4632232E-02 (-0.5367816E-02) number of electron 559.9999956 magnetization augmentation part 35.0708727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0373 1.0373 free energy = -0.677334127692E+03 energy without entropy= -0.677334127692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2769768E-03 (-0.1006538E-03) number of electron 559.9999956 magnetization augmentation part 35.0685773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 1.0684 1.9774 free energy = -0.677333850715E+03 energy without entropy= -0.677333850715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1013257E-05 (-0.6770153E-04) number of electron 559.9999956 magnetization augmentation part 35.0699180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 2.3367 1.0211 1.0211 free energy = -0.677333849702E+03 energy without entropy= -0.677333849702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.8653566E-05 (-0.1063824E-04) number of electron 559.9999956 magnetization augmentation part 35.0701819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.4751 0.8408 1.1366 1.1366 free energy = -0.677333858356E+03 energy without entropy= -0.677333858356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.1538880E-05 (-0.1356652E-05) number of electron 559.9999956 magnetization augmentation part 35.0701819 magnetization free energy = -0.677333856817E+03 energy without entropy= -0.677333856817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7021 2 -34.7021 3 -34.6557 4 -34.6557 5 -34.4153 6 -34.4153 7 -34.4153 8 -34.4153 9 -38.1296 10 -38.6238 11 -38.2968 12 -38.2968 13 -38.4452 14 -38.4452 15 -38.4452 16 -38.4452 17 -94.5958 18 -94.5958 19 -94.5958 20 -94.5958 21 -94.5174 22 -94.5173 23 -94.5174 24 -94.5173 25 -93.5422 26 -93.5422 27 -92.9850 28 -92.9850 29 -92.7889 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1.92860 6.25474 0.010305 0.018596 -0.015357 24.72707 5.94021 6.27128 0.010305 -0.018596 -0.015357 13.36619 5.94021 3.04987 -0.010305 -0.018596 0.015357 22.14540 3.12393 2.72570 -0.019223 0.012221 -0.012932 15.94786 3.12393 6.59545 0.019223 0.012221 0.012932 6.22872 4.74488 6.57891 0.019223 -0.012221 0.012932 12.42626 4.74488 2.70916 -0.019223 -0.012221 -0.012932 13.01388 0.00000 7.75183 -0.012340 -0.000000 -0.024834 5.64110 0.00000 1.53624 0.012340 -0.000000 0.024834 12.04603 0.00000 9.02785 -0.014316 -0.000000 -0.076241 6.60895 0.00000 0.26023 0.014316 -0.000000 0.076241 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7922039956 eV energy without entropy= -690.7922039956 energy(sigma->0) = -690.79220400 d Force = 0.7079353E-02[ 0.490E-02, 0.926E-02] d Energy = 0.7404437E-02-0.325E-03 d Force =-0.4062381E+00[-0.415E+00,-0.397E+00] d Ewald =-0.2065329E+01 0.166E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007404 1 .order -0.007354 -0.009598 -0.005109 (g-gl).g = 0.305E-01 g.g = 0.278E-01 gl.gl = 0.351E-01 g(Force) = 0.269E-01 g(Stress)= 0.827E-03 ortho = 0.803E-04 gamma = 0.86889 trial = 0.34482 opt step = 0.69042 (harmonic = 0.73732) maximal distance =0.01814545 next E = -690.794815 (d E = -0.01002) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.6031660E-02 (-0.2466422E+00) number of electron 559.9999947 magnetization augmentation part 35.0777714 magnetization free energy = -0.677339890016E+03 energy without entropy= -0.677339890016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.4656375E-02 (-0.5392106E-02) number of electron 559.9999947 magnetization augmentation part 35.0691768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 1.0365 free energy = -0.677344546391E+03 energy without entropy= -0.677344546391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2791238E-03 (-0.1004684E-03) number of electron 559.9999947 magnetization augmentation part 35.0669181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 1.0659 1.9840 free energy = -0.677344267267E+03 energy without entropy= -0.677344267267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.7059425E-06 (-0.6878377E-04) number of electron 559.9999947 magnetization augmentation part 35.0682662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 2.3327 1.0201 1.0201 free energy = -0.677344266561E+03 energy without entropy= -0.677344266561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.8333700E-05 (-0.1083770E-04) number of electron 559.9999947 magnetization augmentation part 35.0685343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 2.4741 0.8422 1.1339 1.1339 free energy = -0.677344274895E+03 energy without entropy= -0.677344274895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.1493579E-05 (-0.1366909E-05) number of electron 559.9999947 magnetization augmentation part 35.0685343 magnetization free energy = -0.677344273401E+03 energy without entropy= -0.677344273401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7069 2 -34.7069 3 -34.6542 4 -34.6542 5 -34.4158 6 -34.4158 7 -34.4158 8 -34.4158 9 -38.1355 10 -38.6302 11 -38.3033 12 -38.3033 13 -38.4458 14 -38.4458 15 -38.4458 16 -38.4458 17 -94.5936 18 -94.5936 19 -94.5936 20 -94.5936 21 -94.5216 22 -94.5216 23 -94.5216 24 -94.5216 25 -93.5500 26 -93.5500 27 -92.9883 28 -92.9883 29 -92.7945 30 -92.7945 31 -92.7945 32 -92.7945 33 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10.76984 1.37245 4.15279 -0.070133 -0.136604 -0.084659 20.05749 1.42005 8.78625 0.031276 0.012742 -0.010381 18.04346 1.42005 0.53857 -0.031276 0.012742 0.010381 8.32258 6.44938 0.52110 -0.031276 -0.012742 0.010381 10.33662 6.44938 8.76878 0.031276 -0.012742 -0.010381 20.81554 2.83493 1.53290 0.017535 -0.024281 0.022655 17.28540 2.83493 7.79192 -0.017535 -0.024281 -0.022655 7.56453 5.03450 7.77445 -0.017535 0.024281 -0.022655 11.09467 5.03450 1.51543 0.017535 0.024281 0.022655 22.42049 5.30701 4.89087 0.111905 -0.004681 0.029710 15.68046 5.30701 4.43396 -0.111905 -0.004681 -0.029710 5.95958 2.56242 4.41649 -0.111905 0.004681 -0.029710 12.69962 2.56242 4.87339 0.111905 0.004681 0.029710 3.37855 2.65554 0.11314 -0.154996 0.008844 -0.021759 15.28065 2.65554 9.17674 0.154996 0.008844 0.021759 25.00153 5.21389 9.19421 0.154996 -0.008844 0.021759 13.09942 5.21389 0.13061 -0.154996 -0.008844 -0.021759 0.68412 0.00000 1.97217 0.057126 0.000000 -0.099582 17.97508 0.00000 7.31771 -0.057126 0.000000 0.099582 9.87073 0.00000 6.59452 0.040916 0.000000 -0.065624 8.78847 0.00000 2.69536 -0.040916 0.000000 0.065624 3.47122 2.75949 6.03543 -0.012775 0.032691 -0.016039 15.18797 2.75949 3.25445 0.012775 0.032691 0.016039 24.90885 5.10994 3.27192 0.012775 -0.032691 0.016039 13.19210 5.10994 6.05290 -0.012775 -0.032691 -0.016039 19.94269 5.66625 1.40414 -0.027618 -0.000362 0.013960 18.15825 5.66625 7.92068 0.027618 -0.000362 -0.013960 8.43738 2.20318 7.90321 0.027618 0.000362 -0.013960 10.22182 2.20318 1.38667 -0.027618 0.000362 0.013960 19.53293 2.23951 6.09278 0.037204 -0.004429 0.026682 18.56802 2.23951 3.23204 -0.037204 -0.004429 -0.026682 8.84714 5.62992 3.21457 -0.037204 0.004429 -0.026682 9.81205 5.62992 6.07531 0.037204 0.004429 0.026682 3.56169 2.90945 3.13839 0.041408 -0.039566 0.041313 15.09751 2.90945 6.15149 -0.041408 -0.039566 -0.041313 24.81838 4.95998 6.16896 -0.041408 0.039566 -0.041313 13.28257 4.95998 3.15586 0.041408 0.039566 0.041313 12.06925 0.00000 8.04347 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8.74833 -0.087562 -0.011004 0.087224 8.02613 2.53946 8.73086 -0.087562 0.011004 0.087224 10.63307 2.53946 0.55902 0.087562 0.011004 -0.087224 20.71308 6.03909 1.89274 0.059490 -0.017499 -0.046101 17.38786 6.03909 7.43208 -0.059490 -0.017499 0.046101 7.66699 1.83034 7.41461 -0.059490 0.017499 0.046101 10.99221 1.83034 1.87527 0.059490 0.017499 -0.046101 20.12087 2.36737 5.32204 -0.020740 -0.023028 -0.031968 17.98008 2.36737 4.00278 0.020740 -0.023028 0.031968 8.25921 5.50206 3.98531 0.020740 0.023028 0.031968 10.39999 5.50206 5.30457 -0.020740 0.023028 -0.031968 19.99565 1.65006 6.72671 -0.019377 0.047491 -0.052348 18.10529 1.65006 2.59812 0.019377 0.047491 0.052348 8.38442 6.21937 2.58064 0.019377 -0.047491 0.052348 10.27478 6.21937 6.70924 -0.019377 -0.047491 -0.052348 3.64802 1.92749 3.03487 -0.010031 0.057655 0.021310 15.01117 1.92749 6.25501 0.010031 0.057655 -0.021310 24.73205 5.94194 6.27248 0.010031 -0.057655 -0.021310 13.36890 5.94194 3.05234 -0.010031 -0.057655 0.021310 22.14812 3.12057 2.73006 -0.061400 0.033736 -0.031821 15.95282 3.12057 6.59476 0.061400 0.033736 0.031821 6.23195 4.74887 6.57729 0.061400 -0.033736 0.031821 12.42725 4.74887 2.71259 -0.061400 -0.033736 -0.031821 13.01952 0.00000 7.75170 -0.069144 -0.000000 -0.011399 5.63967 0.00000 1.53818 0.069144 0.000000 0.011399 12.05082 0.00000 9.02828 -0.017444 0.000000 -0.093131 6.60837 0.00000 0.26160 0.017444 -0.000000 0.093131 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7951534526 eV energy without entropy= -690.7951534526 energy(sigma->0) = -690.79515345 d Force = 0.2732060E-02[ 0.554E-03, 0.491E-02] d Energy = 0.2949457E-02-0.217E-03 d Force =-0.4251043E+00[-0.434E+00,-0.416E+00] d Ewald =-0.2087183E+01 0.166E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1289692E-01 (-0.1803783E+00) number of electron 559.9999943 magnetization augmentation part 35.0710808 magnetization free energy = -0.677357171815E+03 energy without entropy= -0.677357171815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.3214126E-02 (-0.3749352E-02) number of electron 559.9999943 magnetization augmentation part 35.0624785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0172 1.0172 free energy = -0.677360385941E+03 energy without entropy= -0.677360385941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.1788108E-03 (-0.7394608E-04) number of electron 559.9999943 magnetization augmentation part 35.0598212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 1.0376 2.0704 free energy = -0.677360207130E+03 energy without entropy= -0.677360207130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.8547046E-05 (-0.5452264E-04) number of electron 559.9999943 magnetization augmentation part 35.0609870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.3395 1.0259 1.0259 free energy = -0.677360215677E+03 energy without entropy= -0.677360215677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3780806E-06 (-0.8919721E-05) number of electron 559.9999943 magnetization augmentation part 35.0609870 magnetization free energy = -0.677360215299E+03 energy without entropy= -0.677360215299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7065 2 -34.7065 3 -34.6539 4 -34.6539 5 -34.4204 6 -34.4204 7 -34.4204 8 -34.4204 9 -38.1218 10 -38.6261 11 -38.3033 12 -38.3033 13 -38.4497 14 -38.4497 15 -38.4497 16 -38.4497 17 -94.5969 18 -94.5969 19 -94.5969 20 -94.5969 21 -94.5224 22 -94.5223 23 -94.5224 24 -94.5223 25 -93.5510 26 -93.5510 27 -92.9917 28 -92.9917 29 -92.8032 30 -92.8032 31 -92.8032 32 -92.8032 33 -74.2220 34 -74.2220 35 -74.2220 36 -74.2220 37 -74.2344 38 -74.2344 39 -74.2344 40 -74.2344 41 -74.1287 42 -74.1287 43 -74.1287 44 -74.1287 45 -74.1820 46 -74.1820 47 -74.1820 48 -74.1820 49 -74.2683 50 -74.2683 51 -74.2683 52 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XC(G=0): -8.9236 alpha+bet : -8.3167 Fermi energy: 0.1796397196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4495 2.00000 2 -27.4495 2.00000 3 -27.4047 2.00000 4 -27.4046 2.00000 5 -27.1696 2.00000 6 -27.1694 2.00000 7 -27.1630 2.00000 8 -27.1627 2.00000 9 -23.1636 2.00000 10 -23.1521 2.00000 11 -23.0951 2.00000 12 -23.0917 2.00000 13 -23.0016 2.00000 14 -22.9949 2.00000 15 -22.9322 2.00000 16 -22.9268 2.00000 17 -19.6964 2.00000 18 -19.6636 2.00000 19 -19.6017 2.00000 20 -19.5589 2.00000 21 -19.5103 2.00000 22 -19.4850 2.00000 23 -19.4038 2.00000 24 -19.3985 2.00000 25 -19.3521 2.00000 26 -19.3451 2.00000 27 -19.3255 2.00000 28 -19.3047 2.00000 29 -19.2929 2.00000 30 -19.2887 2.00000 31 -19.2851 2.00000 32 -19.2627 2.00000 33 -19.1841 2.00000 34 -19.1833 2.00000 35 -19.1491 2.00000 36 -19.1390 2.00000 37 -18.9970 2.00000 38 -18.9388 2.00000 39 -18.9338 2.00000 40 -18.9062 2.00000 41 -18.8934 2.00000 42 -18.8885 2.00000 43 -18.8733 2.00000 44 -18.8514 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0.00000 7.15192 -0.038512 -0.000000 0.002067 0.26639 0.00000 2.84967 -0.056678 -0.000000 -0.016342 18.39705 0.00000 6.44233 0.056678 -0.000000 0.016342 10.73532 0.00000 7.08637 0.011900 -0.000000 -0.040109 7.92812 0.00000 2.20563 -0.011900 -0.000000 0.040109 9.19305 0.00000 7.28650 -0.060880 -0.000000 0.043061 9.47039 0.00000 2.00550 0.060880 -0.000000 -0.043061 4.13308 2.45100 6.73557 0.022153 -0.055766 -0.009793 14.53036 2.45100 2.55643 -0.022153 -0.055766 0.009793 24.25296 5.41903 2.57488 -0.022153 0.055766 0.009793 13.85568 5.41903 6.75401 0.022153 0.055766 -0.009793 3.00274 1.93675 5.75166 -0.010924 -0.007790 -0.009592 15.66070 1.93675 3.54034 0.010924 -0.007790 0.009592 25.38330 5.93327 3.55878 0.010924 0.007790 0.009592 12.72534 5.93327 5.77011 -0.010924 0.007790 -0.009592 20.35407 5.32644 0.57292 0.068991 0.003210 -0.038051 17.75456 5.32644 8.75597 -0.068991 0.003210 0.038051 8.03196 2.54358 8.73752 -0.068991 -0.003210 0.038051 10.63147 2.54358 0.55448 0.068991 -0.003210 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-------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008060 1 .order -0.008018 -0.009689 -0.006346 (g-gl).g = 0.351E-01 g.g = 0.381E-01 gl.gl = 0.278E-01 g(Force) = 0.380E-01 g(Stress)= 0.760E-04 ortho = 0.184E-02 gamma = 1.26324 trial = 0.23968 opt step = 0.62034 (harmonic = 0.69464) maximal distance =0.02197498 next E = -690.808421 (d E = -0.01327) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1078112E-01 (-0.4543771E+00) number of electron 559.9999946 magnetization augmentation part 35.0652703 magnetization free energy = -0.677370996799E+03 energy without entropy= -0.677370996799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.8120511E-02 (-0.9446943E-02) number of electron 559.9999946 magnetization augmentation part 35.0516307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 1.0160 free energy = -0.677379117310E+03 energy without entropy= -0.677379117310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.4464327E-03 (-0.1856490E-03) number of electron 559.9999946 magnetization augmentation part 35.0472667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 1.0366 2.0717 free energy = -0.677378670877E+03 energy without entropy= -0.677378670877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2230657E-04 (-0.1365457E-03) number of electron 559.9999946 magnetization augmentation part 35.0490541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.3452 1.0249 1.0249 free energy = -0.677378693184E+03 energy without entropy= -0.677378693184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1177272E-05 (-0.2246957E-04) number of electron 559.9999946 magnetization augmentation part 35.0495588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.4678 0.8077 1.1411 1.1411 free energy = -0.677378694361E+03 energy without entropy= -0.677378694361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) : 0.7110066E-06 (-0.3959411E-05) number of electron 559.9999946 magnetization augmentation part 35.0495588 magnetization free energy = -0.677378693650E+03 energy without entropy= -0.677378693650E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7058 2 -34.7058 3 -34.6538 4 -34.6538 5 -34.4288 6 -34.4288 7 -34.4288 8 -34.4288 9 -38.0985 10 -38.6185 11 -38.3034 12 -38.3034 13 -38.4559 14 -38.4559 15 -38.4559 16 -38.4559 17 -94.6009 18 -94.6009 19 -94.6009 20 -94.6009 21 -94.5248 22 -94.5248 23 -94.5248 24 -94.5248 25 -93.5536 26 -93.5536 27 -92.9969 28 -92.9969 29 -92.8180 30 -92.8180 31 -92.8180 32 -92.8180 33 -74.2310 34 -74.2310 35 -74.2310 36 -74.2310 37 -74.2465 38 -74.2465 39 -74.2465 40 -74.2465 41 -74.1360 42 -74.1360 43 -74.1360 44 -74.1360 45 -74.1679 46 -74.1679 47 -74.1679 48 -74.1679 49 -74.2557 50 -74.2557 51 -74.2557 52 -74.2557 53 -74.1789 54 -74.1789 55 -74.1789 56 -74.1789 57 -74.2523 58 -74.2523 59 -74.2523 60 -74.2523 61 -73.9068 62 -73.9068 63 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-.444E-14 -.644E-14 -.355E-14 -.339E-11 0.501E-13 0.102E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26568 0.00000 4.01137 -0.021459 0.000000 0.018492 5.40449 0.00000 5.28400 0.021459 0.000000 -0.018492 3.02071 0.00000 8.49030 -0.009675 0.000000 -0.001100 15.64946 0.00000 0.80506 0.009675 0.000000 0.001100 22.58948 4.96674 7.86426 -0.012857 0.001066 0.007926 15.53137 4.96674 1.47109 0.012857 0.001066 -0.007926 5.80603 2.90422 1.45110 0.012857 -0.001066 -0.007926 12.86414 2.90422 7.84427 -0.012857 -0.001066 0.007926 9.33509 0.00000 4.64768 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.47242 3.93548 4.63769 0.000000 0.000000 0.000000 14.19776 3.93548 4.65768 0.000000 0.000000 0.000000 19.26274 3.97080 2.36259 0.007680 0.002621 0.012035 18.85811 3.97080 6.97276 -0.007680 0.002621 -0.012035 9.13277 3.90016 6.95277 -0.007680 -0.002621 -0.012035 9.53740 3.90016 2.34260 0.007680 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-0.023206 0.000000 -0.047758 6.60797 0.00000 0.26779 0.023206 0.000000 0.047758 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8089339579 eV energy without entropy= -690.8089339579 energy(sigma->0) = -690.80893396 d Force = 0.5885179E-02[ 0.164E-02, 0.101E-01] d Energy = 0.5720925E-02 0.164E-03 d Force = 0.3492560E+01[ 0.348E+01, 0.350E+01] d Ewald = 0.6368884E+00 0.286E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.6834021E-02 (-0.2296298E+00) number of electron 559.9999951 magnetization augmentation part 35.0534090 magnetization free energy = -0.677385528381E+03 energy without entropy= -0.677385528381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4298907E-02 (-0.4859174E-02) number of electron 559.9999951 magnetization augmentation part 35.0551786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 0.9774 free energy = -0.677389827288E+03 energy without entropy= -0.677389827288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.2305833E-03 (-0.8303725E-04) number of electron 559.9999951 magnetization augmentation part 35.0568696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 1.0375 2.1401 free energy = -0.677389596705E+03 energy without entropy= -0.677389596705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1122912E-04 (-0.7356214E-04) number of electron 559.9999951 magnetization augmentation part 35.0580333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 2.3285 0.9916 0.9916 free energy = -0.677389607934E+03 energy without entropy= -0.677389607934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5675502E-05 (-0.1220906E-04) number of electron 559.9999951 magnetization augmentation part 35.0571542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.4676 1.1136 1.1136 0.8110 free energy = -0.677389613610E+03 energy without entropy= -0.677389613610E+03 -------------------------------------------------------------------------------------------------------- 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24.74704 5.94382 6.27764 -0.006668 0.013478 -0.021684 13.37644 5.94382 3.06288 0.006668 0.013478 0.021684 22.15262 3.11154 2.74488 0.011657 0.030657 0.005372 15.97085 3.11154 6.59564 -0.011657 0.030657 -0.005372 6.24523 4.75895 6.57408 -0.011657 -0.030657 -0.005372 12.42699 4.75895 2.72333 0.011657 -0.030657 0.005372 13.03299 0.00000 7.75187 -0.016489 0.000000 -0.035033 5.63922 0.00000 1.54554 0.016489 0.000000 0.035033 12.06503 0.00000 9.02610 -0.023236 0.000000 -0.041629 6.60718 0.00000 0.27131 0.023236 0.000000 0.041629 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8167142471 eV energy without entropy= -690.8167142471 energy(sigma->0) = -690.81671425 d Force = 0.7517442E-02[ 0.547E-02, 0.957E-02] d Energy = 0.7780289E-02-0.263E-03 d Force =-0.2897490E+01[-0.291E+01,-0.289E+01] d Ewald =-0.1637972E+01-0.126E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007780 1 .order -0.007767 -0.009879 -0.005654 (g-gl).g = 0.293E-01 g.g = 0.287E-01 gl.gl = 0.381E-01 g(Force) = 0.270E-01 g(Stress)= 0.177E-02 ortho = 0.329E-02 gamma = 0.76941 trial = 0.31581 opt step = 0.73845 (harmonic = 0.73845) maximal distance =0.02341307 next E = -690.820484 (d E = -0.01155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9347803E-03 (-0.4111646E+00) number of electron 559.9999959 magnetization augmentation part 35.0615656 magnetization free energy = -0.677390548390E+03 energy without entropy= -0.677390548390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.7663932E-02 (-0.8670548E-02) number of electron 559.9999960 magnetization augmentation part 35.0638383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.677398212322E+03 energy without entropy= -0.677398212322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.4187053E-03 (-0.1479527E-03) number of electron 559.9999960 magnetization augmentation part 35.0659703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 1.0370 2.1469 free energy = -0.677397793617E+03 energy without entropy= -0.677397793617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1756373E-04 (-0.1322451E-03) number of electron 559.9999960 magnetization augmentation part 35.0674637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 2.3301 0.9937 0.9937 free energy = -0.677397811180E+03 energy without entropy= -0.677397811180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.9645795E-05 (-0.2222022E-04) number of electron 559.9999959 magnetization augmentation part 35.0663082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.4676 1.1133 1.1133 0.8077 free energy = -0.677397820826E+03 energy without entropy= -0.677397820826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.2444940E-06 (-0.3720190E-05) number of electron 559.9999959 magnetization augmentation part 35.0663082 magnetization free energy = -0.677397821071E+03 energy without entropy= -0.677397821071E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7047 2 -34.7047 3 -34.6466 4 -34.6466 5 -34.4252 6 -34.4252 7 -34.4252 8 -34.4252 9 -38.1081 10 -38.6404 11 -38.2870 12 -38.2870 13 -38.4564 14 -38.4564 15 -38.4564 16 -38.4564 17 -94.5981 18 -94.5981 19 -94.5981 20 -94.5981 21 -94.5184 22 -94.5183 23 -94.5184 24 -94.5183 25 -93.5385 26 -93.5385 27 -92.9934 28 -92.9934 29 -92.8395 30 -92.8395 31 -92.8395 32 -92.8395 33 -74.2276 34 -74.2276 35 -74.2276 36 -74.2276 37 -74.2395 38 -74.2395 39 -74.2395 40 -74.2395 41 -74.1212 42 -74.1212 43 -74.1212 44 -74.1212 45 -74.1851 46 -74.1851 47 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-0.023668 -0.021541 12.42506 4.76159 2.72764 0.045093 -0.023668 0.021541 13.03527 0.00000 7.75154 0.087845 0.000000 -0.067297 5.63969 0.00000 1.54861 -0.087845 0.000000 0.067297 12.06882 0.00000 9.02414 -0.023330 0.000000 -0.033285 6.60614 0.00000 0.27600 0.023330 0.000000 0.033285 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8205109504 eV energy without entropy= -690.8205109504 energy(sigma->0) = -690.82051095 d Force = 0.3646713E-02[-0.242E-04, 0.732E-02] d Energy = 0.3796703E-02-0.150E-03 d Force =-0.3901156E+01[-0.391E+01,-0.389E+01] d Ewald =-0.2214463E+01-0.169E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.6868166E-02 (-0.2576909E+00) number of electron 559.9999963 magnetization augmentation part 35.0657741 magnetization free energy = -0.677404688992E+03 energy without entropy= -0.677404688992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.4838453E-02 (-0.5488600E-02) number of electron 559.9999963 magnetization augmentation part 35.0661362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 0.9460 free energy = -0.677409527446E+03 energy without entropy= -0.677409527446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2444623E-03 (-0.1004767E-03) number of electron 559.9999963 magnetization augmentation part 35.0673289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 1.0605 1.9355 free energy = -0.677409282984E+03 energy without entropy= -0.677409282984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1745044E-05 (-0.8886632E-04) number of electron 559.9999963 magnetization augmentation part 35.0682880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.2273 0.9681 0.9681 free energy = -0.677409284729E+03 energy without entropy= -0.677409284729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5110196E-05 (-0.1317770E-04) number of electron 559.9999963 magnetization augmentation part 35.0677390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.4601 1.1269 1.1269 0.7869 free energy = -0.677409289839E+03 energy without entropy= -0.677409289839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6240 total energy-change (2. order) :-0.2201974E-05 (-0.3752216E-05) number of electron 559.9999963 magnetization augmentation part 35.0677390 magnetization free energy = -0.677409292041E+03 energy without entropy= -0.677409292041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7048 2 -34.7048 3 -34.6405 4 -34.6405 5 -34.4242 6 -34.4242 7 -34.4242 8 -34.4242 9 -38.1025 10 -38.6383 11 -38.2888 12 -38.2888 13 -38.4593 14 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10.29832 6.21308 6.69198 0.004541 -0.010540 0.000911 3.65235 1.92562 3.04621 0.004164 -0.021550 0.018026 15.02503 1.92562 6.25609 -0.004164 -0.021550 -0.018026 24.75144 5.94438 6.28150 -0.004164 0.021550 -0.018026 13.37876 5.94438 3.07162 0.004164 0.021550 0.018026 22.15074 3.10629 2.75681 0.004709 0.034433 0.001128 15.97946 3.10629 6.59631 -0.004709 0.034433 -0.001128 6.25306 4.76371 6.57090 -0.004709 -0.034433 -0.001128 12.42433 4.76371 2.73140 0.004709 -0.034433 0.001128 13.03848 0.00000 7.75033 0.039582 -0.000000 -0.059274 5.63890 0.00000 1.55196 -0.039582 -0.000000 0.059274 12.07168 0.00000 9.02209 -0.031301 -0.000000 -0.011538 6.60571 0.00000 0.28021 0.031301 -0.000000 0.011538 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8272899952 eV energy without entropy= -690.8272899952 energy(sigma->0) = -690.82729000 d Force = 0.6704297E-02[ 0.480E-02, 0.861E-02] d Energy = 0.6779045E-02-0.747E-04 d Force =-0.1035855E+01[-0.104E+01,-0.103E+01] d Ewald =-0.2734918E+00-0.762E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006779 1 .order -0.006777 -0.008709 -0.004844 (g-gl).g = 0.329E-01 g.g = 0.303E-01 gl.gl = 0.287E-01 g(Force) = 0.300E-01 g(Stress)= 0.257E-03 ortho = 0.230E-04 gamma = 1.14474 trial = 0.28736 opt step = 0.64741 (harmonic = 0.64741) maximal distance =0.02377931 next E = -690.830322 (d E = -0.00981) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1931559E-02 (-0.4043085E+00) number of electron 559.9999967 magnetization augmentation part 35.0671611 magnetization free energy = -0.677411221398E+03 energy without entropy= -0.677411221398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.7568912E-02 (-0.8589221E-02) number of electron 559.9999967 magnetization augmentation part 35.0676586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 0.9460 free energy = -0.677418790310E+03 energy without entropy= -0.677418790310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3893208E-03 (-0.1574003E-03) number of electron 559.9999967 magnetization augmentation part 35.0690858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 1.0597 1.9402 free energy = -0.677418400990E+03 energy without entropy= -0.677418400990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1761015E-05 (-0.1396898E-03) number of electron 559.9999967 magnetization augmentation part 35.0702677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.2300 0.9683 0.9683 free energy = -0.677418399229E+03 energy without entropy= -0.677418399229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.7206079E-05 (-0.2085738E-04) number of electron 559.9999967 magnetization augmentation part 35.0695638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.4546 1.1262 1.1262 0.7854 free energy = -0.677418406435E+03 energy without entropy= -0.677418406435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.3157416E-05 (-0.5968208E-05) number of electron 559.9999967 magnetization augmentation part 35.0695638 magnetization free energy = -0.677418409592E+03 energy without entropy= -0.677418409592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7052 2 -34.7052 3 -34.6333 4 -34.6333 5 -34.4234 6 -34.4234 7 -34.4234 8 -34.4234 9 -38.0942 10 -38.6353 11 -38.2920 12 -38.2920 13 -38.4627 14 -38.4627 15 -38.4627 16 -38.4627 17 -94.5867 18 -94.5867 19 -94.5867 20 -94.5867 21 -94.5190 22 -94.5190 23 -94.5190 24 -94.5190 25 -93.5527 26 -93.5527 27 -92.9996 28 -92.9996 29 -92.8547 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24.75395 5.94577 6.28360 0.007408 -0.045077 -0.021047 13.38028 5.94577 3.07665 -0.007408 -0.045077 0.021047 22.15032 3.10382 2.76374 -0.046408 0.047847 -0.024837 15.98391 3.10382 6.59651 0.046408 0.047847 0.024837 6.25701 4.76637 6.56889 0.046408 -0.047847 0.024837 12.42342 4.76637 2.73611 -0.046408 -0.047847 -0.024837 13.04251 0.00000 7.74882 -0.020043 0.000000 -0.049547 5.63792 0.00000 1.55617 0.020043 0.000000 0.049547 12.07526 0.00000 9.01952 -0.041282 0.000000 0.015648 6.60518 0.00000 0.28548 0.041282 0.000000 -0.015648 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8303365054 eV energy without entropy= -690.8303365054 energy(sigma->0) = -690.83033651 d Force = 0.3019279E-02[ 0.256E-04, 0.601E-02] d Energy = 0.3046510E-02-0.272E-04 d Force =-0.1314939E+01[-0.132E+01,-0.131E+01] d Ewald =-0.3585629E+00-0.956E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9616429E-02 (-0.2738094E+00) number of electron 559.9999973 magnetization augmentation part 35.0652452 magnetization free energy = -0.677428022864E+03 energy without entropy= -0.677428022864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.5445230E-02 (-0.6142874E-02) number of electron 559.9999973 magnetization augmentation part 35.0599781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 0.9949 free energy = -0.677433468094E+03 energy without entropy= -0.677433468094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3488354E-03 (-0.1242527E-03) number of electron 559.9999973 magnetization augmentation part 35.0582067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5662 1.0399 2.0925 free energy = -0.677433119259E+03 energy without entropy= -0.677433119259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.5986964E-05 (-0.9327474E-04) number of electron 559.9999973 magnetization augmentation part 35.0588505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.3518 1.0344 1.0344 free energy = -0.677433125246E+03 energy without entropy= -0.677433125246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.6040427E-06 (-0.1627986E-04) number of electron 559.9999973 magnetization augmentation part 35.0590980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.5044 0.7939 1.1197 1.1197 free energy = -0.677433125850E+03 energy without entropy= -0.677433125850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) : 0.8862844E-07 (-0.2565413E-05) number of electron 559.9999973 magnetization augmentation part 35.0590980 magnetization free energy = -0.677433125761E+03 energy without entropy= -0.677433125761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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----------------------------------------------------------------------------------- 13.26708 0.00000 4.02916 -0.011640 0.000000 0.024776 5.41760 0.00000 5.27963 0.011640 0.000000 -0.024776 3.03402 0.00000 8.49735 -0.038482 0.000000 0.006999 15.65066 0.00000 0.81144 0.038482 0.000000 -0.006999 22.59950 4.96936 7.88863 0.018559 -0.006102 -0.021224 15.54138 4.96936 1.47949 -0.018559 -0.006102 0.021224 5.81328 2.90136 1.44983 -0.018559 0.006102 0.021224 12.87140 2.90136 7.85896 0.018559 0.006102 -0.021224 9.34234 0.00000 4.65439 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47829 3.93536 4.63956 0.000000 0.000000 0.000000 14.20639 3.93536 4.66923 0.000000 0.000000 0.000000 19.27853 3.97471 2.38073 -0.002137 0.011916 0.030692 18.86235 3.97471 6.98738 0.002137 0.011916 -0.030692 9.13425 3.89601 6.95772 0.002137 -0.011916 -0.030692 9.55043 3.89601 2.35107 -0.002137 -0.011916 0.030692 20.96010 5.23832 4.83024 -0.013013 -0.004226 -0.009643 17.18078 5.23832 4.53787 0.013013 -0.004226 0.009643 7.45268 2.63240 4.50821 0.013013 0.004226 0.009643 11.23200 2.63240 4.80058 -0.013013 0.004226 -0.009643 16.77211 2.68568 9.18746 0.016096 -0.027858 0.023327 21.36877 2.68568 0.18065 -0.016096 -0.027858 -0.023327 11.64067 5.18504 0.15099 -0.016096 0.027858 -0.023327 7.04401 5.18504 9.15780 0.016096 0.027858 0.023327 3.84201 0.00000 2.39745 0.004060 0.000000 0.016206 14.84267 0.00000 6.91134 -0.004060 0.000000 -0.016206 2.22310 0.00000 5.51155 -0.013310 0.000000 -0.018975 16.46158 0.00000 3.79723 0.013310 0.000000 0.018975 22.88413 6.10940 1.47165 0.001615 0.024521 -0.025645 15.25675 6.10940 7.89647 -0.001615 0.024521 0.025645 5.52865 1.76132 7.86680 -0.001615 -0.024521 0.025645 13.15603 1.76132 1.44198 0.001615 -0.024521 -0.025645 20.09820 3.84470 8.62338 -0.019474 -0.027393 0.003003 18.04268 3.84470 0.74474 0.019474 -0.027393 -0.003003 8.31458 4.02602 0.71507 0.019474 0.027393 -0.003003 10.37010 4.02602 8.59372 -0.019474 0.027393 0.003003 20.54752 4.08473 3.99129 -0.028140 -0.033619 -0.039322 17.59336 4.08473 5.37683 0.028140 -0.033619 0.039322 7.86526 3.78599 5.34716 0.028140 0.033619 0.039322 10.81942 3.78599 3.96162 -0.028140 0.033619 -0.039322 20.40518 5.07540 6.18602 -0.034873 0.015247 0.024718 17.73570 5.07540 3.18210 0.034873 0.015247 -0.024718 8.00760 2.79532 3.15243 0.034873 -0.015247 -0.024718 10.67708 2.79532 6.15635 -0.034873 -0.015247 0.024718 20.50962 6.49985 4.20245 0.021685 -0.003209 -0.017588 17.63126 6.49985 5.16567 -0.021685 -0.003209 0.017588 7.90316 1.37087 5.13600 -0.021685 0.003209 0.017588 10.78152 1.37087 4.17279 0.021685 0.003209 -0.017588 20.09115 1.41898 8.80643 -0.024518 0.031096 0.001785 18.04973 1.41898 0.56169 0.024518 0.031096 -0.001785 8.32163 6.45174 0.53202 0.024518 -0.031096 -0.001785 10.36305 6.45174 8.77676 -0.024518 -0.031096 0.001785 20.83874 2.82846 1.56333 -0.013903 0.004455 -0.035374 17.30214 2.82846 7.80479 0.013903 0.004455 0.035374 7.57404 5.04226 7.77512 0.013903 -0.004455 0.035374 11.11064 5.04226 1.53366 -0.013903 -0.004455 -0.035374 22.44567 5.30744 4.92519 0.022897 0.034799 0.015044 15.69520 5.30744 4.44292 -0.022897 0.034799 -0.015044 5.96711 2.56328 4.41326 -0.022897 -0.034799 -0.015044 12.71757 2.56328 4.89553 0.022897 -0.034799 0.015044 3.37867 2.65972 0.11083 0.039406 0.030086 0.007597 15.30601 2.65972 9.19796 -0.039406 0.030086 -0.007597 25.03411 5.21100 9.22762 -0.039406 -0.030086 -0.007597 13.10677 5.21100 0.14049 0.039406 -0.030086 0.007597 0.67889 0.00000 1.97022 -0.012445 0.000000 0.014763 18.00579 0.00000 7.33856 0.012445 0.000000 -0.014763 9.87268 0.00000 6.60978 -0.023718 0.000000 0.005334 8.81200 0.00000 2.69900 0.023718 0.000000 -0.005334 3.49556 2.76472 6.05599 -0.002616 -0.031264 -0.049681 15.18913 2.76472 3.25279 0.002616 -0.031264 0.049681 24.91722 5.10600 3.28246 0.002616 0.031264 0.049681 13.22365 5.10600 6.08566 -0.002616 0.031264 -0.049681 19.98408 5.64876 1.40383 0.052093 0.030686 -0.018777 18.15680 5.64876 7.96428 -0.052093 0.030686 0.018777 8.42870 2.22196 7.93462 -0.052093 -0.030686 0.018777 10.25598 2.22196 1.37417 0.052093 -0.030686 -0.018777 19.56185 2.25805 6.10222 0.021607 -0.025784 -0.029126 18.57903 2.25805 3.26590 -0.021607 -0.025784 0.029126 8.85093 5.61267 3.23623 -0.021607 0.025784 0.029126 9.83375 5.61267 6.07255 0.021607 0.025784 -0.029126 3.55090 2.90305 3.16105 0.038373 -0.019703 -0.018068 15.13378 2.90305 6.14774 -0.038373 -0.019703 0.018068 24.86188 4.96766 6.17740 -0.038373 0.019703 0.018068 13.27900 4.96766 3.19072 0.038373 0.019703 -0.018068 12.09476 0.00000 8.03546 0.023722 0.000000 -0.029718 6.58992 0.00000 1.27333 -0.023722 0.000000 0.029718 1.64206 0.00000 2.16886 0.007750 0.000000 -0.012684 17.04262 0.00000 7.13992 -0.007750 0.000000 0.012684 0.22754 0.00000 2.83195 0.003844 0.000000 -0.040649 18.45714 0.00000 6.47683 -0.003844 0.000000 0.040649 10.74325 0.00000 7.08700 -0.033799 0.000000 0.004771 7.94143 0.00000 2.22179 0.033799 0.000000 -0.004771 9.19398 0.00000 7.30315 0.019829 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4.05211 0.033359 0.018828 0.011493 8.28208 5.48720 4.02244 0.033359 -0.018828 0.011493 10.40260 5.48720 5.28634 -0.033359 -0.018828 -0.011493 20.03657 1.65999 6.71589 0.011352 0.008996 0.004123 18.10431 1.65999 2.65222 -0.011352 0.008996 -0.004123 8.37621 6.21073 2.62256 -0.011352 -0.008996 -0.004123 10.30847 6.21073 6.68623 0.011352 -0.008996 0.004123 3.65447 1.92432 3.05213 -0.010138 0.030791 0.016821 15.03021 1.92432 6.25665 0.010138 0.030791 -0.016821 24.75831 5.94640 6.28632 0.010138 -0.030791 -0.016821 13.38257 5.94640 3.08180 -0.010138 -0.030791 0.016821 22.15107 3.10278 2.76981 -0.005540 0.031513 -0.006471 15.98981 3.10278 6.59830 0.005540 0.031513 0.006471 6.26171 4.76793 6.56864 0.005540 -0.031513 0.006471 12.42297 4.76793 2.74015 -0.005540 -0.031513 -0.006471 13.04670 0.00000 7.74800 -0.070799 0.000000 -0.043039 5.63798 0.00000 1.56078 0.070799 0.000000 0.043039 12.07867 0.00000 9.01910 -0.047834 0.000000 -0.039807 6.60601 0.00000 0.28968 0.047834 0.000000 0.039807 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8367850056 eV energy without entropy= -690.8367850056 energy(sigma->0) = -690.83678501 d Force = 0.6261135E-02[ 0.286E-02, 0.966E-02] d Energy = 0.6448500E-02-0.187E-03 d Force = 0.5644146E+01[ 0.562E+01, 0.566E+01] d Ewald = 0.4627363E+01 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006449 1 .order -0.006411 -0.009822 -0.003000 (g-gl).g = 0.247E-01 g.g = 0.273E-01 gl.gl = 0.303E-01 g(Force) = 0.268E-01 g(Stress)= 0.527E-03 ortho =-0.148E-04 gamma = 0.81467 trial = 0.35937 opt step = 0.51741 (harmonic = 0.51741) maximal distance =0.01521219 next E = -690.837407 (d E = -0.00707) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.3344258E-02 (-0.5297979E-01) number of electron 559.9999975 magnetization augmentation part 35.0573495 magnetization free energy = -0.677436470108E+03 energy without entropy= -0.677436470108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.1062254E-02 (-0.1198454E-02) number of electron 559.9999975 magnetization augmentation part 35.0550249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0005 1.0005 free energy = -0.677437532361E+03 energy without entropy= -0.677437532361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.6720587E-04 (-0.2427477E-04) number of electron 559.9999975 magnetization augmentation part 35.0543464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 1.0380 2.0873 free energy = -0.677437465155E+03 energy without entropy= -0.677437465155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1426182E-05 (-0.1796103E-04) number of electron 559.9999975 magnetization augmentation part 35.0546483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.3481 1.0316 1.0316 free energy = -0.677437466581E+03 energy without entropy= -0.677437466581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.2969246E-06 (-0.3187912E-05) number of electron 559.9999975 magnetization augmentation part 35.0546483 magnetization free energy = -0.677437466285E+03 energy without entropy= -0.677437466285E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7016 2 -34.7016 3 -34.6352 4 -34.6352 5 -34.4300 6 -34.4300 7 -34.4300 8 -34.4300 9 -38.0919 10 -38.6244 11 -38.2934 12 -38.2934 13 -38.4634 14 -38.4634 15 -38.4634 16 -38.4634 17 -94.5852 18 -94.5852 19 -94.5852 20 -94.5852 21 -94.5299 22 -94.5299 23 -94.5299 24 -94.5299 25 -93.5582 26 -93.5582 27 -93.0001 28 -93.0001 29 -92.8669 30 -92.8669 31 -92.8669 32 -92.8669 33 -74.2403 34 -74.2403 35 -74.2403 36 -74.2403 37 -74.2306 38 -74.2307 39 -74.2306 40 -74.2307 41 -74.1142 42 -74.1142 43 -74.1142 44 -74.1142 45 -74.1612 46 -74.1612 47 -74.1612 48 -74.1612 49 -74.2565 50 -74.2565 51 -74.2565 52 -74.2565 53 -74.1912 54 -74.1912 55 -74.1912 56 -74.1912 57 -74.2455 58 -74.2455 59 -74.2455 60 -74.2455 61 -73.9061 62 -73.9061 63 -73.9061 64 -73.9061 65 -74.7102 66 -74.7102 67 -74.0558 68 -74.0558 69 -74.5393 70 -74.5393 71 -74.5393 72 -74.5393 73 -74.5793 74 -74.5793 75 -74.5793 76 -74.5793 77 -74.9326 78 -74.9326 79 -74.9326 80 -74.9326 81 -74.5643 82 -74.5643 83 -74.5643 84 -74.5643 85 -74.5915 86 -74.5915 87 -38.1880 88 -38.1880 89 -38.5857 90 -38.5857 91 -37.3593 92 -37.3593 93 -38.0833 94 -38.0833 95 -37.6574 96 -37.6574 97 -37.6574 98 -37.6574 99 -38.0552 100 -38.0551 101 -38.0552 102 -38.0551 103 -38.1277 104 -38.1277 105 -38.1277 106 -38.1277 107 -37.9658 108 -37.9658 109 -37.9658 110 -37.9658 111 -38.5074 112 -38.5074 113 -38.5074 114 -38.5074 115 -38.4762 116 -38.4761 117 -38.4762 118 -38.4761 119 -38.0728 120 -38.0728 121 -38.0728 122 -38.0728 123 -37.8474 124 -37.8474 125 -37.8474 126 -37.8474 127 -38.1260 128 -38.1260 129 -38.1698 130 -38.1698 E-fermi : 0.1729 XC(G=0): -8.9206 alpha+bet : -8.3150 Fermi energy: 0.1729492797 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4454 2.00000 2 -27.4454 2.00000 3 -27.3879 2.00000 4 -27.3879 2.00000 5 -27.1787 2.00000 6 -27.1785 2.00000 7 -27.1721 2.00000 8 -27.1718 2.00000 9 -23.1480 2.00000 10 -23.1366 2.00000 11 -23.0802 2.00000 12 -23.0770 2.00000 13 -23.0067 2.00000 14 -23.0002 2.00000 15 -22.9394 2.00000 16 -22.9340 2.00000 17 -19.7069 2.00000 18 -19.6761 2.00000 19 -19.6024 2.00000 20 -19.5606 2.00000 21 -19.4817 2.00000 22 -19.4582 2.00000 23 -19.3863 2.00000 24 -19.3811 2.00000 25 -19.3599 2.00000 26 -19.3320 2.00000 27 -19.3168 2.00000 28 -19.2911 2.00000 29 -19.2873 2.00000 30 -19.2841 2.00000 31 -19.2330 2.00000 32 -19.2326 2.00000 33 -19.1707 2.00000 34 -19.1704 2.00000 35 -19.1366 2.00000 36 -19.1262 2.00000 37 -18.9827 2.00000 38 -18.9218 2.00000 39 -18.9208 2.00000 40 -18.8912 2.00000 41 -18.8822 2.00000 42 -18.8814 2.00000 43 -18.8650 2.00000 44 -18.8431 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6.45237 0.53327 0.004364 -0.061198 -0.016248 10.36432 6.45237 8.77718 -0.004364 -0.061198 0.016248 20.84007 2.82817 1.56605 0.004027 0.001798 -0.073897 17.30373 2.82817 7.80553 -0.004027 0.001798 0.073897 7.57511 5.04279 7.77497 -0.004027 -0.001798 0.073897 11.11144 5.04279 1.53549 0.004027 -0.001798 -0.073897 22.44758 5.30807 4.92796 0.007409 0.027854 0.012263 15.69622 5.30807 4.44362 -0.007409 0.027854 -0.012263 5.96759 2.56289 4.41306 -0.007409 -0.027854 -0.012263 12.71896 2.56289 4.89740 0.007409 -0.027854 0.012263 3.37902 2.66048 0.11074 0.051707 0.026271 0.008021 15.30753 2.66048 9.19972 -0.051707 0.026271 -0.008021 25.03616 5.21047 9.23028 -0.051707 -0.026271 -0.008021 13.10764 5.21047 0.14130 0.051707 -0.026271 0.008021 0.67877 0.00000 1.97024 -0.007577 0.000000 0.016485 18.00777 0.00000 7.34022 0.007577 0.000000 -0.016485 9.87282 0.00000 6.61065 -0.027775 0.000000 0.046830 8.81373 0.00000 2.69981 0.027775 0.000000 -0.046830 3.49741 2.76470 6.05723 -0.019760 -0.020573 -0.068931 15.18914 2.76470 3.25322 0.019760 -0.020573 0.068931 24.91776 5.10625 3.28378 0.019760 0.020573 0.068931 13.22603 5.10625 6.08779 -0.019760 0.020573 -0.068931 19.98661 5.64815 1.40397 0.096951 0.028951 -0.035267 18.15719 5.64815 7.96760 -0.096951 0.028951 0.035267 8.42857 2.22280 7.93704 -0.096951 -0.028951 0.035267 10.25798 2.22280 1.37341 0.096951 -0.028951 -0.035267 19.56411 2.25898 6.10307 0.010869 -0.023789 -0.024413 18.57968 2.25898 3.26851 -0.010869 -0.023789 0.024413 8.85106 5.61197 3.23795 -0.010869 0.023789 0.024413 9.83549 5.61197 6.07251 0.010869 0.023789 -0.024413 3.55062 2.90274 3.16231 0.022908 -0.006377 -0.026047 15.13593 2.90274 6.14814 -0.022908 -0.006377 0.026047 24.86455 4.96821 6.17870 -0.022908 0.006377 0.026047 13.27925 4.96821 3.19287 0.022908 0.006377 -0.026047 12.09580 0.00000 8.03467 0.047673 0.000000 -0.007400 6.59075 0.00000 1.27578 -0.047673 0.000000 0.007400 1.64185 0.00000 2.17055 -0.006842 0.000000 -0.011536 17.04470 0.00000 7.13990 0.006842 0.000000 0.011536 0.22470 0.00000 2.83062 0.012845 0.000000 -0.042409 18.46184 0.00000 6.47983 -0.012845 0.000000 0.042409 10.74439 0.00000 7.08753 -0.060088 0.000000 -0.006086 7.94216 0.00000 2.22292 0.060088 0.000000 0.006086 9.19391 0.00000 7.30504 0.050191 0.000000 -0.034000 9.49263 0.00000 2.00541 -0.050191 0.000000 0.034000 4.17450 2.43930 6.72938 -0.016427 0.002094 0.019716 14.51205 2.43930 2.58107 0.016427 0.002094 -0.019716 24.24068 5.43166 2.61163 0.016427 -0.002094 -0.019716 13.90312 5.43166 6.75994 -0.016427 -0.002094 0.019716 3.01827 1.94351 5.77554 -0.025016 0.024501 -0.031051 15.66828 1.94351 3.53491 0.025016 0.024501 0.031051 25.39690 5.92744 3.56547 0.025016 -0.024501 0.031051 12.74690 5.92744 5.80610 -0.025016 -0.024501 -0.031051 20.34981 5.29768 0.55583 0.047205 -0.008646 0.020270 17.79399 5.29768 8.81574 -0.047205 -0.008646 -0.020270 8.06536 2.57327 8.78518 -0.047205 0.008646 -0.020270 10.62118 2.57327 0.52527 0.047205 0.008646 0.020270 20.80138 6.00778 1.83542 -0.013059 -0.029178 -0.012573 17.34242 6.00778 7.53615 0.013059 -0.029178 0.012573 7.61379 1.86318 7.50559 0.013059 0.029178 0.012573 11.07276 1.86318 1.80486 -0.013059 0.029178 -0.012573 20.13125 2.38462 5.31585 -0.026704 0.019197 -0.015182 18.01254 2.38462 4.05573 0.026704 0.019197 0.015182 8.28392 5.48633 4.02517 0.026704 -0.019197 0.015182 10.40263 5.48633 5.28529 -0.026704 -0.019197 -0.015182 20.03936 1.66067 6.71592 0.014689 0.006985 0.004835 18.10444 1.66067 2.65565 -0.014689 0.006985 -0.004835 8.37581 6.21028 2.62509 -0.014689 -0.006985 -0.004835 10.31073 6.21028 6.68537 0.014689 -0.006985 0.004835 3.65495 1.92428 3.05350 -0.011339 0.024666 0.014967 15.03160 1.92428 6.25695 0.011339 0.024666 -0.014967 24.76022 5.94668 6.28751 0.011339 -0.024666 -0.014967 13.38358 5.94668 3.08406 -0.011339 -0.024666 0.014967 22.15140 3.10233 2.77248 0.012233 0.024438 0.001501 15.99240 3.10233 6.59909 -0.012233 0.024438 -0.001501 6.26378 4.76862 6.56853 -0.012233 -0.024438 -0.001501 12.42277 4.76862 2.74192 0.012233 -0.024438 0.001501 13.04855 0.00000 7.74764 -0.092544 0.000000 -0.040272 5.63800 0.00000 1.56281 0.092544 0.000000 0.040272 12.08017 0.00000 9.01892 -0.050802 0.000000 -0.063461 6.60638 0.00000 0.29153 0.050802 0.000000 0.063461 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8374612886 eV energy without entropy= -690.8374612886 energy(sigma->0) = -690.83746129 d Force = 0.6130726E-03[-0.334E-04, 0.126E-02] d Energy = 0.6762830E-03-0.632E-04 d Force = 0.2469683E+01[ 0.247E+01, 0.247E+01] d Ewald = 0.2023122E+01 0.447E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4444714E-02 (-0.1466033E+00) number of electron 559.9999976 magnetization augmentation part 35.0547384 magnetization free energy = -0.677441911296E+03 energy without entropy= -0.677441911296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.2775587E-02 (-0.3326126E-02) number of electron 559.9999976 magnetization augmentation part 35.0563481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 0.9993 free energy = -0.677444686882E+03 energy without entropy= -0.677444686882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2170206E-03 (-0.6811359E-04) number of electron 559.9999976 magnetization augmentation part 35.0565352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 1.0691 1.9189 free energy = -0.677444469862E+03 energy without entropy= -0.677444469862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1680263E-04 (-0.5088700E-04) number of electron 559.9999976 magnetization augmentation part 35.0565167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 2.2552 0.9816 0.9816 free energy = -0.677444453059E+03 energy without entropy= -0.677444453059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3324334E-05 (-0.7292945E-05) number of electron 559.9999976 magnetization augmentation part 35.0565167 magnetization free energy = -0.677444456383E+03 energy without entropy= -0.677444456383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6985 2 -34.6985 3 -34.6324 4 -34.6324 5 -34.4279 6 -34.4279 7 -34.4279 8 -34.4279 9 -38.0969 10 -38.6329 11 -38.2947 12 -38.2947 13 -38.4649 14 -38.4649 15 -38.4649 16 -38.4649 17 -94.5909 18 -94.5909 19 -94.5909 20 -94.5909 21 -94.5305 22 -94.5305 23 -94.5305 24 -94.5305 25 -93.5529 26 -93.5529 27 -92.9958 28 -92.9958 29 -92.8672 30 -92.8672 31 -92.8672 32 -92.8672 33 -74.2395 34 -74.2395 35 -74.2395 36 -74.2395 37 -74.2341 38 -74.2341 39 -74.2341 40 -74.2341 41 -74.1192 42 -74.1192 43 -74.1192 44 -74.1192 45 -74.1654 46 -74.1654 47 -74.1654 48 -74.1654 49 -74.2683 50 -74.2683 51 -74.2683 52 -74.2683 53 -74.1928 54 -74.1928 55 -74.1928 56 -74.1928 57 -74.2491 58 -74.2491 59 -74.2491 60 -74.2491 61 -73.8951 62 -73.8951 63 -73.8951 64 -73.8951 65 -74.7142 66 -74.7142 67 -74.0562 68 -74.0562 69 -74.5413 70 -74.5413 71 -74.5413 72 -74.5413 73 -74.5700 74 -74.5700 75 -74.5700 76 -74.5700 77 -74.9326 78 -74.9326 79 -74.9326 80 -74.9326 81 -74.5640 82 -74.5640 83 -74.5640 84 -74.5640 85 -74.5923 86 -74.5923 87 -38.1883 88 -38.1883 89 -38.6027 90 -38.6027 91 -37.3592 92 -37.3592 93 -38.0923 94 -38.0923 95 -37.6596 96 -37.6597 97 -37.6596 98 -37.6597 99 -38.0663 100 -38.0662 101 -38.0663 102 -38.0662 103 -38.1174 104 -38.1174 105 -38.1174 106 -38.1174 107 -37.9623 108 -37.9623 109 -37.9623 110 -37.9623 111 -38.5164 112 -38.5164 113 -38.5164 114 -38.5164 115 -38.4794 116 -38.4794 117 -38.4794 118 -38.4794 119 -38.0833 120 -38.0833 121 -38.0833 122 -38.0833 123 -37.8390 124 -37.8389 125 -37.8390 126 -37.8389 127 -38.1423 128 -38.1423 129 -38.1737 130 -38.1737 E-fermi : 0.1768 XC(G=0): -8.9208 alpha+bet : -8.3155 Fermi energy: 0.1768355510 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.7173 2.00000 53 -18.7167 2.00000 54 -18.7086 2.00000 55 -18.7047 2.00000 56 -18.6943 2.00000 57 -18.6788 2.00000 58 -18.6714 2.00000 59 -18.6489 2.00000 60 -18.6455 2.00000 61 -18.6236 2.00000 62 -18.6121 2.00000 63 -13.2775 2.00000 64 -13.2755 2.00000 65 -12.7157 2.00000 66 -12.7139 2.00000 67 -12.6199 2.00000 68 -12.6167 2.00000 69 -12.5556 2.00000 70 -12.5523 2.00000 71 -10.9847 2.00000 72 -10.9844 2.00000 73 -10.9756 2.00000 74 -10.9706 2.00000 75 -10.9434 2.00000 76 -10.9426 2.00000 77 -10.9181 2.00000 78 -10.9167 2.00000 79 -10.8916 2.00000 80 -10.8914 2.00000 81 -10.8876 2.00000 82 -10.8837 2.00000 83 -10.7796 2.00000 84 -10.7652 2.00000 85 -10.7478 2.00000 86 -10.7387 2.00000 87 -10.7121 2.00000 88 -10.7102 2.00000 89 -10.6955 2.00000 90 -10.6910 2.00000 91 -10.6842 2.00000 92 -10.6818 2.00000 93 -10.6689 2.00000 94 -10.6683 2.00000 95 -9.1263 2.00000 96 -8.9567 2.00000 97 -8.9324 2.00000 98 -8.8563 2.00000 99 -8.7604 2.00000 100 -8.5994 2.00000 101 -8.5709 2.00000 102 -8.4065 2.00000 103 -7.8524 2.00000 104 -7.7289 2.00000 105 -7.5484 2.00000 106 -7.4466 2.00000 107 -7.3595 2.00000 108 -7.3226 2.00000 109 -7.3203 2.00000 110 -7.2794 2.00000 111 -7.2677 2.00000 112 -7.2002 2.00000 113 -7.1318 2.00000 114 -7.1208 2.00000 115 -7.0923 2.00000 116 -7.0790 2.00000 117 -7.0602 2.00000 118 -7.0416 2.00000 119 -6.9759 2.00000 120 -6.9672 2.00000 121 -6.9302 2.00000 122 -6.9139 2.00000 123 -6.8278 2.00000 124 -6.7888 2.00000 125 -6.7698 2.00000 126 -6.5484 2.00000 127 -6.5141 2.00000 128 -6.5124 2.00000 129 -6.4918 2.00000 130 -6.4254 2.00000 131 -6.3891 2.00000 132 -6.3699 2.00000 133 -6.3668 2.00000 134 -6.2819 2.00000 135 -6.2414 2.00000 136 -6.1148 2.00000 137 -6.1117 2.00000 138 -5.9990 2.00000 139 -5.9973 2.00000 140 -5.9947 2.00000 141 -5.9690 2.00000 142 -5.8833 2.00000 143 -5.8047 2.00000 144 -5.8015 2.00000 145 -5.7792 2.00000 146 -5.7733 2.00000 147 -5.5718 2.00000 148 -5.5354 2.00000 149 -4.9514 2.00000 150 -4.9484 2.00000 151 -4.6264 2.00000 152 -4.5979 2.00000 153 -4.5771 2.00000 154 -4.5345 2.00000 155 -4.5049 2.00000 156 -4.4850 2.00000 157 -4.4442 2.00000 158 -4.3706 2.00000 159 -4.3510 2.00000 160 -4.2792 2.00000 161 -4.2617 2.00000 162 -4.2416 2.00000 163 -4.2213 2.00000 164 -4.1600 2.00000 165 -4.1053 2.00000 166 -4.0690 2.00000 167 -4.0571 2.00000 168 -3.9726 2.00000 169 -3.5678 2.00000 170 -3.5521 2.00000 171 -3.5466 2.00000 172 -3.4869 2.00000 173 -3.3520 2.00000 174 -3.3430 2.00000 175 -3.3238 2.00000 176 -3.2104 2.00000 177 -3.1662 2.00000 178 -3.1574 2.00000 179 -3.1519 2.00000 180 -3.0288 2.00000 181 -3.0127 2.00000 182 -3.0016 2.00000 183 -2.9816 2.00000 184 -2.9570 2.00000 185 -2.9255 2.00000 186 -2.8995 2.00000 187 -2.8812 2.00000 188 -2.8661 2.00000 189 -2.8540 2.00000 190 -2.8453 2.00000 191 -2.7343 2.00000 192 -2.7129 2.00000 193 -2.7066 2.00000 194 -2.6800 2.00000 195 -2.6585 2.00000 196 -2.6431 2.00000 197 -2.6155 2.00000 198 -2.5954 2.00000 199 -2.5724 2.00000 200 -2.5417 2.00000 201 -2.4772 2.00000 202 -2.4245 2.00000 203 -2.4014 2.00000 204 -2.3366 2.00000 205 -2.3236 2.00000 206 -2.3031 2.00000 207 -2.2834 2.00000 208 -2.2421 2.00000 209 -2.1858 2.00000 210 -2.1735 2.00000 211 -2.0820 2.00000 212 -2.0252 2.00000 213 -1.9929 2.00000 214 -1.9410 2.00000 215 -1.8909 2.00000 216 -1.8796 2.00000 217 -1.8747 2.00000 218 -1.7988 2.00000 219 -1.7773 2.00000 220 -1.7169 2.00000 221 -1.6967 2.00000 222 -1.6942 2.00000 223 -1.5379 2.00000 224 -1.4886 2.00000 225 -1.4765 2.00000 226 -1.4482 2.00000 227 -1.4451 2.00000 228 -1.3400 2.00000 229 -1.3327 2.00000 230 -1.3211 2.00000 231 -1.3057 2.00000 232 -1.2570 2.00000 233 -1.2344 2.00000 234 -1.1957 2.00000 235 -1.1060 2.00000 236 -1.0915 2.00000 237 -1.0154 2.00000 238 -1.0143 2.00000 239 -0.9901 2.00000 240 -0.9325 2.00000 241 -0.8790 2.00000 242 -0.8666 2.00000 243 -0.8573 2.00000 244 -0.8453 2.00000 245 -0.8376 2.00000 246 -0.8111 2.00000 247 -0.7828 2.00000 248 -0.7393 2.00000 249 -0.7303 2.00000 250 -0.7258 2.00000 251 -0.7212 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7.51337 -0.012491 0.012257 -0.006925 11.07884 1.86657 1.80004 0.012491 0.012257 0.006925 20.12984 2.38658 5.31631 0.001827 0.019333 -0.041108 18.01488 2.38658 4.06215 -0.001827 0.019333 0.041108 8.28650 5.48478 4.02962 -0.001827 -0.019333 0.041108 10.40146 5.48478 5.28379 0.001827 -0.019333 -0.041108 20.04205 1.66179 6.71693 0.021833 0.005242 -0.002209 18.10267 1.66179 2.66154 -0.021833 0.005242 0.002209 8.37429 6.20957 2.62901 -0.021833 -0.005242 0.002209 10.31367 6.20957 6.68440 0.021833 -0.005242 -0.002209 3.65526 1.92470 3.05576 -0.010557 -0.014071 0.007548 15.03269 1.92470 6.25764 0.010557 -0.014071 -0.007548 24.76108 5.94667 6.29017 0.010557 0.014071 -0.007548 13.38364 5.94667 3.08829 -0.010557 0.014071 0.007548 22.15001 3.10217 2.77768 0.042444 0.012630 0.013871 15.99471 3.10217 6.60079 -0.042444 0.012630 -0.013871 6.26633 4.76919 6.56826 -0.042444 -0.012630 -0.013871 12.42163 4.76919 2.74515 0.042444 -0.012630 0.013871 13.04865 0.00000 7.74666 -0.034645 -0.000000 -0.051407 5.63931 0.00000 1.56675 0.034645 -0.000000 0.051407 12.08075 0.00000 9.01758 -0.045150 -0.000000 -0.054080 6.60720 0.00000 0.29583 0.045150 -0.000000 0.054080 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8422437051 eV energy without entropy= -690.8422437051 energy(sigma->0) = -690.84224371 d Force = 0.4578482E-02[ 0.298E-02, 0.618E-02] d Energy = 0.4782416E-02-0.204E-03 d Force = 0.2469584E+01[ 0.246E+01, 0.248E+01] d Ewald = 0.3020535E+01-0.551E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004782 1 .order -0.004800 -0.006445 -0.003154 (g-gl).g = 0.159E-01 g.g = 0.164E-01 gl.gl = 0.273E-01 g(Force) = 0.159E-01 g(Stress)= 0.479E-03 ortho = 0.144E-03 gamma = 0.58082 trial = 0.39098 opt step = 0.76574 (harmonic = 0.76574) maximal distance =0.01354068 next E = -690.843773 (d E = -0.00631) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1272369E-02 (-0.1346858E+00) number of electron 559.9999978 magnetization augmentation part 35.0565285 magnetization free energy = -0.677445725428E+03 energy without entropy= -0.677445725428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.2572994E-02 (-0.3069769E-02) number of electron 559.9999978 magnetization augmentation part 35.0579916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.677448298422E+03 energy without entropy= -0.677448298422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1959075E-03 (-0.6191839E-04) number of electron 559.9999978 magnetization augmentation part 35.0581542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 1.0622 1.9396 free energy = -0.677448102514E+03 energy without entropy= -0.677448102514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1271410E-04 (-0.4671948E-04) number of electron 559.9999978 magnetization augmentation part 35.0581339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 2.2618 0.9858 0.9858 free energy = -0.677448089800E+03 energy without entropy= -0.677448089800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2511108E-05 (-0.6841322E-05) number of electron 559.9999978 magnetization augmentation part 35.0581339 magnetization free energy = -0.677448092311E+03 energy without entropy= -0.677448092311E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6954 2 -34.6954 3 -34.6287 4 -34.6287 5 -34.4251 6 -34.4251 7 -34.4251 8 -34.4251 9 -38.1031 10 -38.6417 11 -38.2962 12 -38.2962 13 -38.4667 14 -38.4667 15 -38.4667 16 -38.4667 17 -94.5961 18 -94.5961 19 -94.5961 20 -94.5961 21 -94.5313 22 -94.5313 23 -94.5313 24 -94.5313 25 -93.5479 26 -93.5479 27 -92.9918 28 -92.9918 29 -92.8671 30 -92.8671 31 -92.8671 32 -92.8671 33 -74.2389 34 -74.2389 35 -74.2389 36 -74.2389 37 -74.2380 38 -74.2380 39 -74.2380 40 -74.2380 41 -74.1243 42 -74.1243 43 -74.1243 44 -74.1243 45 -74.1695 46 -74.1695 47 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-0.001302 -0.025545 12.42053 4.76974 2.74825 0.071378 -0.001302 0.025545 13.04874 0.00000 7.74571 0.021320 0.000000 -0.062260 5.64056 0.00000 1.57053 -0.021320 -0.000000 0.062260 12.08131 0.00000 9.01629 -0.039744 -0.000000 -0.045053 6.60800 0.00000 0.29995 0.039744 0.000000 0.045053 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8437405288 eV energy without entropy= -690.8437405288 energy(sigma->0) = -690.84374053 d Force = 0.1400692E-02[-0.552E-04, 0.286E-02] d Energy = 0.1496824E-02-0.961E-04 d Force = 0.2351253E+01[ 0.234E+01, 0.236E+01] d Ewald = 0.2880743E+01-0.529E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3445417E-02 (-0.9765402E-01) number of electron 559.9999980 magnetization augmentation part 35.0570901 magnetization free energy = -0.677451535217E+03 energy without entropy= -0.677451535217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1770354E-02 (-0.2189403E-02) number of electron 559.9999980 magnetization augmentation part 35.0591596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9504 0.9504 free energy = -0.677453305570E+03 energy without entropy= -0.677453305570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1409981E-03 (-0.4855249E-04) number of electron 559.9999980 magnetization augmentation part 35.0603380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 1.0573 1.9317 free energy = -0.677453164572E+03 energy without entropy= -0.677453164572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2250698E-04 (-0.3671241E-04) number of electron 559.9999980 magnetization augmentation part 35.0603877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.2530 0.9474 0.9474 free energy = -0.677453142065E+03 energy without entropy= -0.677453142065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.8325005E-06 (-0.5972350E-05) number of electron 559.9999980 magnetization augmentation part 35.0603877 magnetization free energy = -0.677453142898E+03 energy without entropy= -0.677453142898E+03 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0.234E-12 -.242E-12 0.187E-13 0.000E+00 0.000E+00 0.241E-11 0.148E-10 -.146E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26452 0.00000 4.04191 0.000059 -0.000000 0.014277 5.42408 0.00000 5.27643 -0.000059 -0.000000 -0.014277 3.03703 0.00000 8.50125 -0.037237 -0.000000 0.009236 15.65156 0.00000 0.81708 0.037237 -0.000000 -0.009236 22.60216 4.97097 7.90160 0.020963 -0.005827 -0.023499 15.54048 4.97097 1.48859 -0.020963 -0.005827 0.023499 5.81346 2.90155 1.45266 -0.020963 0.005827 0.023499 12.87514 2.90155 7.86567 0.020963 0.005827 -0.023499 9.34430 0.00000 4.65917 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.48078 3.93626 4.64120 -0.000000 -0.000000 0.000000 14.20781 3.93626 4.67713 -0.000000 -0.000000 0.000000 19.28093 3.97829 2.39542 0.000592 0.009206 -0.023585 18.86172 3.97829 6.99477 -0.000592 0.009206 0.023585 9.13469 3.89423 6.95884 -0.000592 -0.009206 0.023585 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0.00000 1.57419 -0.022166 -0.000000 0.056828 12.08018 0.00000 9.01461 -0.035508 -0.000000 -0.015356 6.60841 0.00000 0.30373 0.035508 -0.000000 0.015356 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8477357984 eV energy without entropy= -690.8477357984 energy(sigma->0) = -690.84773580 d Force = 0.3840362E-02[ 0.290E-02, 0.478E-02] d Energy = 0.3995270E-02-0.155E-03 d Force =-0.3034745E+00[-0.307E+00,-0.300E+00] d Ewald = 0.3370995E+00-0.641E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003995 1 .order -0.004016 -0.005001 -0.003030 (g-gl).g = 0.232E-01 g.g = 0.233E-01 gl.gl = 0.164E-01 g(Force) = 0.225E-01 g(Stress)= 0.750E-03 ortho = 0.584E-04 gamma = 1.41763 trial = 0.21403 opt step = 0.54308 (harmonic = 0.54308) maximal distance =0.01295526 next E = -690.850085 (d E = -0.00634) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1709843E-03 (-0.2308786E+00) number of electron 559.9999983 magnetization augmentation part 35.0582862 magnetization free energy = -0.677453313049E+03 energy without entropy= -0.677453313049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.4151302E-02 (-0.5151823E-02) number of electron 559.9999983 magnetization augmentation part 35.0614832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.677457464351E+03 energy without entropy= -0.677457464351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3404477E-03 (-0.1144427E-03) number of electron 559.9999983 magnetization augmentation part 35.0631619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 1.0580 1.9355 free energy = -0.677457123903E+03 energy without entropy= -0.677457123903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.5986095E-04 (-0.8712639E-04) number of electron 559.9999983 magnetization augmentation part 35.0632183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.2568 0.9459 0.9459 free energy = -0.677457064042E+03 energy without entropy= -0.677457064042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1287008E-05 (-0.1448903E-04) number of electron 559.9999983 magnetization augmentation part 35.0626964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 2.3925 1.0838 1.0838 0.7753 free energy = -0.677457065329E+03 energy without entropy= -0.677457065329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6400 total energy-change (2. order) :-0.3224995E-06 (-0.4370022E-05) number of electron 559.9999983 magnetization augmentation part 35.0626964 magnetization free energy = -0.677457065652E+03 energy without entropy= -0.677457065652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6912 2 -34.6912 3 -34.6233 4 -34.6233 5 -34.4299 6 -34.4299 7 -34.4299 8 -34.4299 9 -38.0987 10 -38.6184 11 -38.3015 12 -38.3015 13 -38.4651 14 -38.4651 15 -38.4651 16 -38.4651 17 -94.6029 18 -94.6029 19 -94.6029 20 -94.6029 21 -94.5185 22 -94.5185 23 -94.5185 24 -94.5185 25 -93.5556 26 -93.5556 27 -92.9926 28 -92.9926 29 -92.8723 30 -92.8723 31 -92.8723 32 -92.8723 33 -74.2243 34 -74.2243 35 -74.2243 36 -74.2243 37 -74.2504 38 -74.2505 39 -74.2504 40 -74.2505 41 -74.1335 42 -74.1335 43 -74.1335 44 -74.1335 45 -74.1568 46 -74.1568 47 -74.1568 48 -74.1568 49 -74.2530 50 -74.2530 51 -74.2530 52 -74.2530 53 -74.1764 54 -74.1764 55 -74.1764 56 -74.1764 57 -74.2681 58 -74.2681 59 -74.2681 60 -74.2681 61 -73.9003 62 -73.9003 63 -73.9003 64 -73.9003 65 -74.7111 66 -74.7111 67 -74.0534 68 -74.0534 69 -74.5481 70 -74.5481 71 -74.5481 72 -74.5481 73 -74.5330 74 -74.5330 75 -74.5330 76 -74.5330 77 -74.9251 78 -74.9251 79 -74.9251 80 -74.9251 81 -74.5713 82 -74.5713 83 -74.5713 84 -74.5713 85 -74.5907 86 -74.5907 87 -38.2002 88 -38.2002 89 -38.5868 90 -38.5868 91 -37.3795 92 -37.3795 93 -38.0876 94 -38.0876 95 -37.6555 96 -37.6555 97 -37.6555 98 -37.6555 99 -38.0715 100 -38.0715 101 -38.0715 102 -38.0715 103 -38.1030 104 -38.1030 105 -38.1030 106 -38.1030 107 -37.9345 108 -37.9345 109 -37.9345 110 -37.9345 111 -38.4951 112 -38.4951 113 -38.4951 114 -38.4951 115 -38.4791 116 -38.4792 117 -38.4791 118 -38.4792 119 -38.0786 120 -38.0786 121 -38.0786 122 -38.0786 123 -37.8631 124 -37.8631 125 -37.8631 126 -37.8631 127 -38.1572 128 -38.1572 129 -38.1969 130 -38.1969 E-fermi : 0.1978 XC(G=0): -8.9219 alpha+bet : -8.3182 Fermi energy: 0.1978138882 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4357 2.00000 2 -27.4357 2.00000 3 -27.3766 2.00000 4 -27.3765 2.00000 5 -27.1787 2.00000 6 -27.1784 2.00000 7 -27.1721 2.00000 8 -27.1718 2.00000 9 -23.1435 2.00000 10 -23.1323 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8500097950 eV energy without entropy= -690.8500097950 energy(sigma->0) = -690.85000979 d Force = 0.2232917E-02[ 0.321E-05, 0.446E-02] d Energy = 0.2273997E-02-0.411E-04 d Force =-0.4820099E+00[-0.491E+00,-0.473E+00] d Ewald = 0.5038043E+00-0.986E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3337474E-02 (-0.8524197E-01) number of electron 559.9999983 magnetization augmentation part 35.0584486 magnetization free energy = -0.677460402804E+03 energy without entropy= -0.677460402804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1649364E-02 (-0.1963288E-02) number of electron 559.9999983 magnetization augmentation part 35.0588636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 0.9593 free energy = -0.677462052168E+03 energy without entropy= -0.677462052168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1136615E-03 (-0.4087804E-04) number of electron 559.9999983 magnetization augmentation part 35.0601431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 1.0631 1.9090 free energy = -0.677461938506E+03 energy without entropy= -0.677461938506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.8451010E-05 (-0.2986170E-04) number of electron 559.9999983 magnetization augmentation part 35.0604977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.2063 1.0122 1.0122 free energy = -0.677461930055E+03 energy without entropy= -0.677461930055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6679766E-06 (-0.4703415E-05) number of electron 559.9999983 magnetization augmentation part 35.0604977 magnetization free energy = -0.677461930723E+03 energy without entropy= -0.677461930723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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6.61000 0.00000 0.31247 0.028012 -0.000000 0.002949 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8534320786 eV energy without entropy= -690.8534320786 energy(sigma->0) = -690.85343208 d Force = 0.3448168E-02[ 0.262E-02, 0.428E-02] d Energy = 0.3422284E-02 0.259E-04 d Force =-0.1273281E+01[-0.128E+01,-0.127E+01] d Ewald =-0.9466843E+00-0.327E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003422 1 .order -0.003438 -0.004260 -0.002616 (g-gl).g = 0.155E-01 g.g = 0.153E-01 gl.gl = 0.233E-01 g(Force) = 0.153E-01 g(Stress)= 0.365E-04 ortho =-0.131E-03 gamma = 0.66588 trial = 0.27984 opt step = 0.72499 (harmonic = 0.72499) maximal distance =0.01309088 next E = -690.855528 (d E = -0.00552) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.4982364E-03 (-0.2153967E+00) number of electron 559.9999981 magnetization augmentation part 35.0538333 magnetization free energy = -0.677462428292E+03 energy without entropy= -0.677462428292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.4164049E-02 (-0.4962728E-02) number of electron 559.9999981 magnetization augmentation part 35.0545627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.677466592341E+03 energy without entropy= -0.677466592341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2920986E-03 (-0.1024117E-03) number of electron 559.9999981 magnetization augmentation part 35.0565124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 1.0614 1.9184 free energy = -0.677466300242E+03 energy without entropy= -0.677466300242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) : 0.2342738E-04 (-0.7742953E-04) number of electron 559.9999981 magnetization augmentation part 35.0570613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 2.2097 1.0111 1.0111 free energy = -0.677466276815E+03 energy without entropy= -0.677466276815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2206216E-06 (-0.1217033E-04) number of electron 559.9999981 magnetization augmentation part 35.0564709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.4428 1.1176 1.1176 0.7927 free energy = -0.677466277036E+03 energy without entropy= -0.677466277036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6400 total energy-change (2. order) :-0.3048182E-05 (-0.3138242E-05) number of electron 559.9999981 magnetization augmentation part 35.0564709 magnetization free energy = -0.677466280084E+03 energy without entropy= -0.677466280084E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6882 2 -34.6882 3 -34.6175 4 -34.6175 5 -34.4282 6 -34.4282 7 -34.4282 8 -34.4282 9 -38.1002 10 -38.6157 11 -38.2878 12 -38.2878 13 -38.4680 14 -38.4680 15 -38.4680 16 -38.4680 17 -94.5968 18 -94.5968 19 -94.5968 20 -94.5968 21 -94.5197 22 -94.5197 23 -94.5197 24 -94.5197 25 -93.5630 26 -93.5630 27 -92.9989 28 -92.9989 29 -92.8789 30 -92.8789 31 -92.8789 32 -92.8789 33 -74.2369 34 -74.2369 35 -74.2369 36 -74.2369 37 -74.2597 38 -74.2597 39 -74.2597 40 -74.2597 41 -74.1258 42 -74.1258 43 -74.1258 44 -74.1258 45 -74.1638 46 -74.1638 47 -74.1638 48 -74.1638 49 -74.2512 50 -74.2512 51 -74.2512 52 -74.2512 53 -74.1799 54 -74.1799 55 -74.1799 56 -74.1799 57 -74.2468 58 -74.2468 59 -74.2468 60 -74.2468 61 -73.8936 62 -73.8936 63 -73.8936 64 -73.8936 65 -74.7140 66 -74.7140 67 -74.0396 68 -74.0396 69 -74.5472 70 -74.5472 71 -74.5472 72 -74.5472 73 -74.5070 74 -74.5070 75 -74.5070 76 -74.5070 77 -74.9201 78 -74.9201 79 -74.9201 80 -74.9201 81 -74.5740 82 -74.5739 83 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8.4999 0.00000 316 8.5314 0.00000 317 8.5568 0.00000 318 8.5640 0.00000 319 8.5920 0.00000 320 8.6368 0.00000 321 8.6602 0.00000 322 8.7196 0.00000 323 8.8280 0.00000 324 8.8425 0.00000 325 8.8567 0.00000 326 8.8729 0.00000 327 8.9191 0.00000 328 8.9634 0.00000 329 9.0117 0.00000 330 9.0219 0.00000 331 9.0633 0.00000 332 9.0696 0.00000 333 9.0910 0.00000 334 9.0922 0.00000 335 9.2184 0.00000 336 9.2198 0.00000 337 9.2200 0.00000 338 9.2584 0.00000 339 9.3404 0.00000 340 9.3510 0.00000 341 9.3962 0.00000 342 9.4026 0.00000 343 9.4530 0.00000 344 9.4614 0.00000 345 9.4775 0.00000 346 9.5050 0.00000 347 9.5179 0.00000 348 9.5368 0.00000 349 9.5592 0.00000 350 9.5636 0.00000 351 9.6077 0.00000 352 9.6790 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4328 2.00000 2 -27.4328 2.00000 3 -27.3712 2.00000 4 -27.3711 2.00000 5 -27.1769 2.00000 6 -27.1768 2.00000 7 -27.1703 2.00000 8 -27.1702 2.00000 9 -23.1545 2.00000 10 -23.1450 2.00000 11 -23.0879 2.00000 12 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.51182 -14.55463 -13.83420 -0.00000 0.00000 0.26520 ------------------------------------------------------------------------------------- Total -0.71665 0.30974 0.13989 0.00000 0.00000 -0.28707 in kB -0.81081 0.35043 0.15827 0.00000 0.00000 -0.32479 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1416.12 direct lattice vectors reciprocal lattice vectors 19.446981907 0.000000000 0.083589064 0.051403704 -0.063489369 0.004224276 9.723490954 7.875334259 0.041794532 0.000000000 0.126978737 0.000000000 -0.759598252 0.000000000 9.243280401 -0.000464855 0.000000000 0.108148499 length of vectors 19.447161552 12.512750009 9.274439179 0.081799054 0.126978737 0.108149498 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8554679318 eV energy without entropy= -690.8554679318 energy(sigma->0) = -690.85546793 d Force = 0.2034801E-02[-0.989E-04, 0.417E-02] d Energy = 0.2035853E-02-0.105E-05 d Force =-0.2052329E+01[-0.207E+01,-0.204E+01] d Ewald =-0.1530337E+01-0.522E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2198533E-02 (-0.1153400E+00) number of electron 559.9999979 magnetization augmentation part 35.0571611 magnetization free energy = -0.677468475569E+03 energy without entropy= -0.677468475569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.2206904E-02 (-0.2658680E-02) number of electron 559.9999979 magnetization augmentation part 35.0591973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.677470682473E+03 energy without entropy= -0.677470682473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1560739E-03 (-0.5625293E-04) number of electron 559.9999979 magnetization augmentation part 35.0597361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 1.0491 1.8726 free energy = -0.677470526399E+03 energy without entropy= -0.677470526399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1907739E-04 (-0.4292110E-04) number of electron 559.9999979 magnetization augmentation part 35.0597749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 2.1943 0.9637 0.9637 free energy = -0.677470507322E+03 energy without entropy= -0.677470507322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) : 0.3976311E-06 (-0.6548220E-05) number of electron 559.9999979 magnetization augmentation part 35.0597749 magnetization free energy = -0.677470506924E+03 energy without entropy= -0.677470506924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- 13.25667 0.00000 4.05728 0.009503 0.000000 -0.002123 5.42906 0.00000 5.27140 -0.009503 0.000000 0.002123 3.03506 0.00000 8.50607 -0.028470 0.000000 0.009963 15.65067 0.00000 0.82261 0.028470 0.000000 -0.009963 22.59863 4.97324 7.91315 0.012897 -0.003139 -0.021167 15.53118 4.97324 1.50151 -0.012897 -0.003139 0.021167 5.80914 2.90302 1.45852 -0.012897 0.003139 0.021167 12.87659 2.90302 7.87016 0.012897 0.003139 -0.021167 9.34287 0.00000 4.66434 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48185 3.93813 4.64284 0.000000 0.000000 0.000000 14.20389 3.93813 4.68583 0.000000 0.000000 0.000000 19.27618 3.98400 2.40876 0.012972 0.006405 -0.030713 18.85364 3.98400 7.00590 -0.012972 0.006405 0.030713 9.13160 3.89227 6.96291 -0.012972 -0.006405 0.030713 9.55414 3.89227 2.36577 0.012972 -0.006405 -0.030713 20.95261 5.24304 4.85929 0.013595 0.011962 0.017098 17.17720 5.24304 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20.54092 4.08706 4.02087 0.007944 -0.014108 -0.019628 17.58890 4.08706 5.39379 -0.007944 -0.014108 0.019628 7.86686 3.78920 5.35080 -0.007944 0.014108 0.019628 10.81888 3.78920 3.97787 0.007944 0.014108 -0.019628 20.39421 5.08179 6.21407 -0.031848 0.020375 0.011545 17.73560 5.08179 3.20059 0.031848 0.020375 -0.011545 8.01356 2.79447 3.15760 0.031848 -0.020375 -0.011545 10.67217 2.79447 6.17107 -0.031848 -0.020375 0.011545 20.50605 6.50191 4.22751 -0.030985 0.038500 -0.021848 17.62376 6.50191 5.18715 0.030985 0.038500 0.021848 7.90172 1.37435 5.14415 0.030985 -0.038500 0.021848 10.78401 1.37435 4.18452 -0.030985 -0.038500 -0.021848 20.09052 1.42227 8.82510 0.017000 -0.029715 -0.011651 18.03929 1.42227 0.58957 -0.017000 -0.029715 0.011651 8.31725 6.45399 0.54657 -0.017000 0.029715 0.011651 10.36848 6.45399 8.78210 0.017000 0.029715 -0.011651 20.82683 2.82713 1.58845 -0.017743 0.014893 0.013868 17.30299 2.82713 7.82621 0.017743 0.014893 -0.013868 7.58095 5.04913 7.78322 0.017743 -0.014893 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-0.026899 -0.004579 8.40753 2.22985 7.96465 -0.065972 0.026899 -0.004579 10.27820 2.22985 1.36403 0.065972 0.026899 0.004579 19.56129 2.26524 6.11392 -0.001557 -0.009938 0.015454 18.56853 2.26524 3.30074 0.001557 -0.009938 -0.015454 8.84649 5.61102 3.25774 0.001557 0.009938 -0.015454 9.83925 5.61102 6.07093 -0.001557 0.009938 0.015454 3.54945 2.90566 3.16783 0.005559 0.010027 -0.030990 15.13629 2.90566 6.16085 -0.005559 0.010027 0.030990 24.85832 4.97060 6.20384 -0.005559 -0.010027 0.030990 13.27149 4.97060 3.21082 0.005559 -0.010027 -0.030990 12.09110 0.00000 8.02354 0.027238 0.000000 0.004101 6.59463 0.00000 1.30513 -0.027238 0.000000 -0.004101 1.63614 0.00000 2.18422 -0.034064 0.000000 -0.016622 17.04959 0.00000 7.14445 0.034064 0.000000 0.016622 0.20241 0.00000 2.81376 0.013400 0.000000 0.008465 18.48333 0.00000 6.51492 -0.013400 0.000000 -0.008465 10.73526 0.00000 7.09379 -0.031581 0.000000 -0.019594 7.95047 0.00000 2.23489 0.031581 0.000000 0.019594 9.18942 0.00000 7.32052 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2.39923 4.09884 0.012842 0.004322 -0.021416 8.29560 5.47703 4.05585 0.012842 -0.004322 -0.021416 10.39013 5.47703 5.27283 -0.012842 -0.004322 0.021416 20.04963 1.66919 6.72009 0.003303 0.035535 -0.051049 18.08019 1.66919 2.69457 -0.003303 0.035535 0.051049 8.35815 6.20707 2.65158 -0.003303 -0.035535 0.051049 10.32759 6.20707 6.67710 0.003303 -0.035535 -0.051049 3.65289 1.92651 3.06797 -0.016251 0.012919 -0.000510 15.03284 1.92651 6.26071 0.016251 0.012919 0.000510 24.75488 5.94975 6.30370 0.016251 -0.012919 0.000510 13.37493 5.94975 3.11096 -0.016251 -0.012919 -0.000510 22.13493 3.10341 2.80559 0.030282 0.012495 -0.003459 15.99489 3.10341 6.60907 -0.030282 0.012495 0.003459 6.27285 4.77285 6.56607 -0.030282 -0.012495 0.003459 12.41289 4.77285 2.76260 0.030282 -0.012495 -0.003459 13.04333 0.00000 7.73456 -0.088151 0.000000 -0.011158 5.64241 0.00000 1.59412 0.088151 0.000000 0.011158 12.07335 0.00000 9.00785 -0.021462 0.000000 -0.072477 6.61239 0.00000 0.32082 0.021462 0.000000 0.072477 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8592624098 eV energy without entropy= -690.8592624098 energy(sigma->0) = -690.85926241 d Force = 0.3767314E-02[ 0.298E-02, 0.456E-02] d Energy = 0.3794478E-02-0.272E-04 d Force =-0.1274496E+01[-0.128E+01,-0.127E+01] d Ewald =-0.8991633E+00-0.375E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003794 1 .order -0.003796 -0.004622 -0.002971 (g-gl).g = 0.172E-01 g.g = 0.175E-01 gl.gl = 0.153E-01 g(Force) = 0.172E-01 g(Stress)= 0.295E-03 ortho =-0.267E-03 gamma = 1.12229 trial = 0.26889 opt step = 0.75279 (harmonic = 0.75279) maximal distance =0.01387464 next E = -690.861938 (d E = -0.00647) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3233352E-02 (-0.3731029E+00) number of electron 559.9999975 magnetization augmentation part 35.0610680 magnetization free energy = -0.677467273970E+03 energy without entropy= -0.677467273970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.7126305E-02 (-0.8588459E-02) number of electron 559.9999975 magnetization augmentation part 35.0647648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 0.9652 free energy = -0.677474400275E+03 energy without entropy= -0.677474400275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.5064753E-03 (-0.1805799E-03) number of electron 559.9999975 magnetization augmentation part 35.0654685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 1.0456 1.8862 free energy = -0.677473893800E+03 energy without entropy= -0.677473893800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.6130648E-04 (-0.1416013E-03) number of electron 559.9999975 magnetization augmentation part 35.0654476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 2.1937 0.9633 0.9633 free energy = -0.677473832494E+03 energy without entropy= -0.677473832494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.4045614E-05 (-0.2138892E-04) number of electron 559.9999975 magnetization augmentation part 35.0649469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 2.4092 1.0853 1.0853 0.8047 free energy = -0.677473828448E+03 energy without entropy= -0.677473828448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2812209E-05 (-0.7401228E-05) number of electron 559.9999975 magnetization augmentation part 35.0649469 magnetization free energy = -0.677473831260E+03 energy without entropy= -0.677473831260E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6891 2 -34.6891 3 -34.6089 4 -34.6089 5 -34.4328 6 -34.4328 7 -34.4328 8 -34.4328 9 -38.0805 10 -38.6280 11 -38.2973 12 -38.2973 13 -38.4594 14 -38.4594 15 -38.4594 16 -38.4594 17 -94.5898 18 -94.5898 19 -94.5898 20 -94.5898 21 -94.5285 22 -94.5285 23 -94.5285 24 -94.5285 25 -93.5571 26 -93.5571 27 -92.9907 28 -92.9907 29 -92.8790 30 -92.8790 31 -92.8790 32 -92.8790 33 -74.2424 34 -74.2424 35 -74.2424 36 -74.2424 37 -74.2350 38 -74.2350 39 -74.2350 40 -74.2350 41 -74.1220 42 -74.1220 43 -74.1220 44 -74.1220 45 -74.1527 46 -74.1526 47 -74.1527 48 -74.1526 49 -74.2680 50 -74.2680 51 -74.2680 52 -74.2680 53 -74.1821 54 -74.1820 55 -74.1821 56 -74.1820 57 -74.2650 58 -74.2650 59 -74.2650 60 -74.2650 61 -73.8978 62 -73.8979 63 -73.8978 64 -73.8979 65 -74.7239 66 -74.7239 67 -74.0211 68 -74.0211 69 -74.5631 70 -74.5631 71 -74.5631 72 -74.5631 73 -74.4756 74 -74.4756 75 -74.4756 76 -74.4756 77 -74.9131 78 -74.9131 79 -74.9131 80 -74.9131 81 -74.5866 82 -74.5866 83 -74.5866 84 -74.5866 85 -74.5896 86 -74.5896 87 -38.2111 88 -38.2111 89 -38.6103 90 -38.6103 91 -37.3117 92 -37.3117 93 -38.0612 94 -38.0612 95 -37.6734 96 -37.6735 97 -37.6734 98 -37.6735 99 -38.0895 100 -38.0895 101 -38.0895 102 -38.0895 103 -38.0207 104 -38.0206 105 -38.0207 106 -38.0206 107 -37.8531 108 -37.8532 109 -37.8531 110 -37.8532 111 -38.4875 112 -38.4876 113 -38.4875 114 -38.4876 115 -38.4725 116 -38.4725 117 -38.4725 118 -38.4725 119 -38.1116 120 -38.1115 121 -38.1116 122 -38.1115 123 -37.8617 124 -37.8616 125 -37.8617 126 -37.8616 127 -38.1278 128 -38.1278 129 -38.1596 130 -38.1596 E-fermi : 0.2046 XC(G=0): -8.9230 alpha+bet : -8.3214 Fermi energy: 0.2046096911 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4336 2.00000 2 -27.4336 2.00000 3 -27.3633 2.00000 4 -27.3632 2.00000 5 -27.1815 2.00000 6 -27.1813 2.00000 7 -27.1750 2.00000 8 -27.1747 2.00000 9 -23.1584 2.00000 10 -23.1474 2.00000 11 -23.0905 2.00000 12 -23.0876 2.00000 13 -23.0168 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0.010096 0.003094 18.01679 2.40255 4.10642 -0.001924 0.010096 -0.003094 8.29736 5.47538 4.06128 -0.001924 -0.010096 -0.003094 10.38541 5.47538 5.27065 0.001924 -0.010096 0.003094 20.04942 1.67217 6.71883 0.029040 -0.000380 -0.022324 18.07221 1.67217 2.70340 -0.029040 -0.000380 0.022324 8.35278 6.20576 2.65825 -0.029040 0.000380 0.022324 10.32999 6.20576 6.67368 0.029040 0.000380 -0.022324 3.65097 1.92817 3.07097 -0.006748 -0.039998 -0.006005 15.03180 1.92817 6.26096 0.006748 -0.039998 0.006005 24.75122 5.94976 6.30611 0.006748 0.039998 0.006005 13.37040 5.94976 3.11611 -0.006748 0.039998 -0.006005 22.12924 3.10439 2.81120 0.042969 0.013206 0.003285 15.99239 3.10439 6.61102 -0.042969 0.013206 -0.003285 6.27296 4.77354 6.56588 -0.042969 -0.013206 -0.003285 12.40981 4.77354 2.76605 0.042969 -0.013206 0.003285 13.03854 0.00000 7.73027 -0.056848 -0.000000 -0.012622 5.64423 0.00000 1.60167 0.056848 -0.000000 0.012622 12.06879 0.00000 9.00444 -0.012657 -0.000000 -0.103069 6.61398 0.00000 0.32749 0.012657 -0.000000 0.103069 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8617810302 eV energy without entropy= -690.8617810302 energy(sigma->0) = -690.86178103 d Force = 0.2691205E-02[ 0.227E-04, 0.536E-02] d Energy = 0.2518620E-02 0.173E-03 d Force =-0.2312533E+01[-0.232E+01,-0.230E+01] d Ewald =-0.1636298E+01-0.676E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3186031E-02 (-0.2083879E+00) number of electron 559.9999975 magnetization augmentation part 35.0695515 magnetization free energy = -0.677477014479E+03 energy without entropy= -0.677477014479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.3926990E-02 (-0.4765262E-02) number of electron 559.9999975 magnetization augmentation part 35.0659528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 0.9502 free energy = -0.677480941469E+03 energy without entropy= -0.677480941469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2220333E-03 (-0.1049867E-03) number of electron 559.9999975 magnetization augmentation part 35.0638523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 1.0521 1.9220 free energy = -0.677480719435E+03 energy without entropy= -0.677480719435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) : 0.2908469E-04 (-0.7171163E-04) number of electron 559.9999975 magnetization augmentation part 35.0638735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 2.2716 0.9519 0.9519 free energy = -0.677480690351E+03 energy without entropy= -0.677480690351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1351451E-05 (-0.1112274E-04) number of electron 559.9999975 magnetization augmentation part 35.0640257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 2.4538 1.0885 1.0885 0.8213 free energy = -0.677480691702E+03 energy without entropy= -0.677480691702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6400 total energy-change (2. order) : 0.9765208E-06 (-0.4234474E-05) number of electron 559.9999975 magnetization augmentation part 35.0640257 magnetization free energy = -0.677480690726E+03 energy without entropy= -0.677480690726E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6892 2 -34.6892 3 -34.6013 4 -34.6013 5 -34.4347 6 -34.4347 7 -34.4347 8 -34.4347 9 -38.0841 10 -38.6186 11 -38.2939 12 -38.2940 13 -38.4623 14 -38.4623 15 -38.4623 16 -38.4623 17 -94.5954 18 -94.5954 19 -94.5954 20 -94.5954 21 -94.5292 22 -94.5292 23 -94.5292 24 -94.5292 25 -93.5574 26 -93.5574 27 -92.9901 28 -92.9901 29 -92.8776 30 -92.8776 31 -92.8776 32 -92.8776 33 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0.023568 17.77463 5.27386 8.86922 -0.011018 0.001338 -0.023568 8.05578 2.60585 8.82304 -0.011018 -0.001338 -0.023568 10.62687 2.60585 0.51038 0.011018 -0.001338 0.023568 20.84063 5.98770 1.81424 -0.002116 0.012927 0.025333 17.27973 5.98770 7.61153 0.002116 0.012927 -0.025333 7.56087 1.89202 7.56536 0.002116 -0.012927 -0.025333 11.12178 1.89202 1.76807 -0.002116 -0.012927 0.025333 20.10210 2.40519 5.31497 -0.006011 0.012855 0.008536 18.01825 2.40519 4.11081 0.006011 0.012855 -0.008536 8.29940 5.47453 4.06463 0.006011 -0.012855 -0.008536 10.38325 5.47453 5.26879 -0.006011 -0.012855 0.008536 20.05195 1.67436 6.71675 0.028544 -0.008668 -0.010498 18.06841 1.67436 2.70902 -0.028544 -0.008668 0.010498 8.34955 6.20536 2.66285 -0.028544 0.008668 0.010498 10.33310 6.20536 6.67057 0.028544 0.008668 -0.010498 3.64986 1.92883 3.07281 -0.007146 -0.010822 -0.004671 15.03279 1.92883 6.26061 0.007146 -0.010822 0.004671 24.75164 5.95088 6.30679 0.007146 0.010822 0.004671 13.36871 5.95088 3.11898 -0.007146 0.010822 -0.004671 22.12866 3.10552 2.81412 0.011318 0.024350 -0.013300 15.99170 3.10552 6.61166 -0.011318 0.024350 0.013300 6.27284 4.77420 6.56548 -0.011318 -0.024350 0.013300 12.40981 4.77420 2.76794 0.011318 -0.024350 -0.013300 13.03562 0.00000 7.72659 -0.023084 0.000000 -0.011923 5.64703 0.00000 1.60683 0.023084 0.000000 0.011923 12.06656 0.00000 9.00001 -0.004477 0.000000 -0.024899 6.61609 0.00000 0.33341 0.004477 0.000000 0.024899 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8656488507 eV energy without entropy= -690.8656488507 energy(sigma->0) = -690.86564885 d Force = 0.3860179E-02[ 0.218E-02, 0.554E-02] d Energy = 0.3867821E-02-0.764E-05 d Force =-0.6852249E+00[-0.694E+00,-0.676E+00] d Ewald =-0.1781333E+01 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003868 1 .order -0.003823 -0.005545 -0.002100 (g-gl).g = 0.178E-01 g.g = 0.176E-01 gl.gl = 0.175E-01 g(Force) = 0.169E-01 g(Stress)= 0.677E-03 ortho =-0.617E-03 gamma = 1.01870 trial = 0.32744 opt step = 0.50542 (harmonic = 0.52703) maximal distance =0.00906681 next E = -690.866227 (d E = -0.00445) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1174675E-02 (-0.6160039E-01) number of electron 559.9999976 magnetization augmentation part 35.0667573 magnetization free energy = -0.677481866377E+03 energy without entropy= -0.677481866377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.1168329E-02 (-0.1416359E-02) number of electron 559.9999976 magnetization augmentation part 35.0648437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.677483034706E+03 energy without entropy= -0.677483034706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.6583218E-04 (-0.3085359E-04) number of electron 559.9999976 magnetization augmentation part 35.0637791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 1.0499 1.9284 free energy = -0.677482968874E+03 energy without entropy= -0.677482968874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) : 0.8909286E-05 (-0.2128796E-04) number of electron 559.9999976 magnetization augmentation part 35.0638234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.2760 0.9500 0.9500 free energy = -0.677482959964E+03 energy without entropy= -0.677482959964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.1735170E-06 (-0.3404255E-05) number of electron 559.9999976 magnetization augmentation part 35.0638234 magnetization free energy = -0.677482960138E+03 energy without entropy= -0.677482960138E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6895 2 -34.6895 3 -34.5969 4 -34.5969 5 -34.4357 6 -34.4357 7 -34.4357 8 -34.4357 9 -38.0872 10 -38.6127 11 -38.2920 12 -38.2920 13 -38.4642 14 -38.4642 15 -38.4642 16 -38.4642 17 -94.5988 18 -94.5987 19 -94.5988 20 -94.5987 21 -94.5295 22 -94.5295 23 -94.5295 24 -94.5295 25 -93.5571 26 -93.5571 27 -92.9895 28 -92.9895 29 -92.8767 30 -92.8767 31 -92.8767 32 -92.8767 33 -74.2476 34 -74.2476 35 -74.2476 36 -74.2476 37 -74.2496 38 -74.2496 39 -74.2496 40 -74.2496 41 -74.1288 42 -74.1288 43 -74.1288 44 -74.1288 45 -74.1657 46 -74.1657 47 -74.1657 48 -74.1657 49 -74.2517 50 -74.2517 51 -74.2517 52 -74.2517 53 -74.1916 54 -74.1916 55 -74.1916 56 -74.1916 57 -74.2570 58 -74.2570 59 -74.2570 60 -74.2570 61 -73.8994 62 -73.8994 63 -73.8994 64 -73.8994 65 -74.7221 66 -74.7221 67 -74.0262 68 -74.0262 69 -74.5685 70 -74.5685 71 -74.5685 72 -74.5685 73 -74.4732 74 -74.4732 75 -74.4732 76 -74.4732 77 -74.9108 78 -74.9108 79 -74.9108 80 -74.9108 81 -74.5942 82 -74.5942 83 -74.5942 84 -74.5942 85 -74.5956 86 -74.5956 87 -38.2154 88 -38.2154 89 -38.5985 90 -38.5985 91 -37.3434 92 -37.3434 93 -38.0460 94 -38.0460 95 -37.6856 96 -37.6856 97 -37.6856 98 -37.6856 99 -38.0961 100 -38.0961 101 -38.0961 102 -38.0961 103 -38.0393 104 -38.0392 105 -38.0393 106 -38.0392 107 -37.8529 108 -37.8530 109 -37.8529 110 -37.8530 111 -38.4819 112 -38.4820 113 -38.4819 114 -38.4820 115 -38.4726 116 -38.4726 117 -38.4726 118 -38.4726 119 -38.1044 120 -38.1043 121 -38.1044 122 -38.1043 123 -37.8890 124 -37.8890 125 -37.8890 126 -37.8890 127 -38.1494 128 -38.1494 129 -38.1974 130 -38.1974 E-fermi : 0.2027 XC(G=0): -8.9219 alpha+bet : -8.3199 Fermi energy: 0.2027405554 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4339 2.00000 2 -27.4339 2.00000 3 -27.3518 2.00000 4 -27.3518 2.00000 5 -27.1844 2.00000 6 -27.1842 2.00000 7 -27.1779 2.00000 8 -27.1776 2.00000 9 -23.1521 2.00000 10 -23.1410 2.00000 11 -23.0834 2.00000 12 -23.0804 2.00000 13 -23.0115 2.00000 14 -23.0052 2.00000 15 -22.9424 2.00000 16 -22.9372 2.00000 17 -19.6933 2.00000 18 -19.6614 2.00000 19 -19.5793 2.00000 20 -19.5318 2.00000 21 -19.4292 2.00000 22 -19.4143 2.00000 23 -19.4087 2.00000 24 -19.3828 2.00000 25 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-0.3649 2.00000 276 -0.3389 2.00000 277 -0.3278 2.00000 278 -0.3072 2.00000 279 -0.0917 2.00000 280 -0.0796 2.00000 281 5.1115 0.00000 282 6.2976 0.00000 283 6.4924 0.00000 284 6.7860 0.00000 285 6.8409 0.00000 286 7.1228 0.00000 287 7.1228 0.00000 288 7.2717 0.00000 289 7.3565 0.00000 290 7.4176 0.00000 291 7.5043 0.00000 292 7.5379 0.00000 293 7.5502 0.00000 294 7.6449 0.00000 295 7.6965 0.00000 296 7.7051 0.00000 297 7.7742 0.00000 298 7.8336 0.00000 299 7.9776 0.00000 300 8.0033 0.00000 301 8.0170 0.00000 302 8.0492 0.00000 303 8.0831 0.00000 304 8.1811 0.00000 305 8.2463 0.00000 306 8.2810 0.00000 307 8.3049 0.00000 308 8.3123 0.00000 309 8.3334 0.00000 310 8.4067 0.00000 311 8.4377 0.00000 312 8.4855 0.00000 313 8.4871 0.00000 314 8.4917 0.00000 315 8.5016 0.00000 316 8.5223 0.00000 317 8.5510 0.00000 318 8.5639 0.00000 319 8.5882 0.00000 320 8.6300 0.00000 321 8.6629 0.00000 322 8.7163 0.00000 323 8.8198 0.00000 324 8.8385 0.00000 325 8.8506 0.00000 326 8.8696 0.00000 327 8.9160 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1219.41598 1219.41598 1219.41598 Ewald -5802.83128 -8545.54146 -7587.20747 0.00000 -0.00000 430.60142 Hartree 5485.83772 3671.84483 4213.08758 -0.00010 -0.00000 234.02204 E(xc) -2512.64208 -2516.81017 -2514.93451 0.00023 0.00002 1.60545 Local -8030.74895 -3686.95670 -5013.40799 0.00206 0.00005 -610.86933 n-local -693.99206 -701.80389 -695.62212 0.00491 0.00022 -1.34156 augment 156.03039 169.01493 156.81467 -0.00019 0.00026 -3.08250 Kinetic 10193.60219 10405.35664 10236.05585 0.00322 -0.00049 -51.27027 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.48439 -14.51273 -13.82649 -0.00000 0.00000 0.26967 ------------------------------------------------------------------------------------- Total 1.18751 0.00744 0.37551 0.00000 0.00000 -0.06507 in kB 1.34362 0.00842 0.42488 0.00000 0.00000 -0.07363 external 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-0.004174 3.64926 1.92920 3.07381 -0.007303 0.004827 -0.004045 15.03333 1.92920 6.26042 0.007303 0.004827 0.004045 24.75187 5.95149 6.30716 0.007303 -0.004827 0.004045 13.36780 5.95149 3.12055 -0.007303 -0.004827 -0.004045 22.12834 3.10613 2.81570 -0.005957 0.030296 -0.022453 15.99132 3.10613 6.61200 0.005957 0.030296 0.022453 6.27278 4.77455 6.56527 0.005957 -0.030296 0.022453 12.40980 4.77455 2.76896 -0.005957 -0.030296 -0.022453 13.03404 0.00000 7.72460 -0.004604 -0.000000 -0.011618 5.64855 0.00000 1.60963 0.004604 -0.000000 0.011618 12.06534 0.00000 8.99761 -0.000003 -0.000000 0.017736 6.61724 0.00000 0.33662 0.000003 -0.000000 -0.017736 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8662812043 eV energy without entropy= -690.8662812043 energy(sigma->0) = -690.86628120 d Force = 0.6783049E-03[ 0.174E-03, 0.118E-02] d Energy = 0.6323536E-03 0.460E-04 d Force =-0.3795049E+00[-0.382E+00,-0.377E+00] d Ewald =-0.9752224E+00 0.596E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.5962763E-02 (-0.7572559E-01) number of electron 559.9999974 magnetization augmentation part 35.0686059 magnetization free energy = -0.677488922727E+03 energy without entropy= -0.677488922727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1365696E-02 (-0.1812633E-02) number of electron 559.9999974 magnetization augmentation part 35.0597831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9216 0.9216 free energy = -0.677490288424E+03 energy without entropy= -0.677490288424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1100963E-03 (-0.3690150E-04) number of electron 559.9999974 magnetization augmentation part 35.0581185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 1.0772 1.7906 free energy = -0.677490178327E+03 energy without entropy= -0.677490178327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1519972E-04 (-0.2751749E-04) number of electron 559.9999974 magnetization augmentation part 35.0590675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.1355 0.9732 0.9732 free energy = -0.677490163128E+03 energy without entropy= -0.677490163128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) 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22.13146 3.10724 2.81674 0.005078 0.027372 -0.018294 15.99357 3.10724 6.61292 -0.005078 0.027372 0.018294 6.27377 4.77436 6.56574 -0.005078 -0.027372 0.018294 12.41166 4.77436 2.76956 0.005078 -0.027372 -0.018294 13.03449 0.00000 7.72281 -0.010439 0.000000 -0.011364 5.65094 0.00000 1.61249 0.010439 0.000000 0.011364 12.06606 0.00000 8.99602 -0.000419 0.000000 -0.003787 6.61937 0.00000 0.33928 0.000419 -0.000000 0.003787 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8690549229 eV energy without entropy= -690.8690549229 energy(sigma->0) = -690.86905492 d Force = 0.2659660E-02[ 0.198E-02, 0.334E-02] d Energy = 0.2773719E-02-0.114E-03 d Force =-0.2351815E+01[-0.236E+01,-0.235E+01] d Ewald =-0.4237149E+01 0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002774 1 .order -0.002753 -0.003496 -0.002009 (g-gl).g = 0.805E-02 g.g = 0.933E-02 gl.gl = 0.176E-01 g(Force) = 0.875E-02 g(Stress)= 0.579E-03 ortho = 0.665E-03 gamma = 0.45844 trial = 0.36304 opt step = 0.85356 (harmonic = 0.85356) maximal distance =0.00724099 next E = -690.870392 (d E = -0.00411) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.5113315E-02 (-0.1381660E+00) number of electron 559.9999972 magnetization augmentation part 35.0656328 magnetization free energy = -0.677495276443E+03 energy without entropy= -0.677495276443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2489114E-02 (-0.3298916E-02) number of electron 559.9999972 magnetization augmentation part 35.0538002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 0.9257 free energy = -0.677497765557E+03 energy without entropy= -0.677497765557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2029514E-03 (-0.6674674E-04) number of electron 559.9999972 magnetization augmentation part 35.0515339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 1.0794 1.7950 free energy = -0.677497562606E+03 energy without entropy= -0.677497562606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2717882E-04 (-0.4966490E-04) number of electron 559.9999972 magnetization augmentation part 35.0528425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 2.1479 0.9737 0.9737 free energy = -0.677497535427E+03 energy without entropy= -0.677497535427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) : 0.5269176E-06 (-0.7333064E-05) number of electron 559.9999972 magnetization augmentation part 35.0528425 magnetization free energy = -0.677497534900E+03 energy without entropy= -0.677497534900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6975 2 -34.6975 3 -34.5968 4 -34.5968 5 -34.4389 6 -34.4390 7 -34.4389 8 -34.4390 9 -38.0879 10 -38.6239 11 -38.2959 12 -38.2959 13 -38.4653 14 -38.4653 15 -38.4653 16 -38.4653 17 -94.6036 18 -94.6036 19 -94.6036 20 -94.6036 21 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0.019288 0.004022 0.003159 13.09773 5.20711 0.15583 -0.019288 0.004022 -0.003159 0.67314 0.00000 1.96133 0.079853 -0.000000 0.003083 18.01614 0.00000 7.37540 -0.079853 -0.000000 -0.003083 9.85363 0.00000 6.62760 0.036444 -0.000000 -0.028160 8.83564 0.00000 2.70914 -0.036444 -0.000000 0.028160 3.51665 2.76630 6.04852 -0.050726 -0.067694 0.002001 15.17262 2.76630 3.28822 0.050726 -0.067694 -0.002001 24.89413 5.11654 3.33599 0.050726 0.067694 -0.002001 13.23816 5.11654 6.09629 -0.050726 0.067694 0.002001 20.01949 5.64273 1.40625 0.025414 -0.007216 0.040897 18.11280 5.64273 8.02603 -0.025414 -0.007216 -0.040897 8.39129 2.24011 7.97826 -0.025414 0.007216 -0.040897 10.29798 2.24011 1.35848 0.025414 0.007216 0.040897 19.56060 2.27194 6.11646 0.059995 -0.050615 0.068521 18.57169 2.27194 3.31583 -0.059995 -0.050615 -0.068521 8.85018 5.61090 3.26805 -0.059995 0.050615 -0.068521 9.83909 5.61090 6.06868 0.059995 0.050615 0.068521 3.55308 2.91128 3.16637 -0.005260 -0.013209 -0.027658 15.13619 2.91128 6.17036 0.005260 -0.013209 0.027658 24.85770 4.97156 6.21814 0.005260 0.013209 0.027658 13.27459 4.97156 3.21415 -0.005260 0.013209 -0.027658 12.08522 0.00000 8.01055 -0.014263 -0.000000 -0.005998 6.60405 0.00000 1.32619 0.014263 -0.000000 0.005998 1.63076 0.00000 2.19023 -0.061759 -0.000000 -0.038625 17.05851 0.00000 7.14651 0.061759 -0.000000 0.038625 0.19171 0.00000 2.80484 -0.015030 -0.000000 0.037800 18.49756 0.00000 6.53189 0.015030 -0.000000 -0.037800 10.72970 0.00000 7.09608 -0.036457 -0.000000 -0.007141 7.95957 0.00000 2.24066 0.036457 -0.000000 0.007141 9.18269 0.00000 7.32671 -0.065216 -0.000000 0.019187 9.50658 0.00000 2.01003 0.065216 -0.000000 -0.019187 4.18468 2.43328 6.72720 -0.048868 -0.004241 -0.010117 14.50459 2.43328 2.60954 0.048868 -0.004241 0.010117 24.22610 5.44956 2.65731 0.048868 0.004241 0.010117 13.90619 5.44956 6.77497 -0.048868 0.004241 -0.010117 3.01448 1.95608 5.77289 0.034323 0.039100 -0.007208 15.67479 1.95608 3.56385 -0.034323 0.039100 0.007208 25.39631 5.92676 3.61162 -0.034323 -0.039100 0.007208 12.73599 5.92676 5.82066 0.034323 -0.039100 -0.007208 20.35620 5.26997 0.55584 0.008067 -0.002544 0.014144 17.77609 5.26997 8.87644 -0.008067 -0.002544 -0.014144 8.05458 2.61287 8.82867 -0.008067 0.002544 -0.014144 10.63469 2.61287 0.50807 0.008067 0.002544 0.014144 20.85704 5.98612 1.81034 -0.034889 -0.001188 0.013866 17.27525 5.98612 7.62194 0.034889 -0.001188 -0.013866 7.55374 1.89672 7.57417 0.034889 0.001188 -0.013866 11.13553 1.89672 1.76257 -0.034889 0.001188 0.013866 20.10438 2.41037 5.31421 -0.020304 0.028966 0.001447 18.02791 2.41037 4.11807 0.020304 0.028966 -0.001447 8.30640 5.47247 4.07030 0.020304 -0.028966 -0.001447 10.38287 5.47247 5.26644 -0.020304 -0.028966 0.001447 20.06492 1.67762 6.71336 -0.054657 0.065470 -0.071414 18.06737 1.67762 2.71893 0.054657 0.065470 0.071414 8.34586 6.20522 2.67115 0.054657 -0.065470 0.071414 10.34341 6.20522 6.66558 -0.054657 -0.065470 -0.071414 3.64893 1.93020 3.07613 -0.007279 0.017174 -0.006695 15.04034 1.93020 6.26060 0.007279 0.017174 0.006695 24.76185 5.95264 6.30838 0.007279 -0.017174 0.006695 13.37044 5.95264 3.12391 -0.007279 -0.017174 -0.006695 22.13567 3.10874 2.81814 0.019875 0.023500 -0.012696 15.99662 3.10874 6.61415 -0.019875 0.023500 0.012696 6.27511 4.77410 6.56637 -0.019875 -0.023500 0.012696 12.41416 4.77410 2.77036 0.019875 -0.023500 -0.012696 13.03510 0.00000 7.72038 -0.018667 -0.000000 -0.010958 5.65417 0.00000 1.61635 0.018667 -0.000000 0.010958 12.06702 0.00000 8.99387 -0.001098 -0.000000 -0.032983 6.62225 0.00000 0.34287 0.001098 -0.000000 0.032983 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8704250798 eV energy without entropy= -690.8704250798 energy(sigma->0) = -690.87042508 d Force = 0.1421312E-02[ 0.167E-03, 0.268E-02] d Energy = 0.1370157E-02 0.512E-04 d Force =-0.3190687E+01[-0.320E+01,-0.318E+01] d Ewald =-0.5736715E+01 0.255E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.3278339E-02 (-0.3601058E-01) number of electron 559.9999970 magnetization augmentation part 35.0591109 magnetization free energy = -0.677500813766E+03 energy without entropy= -0.677500813766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.6819954E-03 (-0.8662620E-03) number of electron 559.9999970 magnetization augmentation part 35.0547146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 0.8720 free energy = -0.677501495761E+03 energy without entropy= -0.677501495761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3861942E-04 (-0.1572227E-04) number of electron 559.9999970 magnetization augmentation part 35.0543345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 1.0278 1.9355 free energy = -0.677501457142E+03 energy without entropy= -0.677501457142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.5686139E-05 (-0.1474167E-04) number of electron 559.9999970 magnetization augmentation part 35.0552094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 2.1687 0.9741 0.7925 free energy = -0.677501451455E+03 energy without entropy= -0.677501451455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) : 0.9889191E-06 (-0.2258092E-05) number of electron 559.9999970 magnetization augmentation part 35.0552094 magnetization free energy = -0.677501450467E+03 energy without entropy= -0.677501450467E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7001 2 -34.7001 3 -34.5963 4 -34.5963 5 -34.4411 6 -34.4411 7 -34.4411 8 -34.4411 9 -38.0874 10 -38.6230 11 -38.3000 12 -38.3000 13 -38.4647 14 -38.4647 15 -38.4647 16 -38.4647 17 -94.6031 18 -94.6031 19 -94.6031 20 -94.6031 21 -94.5272 22 -94.5272 23 -94.5272 24 -94.5272 25 -93.5636 26 -93.5636 27 -93.0045 28 -93.0045 29 -92.8862 30 -92.8862 31 -92.8862 32 -92.8862 33 -74.2514 34 -74.2514 35 -74.2514 36 -74.2514 37 -74.2564 38 -74.2564 39 -74.2564 40 -74.2564 41 -74.1306 42 -74.1306 43 -74.1306 44 -74.1306 45 -74.1623 46 -74.1623 47 -74.1623 48 -74.1623 49 -74.2624 50 -74.2624 51 -74.2624 52 -74.2624 53 -74.1871 54 -74.1871 55 -74.1871 56 -74.1871 57 -74.2660 58 -74.2660 59 -74.2660 60 -74.2660 61 -73.8911 62 -73.8911 63 -73.8911 64 -73.8911 65 -74.7286 66 -74.7286 67 -74.0148 68 -74.0148 69 -74.5742 70 -74.5742 71 -74.5742 72 -74.5742 73 -74.4689 74 -74.4690 75 -74.4689 76 -74.4690 77 -74.9151 78 -74.9151 79 -74.9151 80 -74.9151 81 -74.6047 82 -74.6047 83 -74.6047 84 -74.6047 85 -74.6136 86 -74.6136 87 -38.2038 88 -38.2038 89 -38.6116 90 -38.6116 91 -37.3132 92 -37.3132 93 -38.0550 94 -38.0550 95 -37.6748 96 -37.6748 97 -37.6748 98 -37.6748 99 -38.0825 100 -38.0825 101 -38.0825 102 -38.0825 103 -38.0265 104 -38.0265 105 -38.0265 106 -38.0265 107 -37.8374 108 -37.8375 109 -37.8374 110 -37.8375 111 -38.4820 112 -38.4822 113 -38.4820 114 -38.4822 115 -38.4512 116 -38.4512 117 -38.4512 118 -38.4512 119 -38.1120 120 -38.1119 121 -38.1120 122 -38.1119 123 -37.8915 124 -37.8914 125 -37.8915 126 -37.8914 127 -38.1585 128 -38.1585 129 -38.1969 130 -38.1969 E-fermi : 0.1977 XC(G=0): -8.9183 alpha+bet : -8.3136 Fermi energy: 0.1977263025 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4441 2.00000 2 -27.4441 2.00000 3 -27.3515 2.00000 4 -27.3515 2.00000 5 -27.1896 2.00000 6 -27.1894 2.00000 7 -27.1832 2.00000 8 -27.1829 2.00000 9 -23.1448 2.00000 10 -23.1337 2.00000 11 -23.0760 2.00000 12 -23.0730 2.00000 13 -23.0235 2.00000 14 -23.0172 2.00000 15 -22.9544 2.00000 16 -22.9493 2.00000 17 -19.6911 2.00000 18 -19.6594 2.00000 19 -19.5748 2.00000 20 -19.5268 2.00000 21 -19.4284 2.00000 22 -19.4159 2.00000 23 -19.4071 2.00000 24 -19.3741 2.00000 25 -19.3691 2.00000 26 -19.3494 2.00000 27 -19.3319 2.00000 28 -19.3237 2.00000 29 -19.3150 2.00000 30 -19.3083 2.00000 31 -19.1946 2.00000 32 -19.1918 2.00000 33 -19.1597 2.00000 34 -19.1595 2.00000 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-0.008780 22.13761 3.10957 2.81822 0.020464 0.022096 -0.012810 15.99767 3.10957 6.61438 -0.020464 0.022096 0.012810 6.27542 4.77366 6.56652 -0.020464 -0.022096 0.012810 12.41536 4.77366 2.77036 0.020464 -0.022096 -0.012810 13.03494 0.00000 7.71864 -0.021882 0.000000 -0.011254 5.65584 0.00000 1.61824 0.021882 -0.000000 0.011254 12.06715 0.00000 8.99210 -0.001693 0.000000 -0.038919 6.62363 0.00000 0.34478 0.001693 0.000000 0.038919 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8723858680 eV energy without entropy= -690.8723858680 energy(sigma->0) = -690.87238587 d Force = 0.2001259E-02[ 0.174E-02, 0.226E-02] d Energy = 0.1960788E-02 0.405E-04 d Force =-0.3635013E+01[-0.364E+01,-0.363E+01] d Ewald =-0.4466189E+01 0.831E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001961 1 .order -0.001957 -0.002206 -0.001708 (g-gl).g = 0.158E-01 g.g = 0.150E-01 gl.gl = 0.933E-02 g(Force) = 0.147E-01 g(Stress)= 0.301E-03 ortho =-0.462E-04 gamma = 1.69501 trial = 0.14742 opt step = 0.58968 (harmonic = 0.65334) maximal distance =0.00803404 next E = -690.875314 (d E = -0.00489) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3281291E-02 (-0.3242267E+00) number of electron 559.9999966 magnetization augmentation part 35.0733058 magnetization free energy = -0.677504732747E+03 energy without entropy= -0.677504732747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.6010112E-02 (-0.7701656E-02) number of electron 559.9999966 magnetization augmentation part 35.0595818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8663 0.8663 free energy = -0.677510742859E+03 energy without entropy= -0.677510742859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3639525E-03 (-0.1425751E-03) number of electron 559.9999966 magnetization augmentation part 35.0577808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 1.0352 1.8899 free energy = -0.677510378906E+03 energy without entropy= -0.677510378906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6002063E-04 (-0.1285638E-03) number of electron 559.9999966 magnetization augmentation part 35.0600772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.1480 0.9805 0.7909 free energy = -0.677510318885E+03 energy without entropy= -0.677510318885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.2391833E-05 (-0.2009138E-04) number of electron 559.9999966 magnetization augmentation part 35.0601183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 2.4124 0.8337 0.9476 0.9476 free energy = -0.677510321277E+03 energy without entropy= -0.677510321277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.5016562E-05 (-0.6106148E-05) number of electron 559.9999966 magnetization augmentation part 35.0601183 magnetization free energy = -0.677510316261E+03 energy without entropy= -0.677510316261E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7061 2 -34.7061 3 -34.5937 4 -34.5937 5 -34.4471 6 -34.4471 7 -34.4471 8 -34.4471 9 -38.0878 10 -38.6193 11 -38.3128 12 -38.3128 13 -38.4641 14 -38.4641 15 -38.4641 16 -38.4641 17 -94.6030 18 -94.6030 19 -94.6030 20 -94.6030 21 -94.5236 22 -94.5236 23 -94.5236 24 -94.5236 25 -93.5642 26 -93.5642 27 -93.0057 28 -93.0057 29 -92.8915 30 -92.8915 31 -92.8915 32 -92.8915 33 -74.2460 34 -74.2460 35 -74.2460 36 -74.2460 37 -74.2560 38 -74.2560 39 -74.2560 40 -74.2560 41 -74.1356 42 -74.1356 43 -74.1356 44 -74.1356 45 -74.1559 46 -74.1559 47 -74.1559 48 -74.1559 49 -74.2591 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7.6275 0.00000 295 7.6828 0.00000 296 7.6884 0.00000 297 7.7539 0.00000 298 7.8324 0.00000 299 7.9704 0.00000 300 7.9966 0.00000 301 8.0071 0.00000 302 8.0422 0.00000 303 8.0825 0.00000 304 8.1865 0.00000 305 8.2330 0.00000 306 8.2706 0.00000 307 8.2945 0.00000 308 8.3038 0.00000 309 8.3447 0.00000 310 8.3906 0.00000 311 8.4427 0.00000 312 8.4837 0.00000 313 8.4841 0.00000 314 8.4848 0.00000 315 8.4955 0.00000 316 8.5229 0.00000 317 8.5449 0.00000 318 8.5520 0.00000 319 8.5764 0.00000 320 8.6105 0.00000 321 8.6488 0.00000 322 8.7077 0.00000 323 8.8003 0.00000 324 8.8326 0.00000 325 8.8441 0.00000 326 8.8724 0.00000 327 8.9165 0.00000 328 8.9435 0.00000 329 9.0038 0.00000 330 9.0059 0.00000 331 9.0511 0.00000 332 9.0585 0.00000 333 9.0716 0.00000 334 9.0908 0.00000 335 9.2047 0.00000 336 9.2113 0.00000 337 9.2225 0.00000 338 9.2425 0.00000 339 9.3338 0.00000 340 9.3506 0.00000 341 9.3841 0.00000 342 9.3978 0.00000 343 9.4479 0.00000 344 9.4498 0.00000 345 9.4502 0.00000 346 9.4907 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4.77232 6.56697 -0.022111 -0.017786 0.013141 12.41894 4.77232 2.77035 0.022111 -0.017786 -0.013141 13.03446 0.00000 7.71340 -0.031398 -0.000000 -0.012195 5.66085 0.00000 1.62392 0.031398 -0.000000 0.012195 12.06753 0.00000 8.98680 -0.003391 -0.000000 -0.057402 6.62777 0.00000 0.35052 0.003391 -0.000000 0.057402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8753614228 eV energy without entropy= -690.8753614228 energy(sigma->0) = -690.87536142 d Force = 0.2954113E-02[ 0.675E-03, 0.523E-02] d Energy = 0.2975555E-02-0.214E-04 d Force =-0.1092457E+02[-0.109E+02,-0.109E+02] d Ewald =-0.1341516E+02 0.249E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1925236E-02 (-0.2562012E-01) number of electron 559.9999966 magnetization augmentation part 35.0651945 magnetization free energy = -0.677512246513E+03 energy without entropy= -0.677512246513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.5387387E-03 (-0.6770897E-03) number of electron 559.9999966 magnetization augmentation part 35.0634920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9668 0.9668 free energy = -0.677512785252E+03 energy without entropy= -0.677512785252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4212984E-04 (-0.1669802E-04) number of electron 559.9999966 magnetization augmentation part 35.0627786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 1.0743 1.9257 free energy = -0.677512743122E+03 energy without entropy= -0.677512743122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.7489820E-05 (-0.9619363E-05) number of electron 559.9999966 magnetization augmentation part 35.0627786 magnetization free energy = -0.677512735632E+03 energy without entropy= -0.677512735632E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7071 2 -34.7071 3 -34.5910 4 -34.5910 5 -34.4470 6 -34.4470 7 -34.4470 8 -34.4470 9 -38.0907 10 -38.6169 11 -38.3154 12 -38.3154 13 -38.4655 14 -38.4655 15 -38.4655 16 -38.4655 17 -94.6026 18 -94.6026 19 -94.6026 20 -94.6026 21 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0.186E+02 0.703E+01 0.847E-21 -.237E+01 0.686E-03 0.198E-06 -.247E-04 0.122E+02 -.144E-05 -.761E+02 -.126E+02 -.112E-11 0.842E+02 0.353E+00 0.000E+00 -.804E+01 -.619E-03 0.181E-06 -.335E-03 -.122E+02 0.144E-05 0.761E+02 0.126E+02 0.112E-11 -.842E+02 -.353E+00 0.000E+00 0.804E+01 0.619E-03 -.181E-06 0.335E-03 ----------------------------------------------------------------------------------------------- -.130E-09 -.676E-10 0.108E-09 -.135E-12 0.785E-12 -.128E-12 0.169E-13 0.355E-14 -.533E-14 0.985E-11 -.387E-11 0.238E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26138 0.00000 4.07099 0.013387 0.000000 -0.028606 5.43531 0.00000 5.26634 -0.013387 0.000000 0.028606 3.02446 0.00000 8.51723 -0.001196 0.000000 0.004297 15.67223 0.00000 0.82010 0.001196 0.000000 -0.004297 22.61633 4.97714 7.91606 -0.005834 -0.007263 0.001746 15.53059 4.97714 1.51784 0.005834 -0.007263 -0.001746 5.80547 2.90739 1.46956 0.005834 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6.50866 4.23558 0.003619 0.028377 -0.011072 17.63162 6.50866 5.19832 -0.003619 0.028377 0.011072 7.90651 1.37587 5.15003 -0.003619 -0.028377 0.011072 10.79018 1.37587 4.18730 0.003619 -0.028377 -0.011072 20.10458 1.42189 8.83168 -0.020495 -0.001175 0.001006 18.04233 1.42189 0.60222 0.020495 -0.001175 -0.001006 8.31722 6.46264 0.55394 0.020495 0.001175 -0.001006 10.37947 6.46264 8.78339 -0.020495 0.001175 0.001006 20.82988 2.83105 1.59413 0.004920 -0.013478 0.028398 17.31704 2.83105 7.83977 -0.004920 -0.013478 -0.028398 7.59192 5.05348 7.79148 -0.004920 0.013478 -0.028398 11.10476 5.05348 1.54585 0.004920 0.013478 0.028398 22.44533 5.31785 4.97859 -0.005852 -0.004310 0.007258 15.70159 5.31785 4.45531 0.005852 -0.004310 -0.007258 5.97648 2.56668 4.40702 0.005852 0.004310 -0.007258 12.72021 2.56668 4.93031 -0.005852 0.004310 0.007258 3.37583 2.67738 0.10589 0.028731 -0.016692 0.005666 15.32086 2.67738 9.23144 -0.028731 -0.016692 -0.005666 25.04597 5.20715 9.27973 -0.028731 0.016692 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1.93173 6.25908 0.008002 -0.000690 0.015485 24.77412 5.95279 6.30737 0.008002 0.000690 0.015485 13.37280 5.95279 3.12653 -0.008002 0.000690 -0.015485 22.14533 3.11283 2.81851 0.012169 0.019464 -0.018238 16.00158 3.11283 6.61539 -0.012169 0.019464 0.018238 6.27647 4.77169 6.56710 -0.012169 -0.019464 0.018238 12.42022 4.77169 2.77023 0.012169 -0.019464 -0.018238 13.03419 0.00000 7.71189 -0.014716 0.000000 -0.014413 5.66250 0.00000 1.62544 0.014716 0.000000 0.014413 12.06779 0.00000 8.98471 -0.001424 0.000000 -0.016948 6.62889 0.00000 0.35262 0.001424 0.000000 0.016948 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8773034247 eV energy without entropy= -690.8773034247 energy(sigma->0) = -690.87730342 d Force = 0.1870932E-02[ 0.134E-02, 0.240E-02] d Energy = 0.1942002E-02-0.711E-04 d Force =-0.2315462E+01[-0.232E+01,-0.231E+01] d Ewald =-0.2596939E+01 0.281E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001942 1 .order -0.001881 -0.002417 -0.001346 (g-gl).g = 0.688E-02 g.g = 0.955E-02 gl.gl = 0.150E-01 g(Force) = 0.948E-02 g(Stress)= 0.678E-04 ortho = 0.153E-02 gamma = 0.45751 trial = 0.23587 opt step = 0.42054 (harmonic = 0.53239) maximal distance =0.00358049 next E = -690.877859 (d E = -0.00250) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.8958848E-03 (-0.1570531E-01) number of electron 559.9999965 magnetization augmentation part 35.0672226 magnetization free energy = -0.677513639007E+03 energy without entropy= -0.677513639007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.3244481E-03 (-0.4148597E-03) number of electron 559.9999965 magnetization augmentation part 35.0658508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 0.9804 free energy = -0.677513963455E+03 energy without entropy= -0.677513963455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2635232E-04 (-0.1037640E-04) number of electron 559.9999965 magnetization augmentation part 35.0653232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 1.0676 1.9352 free energy = -0.677513937102E+03 energy without entropy= -0.677513937102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.4786780E-05 (-0.6095949E-05) number of electron 559.9999965 magnetization augmentation part 35.0653232 magnetization free energy = -0.677513932316E+03 energy without entropy= -0.677513932316E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7071 2 -34.7071 3 -34.5880 4 -34.5880 5 -34.4461 6 -34.4461 7 -34.4461 8 -34.4461 9 -38.0941 10 -38.6156 11 -38.3170 12 -38.3170 13 -38.4673 14 -38.4673 15 -38.4673 16 -38.4673 17 -94.6027 18 -94.6027 19 -94.6027 20 -94.6027 21 -94.5282 22 -94.5282 23 -94.5282 24 -94.5282 25 -93.5635 26 -93.5635 27 -93.0028 28 -93.0028 29 -92.8873 30 -92.8873 31 -92.8873 32 -92.8873 33 -74.2484 34 -74.2484 35 -74.2484 36 -74.2484 37 -74.2625 38 -74.2625 39 -74.2625 40 -74.2625 41 -74.1364 42 -74.1364 43 -74.1364 44 -74.1364 45 -74.1608 46 -74.1608 47 -74.1608 48 -74.1608 49 -74.2595 50 -74.2595 51 -74.2595 52 -74.2595 53 -74.1916 54 -74.1916 55 -74.1916 56 -74.1916 57 -74.2649 58 -74.2649 59 -74.2649 60 -74.2649 61 -73.8911 62 -73.8912 63 -73.8911 64 -73.8912 65 -74.7308 66 -74.7308 67 -74.0149 68 -74.0149 69 -74.5864 70 -74.5864 71 -74.5864 72 -74.5864 73 -74.4740 74 -74.4740 75 -74.4740 76 -74.4740 77 -74.9231 78 -74.9231 79 -74.9231 80 -74.9231 81 -74.6185 82 -74.6185 83 -74.6185 84 -74.6185 85 -74.6316 86 -74.6316 87 -38.2231 88 -38.2231 89 -38.6122 90 -38.6122 91 -37.3168 92 -37.3168 93 -38.0454 94 -38.0454 95 -37.6917 96 -37.6918 97 -37.6917 98 -37.6918 99 -38.1135 100 -38.1135 101 -38.1135 102 -38.1135 103 -38.0287 104 -38.0288 105 -38.0287 106 -38.0288 107 -37.8515 108 -37.8515 109 -37.8515 110 -37.8515 111 -38.4997 112 -38.4999 113 -38.4997 114 -38.4999 115 -38.4837 116 -38.4837 117 -38.4837 118 -38.4837 119 -38.1227 120 -38.1226 121 -38.1227 122 -38.1226 123 -37.9115 124 -37.9114 125 -37.9115 126 -37.9114 127 -38.1773 128 -38.1773 129 -38.2261 130 -38.2261 E-fermi : 0.1928 XC(G=0): -8.9152 alpha+bet : -8.3098 Fermi energy: 0.1927780041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-.158E-12 0.774E-14 0.242E-12 -.533E-14 0.142E-13 0.107E-13 -.636E-11 0.902E-11 0.709E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26228 0.00000 4.07092 0.013632 -0.000000 -0.029011 5.43548 0.00000 5.26642 -0.013632 -0.000000 0.029011 3.02407 0.00000 8.51755 -0.000302 -0.000000 0.003633 15.67370 0.00000 0.81979 0.000302 -0.000000 -0.003633 22.61779 4.97707 7.91581 -0.006422 -0.007528 0.002187 15.53121 4.97707 1.51834 0.006422 -0.007528 -0.002187 5.80559 2.90756 1.46993 0.006422 0.007528 -0.002187 12.89218 2.90756 7.86741 -0.006422 0.007528 0.002187 9.34888 0.00000 4.66867 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.48608 3.94231 4.64447 -0.000000 -0.000000 0.000000 14.21169 3.94231 4.69287 0.000000 -0.000000 0.000000 19.29400 3.99438 2.41461 -0.016906 -0.013091 0.006294 18.85500 3.99438 7.01954 0.016906 -0.013091 -0.006294 9.12939 3.89024 6.97114 0.016906 0.013091 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0.007093 0.003389 0.023684 8.32101 4.04020 0.74172 0.007093 -0.003389 0.023684 10.37676 4.04020 8.59562 -0.007093 -0.003389 -0.023684 20.55403 4.09323 4.03184 -0.013320 -0.014029 0.006387 17.59497 4.09323 5.40231 0.013320 -0.014029 -0.006387 7.86935 3.79140 5.35391 0.013320 0.014029 -0.006387 10.82842 3.79140 3.98343 -0.013320 0.014029 0.006387 20.39290 5.09863 6.22434 -0.006131 -0.025300 0.002161 17.75610 5.09863 3.20981 0.006131 -0.025300 -0.002161 8.03049 2.78599 3.16141 0.006131 0.025300 -0.002161 10.66728 2.78599 6.17594 -0.006131 0.025300 0.002161 20.51668 6.50869 4.23570 -0.005289 0.043339 -0.019201 17.63232 6.50869 5.19845 0.005289 0.043339 0.019201 7.90671 1.37594 5.15004 0.005289 -0.043339 0.019201 10.79106 1.37594 4.18730 -0.005289 -0.043339 -0.019201 20.10550 1.42164 8.83162 -0.015723 0.011817 0.004840 18.04350 1.42164 0.60253 0.015723 0.011817 -0.004840 8.31788 6.46298 0.55413 0.015723 -0.011817 -0.004840 10.37989 6.46298 8.78322 -0.015723 -0.011817 0.004840 20.83089 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13.24171 5.11975 6.09411 -0.020114 -0.014731 -0.002015 20.03766 5.63808 1.40593 -0.014896 0.009734 0.017730 18.11134 5.63808 8.02822 0.014896 0.009734 -0.017730 8.38572 2.24654 7.97981 0.014896 -0.009734 -0.017730 10.31205 2.24654 1.35753 -0.014896 -0.009734 0.017730 19.56900 2.27564 6.11590 -0.014664 0.021274 0.016595 18.58000 2.27564 3.31825 0.014664 0.021274 -0.016595 8.85438 5.60898 3.26985 0.014664 -0.021274 -0.016595 9.84338 5.60898 6.06750 -0.014664 -0.021274 0.016595 3.55633 2.91367 3.16267 0.010077 0.002927 0.000803 15.14143 2.91367 6.17467 -0.010077 0.002927 -0.000803 24.86705 4.97096 6.22307 -0.010077 -0.002927 -0.000803 13.28195 4.97096 3.21107 0.010077 -0.002927 0.000803 12.08456 0.00000 8.00085 0.004025 -0.000000 -0.030862 6.61321 0.00000 1.33650 -0.004025 -0.000000 0.030862 1.62786 0.00000 2.18988 0.007124 -0.000000 -0.005575 17.06991 0.00000 7.14747 -0.007124 -0.000000 0.005575 0.18673 0.00000 2.80231 0.006316 -0.000000 0.026206 18.51104 0.00000 6.53504 -0.006316 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7.58039 0.002344 -0.007917 -0.035038 11.14979 1.90107 1.75696 -0.002344 -0.007917 0.035038 20.10700 2.41752 5.31136 -0.001396 0.042401 -0.038388 18.04200 2.41752 4.12279 0.001396 0.042401 0.038388 8.31639 5.46711 4.07439 0.001396 -0.042401 0.038388 10.38138 5.46711 5.26296 -0.001396 -0.042401 -0.038388 20.07906 1.68278 6.70436 0.002576 -0.018962 0.017702 18.06994 1.68278 2.72979 -0.002576 -0.018962 -0.017702 8.34432 6.20185 2.68139 -0.002576 0.018962 -0.017702 10.35344 6.20185 6.65596 0.002576 0.018962 0.017702 3.64753 1.93182 3.07836 -0.008866 0.006068 -0.016109 15.05024 1.93182 6.25899 0.008866 0.006068 0.016109 24.77586 5.95281 6.30739 0.008866 -0.006068 0.016109 13.37314 5.95281 3.12676 -0.008866 -0.006068 -0.016109 22.14684 3.11342 2.81854 0.004617 0.020868 -0.022324 16.00216 3.11342 6.61561 -0.004617 0.020868 0.022324 6.27655 4.77120 6.56721 -0.004617 -0.020868 0.022324 12.42122 4.77120 2.77013 0.004617 -0.020868 -0.022324 13.03398 0.00000 7.71070 -0.001800 -0.000000 -0.016221 5.66379 0.00000 1.62664 0.001800 -0.000000 0.016221 12.06800 0.00000 8.98308 0.000190 -0.000000 0.014731 6.62977 0.00000 0.35426 -0.000190 -0.000000 -0.014731 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8781239083 eV energy without entropy= -690.8781239083 energy(sigma->0) = -690.87812391 d Force = 0.7563782E-03[ 0.463E-03, 0.105E-02] d Energy = 0.8204836E-03-0.641E-04 d Force =-0.1817714E+01[-0.182E+01,-0.182E+01] d Ewald =-0.2038141E+01 0.220E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.6141570E-03 (-0.6269512E-01) number of electron 559.9999965 magnetization augmentation part 35.0739040 magnetization free energy = -0.677513322945E+03 energy without entropy= -0.677513322945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.1292524E-02 (-0.1640600E-02) number of electron 559.9999965 magnetization augmentation part 35.0712064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 0.9693 free energy = -0.677514615469E+03 energy without entropy= -0.677514615469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1068910E-03 (-0.4093754E-04) number of electron 559.9999965 magnetization augmentation part 35.0700399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 1.0710 1.9263 free energy = -0.677514508578E+03 energy without entropy= -0.677514508578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1935858E-04 (-0.2406743E-04) number of electron 559.9999965 magnetization augmentation part 35.0705500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 2.2921 0.9775 0.9775 free energy = -0.677514489220E+03 energy without entropy= -0.677514489220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.5254187E-06 (-0.3819458E-05) number of electron 559.9999965 magnetization augmentation part 35.0705500 magnetization free energy = -0.677514488694E+03 energy without entropy= -0.677514488694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7070 2 -34.7070 3 -34.5823 4 -34.5823 5 -34.4441 6 -34.4441 7 -34.4441 8 -34.4441 9 -38.1006 10 -38.6135 11 -38.3201 12 -38.3201 13 -38.4711 14 -38.4711 15 -38.4711 16 -38.4711 17 -94.6025 18 -94.6025 19 -94.6025 20 -94.6025 21 -94.5314 22 -94.5313 23 -94.5314 24 -94.5313 25 -93.5624 26 -93.5624 27 -92.9997 28 -92.9997 29 -92.8831 30 -92.8831 31 -92.8831 32 -92.8831 33 -74.2524 34 -74.2524 35 -74.2524 36 -74.2524 37 -74.2687 38 -74.2687 39 -74.2687 40 -74.2687 41 -74.1372 42 -74.1372 43 -74.1372 44 -74.1372 45 -74.1657 46 -74.1656 47 -74.1657 48 -74.1656 49 -74.2607 50 -74.2607 51 -74.2607 52 -74.2607 53 -74.1996 54 -74.1996 55 -74.1996 56 -74.1996 57 -74.2567 58 -74.2567 59 -74.2567 60 -74.2567 61 -73.8863 62 -73.8863 63 -73.8863 64 -73.8863 65 -74.7322 66 -74.7322 67 -74.0211 68 -74.0211 69 -74.5891 70 -74.5891 71 -74.5891 72 -74.5891 73 -74.4785 74 -74.4785 75 -74.4785 76 -74.4785 77 -74.9262 78 -74.9262 79 -74.9262 80 -74.9262 81 -74.6210 82 -74.6210 83 -74.6210 84 -74.6210 85 -74.6360 86 -74.6360 87 -38.2250 88 -38.2250 89 -38.6221 90 -38.6221 91 -37.3285 92 -37.3285 93 -38.0493 94 -38.0493 95 -37.7052 96 -37.7053 97 -37.7052 98 -37.7053 99 -38.1252 100 -38.1252 101 -38.1252 102 -38.1252 103 -38.0412 104 -38.0413 105 -38.0412 106 -38.0413 107 -37.8614 108 -37.8613 109 -37.8614 110 -37.8613 111 -38.5188 112 -38.5189 113 -38.5188 114 -38.5189 115 -38.4892 116 -38.4892 117 -38.4892 118 -38.4892 119 -38.1201 120 -38.1199 121 -38.1201 122 -38.1199 123 -37.9216 124 -37.9215 125 -37.9216 126 -37.9215 127 -38.1883 128 -38.1883 129 -38.2468 130 -38.2468 E-fermi : 0.1915 XC(G=0): -8.9145 alpha+bet : -8.3091 Fermi energy: 0.1914939324 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4504 2.00000 2 -27.4504 2.00000 3 -27.3382 2.00000 4 -27.3381 2.00000 5 -27.1926 2.00000 6 -27.1924 2.00000 7 -27.1862 2.00000 8 -27.1860 2.00000 9 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18.04590 2.41948 4.12361 -0.036017 0.049004 0.089288 8.31927 5.46534 4.07497 -0.036017 -0.049004 0.089288 10.38065 5.46534 5.26240 0.036017 -0.049004 -0.089288 20.08237 1.68371 6.70257 0.009318 -0.026744 0.022585 18.07080 1.68371 2.73208 -0.009318 -0.026744 -0.022585 8.34418 6.20111 2.68344 -0.009318 0.026744 -0.022585 10.35575 6.20111 6.65393 0.009318 0.026744 0.022585 3.64721 1.93200 3.07858 -0.010560 0.019655 -0.017375 15.05272 1.93200 6.25879 0.010560 0.019655 0.017375 24.77935 5.95283 6.30743 0.010560 -0.019655 0.017375 13.37383 5.95283 3.12722 -0.010560 -0.019655 -0.017375 22.14985 3.11460 2.81859 -0.010541 0.023741 -0.030467 16.00333 3.11460 6.61606 0.010541 0.023741 0.030467 6.27670 4.77023 6.56742 0.010541 -0.023741 0.030467 12.42322 4.77023 2.76995 -0.010541 -0.023741 -0.030467 13.03355 0.00000 7.70834 0.024122 0.000000 -0.019934 5.66638 0.00000 1.62903 -0.024122 0.000000 0.019934 12.06840 0.00000 8.97982 0.003399 0.000000 0.078607 6.63153 0.00000 0.35755 -0.003399 0.000000 -0.078607 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8779213358 eV energy without entropy= -690.8779213358 energy(sigma->0) = -690.87792134 d Force =-0.2275735E-03[-0.138E-02, 0.925E-03] d Energy =-0.2025725E-03-0.250E-04 d Force =-0.3648400E+01[-0.366E+01,-0.364E+01] d Ewald =-0.4089342E+01 0.441E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4706565E-03 (-0.2344849E-01) number of electron 559.9999965 magnetization augmentation part 35.0655799 magnetization free energy = -0.677514018563E+03 energy without entropy= -0.677514018563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.4665146E-03 (-0.6048249E-03) number of electron 559.9999965 magnetization augmentation part 35.0673141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9581 0.9581 free energy = -0.677514485078E+03 energy without entropy= -0.677514485078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4248019E-04 (-0.1589159E-04) number of electron 559.9999965 magnetization augmentation part 35.0680632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 1.0874 1.8823 free energy = -0.677514442598E+03 energy without entropy= -0.677514442598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.6534327E-05 (-0.8997050E-05) number of electron 559.9999965 magnetization augmentation part 35.0680632 magnetization free energy = -0.677514436063E+03 energy without entropy= -0.677514436063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7066 2 -34.7066 3 -34.5843 4 -34.5843 5 -34.4447 6 -34.4447 7 -34.4447 8 -34.4447 9 -38.0982 10 -38.6144 11 -38.3181 12 -38.3181 13 -38.4695 14 -38.4695 15 -38.4695 16 -38.4695 17 -94.6043 18 -94.6043 19 -94.6043 20 -94.6043 21 -94.5283 22 -94.5282 23 -94.5283 24 -94.5282 25 -93.5629 26 -93.5629 27 -93.0017 28 -93.0017 29 -92.8856 30 -92.8856 31 -92.8856 32 -92.8856 33 -74.2516 34 -74.2516 35 -74.2516 36 -74.2516 37 -74.2658 38 -74.2658 39 -74.2658 40 -74.2658 41 -74.1371 42 -74.1371 43 -74.1371 44 -74.1371 45 -74.1644 46 -74.1644 47 -74.1644 48 -74.1644 49 -74.2602 50 -74.2602 51 -74.2602 52 -74.2602 53 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7.6875 0.00000 297 7.7518 0.00000 298 7.8372 0.00000 299 7.9677 0.00000 300 7.9993 0.00000 301 8.0111 0.00000 302 8.0380 0.00000 303 8.0841 0.00000 304 8.1830 0.00000 305 8.2325 0.00000 306 8.2756 0.00000 307 8.2930 0.00000 308 8.3099 0.00000 309 8.3398 0.00000 310 8.3881 0.00000 311 8.4390 0.00000 312 8.4854 0.00000 313 8.4860 0.00000 314 8.4878 0.00000 315 8.4952 0.00000 316 8.5201 0.00000 317 8.5475 0.00000 318 8.5488 0.00000 319 8.5747 0.00000 320 8.6155 0.00000 321 8.6553 0.00000 322 8.7123 0.00000 323 8.8103 0.00000 324 8.8370 0.00000 325 8.8391 0.00000 326 8.8710 0.00000 327 8.9157 0.00000 328 8.9443 0.00000 329 9.0016 0.00000 330 9.0110 0.00000 331 9.0538 0.00000 332 9.0587 0.00000 333 9.0682 0.00000 334 9.0901 0.00000 335 9.2006 0.00000 336 9.2114 0.00000 337 9.2267 0.00000 338 9.2405 0.00000 339 9.3322 0.00000 340 9.3477 0.00000 341 9.3878 0.00000 342 9.4002 0.00000 343 9.4468 0.00000 344 9.4508 0.00000 345 9.4509 0.00000 346 9.4940 0.00000 347 9.5131 0.00000 348 9.5404 0.00000 349 9.5498 0.00000 350 9.5684 0.00000 351 9.6052 0.00000 352 9.6810 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4501 2.00000 2 -27.4501 2.00000 3 -27.3399 2.00000 4 -27.3399 2.00000 5 -27.1930 2.00000 6 -27.1929 2.00000 7 -27.1866 2.00000 8 -27.1864 2.00000 9 -23.1616 2.00000 10 -23.1522 2.00000 11 -23.0944 2.00000 12 -23.0895 2.00000 13 -23.0198 2.00000 14 -23.0129 2.00000 15 -22.9498 2.00000 16 -22.9457 2.00000 17 -19.7159 2.00000 18 -19.6871 2.00000 19 -19.5955 2.00000 20 -19.5524 2.00000 21 -19.4404 2.00000 22 -19.4350 2.00000 23 -19.4148 2.00000 24 -19.4013 2.00000 25 -19.3657 2.00000 26 -19.3599 2.00000 27 -19.3512 2.00000 28 -19.3404 2.00000 29 -19.3368 2.00000 30 -19.3299 2.00000 31 -19.2198 2.00000 32 -19.2186 2.00000 33 -19.1820 2.00000 34 -19.1801 2.00000 35 -19.1547 2.00000 36 -19.1413 2.00000 37 -18.9914 2.00000 38 -18.9366 2.00000 39 -18.9334 2.00000 40 -18.9077 2.00000 41 -18.8975 2.00000 42 -18.8926 2.00000 43 -18.8811 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-0.000928 -0.022076 -0.025729 13.03381 0.00000 7.70979 0.008116 0.000000 -0.017917 5.66480 0.00000 1.62757 -0.008116 0.000000 0.017917 12.06815 0.00000 8.98182 0.001442 0.000000 0.039563 6.63045 0.00000 0.35554 -0.001442 0.000000 -0.039563 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8783343553 eV energy without entropy= -690.8783343553 energy(sigma->0) = -690.87833436 d Force = 0.3478426E-03[-0.149E-03, 0.845E-03] d Energy = 0.4130195E-03-0.652E-04 d Force = 0.2235330E+01[ 0.223E+01, 0.224E+01] d Ewald = 0.2505342E+01-0.270E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2959255E-02 (-0.3018580E-01) number of electron 559.9999963 magnetization augmentation part 35.0703582 magnetization free energy = -0.677517401852E+03 energy without entropy= -0.677517401852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.6140246E-03 (-0.7470218E-03) number of electron 559.9999963 magnetization augmentation part 35.0665554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.677518015877E+03 energy without entropy= -0.677518015877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4496968E-04 (-0.1589271E-04) number of electron 559.9999963 magnetization augmentation part 35.0650474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 1.0343 1.9639 free energy = -0.677517970907E+03 energy without entropy= -0.677517970907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.7057424E-05 (-0.1149892E-04) number of electron 559.9999963 magnetization augmentation part 35.0651849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.2069 0.9648 0.9648 free energy = -0.677517963850E+03 energy without entropy= -0.677517963850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.7638228E-06 (-0.1712143E-05) number of electron 559.9999963 magnetization augmentation part 35.0651849 magnetization free energy = -0.677517963086E+03 energy without entropy= -0.677517963086E+03 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0.471E-12 -.625E-12 0.329E-13 -.888E-15 0.711E-14 0.700E-11 -.993E-11 -.139E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26436 0.00000 4.07086 0.013298 0.000000 -0.029499 5.43573 0.00000 5.26735 -0.013298 0.000000 0.029499 3.02332 0.00000 8.51892 0.000744 0.000000 0.001980 15.67677 0.00000 0.81929 -0.000744 0.000000 -0.001980 22.62084 4.97686 7.91609 -0.008294 -0.007115 0.002275 15.53260 4.97686 1.51955 0.008294 -0.007115 -0.002275 5.80593 2.90801 1.47083 0.008294 0.007115 -0.002275 12.89416 2.90801 7.86738 -0.008294 0.007115 0.002275 9.35005 0.00000 4.66911 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48671 3.94243 4.64475 0.000000 0.000000 -0.000000 14.21338 3.94243 4.69346 0.000000 0.000000 -0.000000 19.29660 3.99451 2.41516 -0.016078 -0.011836 0.010151 18.85683 3.99451 7.02048 0.016078 -0.011836 -0.010151 9.13016 3.89035 6.97177 0.016078 0.011836 -0.010151 9.56993 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1.75676 0.005607 -0.008401 0.035820 20.10749 2.42005 5.31093 0.009201 0.042572 -0.047599 18.04594 2.42005 4.12471 -0.009201 0.042572 0.047599 8.31927 5.46481 4.07599 -0.009201 -0.042572 0.047599 10.38082 5.46481 5.26222 0.009201 -0.042572 -0.047599 20.08262 1.68351 6.70337 -0.000926 -0.014086 0.010011 18.07081 1.68351 2.73227 0.000926 -0.014086 -0.010011 8.34414 6.20135 2.68356 0.000926 0.014086 -0.010011 10.35595 6.20135 6.65465 -0.000926 0.014086 0.010011 3.64712 1.93213 3.07866 -0.009812 0.014677 -0.017154 15.05297 1.93213 6.25955 0.009812 0.014677 0.017154 24.77965 5.95273 6.30826 0.009812 -0.014677 0.017154 13.37379 5.95273 3.12738 -0.009812 -0.014677 -0.017154 22.14999 3.11489 2.81867 -0.000722 0.020448 -0.025500 16.00344 3.11489 6.61697 0.000722 0.020448 0.025500 6.27677 4.76997 6.56826 0.000722 -0.020448 0.025500 12.42332 4.76997 2.76995 -0.000722 -0.020448 -0.025500 13.03369 0.00000 7.70873 0.024411 0.000000 -0.021322 5.66640 0.00000 1.62948 -0.024411 0.000000 0.021322 12.06850 0.00000 8.98090 0.003658 0.000000 0.032814 6.63159 0.00000 0.35731 -0.003658 0.000000 -0.032814 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8802129462 eV energy without entropy= -690.8802129462 energy(sigma->0) = -690.88021295 d Force = 0.1868161E-02[ 0.157E-02, 0.217E-02] d Energy = 0.1878591E-02-0.104E-04 d Force =-0.7978270E+00[-0.800E+00,-0.796E+00] d Ewald =-0.1705257E+01 0.907E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001879 1 .order -0.001906 -0.002218 -0.001595 (g-gl).g = 0.101E-01 g.g = 0.920E-02 gl.gl = 0.955E-02 g(Force) = 0.889E-02 g(Stress)= 0.316E-03 ortho = 0.565E-03 gamma = 1.05866 trial = 0.22627 opt step = 0.80549 (harmonic = 0.80549) maximal distance =0.00768774 next E = -690.882281 (d E = -0.00395) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2929961E-02 (-0.1982453E+00) number of electron 559.9999960 magnetization augmentation part 35.0721435 magnetization free energy = -0.677520893811E+03 energy without entropy= -0.677520893811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.4052912E-02 (-0.4947098E-02) number of electron 559.9999960 magnetization augmentation part 35.0624863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.677524946723E+03 energy without entropy= -0.677524946723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2729144E-03 (-0.1050967E-03) number of electron 559.9999960 magnetization augmentation part 35.0587046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 1.0247 1.9840 free energy = -0.677524673808E+03 energy without entropy= -0.677524673808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.3188281E-04 (-0.7748071E-04) number of electron 559.9999960 magnetization augmentation part 35.0590601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.2076 0.9559 0.9559 free energy = -0.677524641925E+03 energy without entropy= -0.677524641925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.2180066E-05 (-0.1197928E-04) number of electron 559.9999960 magnetization augmentation part 35.0597356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.3922 0.7933 1.1197 1.1197 free energy = -0.677524639745E+03 energy without entropy= -0.677524639745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6464 total energy-change (2. order) : 0.2071618E-05 (-0.3782636E-05) number of electron 559.9999960 magnetization augmentation part 35.0597356 magnetization free energy = -0.677524637674E+03 energy without entropy= -0.677524637674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7158 2 -34.7158 3 -34.5845 4 -34.5845 5 -34.4509 6 -34.4509 7 -34.4509 8 -34.4509 9 -38.0925 10 -38.6095 11 -38.3362 12 -38.3362 13 -38.4618 14 -38.4618 15 -38.4618 16 -38.4618 17 -94.6040 18 -94.6040 19 -94.6040 20 -94.6040 21 -94.5364 22 -94.5364 23 -94.5364 24 -94.5364 25 -93.5644 26 -93.5644 27 -93.0061 28 -93.0061 29 -92.8881 30 -92.8881 31 -92.8881 32 -92.8881 33 -74.2567 34 -74.2567 35 -74.2567 36 -74.2567 37 -74.2646 38 -74.2647 39 -74.2646 40 -74.2647 41 -74.1296 42 -74.1296 43 -74.1296 44 -74.1296 45 -74.1619 46 -74.1619 47 -74.1619 48 -74.1619 49 -74.2606 50 -74.2606 51 -74.2606 52 -74.2606 53 -74.1829 54 -74.1829 55 -74.1829 56 -74.1829 57 -74.2742 58 -74.2742 59 -74.2742 60 -74.2742 61 -73.9115 62 -73.9115 63 -73.9115 64 -73.9115 65 -74.7277 66 -74.7277 67 -74.0217 68 -74.0217 69 -74.5949 70 -74.5949 71 -74.5949 72 -74.5949 73 -74.4758 74 -74.4758 75 -74.4758 76 -74.4758 77 -74.9209 78 -74.9209 79 -74.9209 80 -74.9209 81 -74.6263 82 -74.6263 83 -74.6263 84 -74.6263 85 -74.6445 86 -74.6445 87 -38.2162 88 -38.2162 89 -38.6064 90 -38.6064 91 -37.3219 92 -37.3219 93 -38.0693 94 -38.0693 95 -37.7147 96 -37.7148 97 -37.7147 98 -37.7148 99 -38.1185 100 -38.1186 101 -38.1185 102 -38.1186 103 -38.0340 104 -38.0341 105 -38.0340 106 -38.0341 107 -37.8598 108 -37.8597 109 -37.8598 110 -37.8597 111 -38.4931 112 -38.4932 113 -38.4931 114 -38.4932 115 -38.4730 116 -38.4730 117 -38.4730 118 -38.4730 119 -38.1232 120 -38.1231 121 -38.1232 122 -38.1231 123 -37.9173 124 -37.9173 125 -37.9173 126 -37.9173 127 -38.2066 128 -38.2066 129 -38.2390 130 -38.2390 E-fermi : 0.1837 XC(G=0): -8.9129 alpha+bet : -8.3055 Fermi energy: 0.1837081808 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4590 2.00000 2 -27.4590 2.00000 3 -27.3406 2.00000 4 -27.3405 2.00000 5 -27.1994 2.00000 6 -27.1992 2.00000 7 -27.1930 2.00000 8 -27.1928 2.00000 9 -23.1615 2.00000 10 -23.1504 2.00000 11 -23.0930 2.00000 12 -23.0899 2.00000 13 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2.42458 4.12881 0.001105 0.036798 0.020397 8.32379 5.46070 4.07953 0.001105 -0.036798 0.020397 10.38010 5.46070 5.26088 -0.001105 -0.036798 -0.020397 20.08844 1.68447 6.70260 -0.017408 0.006733 -0.014681 18.07219 1.68447 2.73636 0.017408 0.006733 0.014681 8.34382 6.20081 2.68708 0.017408 -0.006733 0.014681 10.36007 6.20081 6.65333 -0.017408 -0.006733 -0.014681 3.64638 1.93275 3.07923 -0.010603 0.023907 -0.018474 15.05751 1.93275 6.26118 0.010603 0.023907 0.018474 24.78588 5.95253 6.31046 0.010603 -0.023907 0.018474 13.37476 5.95253 3.12850 -0.010603 -0.023907 -0.018474 22.15507 3.11750 2.81896 -0.000033 0.016558 -0.025476 16.00556 3.11750 6.62000 0.000033 0.016558 0.025476 6.27719 4.76778 6.57073 0.000033 -0.016558 0.025476 12.42670 4.76778 2.76968 -0.000033 -0.016558 -0.025476 13.03337 0.00000 7.70604 0.065241 0.000000 -0.030598 5.67052 0.00000 1.63437 -0.065241 0.000000 0.030598 12.06940 0.00000 8.97856 0.009093 0.000000 0.015348 6.63449 0.00000 0.36185 -0.009093 0.000000 -0.015348 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8826490053 eV energy without entropy= -690.8826490053 energy(sigma->0) = -690.88264901 d Force = 0.2401989E-02[ 0.792E-03, 0.401E-02] d Energy = 0.2436059E-02-0.341E-04 d Force =-0.2062526E+01[-0.208E+01,-0.205E+01] d Ewald =-0.4384357E+01 0.232E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2199515E-02 (-0.3686005E-01) number of electron 559.9999956 magnetization augmentation part 35.0601333 magnetization free energy = -0.677526839260E+03 energy without entropy= -0.677526839260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.8070831E-03 (-0.9276279E-03) number of electron 559.9999956 magnetization augmentation part 35.0583913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 0.8826 free energy = -0.677527646343E+03 energy without entropy= -0.677527646343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4553581E-04 (-0.1797076E-04) number of electron 559.9999956 magnetization augmentation part 35.0582507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 1.0399 1.9314 free energy = -0.677527600807E+03 energy without entropy= -0.677527600807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.8624709E-05 (-0.1651002E-04) number of electron 559.9999956 magnetization augmentation part 35.0585160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.1854 1.0087 0.8316 free energy = -0.677527592183E+03 energy without entropy= -0.677527592183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.2134257E-06 (-0.2793929E-05) number of electron 559.9999956 magnetization augmentation part 35.0585160 magnetization free energy = -0.677527592396E+03 energy without entropy= -0.677527592396E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7179 2 -34.7179 3 -34.5826 4 -34.5826 5 -34.4507 6 -34.4507 7 -34.4507 8 -34.4507 9 -38.0923 10 -38.6095 11 -38.3358 12 -38.3358 13 -38.4620 14 -38.4620 15 -38.4620 16 -38.4620 17 -94.6061 18 -94.6061 19 -94.6061 20 -94.6061 21 -94.5341 22 -94.5341 23 -94.5341 24 -94.5341 25 -93.5639 26 -93.5639 27 -93.0066 28 -93.0066 29 -92.8904 30 -92.8904 31 -92.8904 32 -92.8904 33 -74.2581 34 -74.2581 35 -74.2581 36 -74.2581 37 -74.2648 38 -74.2648 39 -74.2648 40 -74.2648 41 -74.1335 42 -74.1335 43 -74.1335 44 -74.1335 45 -74.1649 46 -74.1649 47 -74.1649 48 -74.1649 49 -74.2594 50 -74.2594 51 -74.2594 52 -74.2594 53 -74.1849 54 -74.1849 55 -74.1849 56 -74.1849 57 -74.2736 58 -74.2736 59 -74.2736 60 -74.2736 61 -73.9057 62 -73.9057 63 -73.9057 64 -73.9057 65 -74.7282 66 -74.7282 67 -74.0229 68 -74.0229 69 -74.5915 70 -74.5915 71 -74.5915 72 -74.5915 73 -74.4792 74 -74.4793 75 -74.4792 76 -74.4793 77 -74.9203 78 -74.9203 79 -74.9203 80 -74.9203 81 -74.6264 82 -74.6264 83 -74.6264 84 -74.6264 85 -74.6438 86 -74.6438 87 -38.2184 88 -38.2184 89 -38.6042 90 -38.6042 91 -37.3226 92 -37.3226 93 -38.0666 94 -38.0666 95 -37.7044 96 -37.7044 97 -37.7044 98 -37.7044 99 -38.1128 100 -38.1128 101 -38.1128 102 -38.1128 103 -38.0301 104 -38.0302 105 -38.0301 106 -38.0302 107 -37.8601 108 -37.8600 109 -37.8601 110 -37.8600 111 -38.4853 112 -38.4853 113 -38.4853 114 -38.4853 115 -38.4744 116 -38.4744 117 -38.4744 118 -38.4744 119 -38.1262 120 -38.1261 121 -38.1262 122 -38.1261 123 -37.9138 124 -37.9138 125 -37.9138 126 -37.9138 127 -38.1972 128 -38.1972 129 -38.2365 130 -38.2365 E-fermi : 0.1832 XC(G=0): -8.9127 alpha+bet : -8.3051 Fermi energy: 0.1832422586 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4609 2.00000 2 -27.4609 2.00000 3 -27.3388 2.00000 4 -27.3387 2.00000 5 -27.1991 2.00000 6 -27.1990 2.00000 7 -27.1928 2.00000 8 -27.1925 2.00000 9 -23.1606 2.00000 10 -23.1495 2.00000 11 -23.0920 2.00000 12 -23.0888 2.00000 13 -23.0080 2.00000 14 -23.0017 2.00000 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8851210156 eV energy without entropy= -690.8851210156 energy(sigma->0) = -690.88512102 d Force = 0.2464726E-02[ 0.209E-02, 0.284E-02] d Energy = 0.2472010E-02-0.728E-05 d Force =-0.2295081E+01[-0.230E+01,-0.229E+01] d Ewald =-0.2524006E+01 0.229E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002472 1 .order -0.002471 -0.002861 -0.002080 (g-gl).g = 0.114E-01 g.g = 0.134E-01 gl.gl = 0.920E-02 g(Force) = 0.131E-01 g(Stress)= 0.296E-03 ortho = 0.121E-02 gamma = 1.23627 trial = 0.19238 opt step = 0.70484 (harmonic = 0.70484) maximal distance =0.00860228 next E = -690.887890 (d E = -0.00524) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1209789E-02 (-0.2611908E+00) number of electron 559.9999949 magnetization augmentation part 35.0590112 magnetization free energy = -0.677526382394E+03 energy without entropy= -0.677526382394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.5714182E-02 (-0.6577255E-02) number of electron 559.9999949 magnetization augmentation part 35.0541417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 0.8769 free energy = -0.677532096576E+03 energy without entropy= -0.677532096576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3384819E-03 (-0.1267432E-03) number of electron 559.9999949 magnetization augmentation part 35.0535628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 1.0390 1.9227 free energy = -0.677531758094E+03 energy without entropy= -0.677531758094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6886059E-04 (-0.1211700E-03) number of electron 559.9999949 magnetization augmentation part 35.0541341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 2.1793 1.0041 0.8296 free energy = -0.677531689233E+03 energy without entropy= -0.677531689233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2102570E-05 (-0.2057242E-04) number of electron 559.9999949 magnetization augmentation part 35.0540781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 2.5343 1.0718 1.0718 0.7761 free energy = -0.677531691336E+03 energy without entropy= -0.677531691336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2265260E-05 (-0.6241663E-05) number of electron 559.9999949 magnetization augmentation part 35.0540781 magnetization free energy = -0.677531689071E+03 energy without entropy= -0.677531689071E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7221 2 -34.7221 3 -34.5758 4 -34.5758 5 -34.4480 6 -34.4480 7 -34.4480 8 -34.4480 9 -38.0933 10 -38.6108 11 -38.3335 12 -38.3335 13 -38.4641 14 -38.4641 15 -38.4641 16 -38.4641 17 -94.6114 18 -94.6114 19 -94.6114 20 -94.6114 21 -94.5297 22 -94.5296 23 -94.5297 24 -94.5296 25 -93.5615 26 -93.5615 27 -93.0080 28 -93.0080 29 -92.8951 30 -92.8951 31 -92.8951 32 -92.8951 33 -74.2658 34 -74.2658 35 -74.2658 36 -74.2658 37 -74.2647 38 -74.2647 39 -74.2647 40 -74.2647 41 -74.1427 42 -74.1427 43 -74.1427 44 -74.1427 45 -74.1769 46 -74.1769 47 -74.1769 48 -74.1769 49 -74.2550 50 -74.2550 51 -74.2550 52 -74.2550 53 -74.1884 54 -74.1884 55 -74.1884 56 -74.1884 57 -74.2694 58 -74.2694 59 -74.2694 60 -74.2694 61 -73.8911 62 -73.8911 63 -73.8911 64 -73.8911 65 -74.7307 66 -74.7307 67 -74.0296 68 -74.0296 69 -74.5830 70 -74.5830 71 -74.5830 72 -74.5830 73 -74.4829 74 -74.4829 75 -74.4829 76 -74.4829 77 -74.9201 78 -74.9201 79 -74.9201 80 -74.9201 81 -74.6266 82 -74.6266 83 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8.4847 0.00000 316 8.5124 0.00000 317 8.5380 0.00000 318 8.5438 0.00000 319 8.5731 0.00000 320 8.6036 0.00000 321 8.6489 0.00000 322 8.6942 0.00000 323 8.8019 0.00000 324 8.8191 0.00000 325 8.8338 0.00000 326 8.8612 0.00000 327 8.9000 0.00000 328 8.9265 0.00000 329 8.9926 0.00000 330 8.9938 0.00000 331 9.0395 0.00000 332 9.0442 0.00000 333 9.0556 0.00000 334 9.0842 0.00000 335 9.1794 0.00000 336 9.2111 0.00000 337 9.2141 0.00000 338 9.2292 0.00000 339 9.3223 0.00000 340 9.3378 0.00000 341 9.3857 0.00000 342 9.3885 0.00000 343 9.4330 0.00000 344 9.4339 0.00000 345 9.4388 0.00000 346 9.4917 0.00000 347 9.5005 0.00000 348 9.5307 0.00000 349 9.5312 0.00000 350 9.5653 0.00000 351 9.5879 0.00000 352 9.6578 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4650 2.00000 2 -27.4650 2.00000 3 -27.3323 2.00000 4 -27.3322 2.00000 5 -27.1965 2.00000 6 -27.1964 2.00000 7 -27.1901 2.00000 8 -27.1900 2.00000 9 -23.1578 2.00000 10 -23.1482 2.00000 11 -23.0904 2.00000 12 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.52697 -14.46510 -13.82253 -0.00000 0.00000 0.24427 ------------------------------------------------------------------------------------- Total -1.37812 -0.40675 -0.69103 0.00000 0.00000 -0.01963 in kB -1.55628 -0.45933 -0.78037 0.00000 0.00000 -0.02217 external pressure = -0.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.76 direct lattice vectors reciprocal lattice vectors 19.461063925 0.000000000 0.100954395 0.051362977 -0.063417615 0.004178334 9.730531963 7.884244797 0.050477197 0.000000000 0.126835230 0.000000000 -0.751886801 0.000000000 9.242714017 -0.000561017 0.000000000 0.108147691 length of vectors 19.461325774 12.523861874 9.273246258 0.081715407 0.126835230 0.108149146 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8879022058 eV energy without entropy= -690.8879022058 energy(sigma->0) = -690.88790221 d Force = 0.2860304E-02[ 0.157E-03, 0.556E-02] d Energy = 0.2781190E-02 0.791E-04 d Force =-0.6145422E+01[-0.617E+01,-0.612E+01] d Ewald =-0.6755496E+01 0.610E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1868422E-02 (-0.6781924E-01) number of electron 559.9999946 magnetization augmentation part 35.0560548 magnetization free energy = -0.677529822914E+03 energy without entropy= -0.677529822914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.1485644E-02 (-0.1666065E-02) number of electron 559.9999946 magnetization augmentation part 35.0595275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 0.9616 free energy = -0.677531308558E+03 energy without entropy= -0.677531308558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.8529751E-04 (-0.3033704E-04) number of electron 559.9999946 magnetization augmentation part 35.0608998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 1.0227 2.1446 free energy = -0.677531223261E+03 energy without entropy= -0.677531223261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.4222391E-05 (-0.2708776E-04) number of electron 559.9999946 magnetization augmentation part 35.0610087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 2.2474 0.9511 0.9511 free energy = -0.677531219039E+03 energy without entropy= -0.677531219039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1323511E-05 (-0.4516977E-05) number of electron 559.9999946 magnetization augmentation part 35.0610087 magnetization free energy = -0.677531220362E+03 energy without entropy= -0.677531220362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- 13.27364 0.00000 4.06908 0.014811 -0.000000 -0.026473 5.43518 0.00000 5.27516 -0.014811 -0.000000 0.026473 3.01979 0.00000 8.52632 -0.001183 -0.000000 -0.004362 15.68903 0.00000 0.81793 0.001183 -0.000000 0.004362 22.63143 4.97371 7.91964 -0.010117 -0.007226 0.002902 15.53769 4.97371 1.52638 0.010117 -0.007226 -0.002902 5.80754 2.90989 1.47550 0.010117 0.007226 -0.002902 12.90128 2.90989 7.86875 -0.010117 0.007226 0.002902 9.35441 0.00000 4.67212 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48934 3.94180 4.64668 -0.000000 -0.000000 -0.000000 14.21948 3.94180 4.69757 -0.000000 -0.000000 -0.000000 19.30512 3.99306 2.42029 0.001607 -0.004901 -0.000990 18.86400 3.99306 7.02572 -0.001607 -0.004901 0.000990 9.13385 3.89054 6.97484 -0.001607 0.004901 0.000990 9.57497 3.89054 2.36941 0.001607 0.004901 -0.000990 20.96900 5.25354 4.87780 0.024923 -0.030864 -0.008764 17.20011 5.25354 4.56822 -0.024923 -0.030864 0.008764 7.46997 2.63006 4.51733 -0.024923 0.030864 0.008764 11.23886 2.63006 4.82691 0.024923 0.030864 -0.008764 16.79869 2.68889 9.23113 -0.018450 -0.019994 0.000748 21.37042 2.68889 0.21489 0.018450 -0.019994 -0.000748 11.64028 5.19471 0.16400 0.018450 0.019994 -0.000748 7.06855 5.19471 9.18024 -0.018450 0.019994 0.000748 3.84240 0.00000 2.43058 0.017499 -0.000000 -0.005664 14.86643 0.00000 6.91367 -0.017499 -0.000000 0.005664 2.21921 0.00000 5.52707 -0.014488 -0.000000 -0.000475 16.48961 0.00000 3.81717 0.014488 -0.000000 0.000475 22.94131 6.14702 1.49846 -0.016417 -0.014932 -0.004868 15.22781 6.14702 7.94756 0.016417 -0.014932 0.004868 5.49766 1.73658 7.89667 0.016417 0.014932 0.004868 13.21116 1.73658 1.44758 -0.016417 0.014932 -0.004868 20.11475 3.84311 8.64545 0.000744 0.025992 0.020551 18.05437 3.84311 0.80057 -0.000744 0.025992 -0.020551 8.32422 4.04049 0.74968 -0.000744 -0.025992 -0.020551 10.38460 4.04049 8.59456 0.000744 -0.025992 0.020551 20.56299 4.09330 4.03901 -0.000420 0.020129 -0.002567 17.60613 4.09330 5.40701 0.000420 0.020129 0.002567 7.87598 3.79030 5.35612 0.000420 -0.020129 0.002567 10.83284 3.79030 3.98812 -0.000420 -0.020129 -0.002567 20.39810 5.09999 6.22813 -0.001451 0.016946 0.008104 17.77102 5.09999 3.21789 0.001451 0.016946 -0.008104 8.04087 2.78361 3.16700 0.001451 -0.016946 -0.008104 10.66795 2.78361 6.17724 -0.001451 -0.016946 0.008104 20.53014 6.51248 4.23888 0.016890 -0.027881 0.013779 17.63897 6.51248 5.20713 -0.016890 -0.027881 -0.013779 7.90883 1.37112 5.15625 -0.016890 0.027881 -0.013779 10.80000 1.37112 4.18800 0.016890 0.027881 0.013779 20.11427 1.42321 8.83855 -0.015322 -0.031842 -0.026271 18.05484 1.42321 0.60747 0.015322 -0.031842 0.026271 8.32470 6.46038 0.55658 0.015322 0.031842 0.026271 10.38413 6.46038 8.78766 -0.015322 0.031842 -0.026271 20.84270 2.82903 1.59729 -0.009721 0.031313 0.036589 17.32642 2.82903 7.84873 0.009721 0.031313 -0.036589 7.59627 5.05457 7.79784 0.009721 -0.031313 -0.036589 11.11255 5.05457 1.54641 -0.009721 -0.031313 0.036589 22.45528 5.31561 4.98902 -0.004990 0.018012 -0.012146 15.71384 5.31561 4.45700 0.004990 0.018012 0.012146 5.98369 2.56799 4.40611 0.004990 -0.018012 0.012146 12.72513 2.56799 4.93813 -0.004990 -0.018012 -0.012146 3.37694 2.67533 0.10368 0.006071 0.002455 -0.006278 15.33188 2.67533 9.24057 -0.006071 0.002455 0.006278 25.06203 5.20827 9.29145 -0.006071 -0.002455 0.006278 13.10709 5.20827 0.15456 0.006071 -0.002455 -0.006278 0.66900 0.00000 1.96112 -0.009742 -0.000000 0.003479 18.03982 0.00000 7.38312 0.009742 -0.000000 -0.003479 9.84530 0.00000 6.63043 -0.021903 -0.000000 0.026965 8.86353 0.00000 2.71381 0.021903 -0.000000 -0.026965 3.51028 2.76259 6.04294 0.007164 -0.049093 0.006305 15.19855 2.76259 3.30130 -0.007164 -0.049093 -0.006305 24.92869 5.12101 3.35219 -0.007164 0.049093 -0.006305 13.24042 5.12101 6.09383 0.007164 0.049093 0.006305 20.05892 5.63147 1.41198 0.010602 0.017430 -0.013886 18.11020 5.63147 8.03403 -0.010602 0.017430 0.013886 8.38005 2.25213 7.98315 -0.010602 -0.017430 0.013886 10.32877 2.25213 1.36110 0.010602 -0.017430 -0.013886 19.58022 2.28336 6.12075 0.007257 0.004205 -0.029862 18.58889 2.28336 3.32527 -0.007257 0.004205 0.029862 8.85875 5.60024 3.27438 -0.007257 -0.004205 0.029862 9.85008 5.60024 6.06986 0.007257 -0.004205 -0.029862 3.56182 2.91728 3.15892 -0.019865 0.023556 -0.000469 15.14700 2.91728 6.18532 0.019865 0.023556 0.000469 24.87715 4.96632 6.23621 0.019865 -0.023556 0.000469 13.29197 4.96632 3.20981 -0.019865 -0.023556 -0.000469 12.08333 0.00000 7.99031 0.047050 -0.000000 0.013028 6.62549 0.00000 1.35393 -0.047050 -0.000000 -0.013028 1.62473 0.00000 2.18893 0.005601 -0.000000 0.003939 17.08409 0.00000 7.15531 -0.005601 -0.000000 -0.003939 0.18369 0.00000 2.80323 0.017853 -0.000000 0.007158 18.52513 0.00000 6.54102 -0.017853 -0.000000 -0.007158 10.71987 0.00000 7.10041 -0.001130 -0.000000 -0.003351 7.98895 0.00000 2.24384 0.001130 -0.000000 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-0.007008 0.018713 0.029314 18.06240 2.43494 4.13757 0.007008 0.018713 -0.029314 8.33225 5.44866 4.08668 0.007008 -0.018713 -0.029314 10.37657 5.44866 5.25757 -0.007008 -0.018713 0.029314 20.09637 1.68611 6.70010 0.003060 -0.002126 -0.020765 18.07275 1.68611 2.74592 -0.003060 -0.002126 0.020765 8.34260 6.19749 2.69503 -0.003060 0.002126 0.020765 10.36622 6.19749 6.64921 0.003060 0.002126 -0.020765 3.64388 1.93436 3.07895 -0.002159 -0.001273 -0.020470 15.06494 1.93436 6.26529 0.002159 -0.001273 0.020470 24.79509 5.94924 6.31618 0.002159 0.001273 0.020470 13.37402 5.94924 3.12984 -0.002159 0.001273 -0.020470 22.16233 3.12260 2.81901 0.026751 0.008619 -0.010070 16.00678 3.12260 6.62701 -0.026751 0.008619 0.010070 6.27664 4.76100 6.57612 -0.026751 -0.008619 0.010070 12.43218 4.76100 2.76812 0.026751 -0.008619 -0.010070 13.03347 0.00000 7.69843 -0.039137 -0.000000 -0.000605 5.67536 0.00000 1.64582 0.039137 -0.000000 0.000605 12.07009 0.00000 8.97320 0.011431 -0.000000 -0.018698 6.63873 0.00000 0.37104 -0.011431 -0.000000 0.018698 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8899898984 eV energy without entropy= -690.8899898984 energy(sigma->0) = -690.88998990 d Force = 0.2008874E-02[ 0.144E-02, 0.258E-02] d Energy = 0.2087693E-02-0.788E-04 d Force =-0.4876475E+01[-0.488E+01,-0.487E+01] d Ewald =-0.3739151E+01-0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002088 1 .order -0.002076 -0.002680 -0.001473 (g-gl).g = 0.145E-01 g.g = 0.117E-01 gl.gl = 0.134E-01 g(Force) = 0.108E-01 g(Stress)= 0.944E-03 ortho =-0.158E-03 gamma = 1.08197 trial = 0.23252 opt step = 0.51612 (harmonic = 0.51612) maximal distance =0.00665763 next E = -690.890877 (d E = -0.00297) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4268118E-02 (-0.1007400E+00) number of electron 559.9999945 magnetization augmentation part 35.0626645 magnetization free energy = -0.677526950921E+03 energy without entropy= -0.677526950921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.2203361E-02 (-0.2472298E-02) number of electron 559.9999945 magnetization augmentation part 35.0667163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.677529154282E+03 energy without entropy= -0.677529154282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1288203E-03 (-0.4509796E-04) number of electron 559.9999945 magnetization augmentation part 35.0682654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 1.0212 2.1446 free energy = -0.677529025462E+03 energy without entropy= -0.677529025462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.5441274E-05 (-0.4116489E-04) number of electron 559.9999945 magnetization augmentation part 35.0683742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.2450 0.9488 0.9488 free energy = -0.677529020020E+03 energy without entropy= -0.677529020020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1299668E-05 (-0.6797823E-05) number of electron 559.9999945 magnetization augmentation part 35.0683742 magnetization free energy = -0.677529021320E+03 energy without entropy= -0.677529021320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7242 2 -34.7242 3 -34.5699 4 -34.5699 5 -34.4458 6 -34.4458 7 -34.4458 8 -34.4458 9 -38.0867 10 -38.6082 11 -38.3369 12 -38.3369 13 -38.4581 14 -38.4581 15 -38.4581 16 -38.4581 17 -94.6111 18 -94.6111 19 -94.6111 20 -94.6111 21 -94.5196 22 -94.5195 23 -94.5196 24 -94.5195 25 -93.5642 26 -93.5642 27 -93.0069 28 -93.0069 29 -92.8941 30 -92.8941 31 -92.8941 32 -92.8941 33 -74.2515 34 -74.2515 35 -74.2515 36 -74.2515 37 -74.2682 38 -74.2683 39 -74.2682 40 -74.2683 41 -74.1363 42 -74.1363 43 -74.1363 44 -74.1363 45 -74.1745 46 -74.1745 47 -74.1745 48 -74.1745 49 -74.2490 50 -74.2490 51 -74.2490 52 -74.2490 53 -74.1829 54 -74.1829 55 -74.1829 56 -74.1829 57 -74.2727 58 -74.2727 59 -74.2727 60 -74.2727 61 -73.8909 62 -73.8910 63 -73.8909 64 -73.8910 65 -74.7336 66 -74.7336 67 -74.0287 68 -74.0287 69 -74.5798 70 -74.5798 71 -74.5798 72 -74.5798 73 -74.4827 74 -74.4827 75 -74.4827 76 -74.4827 77 -74.9185 78 -74.9184 79 -74.9185 80 -74.9184 81 -74.6310 82 -74.6310 83 -74.6310 84 -74.6310 85 -74.6429 86 -74.6429 87 -38.2324 88 -38.2324 89 -38.6176 90 -38.6176 91 -37.3262 92 -37.3262 93 -38.0706 94 -38.0706 95 -37.6697 96 -37.6696 97 -37.6697 98 -37.6696 99 -38.0962 100 -38.0963 101 -38.0962 102 -38.0963 103 -38.0234 104 -38.0236 105 -38.0234 106 -38.0236 107 -37.8648 108 -37.8647 109 -37.8648 110 -37.8647 111 -38.4912 112 -38.4912 113 -38.4912 114 -38.4912 115 -38.4762 116 -38.4762 117 -38.4762 118 -38.4762 119 -38.1285 120 -38.1284 121 -38.1285 122 -38.1284 123 -37.9275 124 -37.9275 125 -37.9275 126 -37.9275 127 -38.1651 128 -38.1651 129 -38.2410 130 -38.2410 E-fermi : 0.1881 XC(G=0): -8.9129 alpha+bet : -8.3066 Fermi energy: 0.1881084797 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4668 2.00000 2 -27.4668 2.00000 3 -27.3266 2.00000 4 -27.3265 2.00000 5 -27.1942 2.00000 6 -27.1941 2.00000 7 -27.1879 2.00000 8 -27.1876 2.00000 9 -23.1592 2.00000 10 -23.1478 2.00000 11 -23.0899 2.00000 12 -23.0865 2.00000 13 -23.0352 2.00000 14 -23.0290 2.00000 15 -22.9666 2.00000 16 -22.9618 2.00000 17 -19.7064 2.00000 18 -19.6771 2.00000 19 -19.5828 2.00000 20 -19.5366 2.00000 21 -19.4444 2.00000 22 -19.4345 2.00000 23 -19.4167 2.00000 24 -19.3824 2.00000 25 -19.3769 2.00000 26 -19.3683 2.00000 27 -19.3511 2.00000 28 -19.3466 2.00000 29 -19.3376 2.00000 30 -19.3288 2.00000 31 -19.2025 2.00000 32 -19.1995 2.00000 33 -19.1712 2.00000 34 -19.1709 2.00000 35 -19.1584 2.00000 36 -19.1386 2.00000 37 -18.9957 2.00000 38 -18.9386 2.00000 39 -18.9352 2.00000 40 -18.9060 2.00000 41 -18.8970 2.00000 42 -18.8952 2.00000 43 -18.8800 2.00000 44 -18.8545 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6.45902 0.55716 0.026258 0.065827 0.036612 10.38366 6.45902 8.78779 -0.026258 0.065827 -0.036612 20.84249 2.82875 1.59749 -0.026461 0.034674 0.071095 17.32526 2.82875 7.85023 0.026461 0.034674 -0.071095 7.59558 5.05406 7.79884 0.026461 -0.034674 -0.071095 11.11281 5.05406 1.54611 -0.026461 -0.034674 0.071095 22.45416 5.31503 4.99048 0.004089 0.016878 -0.014003 15.71358 5.31503 4.45723 -0.004089 0.016878 0.014003 5.98390 2.56778 4.40585 -0.004089 -0.016878 0.014003 12.72449 2.56778 4.93910 0.004089 -0.016878 -0.014003 3.37569 2.67475 0.10321 0.076986 -0.000172 -0.004416 15.33270 2.67475 9.24173 -0.076986 -0.000172 0.004416 25.06237 5.20806 9.29312 -0.076986 0.000172 0.004416 13.10537 5.20806 0.15460 0.076986 0.000172 -0.004416 0.66815 0.00000 1.96139 0.006411 0.000000 -0.027254 18.04024 0.00000 7.38356 -0.006411 0.000000 0.027254 9.84237 0.00000 6.63034 -0.005522 0.000000 0.022730 8.86602 0.00000 2.71460 0.005522 0.000000 -0.022730 3.50842 2.76162 6.04169 0.018615 -0.045940 0.011535 15.19998 2.76162 3.30326 -0.018615 -0.045940 -0.011535 24.92965 5.12119 3.35464 -0.018615 0.045940 -0.011535 13.23809 5.12119 6.09308 0.018615 0.045940 0.011535 20.06009 5.63019 1.41299 -0.000803 0.022921 0.000992 18.10765 5.63019 8.03473 0.000803 0.022921 -0.000992 8.37798 2.25263 7.98334 0.000803 -0.022921 -0.000992 10.33041 2.25263 1.36161 -0.000803 -0.022921 0.000992 19.58016 2.28471 6.12062 -0.028774 -0.009836 0.025188 18.58759 2.28471 3.32709 0.028774 -0.009836 -0.025188 8.85791 5.59810 3.27571 0.028774 0.009836 -0.025188 9.85048 5.59810 6.06924 -0.028774 0.009836 0.025188 3.56190 2.91814 3.15797 0.016523 -0.001217 0.016765 15.14649 2.91814 6.18698 -0.016523 -0.001217 -0.016765 24.87617 4.96467 6.23836 -0.016523 0.001217 -0.016765 13.29157 4.96467 3.20936 0.016523 0.001217 0.016765 12.08161 0.00000 7.98819 0.054575 0.000000 -0.005186 6.62678 0.00000 1.35675 -0.054575 0.000000 0.005186 1.62387 0.00000 2.18860 0.010136 0.000000 0.006091 17.08452 0.00000 7.15634 -0.010136 -0.000000 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-0.013184 0.011081 17.27015 5.97735 7.63597 0.014160 -0.013184 -0.011081 7.54047 1.90547 7.58459 0.014160 0.013184 -0.011081 11.16792 1.90547 1.76036 -0.014160 0.013184 0.011081 20.10360 2.43835 5.30826 0.031765 0.021388 -0.015212 18.06414 2.43835 4.13946 -0.031765 0.021388 0.015212 8.33447 5.44446 4.08808 -0.031765 -0.021388 0.015212 10.37393 5.44446 5.25687 0.031765 -0.021388 -0.015212 20.09678 1.68652 6.69879 0.003095 0.003446 -0.032179 18.07096 1.68652 2.74893 -0.003095 0.003446 0.032179 8.34128 6.19629 2.69754 -0.003095 -0.003446 0.032179 10.36711 6.19629 6.64740 0.003095 -0.003446 -0.032179 3.64266 1.93467 3.07848 -0.001855 0.013529 -0.019287 15.06574 1.93467 6.26647 0.001855 0.013529 0.019287 24.79541 5.94814 6.31786 0.001855 -0.013529 0.019287 13.37233 5.94814 3.12986 -0.001855 -0.013529 -0.019287 22.16284 3.12415 2.81888 -0.008407 0.017172 -0.026891 16.00490 3.12415 6.62884 0.008407 0.017172 0.026891 6.27522 4.75866 6.57745 0.008407 -0.017172 0.026891 12.43317 4.75866 2.76750 -0.008407 -0.017172 -0.026891 13.03176 0.00000 7.69551 -0.047840 0.000000 0.004196 5.67663 0.00000 1.64944 0.047840 0.000000 -0.004196 12.06911 0.00000 8.97064 0.013123 0.000000 -0.000875 6.63929 0.00000 0.37431 -0.013123 0.000000 0.000875 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8908955315 eV energy without entropy= -690.8908955315 energy(sigma->0) = -690.89089553 d Force = 0.8984433E-03[ 0.403E-04, 0.176E-02] d Energy = 0.9056331E-03-0.719E-05 d Force =-0.5963417E+01[-0.597E+01,-0.595E+01] d Ewald =-0.4576417E+01-0.139E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2171417E-03 (-0.4887112E-01) number of electron 559.9999945 magnetization augmentation part 35.0672955 magnetization free energy = -0.677528802879E+03 energy without entropy= -0.677528802879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.1034337E-02 (-0.1176459E-02) number of electron 559.9999945 magnetization augmentation part 35.0694157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 0.8737 free energy = -0.677529837215E+03 energy without entropy= -0.677529837215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4861694E-04 (-0.2377772E-04) number of electron 559.9999945 magnetization augmentation part 35.0692752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 1.0465 1.9587 free energy = -0.677529788598E+03 energy without entropy= -0.677529788598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.9905707E-06 (-0.1761720E-04) number of electron 559.9999945 magnetization augmentation part 35.0687357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.2051 0.9762 0.9433 free energy = -0.677529787608E+03 energy without entropy= -0.677529787608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) :-0.2389497E-05 (-0.2710012E-05) number of electron 559.9999945 magnetization augmentation part 35.0687357 magnetization free energy = -0.677529789997E+03 energy without entropy= -0.677529789997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7239 2 -34.7239 3 -34.5667 4 -34.5667 5 -34.4447 6 -34.4447 7 -34.4447 8 -34.4447 9 -38.0848 10 -38.6053 11 -38.3403 12 -38.3403 13 -38.4570 14 -38.4570 15 -38.4570 16 -38.4570 17 -94.6099 18 -94.6099 19 -94.6099 20 -94.6099 21 -94.5226 22 -94.5225 23 -94.5226 24 -94.5225 25 -93.5620 26 -93.5620 27 -93.0073 28 -93.0073 29 -92.8897 30 -92.8897 31 -92.8897 32 -92.8897 33 -74.2539 34 -74.2539 35 -74.2539 36 -74.2539 37 -74.2709 38 -74.2709 39 -74.2709 40 -74.2709 41 -74.1350 42 -74.1350 43 -74.1350 44 -74.1350 45 -74.1705 46 -74.1705 47 -74.1705 48 -74.1705 49 -74.2518 50 -74.2518 51 -74.2518 52 -74.2518 53 -74.1826 54 -74.1826 55 -74.1826 56 -74.1826 57 -74.2734 58 -74.2734 59 -74.2734 60 -74.2734 61 -73.8912 62 -73.8912 63 -73.8912 64 -73.8912 65 -74.7336 66 -74.7336 67 -74.0284 68 -74.0284 69 -74.5838 70 -74.5838 71 -74.5838 72 -74.5838 73 -74.4816 74 -74.4816 75 -74.4816 76 -74.4816 77 -74.9192 78 -74.9192 79 -74.9192 80 -74.9192 81 -74.6326 82 -74.6326 83 -74.6326 84 -74.6326 85 -74.6434 86 -74.6434 87 -38.2318 88 -38.2318 89 -38.6132 90 -38.6132 91 -37.3264 92 -37.3264 93 -38.0735 94 -38.0735 95 -37.6851 96 -37.6850 97 -37.6851 98 -37.6850 99 -38.1016 100 -38.1017 101 -38.1016 102 -38.1017 103 -38.0267 104 -38.0268 105 -38.0267 106 -38.0268 107 -37.8684 108 -37.8683 109 -37.8684 110 -37.8683 111 -38.4904 112 -38.4904 113 -38.4904 114 -38.4904 115 -38.4797 116 -38.4797 117 -38.4797 118 -38.4797 119 -38.1279 120 -38.1278 121 -38.1279 122 -38.1278 123 -37.9296 124 -37.9296 125 -37.9296 126 -37.9296 127 -38.1780 128 -38.1780 129 -38.2441 130 -38.2441 E-fermi : 0.1882 XC(G=0): -8.9131 alpha+bet : -8.3070 Fermi energy: 0.1882166802 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.7349 2.00000 53 -18.7325 2.00000 54 -18.7219 2.00000 55 -18.7194 2.00000 56 -18.7123 2.00000 57 -18.6933 2.00000 58 -18.6873 2.00000 59 -18.6616 2.00000 60 -18.6430 2.00000 61 -18.6327 2.00000 62 -18.6033 2.00000 63 -13.2781 2.00000 64 -13.2762 2.00000 65 -12.7447 2.00000 66 -12.7435 2.00000 67 -12.6260 2.00000 68 -12.6230 2.00000 69 -12.5777 2.00000 70 -12.5735 2.00000 71 -11.0064 2.00000 72 -11.0057 2.00000 73 -10.9982 2.00000 74 -10.9940 2.00000 75 -10.9576 2.00000 76 -10.9571 2.00000 77 -10.8652 2.00000 78 -10.8620 2.00000 79 -10.8452 2.00000 80 -10.8417 2.00000 81 -10.8408 2.00000 82 -10.8378 2.00000 83 -10.7913 2.00000 84 -10.7762 2.00000 85 -10.7614 2.00000 86 -10.7535 2.00000 87 -10.7245 2.00000 88 -10.7221 2.00000 89 -10.7151 2.00000 90 -10.7088 2.00000 91 -10.7024 2.00000 92 -10.6999 2.00000 93 -10.6827 2.00000 94 -10.6814 2.00000 95 -9.1329 2.00000 96 -8.9703 2.00000 97 -8.9401 2.00000 98 -8.8531 2.00000 99 -8.7646 2.00000 100 -8.6010 2.00000 101 -8.5661 2.00000 102 -8.4072 2.00000 103 -7.8708 2.00000 104 -7.7531 2.00000 105 -7.5343 2.00000 106 -7.4175 2.00000 107 -7.3528 2.00000 108 -7.3331 2.00000 109 -7.3123 2.00000 110 -7.3073 2.00000 111 -7.3044 2.00000 112 -7.2331 2.00000 113 -7.1670 2.00000 114 -7.1581 2.00000 115 -7.1212 2.00000 116 -7.1171 2.00000 117 -7.0716 2.00000 118 -7.0593 2.00000 119 -6.9918 2.00000 120 -6.9802 2.00000 121 -6.9676 2.00000 122 -6.9488 2.00000 123 -6.8435 2.00000 124 -6.8153 2.00000 125 -6.7719 2.00000 126 -6.5502 2.00000 127 -6.5295 2.00000 128 -6.4959 2.00000 129 -6.4858 2.00000 130 -6.4368 2.00000 131 -6.3920 2.00000 132 -6.3872 2.00000 133 -6.3582 2.00000 134 -6.3072 2.00000 135 -6.2425 2.00000 136 -6.1229 2.00000 137 -6.1215 2.00000 138 -6.0127 2.00000 139 -5.9955 2.00000 140 -5.9947 2.00000 141 -5.9846 2.00000 142 -5.8874 2.00000 143 -5.8173 2.00000 144 -5.8126 2.00000 145 -5.7858 2.00000 146 -5.7809 2.00000 147 -5.5739 2.00000 148 -5.5368 2.00000 149 -4.9924 2.00000 150 -4.9904 2.00000 151 -4.6559 2.00000 152 -4.6075 2.00000 153 -4.5951 2.00000 154 -4.5440 2.00000 155 -4.5380 2.00000 156 -4.5043 2.00000 157 -4.4503 2.00000 158 -4.3920 2.00000 159 -4.3677 2.00000 160 -4.2601 2.00000 161 -4.2587 2.00000 162 -4.2451 2.00000 163 -4.2166 2.00000 164 -4.1662 2.00000 165 -4.1015 2.00000 166 -4.0918 2.00000 167 -4.0318 2.00000 168 -3.9758 2.00000 169 -3.5781 2.00000 170 -3.5598 2.00000 171 -3.5571 2.00000 172 -3.4969 2.00000 173 -3.3681 2.00000 174 -3.3567 2.00000 175 -3.3267 2.00000 176 -3.1970 2.00000 177 -3.1841 2.00000 178 -3.1739 2.00000 179 -3.1571 2.00000 180 -3.0433 2.00000 181 -3.0130 2.00000 182 -2.9974 2.00000 183 -2.9823 2.00000 184 -2.9772 2.00000 185 -2.9233 2.00000 186 -2.9204 2.00000 187 -2.9026 2.00000 188 -2.8860 2.00000 189 -2.8645 2.00000 190 -2.8533 2.00000 191 -2.7504 2.00000 192 -2.7108 2.00000 193 -2.7098 2.00000 194 -2.6903 2.00000 195 -2.6728 2.00000 196 -2.6457 2.00000 197 -2.6222 2.00000 198 -2.6182 2.00000 199 -2.5683 2.00000 200 -2.5667 2.00000 201 -2.4917 2.00000 202 -2.4241 2.00000 203 -2.4065 2.00000 204 -2.3416 2.00000 205 -2.3392 2.00000 206 -2.3244 2.00000 207 -2.2959 2.00000 208 -2.2452 2.00000 209 -2.2013 2.00000 210 -2.1818 2.00000 211 -2.1037 2.00000 212 -2.0183 2.00000 213 -2.0168 2.00000 214 -1.9503 2.00000 215 -1.9244 2.00000 216 -1.8888 2.00000 217 -1.8384 2.00000 218 -1.7620 2.00000 219 -1.7425 2.00000 220 -1.7165 2.00000 221 -1.6869 2.00000 222 -1.6866 2.00000 223 -1.5022 2.00000 224 -1.4981 2.00000 225 -1.4780 2.00000 226 -1.4463 2.00000 227 -1.4151 2.00000 228 -1.3664 2.00000 229 -1.3644 2.00000 230 -1.3542 2.00000 231 -1.3423 2.00000 232 -1.2693 2.00000 233 -1.2664 2.00000 234 -1.2198 2.00000 235 -1.1203 2.00000 236 -1.1041 2.00000 237 -1.0507 2.00000 238 -1.0413 2.00000 239 -0.9944 2.00000 240 -0.9484 2.00000 241 -0.8873 2.00000 242 -0.8813 2.00000 243 -0.8729 2.00000 244 -0.8655 2.00000 245 -0.8553 2.00000 246 -0.8176 2.00000 247 -0.7970 2.00000 248 -0.7602 2.00000 249 -0.7537 2.00000 250 -0.7427 2.00000 251 -0.7422 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7.58441 0.001943 0.008260 -0.014851 11.16878 1.90616 1.76090 -0.001943 0.008260 0.014851 20.10190 2.44117 5.30759 0.031957 0.018029 -0.010310 18.06505 2.44117 4.14073 -0.031957 0.018029 0.010310 8.33561 5.44129 4.08923 -0.031957 -0.018029 0.010310 10.37246 5.44129 5.25608 0.031957 -0.018029 -0.010310 20.09719 1.68691 6.69713 0.009549 -0.003232 -0.028750 18.06976 1.68691 2.75119 -0.009549 -0.003232 0.028750 8.34032 6.19556 2.69968 -0.009549 0.003232 0.028750 10.36774 6.19556 6.64563 0.009549 0.003232 -0.028750 3.64172 1.93515 3.07788 0.000292 0.017000 -0.018133 15.06635 1.93515 6.26743 -0.000292 0.017000 0.018133 24.79579 5.94732 6.31893 -0.000292 -0.017000 0.018133 13.37116 5.94732 3.12939 0.000292 -0.017000 -0.018133 22.16328 3.12559 2.81796 -0.012405 0.018348 -0.028403 16.00367 3.12559 6.63036 0.012405 0.018348 0.028403 6.27423 4.75687 6.57885 0.012405 -0.018348 0.028403 12.43383 4.75687 2.76646 -0.012405 -0.018348 -0.028403 13.02983 0.00000 7.69341 -0.004868 -0.000000 -0.004685 5.67824 0.00000 1.65190 0.004868 -0.000000 0.004685 12.06850 0.00000 8.96879 0.016684 -0.000000 0.006968 6.63956 0.00000 0.37651 -0.016684 -0.000000 -0.006968 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8931856219 eV energy without entropy= -690.8931856219 energy(sigma->0) = -690.89318562 d Force = 0.2294732E-02[ 0.181E-02, 0.278E-02] d Energy = 0.2290090E-02 0.464E-05 d Force =-0.8526860E+00[-0.855E+00,-0.851E+00] d Ewald =-0.4299515E+00-0.423E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002290 1 .order -0.002277 -0.002760 -0.001794 (g-gl).g = 0.824E-02 g.g = 0.960E-02 gl.gl = 0.117E-01 g(Force) = 0.950E-02 g(Stress)= 0.104E-03 ortho =-0.793E-04 gamma = 0.70477 trial = 0.28924 opt step = 0.82600 (harmonic = 0.82600) maximal distance =0.00900253 next E = -690.894837 (d E = -0.00394) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4484245E-02 (-0.1681674E+00) number of electron 559.9999947 magnetization augmentation part 35.0682343 magnetization free energy = -0.677525303363E+03 energy without entropy= -0.677525303363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.3542214E-02 (-0.4023604E-02) number of electron 559.9999947 magnetization augmentation part 35.0723799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 0.8711 free energy = -0.677528845576E+03 energy without entropy= -0.677528845576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1726201E-03 (-0.7998242E-04) number of electron 559.9999947 magnetization augmentation part 35.0721519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 1.0437 1.9705 free energy = -0.677528672956E+03 energy without entropy= -0.677528672956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.9462739E-05 (-0.6129747E-04) number of electron 559.9999947 magnetization augmentation part 35.0711343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 2.2077 0.9896 0.9228 free energy = -0.677528663494E+03 energy without entropy= -0.677528663494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6985763E-05 (-0.9757247E-05) number of electron 559.9999947 magnetization augmentation part 35.0711343 magnetization free energy = -0.677528670479E+03 energy without entropy= -0.677528670479E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7229 2 -34.7229 3 -34.5614 4 -34.5614 5 -34.4430 6 -34.4430 7 -34.4430 8 -34.4430 9 -38.0810 10 -38.6008 11 -38.3461 12 -38.3461 13 -38.4554 14 -38.4555 15 -38.4554 16 -38.4555 17 -94.6082 18 -94.6082 19 -94.6082 20 -94.6082 21 -94.5271 22 -94.5271 23 -94.5271 24 -94.5271 25 -93.5582 26 -93.5582 27 -93.0082 28 -93.0082 29 -92.8821 30 -92.8821 31 -92.8821 32 -92.8821 33 -74.2581 34 -74.2581 35 -74.2581 36 -74.2581 37 -74.2760 38 -74.2760 39 -74.2760 40 -74.2760 41 -74.1327 42 -74.1327 43 -74.1327 44 -74.1327 45 -74.1626 46 -74.1626 47 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9.4529 0.00000 346 9.4938 0.00000 347 9.5140 0.00000 348 9.5404 0.00000 349 9.5431 0.00000 350 9.5794 0.00000 351 9.6008 0.00000 352 9.6667 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4653 2.00000 2 -27.4653 2.00000 3 -27.3186 2.00000 4 -27.3186 2.00000 5 -27.1917 2.00000 6 -27.1916 2.00000 7 -27.1853 2.00000 8 -27.1852 2.00000 9 -23.1637 2.00000 10 -23.1540 2.00000 11 -23.0962 2.00000 12 -23.0910 2.00000 13 -23.0234 2.00000 14 -23.0166 2.00000 15 -22.9538 2.00000 16 -22.9498 2.00000 17 -19.7104 2.00000 18 -19.6827 2.00000 19 -19.5839 2.00000 20 -19.5405 2.00000 21 -19.4501 2.00000 22 -19.4454 2.00000 23 -19.4162 2.00000 24 -19.4028 2.00000 25 -19.3705 2.00000 26 -19.3656 2.00000 27 -19.3587 2.00000 28 -19.3517 2.00000 29 -19.3434 2.00000 30 -19.3390 2.00000 31 -19.2263 2.00000 32 -19.2252 2.00000 33 -19.1897 2.00000 34 -19.1879 2.00000 35 -19.1632 2.00000 36 -19.1500 2.00000 37 -18.9939 2.00000 38 -18.9463 2.00000 39 -18.9348 2.00000 40 -18.9091 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0.031104 12.43507 4.75354 2.76453 -0.019696 -0.020594 -0.031104 13.02624 0.00000 7.68951 0.075990 0.000000 -0.021659 5.68122 0.00000 1.65646 -0.075990 0.000000 0.021659 12.06737 0.00000 8.96537 0.023425 0.000000 0.021670 6.64008 0.00000 0.38061 -0.023425 0.000000 -0.021670 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8948712571 eV energy without entropy= -690.8948712571 energy(sigma->0) = -690.89487126 d Force = 0.1716854E-02[ 0.671E-04, 0.337E-02] d Energy = 0.1685635E-02 0.312E-04 d Force =-0.1591939E+01[-0.160E+01,-0.159E+01] d Ewald =-0.8075141E+00-0.784E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1690885E-02 (-0.7434124E-01) number of electron 559.9999952 magnetization augmentation part 35.0673383 magnetization free energy = -0.677530354379E+03 energy without entropy= -0.677530354379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1587049E-02 (-0.1762906E-02) number of electron 559.9999952 magnetization augmentation part 35.0649086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 1.0300 free energy = -0.677531941428E+03 energy without entropy= -0.677531941428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.9100576E-04 (-0.3253013E-04) number of electron 559.9999952 magnetization augmentation part 35.0631410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5656 1.0492 2.0820 free energy = -0.677531850422E+03 energy without entropy= -0.677531850422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.2538480E-05 (-0.2231729E-04) number of electron 559.9999952 magnetization augmentation part 35.0626733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 2.3163 1.0789 1.0789 free energy = -0.677531852961E+03 energy without entropy= -0.677531852961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) :-0.2147885E-05 (-0.3561427E-05) number of electron 559.9999952 magnetization augmentation part 35.0626733 magnetization free energy = -0.677531855109E+03 energy without entropy= -0.677531855109E+03 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0.361E-14 0.147E-13 0.711E-14 -.605E-11 0.543E-11 0.954E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27827 0.00000 4.06281 0.009226 -0.000000 -0.021405 5.43062 0.00000 5.28442 -0.009226 -0.000000 0.021405 3.01528 0.00000 8.53083 0.009269 -0.000000 -0.010784 15.69361 0.00000 0.81640 -0.009269 -0.000000 0.010784 22.63032 4.96979 7.92082 -0.009168 -0.002507 0.001826 15.53771 4.96979 1.53065 0.009168 -0.002507 -0.001826 5.80814 2.91211 1.47853 0.009168 0.002507 -0.001826 12.90075 2.91211 7.86870 -0.009168 0.002507 0.001826 9.35444 0.00000 4.67362 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.48966 3.94095 4.64756 -0.000000 -0.000000 0.000000 14.21923 3.94095 4.69968 -0.000000 -0.000000 0.000000 19.30520 3.99118 2.42285 -0.000305 0.021304 -0.019646 18.86283 3.99118 7.02862 0.000305 0.021304 0.019646 9.13326 3.89072 6.97650 0.000305 -0.021304 0.019646 9.57563 3.89072 2.37073 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11.17269 1.90835 1.76321 0.002576 0.005418 0.014323 20.09910 2.45003 5.30626 0.016426 0.008957 0.020619 18.06893 2.45003 4.14520 -0.016426 0.008957 -0.020619 8.33936 5.43188 4.09309 -0.016426 -0.008957 -0.020619 10.36952 5.43188 5.25415 0.016426 -0.008957 0.020619 20.10060 1.68795 6.69254 0.010109 -0.004482 -0.032453 18.06743 1.68795 2.75893 -0.010109 -0.004482 0.032453 8.33786 6.19396 2.70681 -0.010109 0.004482 0.032453 10.37103 6.19396 6.64042 0.010109 0.004482 -0.032453 3.63933 1.93705 3.07605 0.008969 0.007226 -0.014764 15.06955 1.93705 6.27119 -0.008969 0.007226 0.014764 24.79912 5.94485 6.32330 -0.008969 -0.007226 0.014764 13.36891 5.94485 3.12816 0.008969 -0.007226 -0.014764 22.16623 3.13047 2.81537 0.016732 0.011646 -0.008941 16.00180 3.13047 6.63610 -0.016732 0.011646 0.008941 6.27223 4.75144 6.58398 -0.016732 -0.011646 0.008941 12.43666 4.75144 2.76326 0.016732 -0.011646 -0.008941 13.02644 0.00000 7.68736 0.030955 -0.000000 -0.008776 5.68245 0.00000 1.65987 -0.030955 -0.000000 0.008776 12.06827 0.00000 8.96421 0.020983 -0.000000 0.023768 6.64062 0.00000 0.38302 -0.020983 -0.000000 -0.023768 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8971927701 eV energy without entropy= -690.8971927701 energy(sigma->0) = -690.89719277 d Force = 0.2260249E-02[ 0.138E-02, 0.314E-02] d Energy = 0.2321513E-02-0.613E-04 d Force = 0.2327840E+01[ 0.233E+01, 0.233E+01] d Ewald = 0.1503956E+01 0.824E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002322 1 .order -0.002296 -0.003223 -0.001370 (g-gl).g = 0.102E-01 g.g = 0.101E-01 gl.gl = 0.960E-02 g(Force) = 0.974E-02 g(Stress)= 0.374E-03 ortho = 0.173E-04 gamma = 1.06031 trial = 0.31810 opt step = 0.55322 (harmonic = 0.55322) maximal distance =0.00704537 next E = -690.897674 (d E = -0.00280) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3497213E-03 (-0.4062737E-01) number of electron 559.9999956 magnetization augmentation part 35.0602238 magnetization free energy = -0.677532202682E+03 energy without entropy= -0.677532202682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.8634674E-03 (-0.9580642E-03) number of electron 559.9999956 magnetization augmentation part 35.0585275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0301 1.0301 free energy = -0.677533066149E+03 energy without entropy= -0.677533066149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.5028932E-04 (-0.1772549E-04) number of electron 559.9999956 magnetization augmentation part 35.0573150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 1.0504 2.0802 free energy = -0.677533015860E+03 energy without entropy= -0.677533015860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1136497E-05 (-0.1222697E-04) number of electron 559.9999956 magnetization augmentation part 35.0570117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.3262 1.0732 1.0732 free energy = -0.677533016997E+03 energy without entropy= -0.677533016997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.1153036E-05 (-0.1870949E-05) number of electron 559.9999956 magnetization augmentation part 35.0570117 magnetization free energy = -0.677533018150E+03 energy without entropy= -0.677533018150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7254 2 -34.7254 3 -34.5598 4 -34.5598 5 -34.4433 6 -34.4434 7 -34.4433 8 -34.4434 9 -38.0886 10 -38.5992 11 -38.3423 12 -38.3423 13 -38.4563 14 -38.4563 15 -38.4563 16 -38.4563 17 -94.6090 18 -94.6090 19 -94.6090 20 -94.6090 21 -94.5358 22 -94.5358 23 -94.5358 24 -94.5358 25 -93.5578 26 -93.5578 27 -93.0129 28 -93.0129 29 -92.8844 30 -92.8844 31 -92.8844 32 -92.8844 33 -74.2626 34 -74.2626 35 -74.2626 36 -74.2626 37 -74.2681 38 -74.2681 39 -74.2681 40 -74.2681 41 -74.1437 42 -74.1437 43 -74.1437 44 -74.1437 45 -74.1695 46 -74.1695 47 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-38.1714 129 -38.2486 130 -38.2486 E-fermi : 0.1827 XC(G=0): -8.9133 alpha+bet : -8.3061 Fermi energy: 0.1826542756 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4677 2.00000 2 -27.4677 2.00000 3 -27.3173 2.00000 4 -27.3172 2.00000 5 -27.1922 2.00000 6 -27.1920 2.00000 7 -27.1859 2.00000 8 -27.1856 2.00000 9 -23.1631 2.00000 10 -23.1517 2.00000 11 -23.0938 2.00000 12 -23.0903 2.00000 13 -23.0141 2.00000 14 -23.0079 2.00000 15 -22.9449 2.00000 16 -22.9400 2.00000 17 -19.7029 2.00000 18 -19.6739 2.00000 19 -19.5770 2.00000 20 -19.5303 2.00000 21 -19.4472 2.00000 22 -19.4387 2.00000 23 -19.4141 2.00000 24 -19.3807 2.00000 25 -19.3684 2.00000 26 -19.3683 2.00000 27 -19.3517 2.00000 28 -19.3462 2.00000 29 -19.3375 2.00000 30 -19.3272 2.00000 31 -19.2178 2.00000 32 -19.2157 2.00000 33 -19.1818 2.00000 34 -19.1792 2.00000 35 -19.1567 2.00000 36 -19.1386 2.00000 37 -18.9984 2.00000 38 -18.9463 2.00000 39 -18.9380 2.00000 40 -18.9141 2.00000 41 -18.8956 2.00000 42 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18.05824 1.42155 0.61363 -0.027618 0.063413 -0.037578 8.32826 6.46042 0.56123 -0.027618 -0.063413 -0.037578 10.38169 6.46042 8.78694 0.027618 -0.063413 0.037578 20.84412 2.83098 1.60136 0.013727 -0.011340 -0.034162 17.32578 2.83098 7.85160 -0.013727 -0.011340 0.034162 7.59580 5.05099 7.79920 -0.013727 0.011340 0.034162 11.11414 5.05099 1.54896 0.013727 0.011340 -0.034162 22.45579 5.31519 4.99395 -0.007338 -0.012831 -0.001585 15.71412 5.31519 4.45901 0.007338 -0.012831 0.001585 5.98414 2.56678 4.40661 0.007338 0.012831 0.001585 12.72580 2.56678 4.94155 -0.007338 0.012831 -0.001585 3.37753 2.67302 0.10099 -0.062975 -0.016625 0.002860 15.33242 2.67302 9.24718 0.062975 -0.016625 -0.002860 25.06240 5.20895 9.29958 0.062975 0.016625 -0.002860 13.10751 5.20895 0.15339 -0.062975 0.016625 0.002860 0.66567 0.00000 1.96169 0.029151 -0.000000 0.019426 18.04427 0.00000 7.38647 -0.029151 -0.000000 -0.019426 9.83373 0.00000 6.63217 -0.039875 -0.000000 0.025162 8.87621 0.00000 2.71599 0.039875 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10.66588 2.63493 0.51350 -0.003676 -0.023126 0.018181 20.90438 5.97295 1.81658 -0.010844 -0.010046 0.008734 17.26553 5.97295 7.63639 0.010844 -0.010046 -0.008734 7.53555 1.90902 7.58399 0.010844 0.010046 -0.008734 11.17440 1.90902 1.76418 -0.010844 0.010046 0.008734 20.09935 2.45271 5.30620 0.004683 0.006803 0.036621 18.07055 2.45271 4.14676 -0.004683 0.006803 -0.036621 8.34057 5.42927 4.09437 -0.004683 -0.006803 -0.036621 10.36937 5.42927 5.25380 0.004683 -0.006803 0.036621 20.10257 1.68819 6.69142 0.001613 0.003721 -0.039691 18.06734 1.68819 2.76154 -0.001613 0.003721 0.039691 8.33736 6.19379 2.70915 -0.001613 -0.003721 0.039691 10.37259 6.19379 6.63902 0.001613 -0.003721 -0.039691 3.63886 1.93782 3.07551 0.012331 -0.004661 -0.013819 15.07108 1.93782 6.27266 -0.012331 -0.004661 0.013819 24.80107 5.94415 6.32505 -0.012331 0.004661 0.013819 13.36884 5.94415 3.12791 0.012331 0.004661 -0.013819 22.16782 3.13209 2.81471 0.043449 0.004955 0.007532 16.00209 3.13209 6.63825 -0.043449 0.004955 -0.007532 6.27211 4.74988 6.58585 -0.043449 -0.004955 -0.007532 12.43783 4.74988 2.76232 0.043449 -0.004955 0.007532 13.02659 0.00000 7.68577 -0.001676 -0.000000 0.000648 5.68335 0.00000 1.66239 0.001676 -0.000000 -0.000648 12.06892 0.00000 8.96335 0.019202 -0.000000 0.025285 6.64102 0.00000 0.38481 -0.019202 -0.000000 -0.025285 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8977101673 eV energy without entropy= -690.8977101673 energy(sigma->0) = -690.89771017 d Force = 0.5283860E-03[ 0.366E-04, 0.102E-02] d Energy = 0.5173972E-03 0.110E-04 d Force = 0.1717068E+01[ 0.172E+01, 0.172E+01] d Ewald = 0.1107959E+01 0.609E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.9489693E-03 (-0.9079853E-01) number of electron 559.9999964 magnetization augmentation part 35.0556706 magnetization free energy = -0.677532068027E+03 energy without entropy= -0.677532068027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.1777003E-02 (-0.2013246E-02) number of electron 559.9999964 magnetization augmentation part 35.0573030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 0.9164 free energy = -0.677533845031E+03 energy without entropy= -0.677533845031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1092488E-03 (-0.3788890E-04) number of electron 559.9999964 magnetization augmentation part 35.0577013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 1.0638 2.0008 free energy = -0.677533735782E+03 energy without entropy= -0.677533735782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1676989E-04 (-0.3034027E-04) number of electron 559.9999964 magnetization augmentation part 35.0574810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.2781 0.9917 0.9917 free energy = -0.677533719012E+03 energy without entropy= -0.677533719012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.5427377E-05 (-0.5523304E-05) number of electron 559.9999964 magnetization augmentation part 35.0574810 magnetization free energy = -0.677533724439E+03 energy without entropy= -0.677533724439E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7274 2 -34.7274 3 -34.5618 4 -34.5618 5 -34.4448 6 -34.4448 7 -34.4448 8 -34.4448 9 -38.0802 10 -38.6020 11 -38.3424 12 -38.3424 13 -38.4547 14 -38.4547 15 -38.4547 16 -38.4547 17 -94.6076 18 -94.6076 19 -94.6076 20 -94.6076 21 -94.5340 22 -94.5340 23 -94.5340 24 -94.5340 25 -93.5599 26 -93.5599 27 -93.0172 28 -93.0172 29 -92.8883 30 -92.8883 31 -92.8883 32 -92.8883 33 -74.2583 34 -74.2583 35 -74.2583 36 -74.2583 37 -74.2692 38 -74.2692 39 -74.2692 40 -74.2692 41 -74.1381 42 -74.1381 43 -74.1381 44 -74.1381 45 -74.1621 46 -74.1621 47 -74.1621 48 -74.1621 49 -74.2626 50 -74.2626 51 -74.2626 52 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XC(G=0): -8.9135 alpha+bet : -8.3065 Fermi energy: 0.1808680208 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4694 2.00000 2 -27.4694 2.00000 3 -27.3193 2.00000 4 -27.3192 2.00000 5 -27.1936 2.00000 6 -27.1935 2.00000 7 -27.1873 2.00000 8 -27.1871 2.00000 9 -23.1593 2.00000 10 -23.1479 2.00000 11 -23.0902 2.00000 12 -23.0867 2.00000 13 -23.0193 2.00000 14 -23.0132 2.00000 15 -22.9504 2.00000 16 -22.9456 2.00000 17 -19.7043 2.00000 18 -19.6752 2.00000 19 -19.5776 2.00000 20 -19.5304 2.00000 21 -19.4478 2.00000 22 -19.4395 2.00000 23 -19.4142 2.00000 24 -19.3783 2.00000 25 -19.3703 2.00000 26 -19.3641 2.00000 27 -19.3498 2.00000 28 -19.3498 2.00000 29 -19.3362 2.00000 30 -19.3205 2.00000 31 -19.2102 2.00000 32 -19.2079 2.00000 33 -19.1776 2.00000 34 -19.1751 2.00000 35 -19.1523 2.00000 36 -19.1344 2.00000 37 -18.9911 2.00000 38 -18.9380 2.00000 39 -18.9359 2.00000 40 -18.9076 2.00000 41 -18.8960 2.00000 42 -18.8925 2.00000 43 -18.8794 2.00000 44 -18.8508 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2.00000 145 -5.7910 2.00000 146 -5.7848 2.00000 147 -5.5790 2.00000 148 -5.5419 2.00000 149 -4.9955 2.00000 150 -4.9938 2.00000 151 -4.6603 2.00000 152 -4.6079 2.00000 153 -4.5973 2.00000 154 -4.5410 2.00000 155 -4.5307 2.00000 156 -4.4944 2.00000 157 -4.4453 2.00000 158 -4.4003 2.00000 159 -4.3738 2.00000 160 -4.2617 2.00000 161 -4.2607 2.00000 162 -4.2385 2.00000 163 -4.2182 2.00000 164 -4.1633 2.00000 165 -4.1016 2.00000 166 -4.0941 2.00000 167 -4.0281 2.00000 168 -3.9751 2.00000 169 -3.5790 2.00000 170 -3.5618 2.00000 171 -3.5566 2.00000 172 -3.4973 2.00000 173 -3.3684 2.00000 174 -3.3570 2.00000 175 -3.3223 2.00000 176 -3.1923 2.00000 177 -3.1824 2.00000 178 -3.1704 2.00000 179 -3.1558 2.00000 180 -3.0400 2.00000 181 -3.0090 2.00000 182 -2.9991 2.00000 183 -2.9824 2.00000 184 -2.9751 2.00000 185 -2.9237 2.00000 186 -2.9157 2.00000 187 -2.8995 2.00000 188 -2.8834 2.00000 189 -2.8651 2.00000 190 -2.8512 2.00000 191 -2.7498 2.00000 192 -2.7082 2.00000 193 -2.7070 2.00000 194 -2.6914 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-0.009717 0.006255 12.43866 4.74766 2.76094 0.011518 -0.009717 -0.006255 13.02511 0.00000 7.68311 -0.040461 -0.000000 0.009467 5.68392 0.00000 1.66572 0.040461 -0.000000 -0.009467 12.06862 0.00000 8.96207 0.014183 -0.000000 0.001477 6.64040 0.00000 0.38677 -0.014183 -0.000000 -0.001477 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9001056439 eV energy without entropy= -690.9001056439 energy(sigma->0) = -690.90010564 d Force = 0.2335577E-02[ 0.153E-02, 0.314E-02] d Energy = 0.2395477E-02-0.599E-04 d Force =-0.8759952E+00[-0.878E+00,-0.874E+00] d Ewald =-0.5901559E+00-0.286E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002395 1 .order -0.002378 -0.003193 -0.001563 (g-gl).g = 0.896E-02 g.g = 0.882E-02 gl.gl = 0.101E-01 g(Force) = 0.845E-02 g(Stress)= 0.372E-03 ortho =-0.892E-04 gamma = 0.88560 trial = 0.36513 opt step = 0.71528 (harmonic = 0.71528) maximal distance =0.00792696 next E = -690.900838 (d E = -0.00313) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2391458E-02 (-0.8349655E-01) number of electron 559.9999974 magnetization augmentation part 35.0555776 magnetization free energy = -0.677531327554E+03 energy without entropy= -0.677531327554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.1651569E-02 (-0.1865343E-02) number of electron 559.9999974 magnetization augmentation part 35.0570436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 0.9254 free energy = -0.677532979123E+03 energy without entropy= -0.677532979123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1005457E-03 (-0.3367278E-04) number of electron 559.9999974 magnetization augmentation part 35.0573569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 1.0670 2.0083 free energy = -0.677532878577E+03 energy without entropy= -0.677532878577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1419912E-04 (-0.2720016E-04) number of electron 559.9999974 magnetization augmentation part 35.0571175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2995 1.0033 1.0033 free energy = -0.677532864378E+03 energy without entropy= -0.677532864378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.4749541E-05 (-0.5070389E-05) number of electron 559.9999974 magnetization augmentation part 35.0571175 magnetization free energy = -0.677532869127E+03 energy without entropy= -0.677532869127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7294 2 -34.7294 3 -34.5642 4 -34.5642 5 -34.4465 6 -34.4465 7 -34.4465 8 -34.4465 9 -38.0709 10 -38.6048 11 -38.3430 12 -38.3430 13 -38.4527 14 -38.4527 15 -38.4527 16 -38.4527 17 -94.6056 18 -94.6056 19 -94.6056 20 -94.6056 21 -94.5327 22 -94.5327 23 -94.5327 24 -94.5327 25 -93.5620 26 -93.5620 27 -93.0217 28 -93.0217 29 -92.8919 30 -92.8919 31 -92.8919 32 -92.8919 33 -74.2543 34 -74.2543 35 -74.2543 36 -74.2543 37 -74.2696 38 -74.2696 39 -74.2696 40 -74.2696 41 -74.1324 42 -74.1324 43 -74.1324 44 -74.1324 45 -74.1546 46 -74.1546 47 -74.1546 48 -74.1546 49 -74.2627 50 -74.2627 51 -74.2627 52 -74.2627 53 -74.1910 54 -74.1910 55 -74.1910 56 -74.1910 57 -74.2759 58 -74.2759 59 -74.2759 60 -74.2759 61 -73.9061 62 -73.9061 63 -73.9061 64 -73.9061 65 -74.7394 66 -74.7394 67 -74.0070 68 -74.0070 69 -74.5880 70 -74.5880 71 -74.5880 72 -74.5880 73 -74.4691 74 -74.4691 75 -74.4691 76 -74.4691 77 -74.9143 78 -74.9143 79 -74.9143 80 -74.9143 81 -74.6387 82 -74.6387 83 -74.6387 84 -74.6387 85 -74.6336 86 -74.6336 87 -38.2501 88 -38.2501 89 -38.6180 90 -38.6180 91 -37.2978 92 -37.2978 93 -38.0552 94 -38.0552 95 -37.6791 96 -37.6790 97 -37.6791 98 -37.6790 99 -38.0948 100 -38.0949 101 -38.0948 102 -38.0949 103 -37.9951 104 -37.9951 105 -37.9951 106 -37.9951 107 -37.8553 108 -37.8551 109 -37.8553 110 -37.8551 111 -38.4738 112 -38.4738 113 -38.4738 114 -38.4738 115 -38.4747 116 -38.4747 117 -38.4747 118 -38.4747 119 -38.1349 120 -38.1348 121 -38.1349 122 -38.1348 123 -37.9355 124 -37.9356 125 -37.9355 126 -37.9356 127 -38.1411 128 -38.1411 129 -38.2347 130 -38.2347 E-fermi : 0.1771 XC(G=0): -8.9138 alpha+bet : -8.3069 Fermi energy: 0.1771317960 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4714 2.00000 2 -27.4713 2.00000 3 -27.3217 2.00000 4 -27.3215 2.00000 5 -27.1953 2.00000 6 -27.1951 2.00000 7 -27.1890 2.00000 8 -27.1888 2.00000 9 -23.1552 2.00000 10 -23.1438 2.00000 11 -23.0862 2.00000 12 -23.0827 2.00000 13 -23.0245 2.00000 14 -23.0184 2.00000 15 -22.9558 2.00000 16 -22.9511 2.00000 17 -19.7055 2.00000 18 -19.6763 2.00000 19 -19.5781 2.00000 20 -19.5303 2.00000 21 -19.4490 2.00000 22 -19.4409 2.00000 23 -19.4153 2.00000 24 -19.3750 2.00000 25 -19.3734 2.00000 26 -19.3604 2.00000 27 -19.3527 2.00000 28 -19.3517 2.00000 29 -19.3304 2.00000 30 -19.3135 2.00000 31 -19.2035 2.00000 32 -19.2009 2.00000 33 -19.1739 2.00000 34 -19.1713 2.00000 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-0.009046 -0.011571 22.16817 3.13663 2.81267 -0.019080 0.014333 -0.019558 15.99742 3.13663 6.64292 0.019080 0.014333 0.019558 6.26870 4.74552 6.58986 0.019080 -0.014333 0.019558 12.43945 4.74552 2.75962 -0.019080 -0.014333 -0.019558 13.02368 0.00000 7.68056 -0.077636 0.000000 0.017976 5.68446 0.00000 1.66892 0.077636 -0.000000 -0.017976 12.06834 0.00000 8.96084 0.009230 0.000000 -0.021645 6.63981 0.00000 0.38865 -0.009230 0.000000 0.021645 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9008559246 eV energy without entropy= -690.9008559246 energy(sigma->0) = -690.90085592 d Force = 0.7262111E-03[-0.193E-04, 0.147E-02] d Energy = 0.7502807E-03-0.241E-04 d Force =-0.8438838E+00[-0.846E+00,-0.842E+00] d Ewald =-0.5700356E+00-0.274E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.2314446E-02 (-0.6995816E-01) number of electron 559.9999982 magnetization augmentation part 35.0568231 magnetization free energy = -0.677530549932E+03 energy without entropy= -0.677530549932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1349642E-02 (-0.1555569E-02) number of electron 559.9999982 magnetization augmentation part 35.0618211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 1.0092 free energy = -0.677531899574E+03 energy without entropy= -0.677531899574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.7761290E-04 (-0.3333093E-04) number of electron 559.9999982 magnetization augmentation part 35.0635480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 1.0526 2.0860 free energy = -0.677531821961E+03 energy without entropy= -0.677531821961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2113571E-05 (-0.2037093E-04) number of electron 559.9999982 magnetization augmentation part 35.0631511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.3671 1.0315 1.0315 free energy = -0.677531824075E+03 energy without entropy= -0.677531824075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.3629255E-05 (-0.3203732E-05) number of electron 559.9999982 magnetization augmentation part 35.0631511 magnetization free energy = -0.677531827704E+03 energy without entropy= -0.677531827704E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7295 2 -34.7295 3 -34.5612 4 -34.5612 5 -34.4446 6 -34.4446 7 -34.4446 8 -34.4446 9 -38.0699 10 -38.6060 11 -38.3402 12 -38.3402 13 -38.4563 14 -38.4563 15 -38.4563 16 -38.4563 17 -94.6057 18 -94.6057 19 -94.6057 20 -94.6057 21 -94.5293 22 -94.5292 23 -94.5293 24 -94.5292 25 -93.5573 26 -93.5573 27 -93.0234 28 -93.0234 29 -92.8883 30 -92.8883 31 -92.8883 32 -92.8883 33 -74.2607 34 -74.2607 35 -74.2607 36 -74.2607 37 -74.2719 38 -74.2719 39 -74.2719 40 -74.2719 41 -74.1327 42 -74.1327 43 -74.1327 44 -74.1327 45 -74.1580 46 -74.1580 47 -74.1580 48 -74.1580 49 -74.2609 50 -74.2609 51 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----------------------------------------------------------------------------------------------- -.615E-10 -.627E-10 0.117E-09 0.272E-12 0.819E-13 -.568E-12 -.133E-13 0.231E-13 0.533E-14 -.534E-11 -.399E-11 -.946E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28117 0.00000 4.05497 0.001670 0.000000 -0.009543 5.42510 0.00000 5.29407 -0.001670 0.000000 0.009543 3.01232 0.00000 8.53259 0.013629 0.000000 -0.011887 15.69396 0.00000 0.81645 -0.013629 0.000000 0.011887 22.62506 4.96725 7.92149 -0.004738 0.001144 -0.000118 15.53668 4.96725 1.53372 0.004738 0.001144 0.000118 5.80895 2.91475 1.48063 0.004738 -0.001144 0.000118 12.89732 2.91475 7.86841 -0.004738 -0.001144 -0.000118 9.35314 0.00000 4.67452 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48927 3.94100 4.64798 -0.000000 0.000000 0.000000 14.21700 3.94100 4.70106 -0.000000 0.000000 0.000000 19.30244 3.99269 2.42248 -0.006452 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-0.027088 -0.012934 -0.022523 13.02047 0.00000 7.67752 -0.035067 0.000000 0.007268 5.68580 0.00000 1.67153 0.035067 0.000000 -0.007268 12.06745 0.00000 8.95848 0.009857 0.000000 -0.015599 6.63882 0.00000 0.39057 -0.009857 0.000000 0.015599 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9031043610 eV energy without entropy= -690.9031043610 energy(sigma->0) = -690.90310436 d Force = 0.2210319E-02[ 0.147E-02, 0.295E-02] d Energy = 0.2248436E-02-0.381E-04 d Force =-0.2750761E+01[-0.275E+01,-0.275E+01] d Ewald =-0.1586503E+01-0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002248 1 .order -0.002242 -0.003023 -0.001462 (g-gl).g = 0.104E-01 g.g = 0.105E-01 gl.gl = 0.882E-02 g(Force) = 0.102E-01 g(Stress)= 0.237E-03 ortho =-0.519E-04 gamma = 1.17663 trial = 0.29011 opt step = 0.56158 (harmonic = 0.56158) maximal distance =0.00784320 next E = -690.903782 (d E = -0.00293) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.3484171E-02 (-0.6128990E-01) number of electron 559.9999989 magnetization augmentation part 35.0627103 magnetization free energy = -0.677528339904E+03 energy without entropy= -0.677528339904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1181449E-02 (-0.1361206E-02) number of electron 559.9999989 magnetization augmentation part 35.0673050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 1.0100 free energy = -0.677529521353E+03 energy without entropy= -0.677529521353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.7016121E-04 (-0.2907489E-04) number of electron 559.9999989 magnetization augmentation part 35.0689274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 1.0512 2.1018 free energy = -0.677529451192E+03 energy without entropy= -0.677529451192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4981848E-06 (-0.1809690E-04) number of electron 559.9999989 magnetization augmentation part 35.0685493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.3723 1.0308 1.0308 free energy = -0.677529451690E+03 energy without entropy= -0.677529451690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) :-0.3110559E-05 (-0.2980198E-05) number of electron 559.9999989 magnetization augmentation part 35.0685493 magnetization free energy = -0.677529454800E+03 energy without entropy= -0.677529454800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7292 2 -34.7292 3 -34.5572 4 -34.5572 5 -34.4420 6 -34.4420 7 -34.4420 8 -34.4420 9 -38.0709 10 -38.6069 11 -38.3373 12 -38.3373 13 -38.4605 14 -38.4605 15 -38.4605 16 -38.4605 17 -94.6065 18 -94.6065 19 -94.6065 20 -94.6065 21 -94.5259 22 -94.5258 23 -94.5259 24 -94.5258 25 -93.5524 26 -93.5524 27 -93.0246 28 -93.0246 29 -92.8849 30 -92.8849 31 -92.8849 32 -92.8849 33 -74.2664 34 -74.2664 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10.80374 1.36901 4.18971 -0.003040 -0.003587 -0.001691 20.10505 1.42451 8.84026 -0.030724 -0.031808 -0.004614 18.05308 1.42451 0.61460 0.030724 -0.031808 0.004614 8.32628 6.45735 0.56149 0.030724 0.031808 0.004614 10.37824 6.45735 8.78714 -0.030724 0.031808 -0.004614 20.83947 2.83218 1.60101 -0.026046 -0.003379 0.050463 17.31866 2.83218 7.85385 0.026046 -0.003379 -0.050463 7.59185 5.04968 7.80074 0.026046 0.003379 -0.050463 11.11267 5.04968 1.54789 -0.026046 0.003379 0.050463 22.45067 5.31430 4.99523 -0.010830 0.003578 -0.002078 15.70746 5.31430 4.45963 0.010830 0.003578 0.002078 5.98065 2.56757 4.40651 0.010830 -0.003578 0.002078 12.72387 2.56757 4.94211 -0.010830 -0.003578 -0.002078 3.37521 2.66979 0.09905 0.012749 0.007103 -0.001603 15.32931 2.66979 9.24958 -0.012749 0.007103 0.001603 25.05612 5.21208 9.30269 -0.012749 -0.007103 0.001603 13.10202 5.21208 0.15216 0.012749 -0.007103 -0.001603 0.66502 0.00000 1.96319 -0.004656 -0.000000 0.005306 18.03950 0.00000 7.38544 0.004656 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17.76330 5.24514 8.88359 0.004835 0.016427 0.025297 8.03649 2.63672 8.83047 0.004835 -0.016427 0.025297 10.66803 2.63672 0.51815 -0.004835 -0.016427 -0.025297 20.90213 5.96846 1.82157 0.004234 0.008763 0.019192 17.25600 5.96846 7.63329 -0.004234 0.008763 -0.019192 7.52920 1.91341 7.58017 -0.004234 -0.008763 -0.019192 11.17532 1.91341 1.76846 0.004234 -0.008763 0.019192 20.09026 2.46731 5.30503 0.022924 0.019015 -0.017239 18.06787 2.46731 4.14983 -0.022924 0.019015 0.017239 8.34106 5.41456 4.09671 -0.022924 -0.019015 0.017239 10.36346 5.41456 5.25192 0.022924 -0.019015 -0.017239 20.10123 1.68977 6.67827 0.020413 -0.032108 -0.000180 18.05690 1.68977 2.77659 -0.020413 -0.032108 0.000180 8.33010 6.19210 2.72347 -0.020413 0.032108 0.000180 10.37443 6.19210 6.62515 0.020413 0.032108 -0.000180 3.63526 1.94160 3.07025 0.009176 0.006656 -0.011743 15.06926 1.94160 6.27838 -0.009176 0.006656 0.011743 24.79606 5.94027 6.33149 -0.009176 -0.006656 0.011743 13.36207 5.94027 3.12337 0.009176 -0.006656 -0.011743 22.16612 3.14104 2.80872 -0.034247 0.011585 -0.025313 15.99202 3.14104 6.64614 0.034247 0.011585 0.025313 6.26521 4.74083 6.59302 0.034247 -0.011585 0.025313 12.43931 4.74083 2.75560 -0.034247 -0.011585 -0.025313 13.01747 0.00000 7.67466 0.005355 -0.000000 -0.003059 5.68705 0.00000 1.67396 -0.005355 -0.000000 0.003059 12.06662 0.00000 8.95627 0.010569 -0.000000 -0.009760 6.63791 0.00000 0.39236 -0.010569 -0.000000 0.009760 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9037993005 eV energy without entropy= -690.9037993005 energy(sigma->0) = -690.90379930 d Force = 0.7236745E-03[ 0.742E-04, 0.137E-02] d Energy = 0.6949395E-03 0.287E-04 d Force =-0.2575673E+01[-0.258E+01,-0.257E+01] d Ewald =-0.1486101E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1109436E-02 (-0.4707477E-01) number of electron 559.9999997 magnetization augmentation part 35.0673191 magnetization free energy = -0.677530561125E+03 energy without entropy= -0.677530561125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.9214572E-03 (-0.1071864E-02) number of electron 559.9999997 magnetization augmentation part 35.0663403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 1.0156 free energy = -0.677531482583E+03 energy without entropy= -0.677531482583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.6215959E-04 (-0.2685176E-04) number of electron 559.9999997 magnetization augmentation part 35.0652151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 1.0758 1.8757 free energy = -0.677531420423E+03 energy without entropy= -0.677531420423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.6331356E-05 (-0.1251730E-04) number of electron 559.9999997 magnetization augmentation part 35.0652199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.3550 1.0262 1.0262 free energy = -0.677531414092E+03 energy without entropy= -0.677531414092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6400 total energy-change (2. order) :-0.1612549E-05 (-0.2188848E-05) number of electron 559.9999997 magnetization augmentation part 35.0652199 magnetization free energy = -0.677531415704E+03 energy without entropy= -0.677531415704E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7312 2 -34.7312 3 -34.5580 4 -34.5580 5 -34.4439 6 -34.4439 7 -34.4439 8 -34.4439 9 -38.0740 10 -38.6030 11 -38.3399 12 -38.3399 13 -38.4603 14 -38.4603 15 -38.4603 16 -38.4603 17 -94.6071 18 -94.6071 19 -94.6071 20 -94.6071 21 -94.5284 22 -94.5284 23 -94.5284 24 -94.5284 25 -93.5514 26 -93.5514 27 -93.0255 28 -93.0255 29 -92.8829 30 -92.8829 31 -92.8829 32 -92.8829 33 -74.2648 34 -74.2648 35 -74.2648 36 -74.2648 37 -74.2683 38 -74.2683 39 -74.2683 40 -74.2683 41 -74.1376 42 -74.1376 43 -74.1376 44 -74.1376 45 -74.1658 46 -74.1658 47 -74.1658 48 -74.1658 49 -74.2553 50 -74.2553 51 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0.1658 XC(G=0): -8.9149 alpha+bet : -8.3092 Fermi energy: 0.1657588566 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4729 2.00000 2 -27.4729 2.00000 3 -27.3156 2.00000 4 -27.3155 2.00000 5 -27.1930 2.00000 6 -27.1928 2.00000 7 -27.1867 2.00000 8 -27.1865 2.00000 9 -23.1590 2.00000 10 -23.1475 2.00000 11 -23.0900 2.00000 12 -23.0864 2.00000 13 -23.0334 2.00000 14 -23.0274 2.00000 15 -22.9644 2.00000 16 -22.9597 2.00000 17 -19.7019 2.00000 18 -19.6744 2.00000 19 -19.5708 2.00000 20 -19.5260 2.00000 21 -19.4506 2.00000 22 -19.4425 2.00000 23 -19.4154 2.00000 24 -19.3774 2.00000 25 -19.3758 2.00000 26 -19.3684 2.00000 27 -19.3485 2.00000 28 -19.3462 2.00000 29 -19.3333 2.00000 30 -19.3268 2.00000 31 -19.2246 2.00000 32 -19.2229 2.00000 33 -19.1876 2.00000 34 -19.1856 2.00000 35 -19.1675 2.00000 36 -19.1497 2.00000 37 -18.9920 2.00000 38 -18.9397 2.00000 39 -18.9336 2.00000 40 -18.9074 2.00000 41 -18.8956 2.00000 42 -18.8918 2.00000 43 -18.8778 2.00000 44 -18.8506 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2.00000 145 -5.7921 2.00000 146 -5.7847 2.00000 147 -5.5785 2.00000 148 -5.5417 2.00000 149 -4.9957 2.00000 150 -4.9933 2.00000 151 -4.6561 2.00000 152 -4.5985 2.00000 153 -4.5931 2.00000 154 -4.5452 2.00000 155 -4.5172 2.00000 156 -4.4847 2.00000 157 -4.4339 2.00000 158 -4.4044 2.00000 159 -4.3778 2.00000 160 -4.2620 2.00000 161 -4.2547 2.00000 162 -4.2403 2.00000 163 -4.2159 2.00000 164 -4.1672 2.00000 165 -4.1017 2.00000 166 -4.0959 2.00000 167 -4.0358 2.00000 168 -3.9807 2.00000 169 -3.5818 2.00000 170 -3.5661 2.00000 171 -3.5579 2.00000 172 -3.5022 2.00000 173 -3.3671 2.00000 174 -3.3568 2.00000 175 -3.3233 2.00000 176 -3.1921 2.00000 177 -3.1836 2.00000 178 -3.1703 2.00000 179 -3.1561 2.00000 180 -3.0378 2.00000 181 -3.0060 2.00000 182 -2.9984 2.00000 183 -2.9847 2.00000 184 -2.9736 2.00000 185 -2.9215 2.00000 186 -2.9134 2.00000 187 -2.8999 2.00000 188 -2.8829 2.00000 189 -2.8668 2.00000 190 -2.8512 2.00000 191 -2.7516 2.00000 192 -2.7066 2.00000 193 -2.7066 2.00000 194 -2.6899 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0.000838 0.002485 12.43900 4.73912 2.75366 0.003264 0.000838 -0.002485 13.01532 0.00000 7.67279 0.024171 -0.000000 -0.005341 5.68815 0.00000 1.67614 -0.024171 -0.000000 0.005341 12.06632 0.00000 8.95495 0.011718 -0.000000 0.028057 6.63714 0.00000 0.39398 -0.011718 -0.000000 -0.028057 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9054097377 eV energy without entropy= -690.9054097377 energy(sigma->0) = -690.90540974 d Force = 0.1538376E-02[ 0.728E-03, 0.235E-02] d Energy = 0.1610437E-02-0.721E-04 d Force = 0.1859995E+01[ 0.186E+01, 0.186E+01] d Ewald = 0.1209662E+01 0.650E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001610 1 .order -0.001592 -0.002418 -0.000766 (g-gl).g = 0.690E-02 g.g = 0.701E-02 gl.gl = 0.105E-01 g(Force) = 0.664E-02 g(Stress)= 0.369E-03 ortho = 0.155E-04 gamma = 0.65850 trial = 0.34440 opt step = 0.50417 (harmonic = 0.50417) maximal distance =0.00516265 next E = -690.905569 (d E = -0.00177) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1651307E-03 (-0.1014425E-01) number of electron 560.0000001 magnetization augmentation part 35.0649096 magnetization free energy = -0.677531579222E+03 energy without entropy= -0.677531579222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2008395E-03 (-0.2327275E-03) number of electron 560.0000001 magnetization augmentation part 35.0645290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 1.0264 free energy = -0.677531780062E+03 energy without entropy= -0.677531780062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1302712E-04 (-0.5635587E-05) number of electron 560.0000001 magnetization augmentation part 35.0640550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 1.0680 1.9037 free energy = -0.677531767035E+03 energy without entropy= -0.677531767035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) : 0.1600580E-05 (-0.2616525E-05) number of electron 560.0000001 magnetization augmentation part 35.0640550 magnetization free energy = -0.677531765434E+03 energy without entropy= -0.677531765434E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7324 2 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8.5441 0.00000 318 8.5501 0.00000 319 8.5715 0.00000 320 8.6004 0.00000 321 8.6543 0.00000 322 8.6893 0.00000 323 8.8073 0.00000 324 8.8278 0.00000 325 8.8359 0.00000 326 8.8682 0.00000 327 8.9111 0.00000 328 8.9235 0.00000 329 8.9855 0.00000 330 8.9994 0.00000 331 9.0352 0.00000 332 9.0499 0.00000 333 9.0793 0.00000 334 9.0945 0.00000 335 9.1968 0.00000 336 9.2134 0.00000 337 9.2265 0.00000 338 9.2386 0.00000 339 9.3429 0.00000 340 9.3458 0.00000 341 9.3826 0.00000 342 9.3974 0.00000 343 9.4389 0.00000 344 9.4440 0.00000 345 9.4497 0.00000 346 9.4877 0.00000 347 9.5136 0.00000 348 9.5320 0.00000 349 9.5394 0.00000 350 9.5843 0.00000 351 9.5983 0.00000 352 9.6585 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4741 2.00000 2 -27.4740 2.00000 3 -27.3163 2.00000 4 -27.3163 2.00000 5 -27.1943 2.00000 6 -27.1942 2.00000 7 -27.1880 2.00000 8 -27.1879 2.00000 9 -23.1585 2.00000 10 -23.1486 2.00000 11 -23.0913 2.00000 12 -23.0859 2.00000 13 -23.0313 2.00000 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3144268 Edisp (eV): -13.37383 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.80556 1217.80556 1217.80556 Ewald -5773.83311 -8514.75092 -7588.14743 0.00000 0.00000 415.67469 Hartree 5521.69063 3683.06158 4218.03853 -0.00007 0.00004 228.21290 E(xc) -2512.68475 -2516.66094 -2515.01189 0.00023 0.00002 1.59336 Local -8099.49977 -3722.49080 -5015.86263 0.00202 -0.00003 -587.94755 n-local -694.26313 -701.62749 -695.66961 0.00515 0.00023 -1.61547 augment 156.35744 168.71334 156.79263 -0.00002 0.00015 -3.24685 Kinetic 10198.10128 10400.46990 10236.33416 0.00319 -0.00046 -53.03463 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.56890 -14.44712 -13.81115 -0.00000 0.00000 0.21345 ------------------------------------------------------------------------------------- Total 0.10525 0.07312 0.46816 0.00000 0.00000 -0.15010 in kB 0.11893 0.08262 0.52900 0.00000 0.00000 -0.16961 external pressure = 0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.91 direct lattice vectors reciprocal lattice vectors 19.452143725 0.000000000 0.105957504 0.051385529 -0.063430779 0.004164880 9.726071862 7.882608522 0.052978752 0.000000000 0.126861558 0.000000000 -0.749168838 0.000000000 9.243108918 -0.000589053 0.000000000 0.108140963 length of vectors 19.452432302 12.519376891 9.273419888 0.081739113 0.126861558 0.108142567 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 -.973E-06 0.384E+02 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9055940424 eV energy without entropy= -690.9055940424 energy(sigma->0) = -690.90559404 d Force = 0.1595725E-03[-0.184E-04, 0.338E-03] d Energy = 0.1843047E-03-0.247E-04 d Force = 0.8618820E+00[ 0.862E+00, 0.862E+00] d Ewald = 0.5601017E+00 0.302E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1828129E-02 (-0.3746876E-01) number of electron 560.0000008 magnetization augmentation part 35.0630641 magnetization free energy = -0.677533595164E+03 energy without entropy= -0.677533595164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.7038853E-03 (-0.8306309E-03) number of electron 560.0000008 magnetization augmentation part 35.0599871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 1.1147 free energy = -0.677534299049E+03 energy without entropy= -0.677534299049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.6696932E-04 (-0.2047706E-04) number of electron 560.0000008 magnetization augmentation part 35.0582424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 1.0431 2.0614 free energy = -0.677534232080E+03 energy without entropy= -0.677534232080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.2654997E-05 (-0.1139412E-04) number of electron 560.0000008 magnetization augmentation part 35.0584455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.2976 1.0567 1.0567 free energy = -0.677534229425E+03 energy without entropy= -0.677534229425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1603476E-06 (-0.1630894E-05) number of electron 560.0000008 magnetization augmentation part 35.0584455 magnetization free energy = -0.677534229585E+03 energy without entropy= -0.677534229585E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7338 2 -34.7338 3 -34.5619 4 -34.5619 5 -34.4457 6 -34.4457 7 -34.4457 8 -34.4457 9 -38.0726 10 -38.6032 11 -38.3442 12 -38.3442 13 -38.4614 14 -38.4614 15 -38.4614 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3.84684 0.00000 2.43822 -0.003958 -0.000000 0.009495 14.85548 0.00000 6.91128 0.003958 -0.000000 -0.009495 2.19456 0.00000 5.52715 -0.012458 -0.000000 -0.000167 16.50776 0.00000 3.82235 0.012458 -0.000000 0.000167 22.95176 6.13270 1.49277 -0.010067 -0.003937 0.019872 15.20230 6.13270 7.96215 0.010067 -0.003937 -0.019872 5.47643 1.75034 7.90944 0.010067 0.003937 -0.019872 13.22589 1.75034 1.44005 -0.010067 0.003937 0.019872 20.10762 3.84794 8.65366 0.015770 -0.020809 0.017638 18.04643 3.84794 0.80126 -0.015770 -0.020809 -0.017638 8.32057 4.03510 0.74855 -0.015770 0.020809 -0.017638 10.38175 4.03510 8.60094 0.015770 0.020809 0.017638 20.55521 4.09509 4.04518 -0.005721 0.009639 0.000893 17.59884 4.09509 5.40974 0.005721 0.009639 -0.000893 7.87298 3.78795 5.35703 0.005721 -0.009639 -0.000893 10.82934 3.78795 3.99246 -0.005721 -0.009639 0.000893 20.38723 5.10734 6.23251 0.016541 -0.005373 0.003862 17.76682 5.10734 3.22241 -0.016541 -0.005373 -0.003862 8.04095 2.77570 3.16969 -0.016541 0.005373 -0.003862 10.66137 2.77570 6.17980 0.016541 0.005373 0.003862 20.52905 6.51459 4.24279 0.003594 -0.011746 0.009905 17.62500 6.51459 5.21213 -0.003594 -0.011746 -0.009905 7.89913 1.36845 5.15942 -0.003594 0.011746 -0.009905 10.80319 1.36845 4.19008 0.003594 0.011746 0.009905 20.10133 1.42516 8.84139 -0.002869 0.010396 0.012037 18.05273 1.42516 0.61353 0.002869 0.010396 -0.012037 8.32686 6.45788 0.56082 0.002869 -0.010396 -0.012037 10.37546 6.45788 8.78867 -0.002869 -0.010396 0.012037 20.83742 2.83278 1.60175 0.009436 0.000785 -0.004044 17.31663 2.83278 7.85317 -0.009436 0.000785 0.004044 7.59076 5.05026 7.80046 -0.009436 -0.000785 0.004044 11.11156 5.05026 1.54904 0.009436 -0.000785 -0.004044 22.44893 5.31503 4.99516 0.011835 0.015122 0.000188 15.70512 5.31503 4.45976 -0.011835 0.015122 -0.000188 5.97925 2.56801 4.40705 -0.011835 -0.015122 -0.000188 12.72307 2.56801 4.94245 0.011835 -0.015122 0.000188 3.37588 2.66928 0.09799 -0.012658 0.018772 0.002061 15.32644 2.66928 9.25150 0.012658 0.018772 -0.002061 25.05230 5.21376 9.30421 0.012658 -0.018772 -0.002061 13.10175 5.21376 0.15071 -0.012658 -0.018772 0.002061 0.66513 0.00000 1.96453 0.015368 -0.000000 0.005806 18.03720 0.00000 7.38497 -0.015368 -0.000000 -0.005806 9.81567 0.00000 6.63408 0.009265 -0.000000 -0.003934 8.88666 0.00000 2.71542 -0.009265 -0.000000 0.003934 3.49023 2.75025 6.02507 -0.012578 0.023805 -0.015400 15.21209 2.75025 3.32443 0.012578 0.023805 0.015400 24.93796 5.13279 3.37714 0.012578 -0.023805 0.015400 13.21610 5.13279 6.07778 -0.012578 -0.023805 -0.015400 20.06252 5.63210 1.41905 0.004947 0.001065 -0.005348 18.09153 5.63210 8.03587 -0.004947 0.001065 0.005348 8.36567 2.25095 7.98315 -0.004947 -0.001065 0.005348 10.33665 2.25095 1.36634 0.004947 -0.001065 -0.005348 19.57032 2.29583 6.11628 0.030074 0.000741 -0.005844 18.58374 2.29583 3.33864 -0.030074 0.000741 0.005844 8.85787 5.58721 3.28593 -0.030074 -0.000741 0.005844 9.84445 5.58721 6.06356 0.030074 -0.000741 -0.005844 3.56355 2.92776 3.15229 -0.005127 0.007493 -0.024973 15.13877 2.92776 6.19720 0.005127 0.007493 0.024973 24.86463 4.95528 6.24991 0.005127 -0.007493 0.024973 13.28942 4.95528 3.20501 -0.005127 -0.007493 -0.024973 12.06760 0.00000 7.97300 -0.001585 -0.000000 0.003862 6.63472 0.00000 1.37650 0.001585 -0.000000 -0.003862 1.62154 0.00000 2.18896 0.004415 -0.000000 0.010339 17.08078 0.00000 7.16053 -0.004415 -0.000000 -0.010339 0.18445 0.00000 2.80953 0.009581 -0.000000 -0.005521 18.51788 0.00000 6.53997 -0.009581 -0.000000 0.005521 10.68808 0.00000 7.10771 -0.014603 -0.000000 0.017951 8.01424 0.00000 2.24179 0.014603 -0.000000 -0.017951 9.12842 0.00000 7.31805 0.011857 -0.000000 0.007178 9.57390 0.00000 2.03145 -0.011857 -0.000000 -0.007178 4.12741 2.41872 6.73017 0.015280 -0.016935 0.005361 14.57491 2.41872 2.61932 -0.015280 -0.016935 -0.005361 24.30078 5.46432 2.67204 -0.015280 0.016935 -0.005361 13.85327 5.46432 6.78288 0.015280 0.016935 0.005361 2.99611 1.94309 5.73163 -0.012447 -0.014239 -0.002486 15.70622 1.94309 3.61787 0.012447 -0.014239 0.002486 25.43208 5.93995 3.67058 0.012447 0.014239 0.002486 12.72197 5.93995 5.78434 -0.012447 0.014239 -0.002486 20.39459 5.24647 0.57117 -0.018371 0.027223 -0.000971 17.75946 5.24647 8.88375 0.018371 0.027223 0.000971 8.03360 2.63657 8.83104 0.018371 -0.027223 0.000971 10.66872 2.63657 0.51846 -0.018371 -0.027223 -0.000971 20.90165 5.96784 1.82353 -0.013523 0.004888 0.007034 17.25240 5.96784 7.63139 0.013523 0.004888 -0.007034 7.52654 1.91520 7.57867 0.013523 -0.004888 -0.007034 11.17578 1.91520 1.77082 -0.013523 -0.004888 0.007034 20.08804 2.47502 5.30354 0.001119 0.017667 -0.000978 18.06601 2.47502 4.15138 -0.001119 0.017667 0.000978 8.34015 5.40802 4.09866 -0.001119 -0.017667 0.000978 10.36217 5.40802 5.25083 0.001119 -0.017667 -0.000978 20.10151 1.68950 6.67193 -0.012189 -0.001429 -0.023184 18.05254 1.68950 2.78299 0.012189 -0.001429 0.023184 8.32668 6.19354 2.73028 0.012189 0.001429 0.023184 10.37565 6.19354 6.61922 -0.012189 0.001429 -0.023184 3.63431 1.94387 3.06772 0.008295 0.014263 -0.008414 15.06801 1.94387 6.28177 -0.008295 0.014263 0.008414 24.79387 5.93917 6.33449 -0.008295 -0.014263 0.008414 13.36018 5.93917 3.12043 0.008295 -0.014263 -0.008414 22.16500 3.14574 2.80420 0.010377 -0.005983 0.003359 15.98905 3.14574 6.65072 -0.010377 -0.005983 -0.003359 6.26318 4.73730 6.59801 -0.010377 0.005983 -0.003359 12.43914 4.73730 2.75148 0.010377 0.005983 0.003359 13.01346 0.00000 7.67073 0.001810 -0.000000 0.002415 5.68886 0.00000 1.67876 -0.001810 -0.000000 -0.002415 12.06619 0.00000 8.95459 0.010289 -0.000000 0.027138 6.63613 0.00000 0.39490 -0.010289 -0.000000 -0.027138 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9067992754 eV energy without entropy= -690.9067992754 energy(sigma->0) = -690.90679928 d Force = 0.1153429E-02[ 0.712E-03, 0.159E-02] d Energy = 0.1205233E-02-0.518E-04 d Force = 0.2869596E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.1732517E+01 0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001205 1 .order -0.001177 -0.001652 -0.000701 (g-gl).g = 0.445E-02 g.g = 0.441E-02 gl.gl = 0.701E-02 g(Force) = 0.431E-02 g(Stress)= 0.104E-03 ortho =-0.383E-04 gamma = 0.63517 trial = 0.37636 opt step = 0.65392 (harmonic = 0.65392) maximal distance =0.00450359 next E = -690.907029 (d E = -0.00144) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.8571055E-03 (-0.2041140E-01) number of electron 560.0000012 magnetization augmentation part 35.0580756 magnetization free energy = -0.677535086530E+03 energy without entropy= -0.677535086530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3874675E-03 (-0.4550000E-03) number of electron 560.0000012 magnetization augmentation part 35.0558471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 1.1077 free energy = -0.677535473998E+03 energy without entropy= -0.677535473998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3616362E-04 (-0.1087030E-04) number of electron 560.0000012 magnetization augmentation part 35.0545944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 1.0434 2.0732 free energy = -0.677535437834E+03 energy without entropy= -0.677535437834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.1845590E-05 (-0.6162855E-05) number of electron 560.0000012 magnetization augmentation part 35.0545944 magnetization free energy = -0.677535435989E+03 energy without entropy= -0.677535435989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7348 2 -34.7348 3 -34.5643 4 -34.5643 5 -34.4460 6 -34.4460 7 -34.4460 8 -34.4460 9 -38.0701 10 -38.6056 11 -38.3462 12 -38.3462 13 -38.4625 14 -38.4625 15 -38.4625 16 -38.4625 17 -94.6074 18 -94.6074 19 -94.6074 20 -94.6074 21 -94.5362 22 -94.5362 23 -94.5362 24 -94.5362 25 -93.5539 26 -93.5539 27 -93.0303 28 -93.0303 29 -92.8857 30 -92.8857 31 -92.8857 32 -92.8857 33 -74.2657 34 -74.2657 35 -74.2657 36 -74.2657 37 -74.2733 38 -74.2733 39 -74.2733 40 -74.2733 41 -74.1353 42 -74.1353 43 -74.1353 44 -74.1353 45 -74.1624 46 -74.1624 47 -74.1624 48 -74.1624 49 -74.2601 50 -74.2601 51 -74.2601 52 -74.2601 53 -74.1928 54 -74.1928 55 -74.1928 56 -74.1928 57 -74.2739 58 -74.2739 59 -74.2739 60 -74.2739 61 -73.9010 62 -73.9010 63 -73.9010 64 -73.9010 65 -74.7262 66 -74.7262 67 -74.0086 68 -74.0086 69 -74.6054 70 -74.6054 71 -74.6054 72 -74.6054 73 -74.4760 74 -74.4760 75 -74.4760 76 -74.4760 77 -74.9004 78 -74.9004 79 -74.9004 80 -74.9004 81 -74.6342 82 -74.6341 83 -74.6342 84 -74.6341 85 -74.6325 86 -74.6325 87 -38.2325 88 -38.2325 89 -38.5964 90 -38.5964 91 -37.2992 92 -37.2992 93 -38.0583 94 -38.0583 95 -37.7325 96 -37.7326 97 -37.7325 98 -37.7326 99 -38.1150 100 -38.1151 101 -38.1150 102 -38.1151 103 -38.0010 104 -38.0010 105 -38.0010 106 -38.0010 107 -37.8647 108 -37.8646 109 -37.8647 110 -37.8646 111 -38.4481 112 -38.4481 113 -38.4481 114 -38.4481 115 -38.4672 116 -38.4672 117 -38.4672 118 -38.4672 119 -38.1271 120 -38.1270 121 -38.1271 122 -38.1270 123 -37.9239 124 -37.9239 125 -37.9239 126 -37.9239 127 -38.1522 128 -38.1522 129 -38.2460 130 -38.2460 E-fermi : 0.1504 XC(G=0): -8.9143 alpha+bet : -8.3070 Fermi energy: 0.1503824084 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4763 2.00000 2 -27.4763 2.00000 3 -27.3217 2.00000 4 -27.3216 2.00000 5 -27.1952 2.00000 6 -27.1950 2.00000 7 -27.1889 2.00000 8 -27.1887 2.00000 9 -23.1586 2.00000 10 -23.1471 2.00000 11 -23.0900 2.00000 12 -23.0865 2.00000 13 -23.0194 2.00000 14 -23.0134 2.00000 15 -22.9500 2.00000 16 -22.9453 2.00000 17 -19.6945 2.00000 18 -19.6668 2.00000 19 -19.5627 2.00000 20 -19.5165 2.00000 21 -19.4507 2.00000 22 -19.4431 2.00000 23 -19.4096 2.00000 24 -19.3720 2.00000 25 -19.3672 2.00000 26 -19.3664 2.00000 27 -19.3471 2.00000 28 -19.3411 2.00000 29 -19.3307 2.00000 30 -19.3186 2.00000 31 -19.2304 2.00000 32 -19.2293 2.00000 33 -19.1919 2.00000 34 -19.1879 2.00000 35 -19.1586 2.00000 36 -19.1419 2.00000 37 -18.9884 2.00000 38 -18.9342 2.00000 39 -18.9337 2.00000 40 -18.9064 2.00000 41 -18.8961 2.00000 42 -18.8957 2.00000 43 -18.8826 2.00000 44 -18.8491 2.00000 45 -18.8358 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2.75054 0.003056 0.005575 0.000013 13.01282 0.00000 7.66985 -0.021238 0.000000 0.009070 5.68902 0.00000 1.67996 0.021238 -0.000000 -0.009070 12.06620 0.00000 8.95478 0.008868 0.000000 0.013334 6.63564 0.00000 0.39503 -0.008868 -0.000000 -0.013334 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9070751704 eV energy without entropy= -690.9070751704 energy(sigma->0) = -690.90707517 d Force = 0.2549669E-03[-0.152E-04, 0.525E-03] d Energy = 0.2758950E-03-0.209E-04 d Force = 0.2111717E+01[ 0.211E+01, 0.211E+01] d Ewald = 0.1273145E+01 0.839E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.3693472E-03 (-0.3050566E-01) number of electron 560.0000017 magnetization augmentation part 35.0549002 magnetization free energy = -0.677535068487E+03 energy without entropy= -0.677535068487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.5722762E-03 (-0.6661380E-03) number of electron 560.0000017 magnetization augmentation part 35.0565144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 0.9481 free energy = -0.677535640763E+03 energy without entropy= -0.677535640763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.3440669E-04 (-0.1373360E-04) number of electron 560.0000017 magnetization augmentation part 35.0571967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 1.0668 1.8470 free energy = -0.677535606357E+03 energy without entropy= -0.677535606357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.6681606E-05 (-0.8589743E-05) number of electron 560.0000017 magnetization augmentation part 35.0571967 magnetization free energy = -0.677535599675E+03 energy without entropy= -0.677535599675E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7349 2 -34.7349 3 -34.5656 4 -34.5656 5 -34.4451 6 -34.4451 7 -34.4451 8 -34.4451 9 -38.0728 10 -38.6031 11 -38.3445 12 -38.3445 13 -38.4645 14 -38.4645 15 -38.4645 16 -38.4645 17 -94.6084 18 -94.6084 19 -94.6084 20 -94.6084 21 -94.5330 22 -94.5329 23 -94.5330 24 -94.5329 25 -93.5523 26 -93.5523 27 -93.0322 28 -93.0322 29 -92.8869 30 -92.8869 31 -92.8869 32 -92.8869 33 -74.2662 34 -74.2662 35 -74.2662 36 -74.2662 37 -74.2744 38 -74.2744 39 -74.2744 40 -74.2744 41 -74.1374 42 -74.1374 43 -74.1374 44 -74.1374 45 -74.1668 46 -74.1668 47 -74.1668 48 -74.1668 49 -74.2563 50 -74.2563 51 -74.2563 52 -74.2563 53 -74.1903 54 -74.1903 55 -74.1903 56 -74.1903 57 -74.2709 58 -74.2709 59 -74.2709 60 -74.2709 61 -73.8982 62 -73.8982 63 -73.8982 64 -73.8982 65 -74.7236 66 -74.7236 67 -74.0115 68 -74.0115 69 -74.6033 70 -74.6033 71 -74.6033 72 -74.6033 73 -74.4785 74 -74.4785 75 -74.4785 76 -74.4785 77 -74.8991 78 -74.8991 79 -74.8991 80 -74.8991 81 -74.6325 82 -74.6325 83 -74.6325 84 -74.6325 85 -74.6314 86 -74.6314 87 -38.2318 88 -38.2318 89 -38.5963 90 -38.5963 91 -37.3045 92 -37.3045 93 -38.0580 94 -38.0580 95 -37.7261 96 -37.7262 97 -37.7261 98 -37.7262 99 -38.1091 100 -38.1091 101 -38.1091 102 -38.1091 103 -38.0065 104 -38.0065 105 -38.0065 106 -38.0065 107 -37.8683 108 -37.8682 109 -37.8683 110 -37.8682 111 -38.4484 112 -38.4484 113 -38.4484 114 -38.4484 115 -38.4728 116 -38.4728 117 -38.4728 118 -38.4728 119 -38.1283 120 -38.1283 121 -38.1283 122 -38.1283 123 -37.9274 124 -37.9274 125 -37.9274 126 -37.9274 127 -38.1496 128 -38.1496 129 -38.2418 130 -38.2418 E-fermi : 0.1498 XC(G=0): -8.9145 alpha+bet : -8.3074 Fermi energy: 0.1498043764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4764 2.00000 2 -27.4764 2.00000 3 -27.3227 2.00000 4 -27.3226 2.00000 5 -27.1942 2.00000 6 -27.1941 2.00000 7 -27.1880 2.00000 8 -27.1877 2.00000 9 -23.1617 2.00000 10 -23.1502 2.00000 11 -23.0931 2.00000 12 -23.0896 2.00000 13 -23.0190 2.00000 14 -23.0129 2.00000 15 -22.9495 2.00000 16 -22.9448 2.00000 17 -19.6961 2.00000 18 -19.6689 2.00000 19 -19.5635 2.00000 20 -19.5181 2.00000 21 -19.4501 2.00000 22 -19.4423 2.00000 23 -19.4106 2.00000 24 -19.3717 2.00000 25 -19.3702 2.00000 26 -19.3670 2.00000 27 -19.3483 2.00000 28 -19.3396 2.00000 29 -19.3297 2.00000 30 -19.3177 2.00000 31 -19.2251 2.00000 32 -19.2238 2.00000 33 -19.1885 2.00000 34 -19.1853 2.00000 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3.14784 2.80122 -0.011844 -0.003314 -0.007540 15.98609 3.14784 6.65258 0.011844 -0.003314 0.007540 6.26114 4.73536 6.60043 0.011844 0.003314 0.007540 12.43888 4.73536 2.74907 -0.011844 0.003314 -0.007540 13.01085 0.00000 7.66835 -0.024331 0.000000 0.010805 5.68916 0.00000 1.68115 0.024331 -0.000000 -0.010805 12.06551 0.00000 8.95461 0.008814 0.000000 -0.002235 6.63450 0.00000 0.39489 -0.008814 0.000000 0.002235 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9083013727 eV energy without entropy= -690.9083013727 energy(sigma->0) = -690.90830137 d Force = 0.1118637E-02[ 0.859E-03, 0.138E-02] d Energy = 0.1226202E-02-0.108E-03 d Force =-0.6425712E+00[-0.644E+00,-0.641E+00] d Ewald =-0.3864429E+00-0.256E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001226 1 .order -0.001156 -0.001421 -0.000892 (g-gl).g = 0.497E-02 g.g = 0.488E-02 gl.gl = 0.441E-02 g(Force) = 0.456E-02 g(Stress)= 0.319E-03 ortho =-0.215E-03 gamma = 1.12507 trial = 0.30657 opt step = 0.52563 (harmonic = 0.82298) maximal distance =0.00449793 next E = -690.908645 (d E = -0.00157) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4724671E-03 (-0.1557131E-01) number of electron 560.0000020 magnetization augmentation part 35.0570498 magnetization free energy = -0.677535133890E+03 energy without entropy= -0.677535133890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.2904919E-03 (-0.3408687E-03) number of electron 560.0000020 magnetization augmentation part 35.0580770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.677535424381E+03 energy without entropy= -0.677535424381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.1700127E-04 (-0.7182138E-05) number of electron 560.0000020 magnetization augmentation part 35.0585058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 1.0621 1.8509 free energy = -0.677535407380E+03 energy without entropy= -0.677535407380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.3209148E-05 (-0.4353268E-05) number of electron 560.0000020 magnetization augmentation part 35.0585058 magnetization free energy = -0.677535404171E+03 energy without entropy= -0.677535404171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7351 2 -34.7351 3 -34.5660 4 -34.5660 5 -34.4441 6 -34.4441 7 -34.4441 8 -34.4441 9 -38.0764 10 -38.6001 11 -38.3430 12 -38.3430 13 -38.4663 14 -38.4663 15 -38.4663 16 -38.4663 17 -94.6094 18 -94.6094 19 -94.6094 20 -94.6094 21 -94.5309 22 -94.5309 23 -94.5309 24 -94.5309 25 -93.5506 26 -93.5506 27 -93.0330 28 -93.0330 29 -92.8877 30 -92.8877 31 -92.8877 32 -92.8877 33 -74.2664 34 -74.2664 35 -74.2664 36 -74.2664 37 -74.2750 38 -74.2750 39 -74.2750 40 -74.2750 41 -74.1398 42 -74.1398 43 -74.1398 44 -74.1398 45 -74.1707 46 -74.1707 47 -74.1707 48 -74.1707 49 -74.2525 50 -74.2525 51 -74.2525 52 -74.2525 53 -74.1889 54 -74.1889 55 -74.1889 56 -74.1889 57 -74.2691 58 -74.2691 59 -74.2691 60 -74.2691 61 -73.8954 62 -73.8955 63 -73.8954 64 -73.8955 65 -74.7208 66 -74.7208 67 -74.0150 68 -74.0150 69 -74.6019 70 -74.6019 71 -74.6019 72 -74.6019 73 -74.4810 74 -74.4810 75 -74.4810 76 -74.4810 77 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0.00000 312 8.4672 0.00000 313 8.4761 0.00000 314 8.4968 0.00000 315 8.5152 0.00000 316 8.5160 0.00000 317 8.5409 0.00000 318 8.5450 0.00000 319 8.5686 0.00000 320 8.5964 0.00000 321 8.6557 0.00000 322 8.6871 0.00000 323 8.8114 0.00000 324 8.8259 0.00000 325 8.8302 0.00000 326 8.8630 0.00000 327 8.9079 0.00000 328 8.9228 0.00000 329 8.9841 0.00000 330 8.9936 0.00000 331 9.0333 0.00000 332 9.0459 0.00000 333 9.0761 0.00000 334 9.0933 0.00000 335 9.1900 0.00000 336 9.2106 0.00000 337 9.2235 0.00000 338 9.2331 0.00000 339 9.3364 0.00000 340 9.3428 0.00000 341 9.3800 0.00000 342 9.3945 0.00000 343 9.4372 0.00000 344 9.4399 0.00000 345 9.4483 0.00000 346 9.4859 0.00000 347 9.5088 0.00000 348 9.5250 0.00000 349 9.5304 0.00000 350 9.5842 0.00000 351 9.5923 0.00000 352 9.6546 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4766 2.00000 2 -27.4766 2.00000 3 -27.3230 2.00000 4 -27.3230 2.00000 5 -27.1932 2.00000 6 -27.1932 2.00000 7 -27.1870 2.00000 8 -27.1868 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9.6772 0.00000 -------------------------------------------------------------------------------------------------------- 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 -14.752 0.269 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.269 -2.239 0.000 -0.002 -0.003 0.000 -0.002 -0.003 0.000 0.000 -16.588 0.000 0.000 -16.348 0.000 0.000 -0.001 -0.002 0.000 -16.594 0.002 0.000 -16.353 0.002 -0.002 -0.003 0.000 0.002 -16.592 0.000 0.002 -16.351 0.000 0.000 -16.348 0.000 0.000 -16.103 0.000 0.000 -0.001 -0.002 0.000 -16.353 0.002 0.000 -16.108 0.002 -0.002 -0.003 0.000 0.002 -16.351 0.000 0.002 -16.106 0.000 0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.002 -0.000 -0.000 -0.002 0.002 -0.000 -0.002 0.001 0.002 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation 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0.000 0.002 0.003 0.000 0.001 -0.004 0.000 -0.001 -0.009 0.000 0.001 0.012 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3143840 Edisp (eV): -13.37346 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.63300 1217.63300 1217.63300 Ewald -5774.14219 -8519.15120 -7585.77944 -0.00000 0.00000 415.88946 Hartree 5523.08432 3676.96969 4220.26996 -0.00003 0.00003 228.28844 E(xc) -2512.56469 -2516.53232 -2514.89615 0.00024 0.00002 1.59734 Local -8101.15999 -3711.17810 -5020.27584 0.00196 -0.00002 -588.10619 n-local -694.33746 -701.42957 -695.59213 0.00506 0.00022 -1.60589 augment 156.36306 168.64275 156.73134 -0.00036 0.00011 -3.25131 Kinetic 10198.43136 10399.17311 10235.45990 0.00325 -0.00046 -53.12809 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.57384 -14.46086 -13.81315 -0.00000 0.00000 0.22129 ------------------------------------------------------------------------------------- Total -0.26644 -0.33351 -0.26252 0.00000 0.00000 -0.09495 in kB -0.30102 -0.37680 -0.29660 0.00000 0.00000 -0.10728 external pressure = -0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.11 direct lattice vectors reciprocal lattice vectors 19.448812701 0.000000000 0.103762976 0.051394774 -0.063426908 0.004169700 9.724406350 7.883089644 0.051881488 0.000000000 0.126853816 0.000000000 -0.750096480 0.000000000 9.245517758 -0.000576806 0.000000000 0.108113722 length of vectors 19.449089496 12.518381400 9.275895824 0.081742167 0.126853816 0.108115261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9088635897 eV energy without entropy= -690.9088635897 energy(sigma->0) = -690.90886359 d Force = 0.4951095E-03[ 0.376E-03, 0.614E-03] d Energy = 0.5622170E-03-0.671E-04 d Force =-0.4608237E+00[-0.462E+00,-0.460E+00] d Ewald =-0.2776984E+00-0.183E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.2265524E-02 (-0.6219173E-01) number of electron 560.0000026 magnetization augmentation part 35.0583671 magnetization free energy = -0.677533141856E+03 energy without entropy= -0.677533141856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.1160237E-02 (-0.1355968E-02) number of electron 560.0000026 magnetization augmentation part 35.0604738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.677534302093E+03 energy without entropy= -0.677534302093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.7270193E-04 (-0.2793767E-04) number of electron 560.0000026 magnetization augmentation part 35.0613078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 1.0671 1.8493 free energy = -0.677534229391E+03 energy without entropy= -0.677534229391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.1549591E-04 (-0.1756283E-04) number of electron 560.0000026 magnetization augmentation part 35.0611994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.2835 0.9948 0.9948 free energy = -0.677534213895E+03 energy without entropy= -0.677534213895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.2581510E-05 (-0.3516682E-05) number of electron 560.0000026 magnetization augmentation part 35.0611994 magnetization free energy = -0.677534216476E+03 energy without entropy= -0.677534216476E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- 13.28078 0.00000 4.04153 0.001095 -0.000000 0.010709 5.41533 0.00000 5.30731 -0.001095 -0.000000 -0.010709 3.00920 0.00000 8.53380 0.003681 -0.000000 -0.001535 15.68691 0.00000 0.81504 -0.003681 -0.000000 0.001535 22.61067 4.96531 7.91849 0.005743 0.003724 0.005071 15.53208 4.96531 1.53305 -0.005743 0.003724 -0.005071 5.80876 2.91755 1.48170 -0.005743 -0.003724 -0.005071 12.88735 2.91755 7.86714 0.005743 -0.003724 0.005071 9.34806 0.00000 4.67442 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48640 3.94143 4.64875 -0.000000 -0.000000 0.000000 14.20972 3.94143 4.70010 0.000000 -0.000000 0.000000 19.29259 3.99723 2.41812 -0.005496 -0.018480 0.012636 18.85015 3.99723 7.03343 0.005496 -0.018480 -0.012636 9.12684 3.88563 6.98207 0.005496 0.018480 -0.012636 9.56928 3.88563 2.36677 -0.005496 0.018480 0.012636 20.95773 5.25646 4.88209 0.066964 -0.028945 0.019885 17.18502 5.25646 4.56946 -0.066964 -0.028945 -0.019885 7.46170 2.62640 4.51811 -0.066964 0.028945 -0.019885 11.23441 2.62640 4.83074 0.066964 0.028945 0.019885 16.78839 2.68911 9.23675 -0.024111 -0.039806 -0.008014 21.35435 2.68911 0.21479 0.024111 -0.039806 0.008014 11.63104 5.19376 0.16344 0.024111 0.039806 0.008014 7.06508 5.19376 9.18540 -0.024111 0.039806 -0.008014 3.84595 0.00000 2.44085 0.003907 -0.000000 0.006033 14.85016 0.00000 6.90799 -0.003907 -0.000000 -0.006033 2.18635 0.00000 5.52754 -0.005998 -0.000000 0.001620 16.50976 0.00000 3.82130 0.005998 -0.000000 -0.001620 22.94586 6.12908 1.49112 0.006079 -0.001249 0.022522 15.19688 6.12908 7.96042 -0.006079 -0.001249 -0.022522 5.47357 1.75378 7.90907 -0.006079 0.001249 -0.022522 13.22255 1.75378 1.43977 0.006079 0.001249 0.022522 20.10112 3.84864 8.65406 -0.005906 0.009111 0.001150 18.04163 3.84864 0.79748 0.005906 0.009111 -0.001150 8.31831 4.03423 0.74613 0.005906 -0.009111 -0.001150 10.37780 4.03423 8.60271 -0.005906 -0.009111 0.001150 20.54985 4.09628 4.04439 -0.023338 -0.006067 -0.013053 17.59290 4.09628 5.40715 0.023338 -0.006067 0.013053 7.86958 3.78659 5.35580 0.023338 0.006067 0.013053 10.82653 3.78659 3.99304 -0.023338 0.006067 -0.013053 20.38428 5.10764 6.23191 -0.011674 -0.002276 0.016949 17.75847 5.10764 3.21964 0.011674 -0.002276 -0.016949 8.03515 2.77523 3.16829 0.011674 0.002276 -0.016949 10.66096 2.77523 6.18056 -0.011674 0.002276 0.016949 20.52412 6.51440 4.24170 -0.025262 0.037974 -0.006260 17.61862 6.51440 5.20984 0.025262 0.037974 0.006260 7.89531 1.36846 5.15849 0.025262 -0.037974 0.006260 10.80081 1.36846 4.19035 -0.025262 -0.037974 -0.006260 20.09287 1.42635 8.84190 0.008825 0.017253 0.013831 18.04988 1.42635 0.60965 -0.008825 0.017253 -0.013831 8.32656 6.45652 0.55830 -0.008825 -0.017253 -0.013831 10.36955 6.45652 8.79054 0.008825 -0.017253 0.013831 20.83254 2.83299 1.60052 0.005006 0.015450 -0.014388 17.31020 2.83299 7.85102 -0.005006 0.015450 0.014388 7.58689 5.04987 7.79967 -0.005006 -0.015450 0.014388 11.10923 5.04987 1.54917 0.005006 -0.015450 -0.014388 22.44404 5.31621 4.99307 -0.005002 0.016995 -0.003595 15.69871 5.31621 4.45847 0.005002 0.016995 0.003595 5.97539 2.56665 4.40712 0.005002 -0.016995 0.003595 12.72072 2.56665 4.94172 -0.005002 -0.016995 -0.003595 3.37545 2.66987 0.09666 -0.043174 0.015408 0.008985 15.32066 2.66987 9.25219 0.043174 0.015408 -0.008985 25.04398 5.21299 9.30354 0.043174 -0.015408 -0.008985 13.09877 5.21299 0.14801 -0.043174 -0.015408 0.008985 0.66659 0.00000 1.96674 -0.019946 -0.000000 -0.037552 18.02952 0.00000 7.38210 0.019946 -0.000000 0.037552 9.80805 0.00000 6.63367 -0.024128 -0.000000 0.015069 8.88807 0.00000 2.71517 0.024128 -0.000000 -0.015069 3.48355 2.74892 6.02021 0.014739 -0.052137 0.040883 15.21257 2.74892 3.32863 -0.014739 -0.052137 -0.040883 24.93588 5.13395 3.37998 -0.014739 0.052137 -0.040883 13.20686 5.13395 6.07156 0.014739 0.052137 0.040883 20.05811 5.63313 1.41721 -0.017434 0.007803 0.015610 18.08464 5.63313 8.03433 0.017434 0.007803 -0.015610 8.36132 2.24973 7.98298 0.017434 -0.007803 -0.015610 10.33479 2.24973 1.36586 -0.017434 -0.007803 0.015610 19.56614 2.29837 6.11149 -0.031622 0.056330 -0.011585 18.57661 2.29837 3.34005 0.031622 0.056330 0.011585 8.85329 5.58450 3.28870 0.031622 -0.056330 0.011585 9.84282 5.58450 6.06014 -0.031622 -0.056330 -0.011585 3.56270 2.93081 3.14819 0.060269 0.015086 0.015906 15.13342 2.93081 6.20065 -0.060269 0.015086 -0.015906 24.85673 4.95205 6.25200 -0.060269 -0.015086 -0.015906 13.28601 4.95205 3.19954 0.060269 -0.015086 0.015906 12.06094 0.00000 7.97125 0.034691 -0.000000 0.065517 6.63517 0.00000 1.37759 -0.034691 -0.000000 -0.065517 1.62219 0.00000 2.19079 0.039389 -0.000000 0.021715 17.07393 0.00000 7.15805 -0.039389 -0.000000 -0.021715 0.18539 0.00000 2.81077 0.000200 -0.000000 0.020293 18.51072 0.00000 6.53807 -0.000200 -0.000000 -0.020293 10.67689 0.00000 7.11177 0.040866 -0.000000 0.012730 8.01922 0.00000 2.23707 -0.040866 -0.000000 -0.012730 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-0.026180 18.06065 2.48512 4.15162 -0.017472 0.015321 0.026180 8.33734 5.39775 4.10027 -0.017472 -0.015321 0.026180 10.35878 5.39775 5.24857 0.017472 -0.015321 -0.026180 20.09717 1.68867 6.66068 0.028109 -0.042438 0.013101 18.04558 1.68867 2.79086 -0.028109 -0.042438 -0.013101 8.32226 6.19420 2.73951 -0.028109 0.042438 -0.013101 10.37385 6.19420 6.60933 0.028109 0.042438 0.013101 3.63316 1.94730 3.06368 0.005462 0.000057 -0.008835 15.06295 1.94730 6.28516 -0.005462 0.000057 0.008835 24.78627 5.93556 6.33651 -0.005462 -0.000057 0.008835 13.35648 5.93556 3.11503 0.005462 -0.000057 -0.008835 22.16120 3.15004 2.79727 -0.043921 0.001722 -0.024573 15.98155 3.15004 6.65427 0.043921 0.001722 0.024573 6.25823 4.73282 6.60292 0.043921 -0.001722 0.024573 12.43788 4.73282 2.74592 -0.043921 -0.001722 -0.024573 13.00663 0.00000 7.66514 -0.030670 -0.000000 0.014326 5.68948 0.00000 1.68370 0.030670 -0.000000 -0.014326 12.06404 0.00000 8.95425 0.008878 -0.000000 -0.036388 6.63207 0.00000 0.39459 -0.008878 -0.000000 0.036388 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9091875436 eV energy without entropy= -690.9091875436 energy(sigma->0) = -690.90918754 d Force = 0.2687930E-03[-0.215E-03, 0.753E-03] d Energy = 0.3239539E-03-0.552E-04 d Force =-0.9257691E+00[-0.929E+00,-0.923E+00] d Ewald =-0.5592776E+00-0.366E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.2910445E-03 (-0.1447343E-01) number of electron 560.0000028 magnetization augmentation part 35.0601906 magnetization free energy = -0.677533922850E+03 energy without entropy= -0.677533922850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.2755441E-03 (-0.3186743E-03) number of electron 560.0000028 magnetization augmentation part 35.0615763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 0.9210 free energy = -0.677534198394E+03 energy without entropy= -0.677534198394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1413709E-04 (-0.6214387E-05) number of electron 560.0000028 magnetization augmentation part 35.0620349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 1.0628 1.8860 free energy = -0.677534184257E+03 energy without entropy= -0.677534184257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.1503729E-05 (-0.4429169E-05) number of electron 560.0000028 magnetization augmentation part 35.0620349 magnetization free energy = -0.677534182754E+03 energy without entropy= -0.677534182754E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7354 2 -34.7354 3 -34.5677 4 -34.5677 5 -34.4415 6 -34.4415 7 -34.4415 8 -34.4415 9 -38.0830 10 -38.5927 11 -38.3407 12 -38.3407 13 -38.4699 14 -38.4699 15 -38.4699 16 -38.4699 17 -94.6124 18 -94.6124 19 -94.6124 20 -94.6124 21 -94.5243 22 -94.5243 23 -94.5243 24 -94.5243 25 -93.5464 26 -93.5464 27 -93.0357 28 -93.0357 29 -92.8888 30 -92.8888 31 -92.8888 32 -92.8888 33 -74.2636 34 -74.2636 35 -74.2636 36 -74.2636 37 -74.2768 38 -74.2768 39 -74.2768 40 -74.2768 41 -74.1454 42 -74.1454 43 -74.1454 44 -74.1454 45 -74.1776 46 -74.1776 47 -74.1776 48 -74.1776 49 -74.2435 50 -74.2435 51 -74.2435 52 -74.2435 53 -74.1836 54 -74.1836 55 -74.1836 56 -74.1836 57 -74.2677 58 -74.2677 59 -74.2677 60 -74.2677 61 -73.8895 62 -73.8895 63 -73.8895 64 -73.8895 65 -74.7129 66 -74.7129 67 -74.0228 68 -74.0228 69 -74.5998 70 -74.5998 71 -74.5998 72 -74.5998 73 -74.4862 74 -74.4862 75 -74.4862 76 -74.4862 77 -74.8928 78 -74.8928 79 -74.8928 80 -74.8928 81 -74.6285 82 -74.6285 83 -74.6285 84 -74.6285 85 -74.6312 86 -74.6312 87 -38.2222 88 -38.2222 89 -38.5902 90 -38.5902 91 -37.3209 92 -37.3209 93 -38.0634 94 -38.0634 95 -37.7150 96 -37.7150 97 -37.7150 98 -37.7150 99 -38.0953 100 -38.0953 101 -38.0953 102 -38.0953 103 -38.0220 104 -38.0221 105 -38.0220 106 -38.0221 107 -37.8800 108 -37.8799 109 -37.8800 110 -37.8799 111 -38.4455 112 -38.4455 113 -38.4455 114 -38.4455 115 -38.4804 116 -38.4804 117 -38.4804 118 -38.4804 119 -38.1298 120 -38.1298 121 -38.1298 122 -38.1298 123 -37.9295 124 -37.9296 125 -37.9295 126 -37.9296 127 -38.1468 128 -38.1468 129 -38.2383 130 -38.2383 E-fermi : 0.1482 XC(G=0): -8.9152 alpha+bet : -8.3088 Fermi energy: 0.1482065922 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4770 2.00000 2 -27.4770 2.00000 3 -27.3244 2.00000 4 -27.3243 2.00000 5 -27.1908 2.00000 6 -27.1907 2.00000 7 -27.1846 2.00000 8 -27.1843 2.00000 9 -23.1706 2.00000 10 -23.1590 2.00000 11 -23.1021 2.00000 12 -23.0984 2.00000 13 -23.0179 2.00000 14 -23.0120 2.00000 15 -22.9482 2.00000 16 -22.9436 2.00000 17 -19.6961 2.00000 18 -19.6700 2.00000 19 -19.5608 2.00000 20 -19.5174 2.00000 21 -19.4485 2.00000 22 -19.4400 2.00000 23 -19.4133 2.00000 24 -19.3795 2.00000 25 -19.3681 2.00000 26 -19.3668 2.00000 27 -19.3492 2.00000 28 -19.3363 2.00000 29 -19.3257 2.00000 30 -19.3180 2.00000 31 -19.2147 2.00000 32 -19.2126 2.00000 33 -19.1817 2.00000 34 -19.1812 2.00000 35 -19.1720 2.00000 36 -19.1520 2.00000 37 -19.0042 2.00000 38 -18.9503 2.00000 39 -18.9406 2.00000 40 -18.9159 2.00000 41 -18.9025 2.00000 42 -18.8962 2.00000 43 -18.8856 2.00000 44 -18.8605 2.00000 45 -18.8357 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0.012362 -0.050651 0.038390 15.21242 2.74844 3.32904 -0.012362 -0.050651 -0.038390 24.93520 5.13429 3.38012 -0.012362 0.050651 -0.038390 13.20519 5.13429 6.07056 0.012362 0.050651 0.038390 20.05711 5.63327 1.41683 -0.024301 0.008306 0.018559 18.08327 5.63327 8.03385 0.024301 0.008306 -0.018559 8.36049 2.24946 7.98277 0.024301 -0.008306 -0.018559 10.33433 2.24946 1.36576 -0.024301 -0.008306 0.018559 19.56512 2.29905 6.11045 -0.027690 0.050660 -0.005678 18.57527 2.29905 3.34023 0.027690 0.050660 0.005678 8.85249 5.58368 3.28916 0.027690 -0.050660 0.005678 9.84234 5.58368 6.05937 -0.027690 -0.050660 -0.005678 3.56281 2.93137 3.14747 0.050233 0.019138 0.013692 15.13201 2.93137 6.20106 -0.050233 0.019138 -0.013692 24.85479 4.95136 6.25213 -0.050233 -0.019138 -0.013692 13.28560 4.95136 3.19854 0.050233 -0.019138 0.013692 12.05987 0.00000 7.97115 0.026757 -0.000000 0.054500 6.63495 0.00000 1.37738 -0.026757 -0.000000 -0.054500 1.62251 0.00000 2.19121 0.029258 -0.000000 0.018254 17.07231 0.00000 7.15732 -0.029258 -0.000000 -0.018254 0.18556 0.00000 2.81105 0.001790 -0.000000 0.016461 18.50926 0.00000 6.53748 -0.001790 -0.000000 -0.016461 10.67499 0.00000 7.11242 0.043049 -0.000000 0.008839 8.01983 0.00000 2.23611 -0.043049 -0.000000 -0.008839 9.11821 0.00000 7.31655 -0.003083 -0.000000 -0.007117 9.57661 0.00000 2.03198 0.003083 -0.000000 0.007117 4.11678 2.41605 6.72941 -0.018214 0.014733 -0.046049 14.57804 2.41605 2.61912 0.018214 0.014733 0.046049 24.30082 5.46668 2.67020 0.018214 -0.014733 0.046049 13.83957 5.46668 6.78048 -0.018214 -0.014733 -0.046049 2.98837 1.93952 5.72624 0.009518 0.028718 0.007136 15.70645 1.93952 3.62229 -0.009518 0.028718 -0.007136 25.42923 5.94321 3.67336 -0.009518 -0.028718 -0.007136 12.71116 5.94321 5.77731 0.009518 -0.028718 0.007136 20.38851 5.24996 0.56832 -0.004278 0.015687 -0.013587 17.75188 5.24996 8.88235 0.004278 0.015687 0.013587 8.02910 2.63277 8.83128 0.004278 -0.015687 0.013587 10.66572 2.63277 0.51725 -0.004278 -0.015687 -0.013587 20.89557 5.96616 1.82469 -0.005816 0.007031 -0.003330 17.24481 5.96616 7.62598 0.005816 0.007031 0.003330 7.52203 1.91657 7.57491 0.005816 -0.007031 0.003330 11.17279 1.91657 1.77362 -0.005816 -0.007031 -0.003330 20.08094 2.48693 5.29901 0.017040 0.014594 -0.026763 18.05945 2.48693 4.15167 -0.017040 0.014594 0.026763 8.33667 5.39579 4.10059 -0.017040 -0.014594 0.026763 10.35815 5.39579 5.24794 0.017040 -0.014594 -0.026763 20.09630 1.68830 6.65859 0.023960 -0.037227 0.008667 18.04409 1.68830 2.79209 -0.023960 -0.037227 -0.008667 8.32130 6.19443 2.74102 -0.023960 0.037227 -0.008667 10.37352 6.19443 6.60751 0.023960 0.037227 0.008667 3.63296 1.94791 3.06287 0.006086 -0.003056 -0.008062 15.06186 1.94791 6.28566 -0.006086 -0.003056 0.008062 24.78465 5.93482 6.33673 -0.006086 0.003056 0.008062 13.35574 5.93482 3.11395 0.006086 0.003056 -0.008062 22.16010 3.15074 2.79582 -0.036525 -0.000418 -0.020562 15.98029 3.15074 6.65485 0.036525 -0.000418 0.020562 6.25750 4.73199 6.60378 0.036525 0.000418 0.020562 12.43732 4.73199 2.74475 -0.036525 0.000418 -0.020562 13.00511 0.00000 7.66411 -0.024637 -0.000000 0.014147 5.68972 0.00000 1.68442 0.024637 -0.000000 -0.014147 12.06358 0.00000 8.95388 0.009585 -0.000000 -0.024690 6.63125 0.00000 0.39465 -0.009585 -0.000000 0.024690 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9099791183 eV energy without entropy= -690.9099791183 energy(sigma->0) = -690.90997912 d Force = 0.7716069E-03[ 0.679E-03, 0.864E-03] d Energy = 0.7915747E-03-0.200E-04 d Force =-0.3237049E+00[-0.324E+00,-0.323E+00] d Ewald =-0.6652876E-01-0.257E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000792 1 .order -0.000772 -0.000869 -0.000676 (g-gl).g = 0.985E-02 g.g = 0.939E-02 gl.gl = 0.488E-02 g(Force) = 0.937E-02 g(Stress)= 0.160E-04 ortho =-0.480E-03 gamma = 2.01866 trial = 0.10313 opt step = 0.41252 (harmonic = 0.46487) maximal distance =0.00743082 next E = -690.911145 (d E = -0.00196) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3291164E-02 (-0.1301707E+00) number of electron 560.0000033 magnetization augmentation part 35.0597411 magnetization free energy = -0.677530893093E+03 energy without entropy= -0.677530893093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.2419039E-02 (-0.2828718E-02) number of electron 560.0000032 magnetization augmentation part 35.0639728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 0.9165 free energy = -0.677533312132E+03 energy without entropy= -0.677533312132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1382543E-03 (-0.5687289E-04) number of electron 560.0000032 magnetization augmentation part 35.0652861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 1.0682 1.8641 free energy = -0.677533173877E+03 energy without entropy= -0.677533173877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1908055E-04 (-0.4155802E-04) number of electron 560.0000032 magnetization augmentation part 35.0651588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.1953 0.9851 0.9851 free energy = -0.677533154797E+03 energy without entropy= -0.677533154797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4797454E-05 (-0.7116727E-05) number of electron 560.0000032 magnetization augmentation part 35.0651588 magnetization free energy = -0.677533159594E+03 energy without entropy= -0.677533159594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7355 2 -34.7355 3 -34.5720 4 -34.5720 5 -34.4404 6 -34.4404 7 -34.4404 8 -34.4404 9 -38.0781 10 -38.5892 11 -38.3438 12 -38.3438 13 -38.4690 14 -38.4690 15 -38.4690 16 -38.4690 17 -94.6139 18 -94.6139 19 -94.6139 20 -94.6139 21 -94.5178 22 -94.5178 23 -94.5178 24 -94.5178 25 -93.5456 26 -93.5456 27 -93.0405 28 -93.0405 29 -92.8876 30 -92.8876 31 -92.8876 32 -92.8876 33 -74.2529 34 -74.2529 35 -74.2529 36 -74.2529 37 -74.2767 38 -74.2768 39 -74.2767 40 -74.2768 41 -74.1480 42 -74.1480 43 -74.1480 44 -74.1480 45 -74.1730 46 -74.1730 47 -74.1730 48 -74.1730 49 -74.2387 50 -74.2387 51 -74.2387 52 -74.2387 53 -74.1785 54 -74.1785 55 -74.1785 56 -74.1785 57 -74.2763 58 -74.2763 59 -74.2763 60 -74.2763 61 -73.8877 62 -73.8877 63 -73.8877 64 -73.8877 65 -74.7074 66 -74.7074 67 -74.0229 68 -74.0229 69 -74.6030 70 -74.6030 71 -74.6030 72 -74.6030 73 -74.4860 74 -74.4860 75 -74.4860 76 -74.4860 77 -74.8871 78 -74.8871 79 -74.8871 80 -74.8871 81 -74.6269 82 -74.6269 83 -74.6269 84 -74.6269 85 -74.6341 86 -74.6341 87 -38.2084 88 -38.2084 89 -38.5830 90 -38.5830 91 -37.3209 92 -37.3209 93 -38.0643 94 -38.0643 95 -37.7236 96 -37.7237 97 -37.7236 98 -37.7237 99 -38.0962 100 -38.0962 101 -38.0962 102 -38.0962 103 -38.0244 104 -38.0245 105 -38.0244 106 -38.0245 107 -37.8831 108 -37.8830 109 -37.8831 110 -37.8830 111 -38.4381 112 -38.4382 113 -38.4381 114 -38.4382 115 -38.4716 116 -38.4717 117 -38.4716 118 -38.4717 119 -38.1320 120 -38.1320 121 -38.1320 122 -38.1320 123 -37.9188 124 -37.9188 125 -37.9188 126 -37.9188 127 -38.1535 128 -38.1535 129 -38.2506 130 -38.2506 E-fermi : 0.1480 XC(G=0): -8.9158 alpha+bet : -8.3100 Fermi energy: 0.1479781191 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4770 2.00000 2 -27.4770 2.00000 3 -27.3283 2.00000 4 -27.3282 2.00000 5 -27.1898 2.00000 6 -27.1896 2.00000 7 -27.1835 2.00000 8 -27.1833 2.00000 9 -23.1719 2.00000 10 -23.1603 2.00000 11 -23.1037 2.00000 12 -23.1001 2.00000 13 -23.0204 2.00000 14 -23.0145 2.00000 15 -22.9508 2.00000 16 -22.9461 2.00000 17 -19.6897 2.00000 18 -19.6641 2.00000 19 -19.5527 2.00000 20 -19.5098 2.00000 21 -19.4481 2.00000 22 -19.4396 2.00000 23 -19.4128 2.00000 24 -19.3803 2.00000 25 -19.3652 2.00000 26 -19.3634 2.00000 27 -19.3469 2.00000 28 -19.3396 2.00000 29 -19.3213 2.00000 30 -19.3194 2.00000 31 -19.2182 2.00000 32 -19.2167 2.00000 33 -19.1837 2.00000 34 -19.1835 2.00000 35 -19.1738 2.00000 36 -19.1537 2.00000 37 -19.0008 2.00000 38 -18.9493 2.00000 39 -18.9428 2.00000 40 -18.9170 2.00000 41 -18.9042 2.00000 42 -18.9025 2.00000 43 -18.8865 2.00000 44 -18.8620 2.00000 45 -18.8361 2.00000 46 -18.8189 2.00000 47 -18.8116 2.00000 48 -18.8080 2.00000 49 -18.7815 2.00000 50 -18.7769 2.00000 51 -18.7595 2.00000 52 -18.7425 2.00000 53 -18.7257 2.00000 54 -18.7179 2.00000 55 -18.7099 2.00000 56 -18.7047 2.00000 57 -18.6828 2.00000 58 -18.6769 2.00000 59 -18.6509 2.00000 60 -18.6327 2.00000 61 -18.6282 2.00000 62 -18.6002 2.00000 63 -13.2558 2.00000 64 -13.2538 2.00000 65 -12.7341 2.00000 66 -12.7312 2.00000 67 -12.6604 2.00000 68 -12.6560 2.00000 69 -12.5742 2.00000 70 -12.5694 2.00000 71 -11.0176 2.00000 72 -11.0169 2.00000 73 -11.0053 2.00000 74 -11.0012 2.00000 75 -10.9663 2.00000 76 -10.9659 2.00000 77 -10.8705 2.00000 78 -10.8681 2.00000 79 -10.8499 2.00000 80 -10.8438 2.00000 81 -10.8427 2.00000 82 -10.8426 2.00000 83 -10.7874 2.00000 84 -10.7724 2.00000 85 -10.7597 2.00000 86 -10.7511 2.00000 87 -10.7222 2.00000 88 -10.7197 2.00000 89 -10.7129 2.00000 90 -10.7053 2.00000 91 -10.7011 2.00000 92 -10.6969 2.00000 93 -10.6790 2.00000 94 -10.6776 2.00000 95 -9.1309 2.00000 96 -8.9687 2.00000 97 -8.9384 2.00000 98 -8.8503 2.00000 99 -8.7628 2.00000 100 -8.5981 2.00000 101 -8.5622 2.00000 102 -8.4082 2.00000 103 -7.8416 2.00000 104 -7.7299 2.00000 105 -7.4941 2.00000 106 -7.4138 2.00000 107 -7.3327 2.00000 108 -7.3304 2.00000 109 -7.3067 2.00000 110 -7.2845 2.00000 111 -7.2601 2.00000 112 -7.2174 2.00000 113 -7.1666 2.00000 114 -7.1461 2.00000 115 -7.1371 2.00000 116 -7.1108 2.00000 117 -7.0758 2.00000 118 -7.0518 2.00000 119 -7.0016 2.00000 120 -6.9868 2.00000 121 -6.9689 2.00000 122 -6.9608 2.00000 123 -6.8382 2.00000 124 -6.8124 2.00000 125 -6.7645 2.00000 126 -6.5569 2.00000 127 -6.5307 2.00000 128 -6.5088 2.00000 129 -6.4940 2.00000 130 -6.4346 2.00000 131 -6.3942 2.00000 132 -6.3849 2.00000 133 -6.3679 2.00000 134 -6.3129 2.00000 135 -6.2414 2.00000 136 -6.1235 2.00000 137 -6.1192 2.00000 138 -6.0153 2.00000 139 -5.9985 2.00000 140 -5.9918 2.00000 141 -5.9828 2.00000 142 -5.8851 2.00000 143 -5.8184 2.00000 144 -5.8144 2.00000 145 -5.7845 2.00000 146 -5.7779 2.00000 147 -5.5710 2.00000 148 -5.5348 2.00000 149 -4.9973 2.00000 150 -4.9932 2.00000 151 -4.6488 2.00000 152 -4.5863 2.00000 153 -4.5825 2.00000 154 -4.5506 2.00000 155 -4.5196 2.00000 156 -4.4848 2.00000 157 -4.4254 2.00000 158 -4.4036 2.00000 159 -4.3777 2.00000 160 -4.2575 2.00000 161 -4.2393 2.00000 162 -4.2383 2.00000 163 -4.2056 2.00000 164 -4.1667 2.00000 165 -4.1014 2.00000 166 -4.0954 2.00000 167 -4.0387 2.00000 168 -3.9830 2.00000 169 -3.5845 2.00000 170 -3.5671 2.00000 171 -3.5583 2.00000 172 -3.5017 2.00000 173 -3.3616 2.00000 174 -3.3546 2.00000 175 -3.3255 2.00000 176 -3.1945 2.00000 177 -3.1881 2.00000 178 -3.1725 2.00000 179 -3.1583 2.00000 180 -3.0307 2.00000 181 -3.0100 2.00000 182 -2.9909 2.00000 183 -2.9847 2.00000 184 -2.9782 2.00000 185 -2.9188 2.00000 186 -2.9124 2.00000 187 -2.9005 2.00000 188 -2.8895 2.00000 189 -2.8721 2.00000 190 -2.8482 2.00000 191 -2.7531 2.00000 192 -2.7052 2.00000 193 -2.7022 2.00000 194 -2.6888 2.00000 195 -2.6775 2.00000 196 -2.6388 2.00000 197 -2.6154 2.00000 198 -2.6124 2.00000 199 -2.5678 2.00000 200 -2.5622 2.00000 201 -2.4938 2.00000 202 -2.4224 2.00000 203 -2.4102 2.00000 204 -2.3419 2.00000 205 -2.3314 2.00000 206 -2.3176 2.00000 207 -2.2874 2.00000 208 -2.2406 2.00000 209 -2.1916 2.00000 210 -2.1700 2.00000 211 -2.1047 2.00000 212 -2.0214 2.00000 213 -2.0142 2.00000 214 -1.9404 2.00000 215 -1.9212 2.00000 216 -1.8850 2.00000 217 -1.8348 2.00000 218 -1.7421 2.00000 219 -1.7289 2.00000 220 -1.6987 2.00000 221 -1.6742 2.00000 222 -1.6632 2.00000 223 -1.5015 2.00000 224 -1.4912 2.00000 225 -1.4672 2.00000 226 -1.4511 2.00000 227 -1.4097 2.00000 228 -1.3624 2.00000 229 -1.3571 2.00000 230 -1.3532 2.00000 231 -1.3268 2.00000 232 -1.2631 2.00000 233 -1.2599 2.00000 234 -1.2221 2.00000 235 -1.1138 2.00000 236 -1.0880 2.00000 237 -1.0339 2.00000 238 -1.0255 2.00000 239 -0.9922 2.00000 240 -0.9442 2.00000 241 -0.8910 2.00000 242 -0.8887 2.00000 243 -0.8813 2.00000 244 -0.8761 2.00000 245 -0.8539 2.00000 246 -0.8181 2.00000 247 -0.7952 2.00000 248 -0.7615 2.00000 249 -0.7530 2.00000 250 -0.7526 2.00000 251 -0.7454 2.00000 252 -0.7382 2.00000 253 -0.7207 2.00000 254 -0.7118 2.00000 255 -0.6906 2.00000 256 -0.6489 2.00000 257 -0.6459 2.00000 258 -0.6339 2.00000 259 -0.6276 2.00000 260 -0.6125 2.00000 261 -0.6039 2.00000 262 -0.6022 2.00000 263 -0.6016 2.00000 264 -0.5890 2.00000 265 -0.5764 2.00000 266 -0.5303 2.00000 267 -0.5195 2.00000 268 -0.4904 2.00000 269 -0.4704 2.00000 270 -0.4619 2.00000 271 -0.4571 2.00000 272 -0.4432 2.00000 273 -0.4224 2.00000 274 -0.3956 2.00000 275 -0.3640 2.00000 276 -0.3372 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0.1434652E-02[ 0.833E-03, 0.204E-02] d Energy = 0.1439651E-02-0.500E-05 d Force =-0.9776223E+00[-0.982E+00,-0.973E+00] d Ewald =-0.2059942E+00-0.772E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1531959E-01 (-0.5202239E+00) number of electron 560.0000039 magnetization augmentation part 35.0604535 magnetization free energy = -0.677517835203E+03 energy without entropy= -0.677517835203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.9722366E-02 (-0.1134529E-01) number of electron 560.0000039 magnetization augmentation part 35.0690415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 0.9148 free energy = -0.677527557569E+03 energy without entropy= -0.677527557569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.5509800E-03 (-0.2235666E-03) number of electron 560.0000039 magnetization augmentation part 35.0713908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 1.0663 1.8789 free energy = -0.677527006589E+03 energy without entropy= -0.677527006589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.7997669E-04 (-0.1664715E-03) number of electron 560.0000039 magnetization augmentation part 35.0710510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.1964 0.9852 0.9852 free energy = -0.677526926612E+03 energy without entropy= -0.677526926612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1738021E-04 (-0.2848049E-04) number of electron 560.0000039 magnetization augmentation part 35.0700902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 2.4227 1.0891 1.0891 0.8164 free energy = -0.677526943993E+03 energy without entropy= -0.677526943993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.4375361E-05 (-0.5929019E-05) number of electron 560.0000039 magnetization augmentation part 35.0700902 magnetization free energy = -0.677526948368E+03 energy without entropy= -0.677526948368E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.59741 -14.49988 -13.82487 -0.00000 0.00000 0.23907 ------------------------------------------------------------------------------------- Total 1.55786 0.26209 0.12623 0.00000 0.00000 -0.23854 in kB 1.76106 0.29628 0.14270 0.00000 0.00000 -0.26965 external pressure = 0.73 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.32 direct lattice vectors reciprocal lattice vectors 19.435964331 0.000000000 0.097163768 0.051430084 -0.063439659 0.004185968 9.717982165 7.881505173 0.048581884 0.000000000 0.126879318 0.000000000 -0.752754406 0.000000000 9.248572099 -0.000540315 0.000000000 0.108080822 length of vectors 19.436207199 12.512380323 9.279155407 0.081775095 0.126879318 0.108082173 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.27710 0.00000 4.02993 -0.003380 -0.000000 0.023110 5.40611 0.00000 5.31581 0.003380 -0.000000 -0.023110 3.00689 0.00000 8.53278 -0.008222 -0.000000 0.011300 15.67632 0.00000 0.81295 0.008222 -0.000000 -0.011300 22.59431 4.96328 7.91317 0.009512 0.002015 0.021252 15.52487 4.96328 1.52973 -0.009512 0.002015 -0.021252 5.80688 2.91823 1.48115 -0.009512 -0.002015 -0.021252 12.87633 2.91823 7.86459 0.009512 -0.002015 0.021252 9.34160 0.00000 4.67287 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48261 3.94075 4.64858 -0.000000 -0.000000 -0.000000 14.20060 3.94075 4.69716 -0.000000 -0.000000 -0.000000 19.27987 3.99881 2.41454 -0.003491 -0.031154 -0.028629 18.83930 3.99881 7.02836 0.003491 -0.031154 0.028629 9.12132 3.88269 6.97978 0.003491 0.031154 0.028629 9.56189 3.88269 2.36596 -0.003491 0.031154 -0.028629 20.94918 5.25663 4.87973 -0.083235 0.028727 -0.059418 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6.62382 0.00000 0.39524 -0.016263 -0.000000 -0.078340 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9100740229 eV energy without entropy= -690.9100740229 energy(sigma->0) = -690.91007402 d Force =-0.1060179E-02[-0.379E-02, 0.167E-02] d Energy =-0.1344746E-02 0.285E-03 d Force =-0.1984549E+01[-0.200E+01,-0.197E+01] d Ewald =-0.4408641E+00-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3090227E-03 (-0.2811772E+00) number of electron 560.0000034 magnetization augmentation part 35.0735115 magnetization free energy = -0.677527253015E+03 energy without entropy= -0.677527253015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.5178635E-02 (-0.6050616E-02) number of electron 560.0000034 magnetization augmentation part 35.0674174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9042 0.9042 free energy = -0.677532431651E+03 energy without entropy= -0.677532431651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3202456E-03 (-0.1206170E-03) number of electron 560.0000034 magnetization augmentation part 35.0648509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 1.0738 1.8551 free energy = -0.677532111405E+03 energy without entropy= -0.677532111405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.5239898E-04 (-0.9030840E-04) number of electron 560.0000034 magnetization augmentation part 35.0648003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 2.1919 0.9916 0.9916 free energy = -0.677532059006E+03 energy without entropy= -0.677532059006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.7992727E-05 (-0.1535735E-04) number of electron 560.0000034 magnetization augmentation part 35.0654882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.4295 1.0941 1.0941 0.8148 free energy = -0.677532066999E+03 energy without entropy= -0.677532066999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) :-0.1733279E-06 (-0.3040222E-05) number of electron 560.0000034 magnetization augmentation part 35.0654882 magnetization free energy = -0.677532067172E+03 energy without entropy= -0.677532067172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7364 2 -34.7364 3 -34.5743 4 -34.5743 5 -34.4395 6 -34.4395 7 -34.4395 8 -34.4395 9 -38.0755 10 -38.5849 11 -38.3467 12 -38.3467 13 -38.4679 14 -38.4679 15 -38.4679 16 -38.4679 17 -94.6146 18 -94.6146 19 -94.6146 20 -94.6146 21 -94.5137 22 -94.5137 23 -94.5137 24 -94.5137 25 -93.5449 26 -93.5449 27 -93.0434 28 -93.0434 29 -92.8870 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-.253E+01 -.169E-03 -.199E-07 -.553E-04 0.102E+02 -.863E-06 -.774E+02 -.104E+02 -.108E-12 0.856E+02 0.168E+00 0.000E+00 -.810E+01 0.646E-04 0.367E-08 0.268E-03 -.102E+02 0.863E-06 0.774E+02 0.104E+02 0.722E-12 -.856E+02 -.168E+00 0.000E+00 0.810E+01 -.646E-04 -.367E-08 -.268E-03 ----------------------------------------------------------------------------------------------- 0.112E-10 -.140E-09 0.202E-09 0.473E-12 0.257E-12 -.725E-12 -.860E-15 -.266E-13 -.355E-14 -.756E-11 -.447E-12 0.311E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27873 0.00000 4.03505 -0.001181 -0.000000 0.017717 5.41018 0.00000 5.31206 0.001181 -0.000000 -0.017717 3.00791 0.00000 8.53323 -0.003281 -0.000000 0.005705 15.68099 0.00000 0.81387 0.003281 -0.000000 -0.005705 22.60153 4.96417 7.91552 0.007899 0.002682 0.014063 15.52805 4.96417 1.53120 -0.007899 0.002682 -0.014063 5.80771 2.91793 1.48139 -0.007899 -0.002682 -0.014063 12.88119 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6.28794 -0.009328 -0.017239 0.005048 24.77722 5.93138 6.33774 -0.009328 0.017239 0.005048 13.35236 5.93138 3.10897 0.009328 0.017239 -0.005048 22.15508 3.15392 2.78920 -0.004397 -0.009268 -0.003766 15.97450 3.15392 6.65752 0.004397 -0.009268 0.003766 6.25416 4.72818 6.60771 0.004397 0.009268 0.003766 12.43474 4.72818 2.73940 -0.004397 0.009268 -0.003766 12.99810 0.00000 7.65941 0.000435 -0.000000 0.014279 5.69081 0.00000 1.68769 -0.000435 -0.000000 -0.014279 12.06144 0.00000 8.95215 0.012833 -0.000000 0.027572 6.62746 0.00000 0.39495 -0.012833 -0.000000 -0.027572 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9116198012 eV energy without entropy= -690.9116198012 energy(sigma->0) = -690.91161980 d Force = 0.1285350E-02[-0.216E-03, 0.279E-02] d Energy = 0.1545778E-02-0.260E-03 d Force = 0.1463640E+01[ 0.145E+01, 0.147E+01] d Ewald = 0.3279724E+00 0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.5770088E-03 (-0.1824471E-01) number of electron 560.0000036 magnetization augmentation part 35.0629443 magnetization free energy = -0.677532644008E+03 energy without entropy= -0.677532644008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.3477835E-03 (-0.4100367E-03) number of electron 560.0000036 magnetization augmentation part 35.0632083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 0.9502 free energy = -0.677532991791E+03 energy without entropy= -0.677532991791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3132591E-04 (-0.8406922E-05) number of electron 560.0000036 magnetization augmentation part 35.0627630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 1.0673 1.9664 free energy = -0.677532960465E+03 energy without entropy= -0.677532960465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.6086331E-05 (-0.5751768E-05) number of electron 560.0000036 magnetization augmentation part 35.0627630 magnetization free energy = -0.677532954379E+03 energy without entropy= -0.677532954379E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7357 2 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-74.6362 87 -38.2012 88 -38.2012 89 -38.5766 90 -38.5766 91 -37.3172 92 -37.3172 93 -38.0655 94 -38.0655 95 -37.7370 96 -37.7371 97 -37.7370 98 -37.7371 99 -38.1064 100 -38.1064 101 -38.1064 102 -38.1064 103 -38.0170 104 -38.0171 105 -38.0170 106 -38.0171 107 -37.8803 108 -37.8802 109 -37.8803 110 -37.8802 111 -38.4272 112 -38.4273 113 -38.4272 114 -38.4273 115 -38.4618 116 -38.4619 117 -38.4618 118 -38.4619 119 -38.1274 120 -38.1273 121 -38.1274 122 -38.1273 123 -37.9096 124 -37.9097 125 -37.9096 126 -37.9097 127 -38.1587 128 -38.1587 129 -38.2593 130 -38.2593 E-fermi : 0.1464 XC(G=0): -8.9163 alpha+bet : -8.3105 Fermi energy: 0.1464381422 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4774 2.00000 2 -27.4774 2.00000 3 -27.3312 2.00000 4 -27.3311 2.00000 5 -27.1883 2.00000 6 -27.1881 2.00000 7 -27.1821 2.00000 8 -27.1818 2.00000 9 -23.1710 2.00000 10 -23.1594 2.00000 11 -23.1030 2.00000 12 -23.0993 2.00000 13 -23.0184 2.00000 14 -23.0124 2.00000 15 -22.9487 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2.56412 4.40673 -0.013442 -0.002845 0.002397 12.71829 2.56412 4.93984 0.013442 -0.002845 -0.002397 3.37342 2.67105 0.09551 0.018974 -0.004613 0.015442 15.31529 2.67105 9.25107 -0.018974 -0.004613 -0.015442 25.03571 5.21097 9.30049 -0.018974 0.004613 -0.015442 13.09384 5.21097 0.14493 0.018974 0.004613 0.015442 0.66765 0.00000 1.96772 0.012089 0.000000 0.007505 18.02105 0.00000 7.37885 -0.012089 0.000000 -0.007505 9.79894 0.00000 6.63307 0.018130 0.000000 0.036709 8.88976 0.00000 2.71350 -0.018130 0.000000 -0.036709 3.47625 2.74536 6.01565 -0.001764 -0.013037 0.012793 15.21246 2.74536 3.33092 0.001764 -0.013037 -0.012793 24.93288 5.13665 3.38035 0.001764 0.013037 -0.012793 13.19667 5.13665 6.06507 -0.001764 0.013037 0.012793 20.05228 5.63414 1.41479 -0.031248 0.005352 0.013403 18.07727 5.63414 8.03063 0.031248 0.005352 -0.013403 8.35684 2.24787 7.98121 0.031248 -0.005352 -0.013403 10.33186 2.24787 1.36536 -0.031248 -0.005352 0.013403 19.56051 2.30309 6.10461 0.013445 0.017923 0.008665 18.56904 2.30309 3.34081 -0.013445 0.017923 -0.008665 8.84862 5.57892 3.29139 -0.013445 -0.017923 -0.008665 9.84009 5.57892 6.05518 0.013445 -0.017923 0.008665 3.56375 2.93484 3.14341 0.000999 0.020192 -0.009875 15.12495 2.93484 6.20316 -0.000999 0.020192 0.009875 24.84537 4.94717 6.25258 -0.000999 -0.020192 0.009875 13.28418 4.94717 3.19284 0.000999 -0.020192 -0.009875 12.05453 0.00000 7.97051 -0.004781 0.000000 0.005005 6.63417 0.00000 1.37606 0.004781 0.000000 -0.005005 1.62421 0.00000 2.19353 -0.013049 0.000000 0.002225 17.06450 0.00000 7.15305 0.013049 0.000000 -0.002225 0.18654 0.00000 2.81257 0.011554 0.000000 -0.006989 18.50216 0.00000 6.53401 -0.011554 -0.000000 0.006989 10.66557 0.00000 7.11575 0.041966 0.000000 -0.012428 8.02314 0.00000 2.23082 -0.041966 -0.000000 0.012428 9.10961 0.00000 7.31455 -0.024987 0.000000 0.001137 9.57910 0.00000 2.03202 0.024987 0.000000 -0.001137 4.10760 2.41408 6.72677 0.010903 0.002067 -0.017971 14.58111 2.41408 2.61980 -0.010903 0.002067 0.017971 24.30153 5.46793 2.66923 -0.010903 -0.002067 0.017971 13.82802 5.46793 6.77619 0.010903 -0.002067 -0.017971 2.98216 1.93733 5.72165 0.001259 0.014126 0.003245 15.70655 1.93733 3.62493 -0.001259 0.014126 -0.003245 25.42697 5.94468 3.67435 -0.001259 -0.014126 -0.003245 12.70258 5.94468 5.77107 0.001259 -0.014126 0.003245 20.38350 5.25327 0.56498 -0.003759 0.010815 -0.002971 17.74605 5.25327 8.88044 0.003759 0.010815 0.002971 8.02563 2.62875 8.83102 0.003759 -0.010815 0.002971 10.66308 2.62875 0.51556 -0.003759 -0.010815 -0.002971 20.89051 5.96472 1.82473 -0.001846 0.009517 -0.007782 17.23904 5.96472 7.62069 0.001846 0.009517 0.007782 7.51862 1.91729 7.57127 0.001846 -0.009517 0.007782 11.17009 1.91729 1.77531 -0.001846 -0.009517 -0.007782 20.07584 2.49706 5.29347 0.002450 0.008268 -0.012384 18.05371 2.49706 4.15195 -0.002450 0.008268 0.012384 8.33329 5.38495 4.10253 -0.002450 -0.008268 0.012384 10.35542 5.38495 5.24405 0.002450 -0.008268 -0.012384 20.09269 1.68615 6.64666 -0.003414 -0.002436 -0.020184 18.03686 1.68615 2.79876 0.003414 -0.002436 0.020184 8.31644 6.19586 2.74934 0.003414 0.002436 0.020184 10.37227 6.19586 6.59723 -0.003414 0.002436 -0.020184 3.63210 1.95113 3.05832 0.009808 0.002265 -0.001980 15.05661 1.95113 6.28825 -0.009808 0.002265 0.001980 24.77703 5.93088 6.33767 -0.009808 -0.002265 0.001980 13.35252 5.93088 3.10775 0.009808 -0.002265 -0.001980 22.15531 3.15449 2.78754 0.005359 -0.009791 0.001418 15.97424 3.15449 6.65788 -0.005359 -0.009791 -0.001418 6.25382 4.72752 6.60846 -0.005359 0.009791 -0.001418 12.43489 4.72752 2.73812 0.005359 0.009791 0.001418 12.99736 0.00000 7.65843 0.001884 -0.000000 0.014818 5.69135 0.00000 1.68815 -0.001884 0.000000 -0.014818 12.06174 0.00000 8.95191 0.012497 0.000000 0.030350 6.62696 0.00000 0.39467 -0.012497 0.000000 -0.030350 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9126360682 eV energy without entropy= -690.9126360682 energy(sigma->0) = -690.91263607 d Force = 0.9860871E-03[ 0.683E-03, 0.129E-02] d Energy = 0.1016267E-02-0.302E-04 d Force = 0.1927720E+01[ 0.193E+01, 0.193E+01] d Ewald = 0.1779578E+01 0.148E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001016 1 .order -0.000999 -0.001310 -0.000688 (g-gl).g = 0.454E-02 g.g = 0.656E-02 gl.gl = 0.939E-02 g(Force) = 0.629E-02 g(Stress)= 0.270E-03 ortho = 0.129E-03 gamma = 0.48384 trial = 0.19771 opt step = 0.41627 (harmonic = 0.41627) maximal distance =0.00386759 next E = -690.912998 (d E = -0.00138) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.5182900E-04 (-0.2241773E-01) number of electron 560.0000037 magnetization augmentation part 35.0596687 magnetization free energy = -0.677532908636E+03 energy without entropy= -0.677532908636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4382808E-03 (-0.5126470E-03) number of electron 560.0000037 magnetization augmentation part 35.0599623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.677533346917E+03 energy without entropy= -0.677533346917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3315762E-04 (-0.1072559E-04) number of electron 560.0000037 magnetization augmentation part 35.0594177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 1.0633 1.9630 free energy = -0.677533313759E+03 energy without entropy= -0.677533313759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.4728048E-05 (-0.6582617E-05) number of electron 560.0000037 magnetization augmentation part 35.0594177 magnetization free energy = -0.677533309031E+03 energy without entropy= -0.677533309031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7351 2 -34.7351 3 -34.5759 4 -34.5759 5 -34.4374 6 -34.4374 7 -34.4374 8 -34.4374 9 -38.0751 10 -38.5886 11 -38.3470 12 -38.3469 13 -38.4676 14 -38.4676 15 -38.4676 16 -38.4676 17 -94.6173 18 -94.6173 19 -94.6173 20 -94.6173 21 -94.5168 22 -94.5168 23 -94.5168 24 -94.5168 25 -93.5463 26 -93.5463 27 -93.0450 28 -93.0450 29 -92.8846 30 -92.8846 31 -92.8846 32 -92.8846 33 -74.2486 34 -74.2486 35 -74.2486 36 -74.2486 37 -74.2840 38 -74.2840 39 -74.2840 40 -74.2840 41 -74.1466 42 -74.1466 43 -74.1466 44 -74.1466 45 -74.1735 46 -74.1735 47 -74.1735 48 -74.1735 49 -74.2413 50 -74.2413 51 -74.2413 52 -74.2413 53 -74.1793 54 -74.1792 55 -74.1793 56 -74.1792 57 -74.2793 58 -74.2793 59 -74.2793 60 -74.2793 61 -73.8800 62 -73.8800 63 -73.8800 64 -73.8800 65 -74.7056 66 -74.7056 67 -74.0195 68 -74.0195 69 -74.6096 70 -74.6096 71 -74.6096 72 -74.6096 73 -74.4822 74 -74.4822 75 -74.4822 76 -74.4822 77 -74.8824 78 -74.8824 79 -74.8824 80 -74.8824 81 -74.6245 82 -74.6245 83 -74.6245 84 -74.6245 85 -74.6368 86 -74.6368 87 -38.2028 88 -38.2028 89 -38.5760 90 -38.5760 91 -37.3128 92 -37.3128 93 -38.0656 94 -38.0656 95 -37.7464 96 -37.7465 97 -37.7464 98 -37.7465 99 -38.1155 100 -38.1155 101 -38.1155 102 -38.1155 103 -38.0081 104 -38.0082 105 -38.0081 106 -38.0082 107 -37.8753 108 -37.8751 109 -37.8753 110 -37.8751 111 -38.4201 112 -38.4201 113 -38.4201 114 -38.4201 115 -38.4579 116 -38.4579 117 -38.4579 118 -38.4579 119 -38.1206 120 -38.1206 121 -38.1206 122 -38.1206 123 -37.9054 124 -37.9054 125 -37.9054 126 -37.9054 127 -38.1597 128 -38.1597 129 -38.2605 130 -38.2605 E-fermi : 0.1454 XC(G=0): -8.9164 alpha+bet : -8.3103 Fermi energy: 0.1453651635 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4768 2.00000 2 -27.4768 2.00000 3 -27.3320 2.00000 4 -27.3319 2.00000 5 -27.1871 2.00000 6 -27.1869 2.00000 7 -27.1808 2.00000 8 -27.1805 2.00000 9 -23.1690 2.00000 10 -23.1573 2.00000 11 -23.1009 2.00000 12 -23.0973 2.00000 13 -23.0156 2.00000 14 -23.0096 2.00000 15 -22.9457 2.00000 16 -22.9410 2.00000 17 -19.6792 2.00000 18 -19.6537 2.00000 19 -19.5412 2.00000 20 -19.4973 2.00000 21 -19.4466 2.00000 22 -19.4389 2.00000 23 -19.4065 2.00000 24 -19.3703 2.00000 25 -19.3611 2.00000 26 -19.3610 2.00000 27 -19.3413 2.00000 28 -19.3396 2.00000 29 -19.3201 2.00000 30 -19.3140 2.00000 31 -19.2330 2.00000 32 -19.2329 2.00000 33 -19.1926 2.00000 34 -19.1889 2.00000 35 -19.1655 2.00000 36 -19.1476 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2.00000 137 -6.1183 2.00000 138 -6.0134 2.00000 139 -5.9967 2.00000 140 -5.9922 2.00000 141 -5.9813 2.00000 142 -5.8840 2.00000 143 -5.8157 2.00000 144 -5.8120 2.00000 145 -5.7832 2.00000 146 -5.7762 2.00000 147 -5.5683 2.00000 148 -5.5328 2.00000 149 -4.9987 2.00000 150 -4.9947 2.00000 151 -4.6511 2.00000 152 -4.5877 2.00000 153 -4.5807 2.00000 154 -4.5518 2.00000 155 -4.5161 2.00000 156 -4.4834 2.00000 157 -4.4241 2.00000 158 -4.4073 2.00000 159 -4.3793 2.00000 160 -4.2588 2.00000 161 -4.2386 2.00000 162 -4.2381 2.00000 163 -4.2059 2.00000 164 -4.1658 2.00000 165 -4.1015 2.00000 166 -4.0963 2.00000 167 -4.0373 2.00000 168 -3.9823 2.00000 169 -3.5853 2.00000 170 -3.5678 2.00000 171 -3.5573 2.00000 172 -3.5011 2.00000 173 -3.3599 2.00000 174 -3.3548 2.00000 175 -3.3232 2.00000 176 -3.1933 2.00000 177 -3.1871 2.00000 178 -3.1721 2.00000 179 -3.1578 2.00000 180 -3.0290 2.00000 181 -3.0095 2.00000 182 -2.9888 2.00000 183 -2.9837 2.00000 184 -2.9761 2.00000 185 -2.9180 2.00000 186 -2.9116 2.00000 187 -2.9003 2.00000 188 -2.8893 2.00000 189 -2.8709 2.00000 190 -2.8464 2.00000 191 -2.7521 2.00000 192 -2.7039 2.00000 193 -2.7002 2.00000 194 -2.6874 2.00000 195 -2.6760 2.00000 196 -2.6357 2.00000 197 -2.6141 2.00000 198 -2.6099 2.00000 199 -2.5669 2.00000 200 -2.5613 2.00000 201 -2.4930 2.00000 202 -2.4203 2.00000 203 -2.4103 2.00000 204 -2.3407 2.00000 205 -2.3276 2.00000 206 -2.3134 2.00000 207 -2.2841 2.00000 208 -2.2378 2.00000 209 -2.1886 2.00000 210 -2.1664 2.00000 211 -2.1052 2.00000 212 -2.0225 2.00000 213 -2.0132 2.00000 214 -1.9387 2.00000 215 -1.9225 2.00000 216 -1.8861 2.00000 217 -1.8331 2.00000 218 -1.7370 2.00000 219 -1.7235 2.00000 220 -1.6990 2.00000 221 -1.6730 2.00000 222 -1.6579 2.00000 223 -1.5005 2.00000 224 -1.4923 2.00000 225 -1.4674 2.00000 226 -1.4488 2.00000 227 -1.4061 2.00000 228 -1.3631 2.00000 229 -1.3565 2.00000 230 -1.3541 2.00000 231 -1.3266 2.00000 232 -1.2641 2.00000 233 -1.2606 2.00000 234 -1.2245 2.00000 235 -1.1146 2.00000 236 -1.0859 2.00000 237 -1.0300 2.00000 238 -1.0225 2.00000 239 -0.9920 2.00000 240 -0.9455 2.00000 241 -0.8931 2.00000 242 -0.8910 2.00000 243 -0.8812 2.00000 244 -0.8771 2.00000 245 -0.8549 2.00000 246 -0.8185 2.00000 247 -0.7937 2.00000 248 -0.7621 2.00000 249 -0.7524 2.00000 250 -0.7523 2.00000 251 -0.7461 2.00000 252 -0.7384 2.00000 253 -0.7220 2.00000 254 -0.7116 2.00000 255 -0.6906 2.00000 256 -0.6476 2.00000 257 -0.6468 2.00000 258 -0.6357 2.00000 259 -0.6292 2.00000 260 -0.6108 2.00000 261 -0.6049 2.00000 262 -0.6029 2.00000 263 -0.6003 2.00000 264 -0.5890 2.00000 265 -0.5774 2.00000 266 -0.5272 2.00000 267 -0.5168 2.00000 268 -0.4919 2.00000 269 -0.4696 2.00000 270 -0.4624 2.00000 271 -0.4561 2.00000 272 -0.4413 2.00000 273 -0.4247 2.00000 274 -0.3935 2.00000 275 -0.3622 2.00000 276 -0.3351 2.00000 277 -0.3321 2.00000 278 -0.3055 2.00000 279 -0.1247 2.00000 280 -0.1064 2.00000 281 5.1051 0.00000 282 6.2966 0.00000 283 6.4612 0.00000 284 6.8061 0.00000 285 6.8370 0.00000 286 7.0945 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0.006826 15.97395 3.15512 6.65829 -0.016144 -0.010185 -0.006826 6.25344 4.72679 6.60928 -0.016144 0.010185 -0.006826 12.43505 4.72679 2.73670 0.016144 0.010185 0.006826 12.99655 0.00000 7.65734 0.003410 0.000000 0.015380 5.69194 0.00000 1.68865 -0.003410 0.000000 -0.015380 12.06207 0.00000 8.95164 0.012126 0.000000 0.033327 6.62641 0.00000 0.39435 -0.012126 0.000000 -0.033327 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9131299444 eV energy without entropy= -690.9131299444 energy(sigma->0) = -690.91312994 d Force = 0.4289345E-03[ 0.103E-03, 0.755E-03] d Energy = 0.4938762E-03-0.649E-04 d Force = 0.2127622E+01[ 0.213E+01, 0.213E+01] d Ewald = 0.1963860E+01 0.164E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.5652705E-04 (-0.7362048E-02) number of electron 560.0000038 magnetization augmentation part 35.0581171 magnetization free energy = -0.677533257232E+03 energy without entropy= -0.677533257232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1384613E-03 (-0.1757574E-03) number of electron 560.0000038 magnetization augmentation part 35.0598298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0298 1.0298 free energy = -0.677533395694E+03 energy without entropy= -0.677533395694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.1265646E-04 (-0.3958855E-05) number of electron 560.0000038 magnetization augmentation part 35.0597639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 1.0640 1.9593 free energy = -0.677533383037E+03 energy without entropy= -0.677533383037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.9853902E-06 (-0.2349026E-05) number of electron 560.0000038 magnetization augmentation part 35.0597639 magnetization free energy = -0.677533382052E+03 energy without entropy= -0.677533382052E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7346 2 -34.7346 3 -34.5760 4 -34.5760 5 -34.4377 6 -34.4378 7 -34.4377 8 -34.4378 9 -38.0751 10 -38.5858 11 -38.3468 12 -38.3468 13 -38.4665 14 -38.4665 15 -38.4665 16 -38.4665 17 -94.6165 18 -94.6165 19 -94.6165 20 -94.6165 21 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0.000E+00 -.255E+01 0.625E-04 0.901E-07 -.105E-03 0.100E+02 -.706E-06 -.774E+02 -.102E+02 0.952E-13 0.856E+02 0.152E+00 0.000E+00 -.809E+01 0.791E-04 -.426E-07 -.400E-04 -.100E+02 0.706E-06 0.774E+02 0.102E+02 0.826E-12 -.856E+02 -.152E+00 0.000E+00 0.809E+01 -.791E-04 0.426E-07 0.400E-04 ----------------------------------------------------------------------------------------------- -.117E-09 -.352E-10 0.224E-09 0.888E-14 0.175E-12 0.213E-12 -.577E-13 -.711E-14 0.355E-14 0.217E-11 -.737E-11 -.208E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27982 0.00000 4.03234 -0.000865 -0.000000 0.020146 5.40870 0.00000 5.31307 0.000865 -0.000000 -0.020146 3.00747 0.00000 8.53277 -0.005005 -0.000000 0.007727 15.68106 0.00000 0.81265 0.005005 -0.000000 -0.007727 22.60128 4.96377 7.91377 0.007409 0.001976 0.015187 15.52848 4.96377 1.52934 -0.007409 0.001976 -0.015187 5.80786 2.91801 1.48049 -0.007409 -0.001976 -0.015187 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6.28856 -0.010862 0.021346 -0.001366 24.77676 5.92973 6.33741 -0.010862 -0.021346 -0.001366 13.35299 5.92973 3.10570 0.010862 -0.021346 0.001366 22.15601 3.15527 2.78491 0.005238 -0.006390 0.001457 15.97375 3.15527 6.65820 -0.005238 -0.006390 -0.001457 6.25313 4.72651 6.60935 -0.005238 0.006390 -0.001457 12.43539 4.72651 2.73606 0.005238 0.006390 0.001457 12.99631 0.00000 7.65675 0.002642 -0.000000 0.014948 5.69222 0.00000 1.68866 -0.002642 -0.000000 -0.014948 12.06247 0.00000 8.95159 0.010529 -0.000000 0.020584 6.62605 0.00000 0.39383 -0.010529 -0.000000 -0.020584 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9138745664 eV energy without entropy= -690.9138745664 energy(sigma->0) = -690.91387457 d Force = 0.7026654E-03[ 0.582E-03, 0.823E-03] d Energy = 0.7446220E-03-0.420E-04 d Force = 0.8257443E+00[ 0.825E+00, 0.826E+00] d Ewald = 0.1122751E+01-0.297E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000745 1 .order -0.000717 -0.000838 -0.000597 (g-gl).g = 0.279E-02 g.g = 0.330E-02 gl.gl = 0.656E-02 g(Force) = 0.321E-02 g(Stress)= 0.868E-04 ortho = 0.409E-03 gamma = 0.42480 trial = 0.24142 opt step = 0.83923 (harmonic = 0.83923) maximal distance =0.00418858 next E = -690.914586 (d E = -0.00146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1679301E-02 (-0.4506940E-01) number of electron 560.0000042 magnetization augmentation part 35.0566627 magnetization free energy = -0.677531703737E+03 energy without entropy= -0.677531703737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.8533499E-03 (-0.1072913E-02) number of electron 560.0000042 magnetization augmentation part 35.0605696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 1.0206 free energy = -0.677532557086E+03 energy without entropy= -0.677532557086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.8222829E-04 (-0.2438885E-04) number of electron 560.0000042 magnetization augmentation part 35.0602281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 1.0733 1.9447 free energy = -0.677532474858E+03 energy without entropy= -0.677532474858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.9908865E-05 (-0.1532378E-04) number of electron 560.0000042 magnetization augmentation part 35.0593411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.3863 1.0171 1.0171 free energy = -0.677532464949E+03 energy without entropy= -0.677532464949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.2068329E-05 (-0.2215047E-05) number of electron 560.0000042 magnetization augmentation part 35.0593411 magnetization free energy = -0.677532467018E+03 energy without entropy= -0.677532467018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7338 2 -34.7338 3 -34.5762 4 -34.5762 5 -34.4399 6 -34.4399 7 -34.4399 8 -34.4399 9 -38.0755 10 -38.5771 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6.19636 6.58965 0.015566 0.022334 -0.002659 3.63286 1.95321 3.05553 0.011564 0.016284 0.001705 15.05577 1.95321 6.28846 -0.011564 0.016284 -0.001705 24.77662 5.92825 6.33693 -0.011564 -0.016284 -0.001705 13.35371 5.92825 3.10400 0.011564 -0.016284 0.001705 22.15709 3.15562 2.78295 -0.022223 0.002863 -0.011929 15.97324 3.15562 6.65798 0.022223 0.002863 0.011929 6.25239 4.72584 6.60951 0.022223 -0.002863 0.011929 12.43624 4.72584 2.73448 -0.022223 -0.002863 -0.011929 12.99573 0.00000 7.65530 0.001288 0.000000 0.013697 5.69290 0.00000 1.68869 -0.001288 0.000000 -0.013697 12.06347 0.00000 8.95146 0.006507 0.000000 -0.010825 6.62516 0.00000 0.39254 -0.006507 0.000000 0.010825 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9146185992 eV energy without entropy= -690.9146185992 energy(sigma->0) = -690.91461860 d Force = 0.6825869E-03[-0.766E-04, 0.144E-02] d Energy = 0.7440328E-03-0.614E-04 d Force = 0.2038530E+01[ 0.203E+01, 0.204E+01] d Ewald = 0.2774274E+01-0.736E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.2260364E-03 (-0.4249927E-02) number of electron 560.0000043 magnetization augmentation part 35.0584259 magnetization free energy = -0.677532238913E+03 energy without entropy= -0.677532238913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.7732303E-04 (-0.9563131E-04) number of electron 560.0000043 magnetization augmentation part 35.0598098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.677532316236E+03 energy without entropy= -0.677532316236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6096481E-05 (-0.1549507E-05) number of electron 560.0000043 magnetization augmentation part 35.0598098 magnetization free energy = -0.677532310139E+03 energy without entropy= -0.677532310139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7329 2 -34.7329 3 -34.5757 4 -34.5757 5 -34.4393 6 -34.4393 7 -34.4393 8 -34.4393 9 -38.0739 10 -38.5773 11 -38.3462 12 -38.3462 13 -38.4624 14 -38.4624 15 -38.4624 16 -38.4624 17 -94.6139 18 -94.6139 19 -94.6139 20 -94.6139 21 -94.5185 22 -94.5185 23 -94.5185 24 -94.5185 25 -93.5433 26 -93.5433 27 -93.0461 28 -93.0461 29 -92.8868 30 -92.8868 31 -92.8868 32 -92.8868 33 -74.2519 34 -74.2519 35 -74.2519 36 -74.2519 37 -74.2750 38 -74.2750 39 -74.2750 40 -74.2750 41 -74.1461 42 -74.1461 43 -74.1461 44 -74.1461 45 -74.1744 46 -74.1744 47 -74.1744 48 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129 -38.2510 130 -38.2510 E-fermi : 0.1445 XC(G=0): -8.9173 alpha+bet : -8.3117 Fermi energy: 0.1444825019 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4748 2.00000 2 -27.4748 2.00000 3 -27.3318 2.00000 4 -27.3317 2.00000 5 -27.1890 2.00000 6 -27.1888 2.00000 7 -27.1827 2.00000 8 -27.1824 2.00000 9 -23.1674 2.00000 10 -23.1556 2.00000 11 -23.0994 2.00000 12 -23.0956 2.00000 13 -23.0040 2.00000 14 -22.9981 2.00000 15 -22.9342 2.00000 16 -22.9295 2.00000 17 -19.6849 2.00000 18 -19.6597 2.00000 19 -19.5458 2.00000 20 -19.5025 2.00000 21 -19.4492 2.00000 22 -19.4415 2.00000 23 -19.4078 2.00000 24 -19.3729 2.00000 25 -19.3632 2.00000 26 -19.3632 2.00000 27 -19.3438 2.00000 28 -19.3393 2.00000 29 -19.3196 2.00000 30 -19.3193 2.00000 31 -19.2311 2.00000 32 -19.2308 2.00000 33 -19.1919 2.00000 34 -19.1883 2.00000 35 -19.1678 2.00000 36 -19.1501 2.00000 37 -19.0001 2.00000 38 -18.9480 2.00000 39 -18.9402 2.00000 40 -18.9157 2.00000 41 -18.8991 2.00000 42 -18.8990 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0.021530 -0.008726 15.21561 2.74353 3.33061 0.008150 0.021530 0.008726 24.93659 5.13774 3.37899 0.008150 -0.021530 0.008726 13.19415 5.13774 6.06131 -0.008150 -0.021530 -0.008726 20.05175 5.63472 1.41371 0.008759 0.015345 0.012011 18.07899 5.63472 8.02659 -0.008759 0.015345 -0.012011 8.35801 2.24655 7.97821 -0.008759 -0.015345 -0.012011 10.33077 2.24655 1.36533 0.008759 -0.015345 0.012011 19.56320 2.30652 6.10031 -0.006996 0.027948 -0.006967 18.56754 2.30652 3.34000 0.006996 0.027948 0.006967 8.84656 5.57475 3.29161 0.006996 -0.027948 0.006967 9.84223 5.57475 6.05192 -0.006996 -0.027948 -0.006967 3.56486 2.93760 3.13956 0.026131 -0.001146 0.003301 15.12393 2.93760 6.20397 -0.026131 -0.001146 -0.003301 24.84490 4.94368 6.25236 -0.026131 0.001146 -0.003301 13.28584 4.94368 3.18795 0.026131 0.001146 0.003301 12.05344 0.00000 7.96907 0.011509 0.000000 0.047160 6.63535 0.00000 1.37447 -0.011509 0.000000 -0.047160 1.62464 0.00000 2.19458 0.020330 0.000000 0.006369 17.06415 0.00000 7.14896 -0.020330 0.000000 -0.006369 0.18799 0.00000 2.81234 -0.010280 0.000000 0.028371 18.50080 0.00000 6.53120 0.010280 0.000000 -0.028371 10.66536 0.00000 7.11522 0.025245 0.000000 0.015068 8.02343 0.00000 2.22832 -0.025245 0.000000 -0.015068 9.10464 0.00000 7.31224 0.025512 0.000000 -0.005449 9.58415 0.00000 2.03130 -0.025512 0.000000 0.005449 4.10452 2.41274 6.72312 0.024284 -0.009252 0.000306 14.58426 2.41274 2.62042 -0.024284 -0.009252 -0.000306 24.30524 5.46853 2.66880 -0.024284 0.009252 -0.000306 13.82550 5.46853 6.77150 0.024284 0.009252 0.000306 2.97900 1.93654 5.71812 -0.006964 -0.003164 0.001014 15.70979 1.93654 3.62542 0.006964 -0.003164 -0.001014 25.43077 5.94474 3.67380 0.006964 0.003164 -0.001014 12.69997 5.94474 5.76650 -0.006964 0.003164 0.001014 20.38399 5.25593 0.56321 -0.014997 0.007384 0.002154 17.74675 5.25593 8.87710 0.014997 0.007384 -0.002154 8.02578 2.62534 8.82871 0.014997 -0.007384 -0.002154 10.66301 2.62534 0.51482 -0.014997 -0.007384 0.002154 20.89114 5.96430 1.82340 -0.022893 0.004186 -0.008734 17.23960 5.96430 7.61690 0.022893 0.004186 0.008734 7.51863 1.91697 7.56852 0.022893 -0.004186 0.008734 11.17016 1.91697 1.77502 -0.022893 -0.004186 -0.008734 20.07665 2.50311 5.28867 0.005174 0.010787 -0.019063 18.05410 2.50311 4.15164 -0.005174 0.010787 0.019063 8.33312 5.37816 4.10325 -0.005174 -0.010787 0.019063 10.35567 5.37816 5.24028 0.005174 -0.010787 -0.019063 20.09406 1.68487 6.63685 0.016274 -0.022760 -0.002502 18.03668 1.68487 2.80345 -0.016274 -0.022760 0.002502 8.31571 6.19641 2.75507 -0.016274 0.022760 0.002502 10.37308 6.19641 6.58847 0.016274 0.022760 -0.002502 3.63308 1.95360 3.05514 0.012256 0.010058 0.001577 15.05570 1.95360 6.28840 -0.012256 0.010058 -0.001577 24.77668 5.92768 6.33678 -0.012256 -0.010058 -0.001577 13.35406 5.92768 3.10352 0.012256 -0.010058 0.001577 22.15744 3.15570 2.78236 -0.020538 0.003084 -0.011022 15.97330 3.15570 6.65795 0.020538 0.003084 0.011022 6.25232 4.72557 6.60956 0.020538 -0.003084 0.011022 12.43647 4.72557 2.73397 -0.020538 -0.003084 -0.011022 12.99566 0.00000 7.65490 0.000225 0.000000 0.013882 5.69313 0.00000 1.68864 -0.000225 0.000000 -0.013882 12.06388 0.00000 8.95132 0.005554 0.000000 -0.007896 6.62490 0.00000 0.39222 -0.005554 0.000000 0.007896 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9150814294 eV energy without entropy= -690.9150814294 energy(sigma->0) = -690.91508143 d Force = 0.4490030E-03[ 0.416E-03, 0.482E-03] d Energy = 0.4628302E-03-0.138E-04 d Force = 0.1802630E-01[ 0.179E-01, 0.182E-01] d Ewald = 0.3784165E+00-0.360E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000463 1 .order -0.000466 -0.000500 -0.000433 (g-gl).g = 0.611E-02 g.g = 0.545E-02 gl.gl = 0.330E-02 g(Force) = 0.537E-02 g(Stress)= 0.870E-04 ortho =-0.719E-04 gamma = 1.85288 trial = 0.09390 opt step = 0.37561 (harmonic = 0.70633) maximal distance =0.00352174 next E = -690.916498 (d E = -0.00188) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1521567E-02 (-0.3792685E-01) number of electron 560.0000045 magnetization augmentation part 35.0569636 magnetization free energy = -0.677530794669E+03 energy without entropy= -0.677530794669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.6460146E-03 (-0.8228958E-03) number of electron 560.0000045 magnetization augmentation part 35.0610776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 0.9699 free energy = -0.677531440683E+03 energy without entropy= -0.677531440683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.5780545E-04 (-0.1555135E-04) number of electron 560.0000045 magnetization augmentation part 35.0618324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 1.0633 1.7912 free energy = -0.677531382878E+03 energy without entropy= -0.677531382878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1148578E-04 (-0.1098628E-04) number of electron 560.0000045 magnetization augmentation part 35.0611761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.1767 1.0144 1.0144 free energy = -0.677531371392E+03 energy without entropy= -0.677531371392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.2840934E-05 (-0.2063217E-05) number of electron 560.0000045 magnetization augmentation part 35.0611761 magnetization free energy = -0.677531374233E+03 energy without entropy= -0.677531374233E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7311 2 -34.7311 3 -34.5760 4 -34.5760 5 -34.4376 6 -34.4376 7 -34.4376 8 -34.4376 9 -38.0667 10 -38.5822 11 -38.3452 12 -38.3452 13 -38.4605 14 -38.4605 15 -38.4605 16 -38.4605 17 -94.6107 18 -94.6107 19 -94.6107 20 -94.6107 21 -94.5201 22 -94.5201 23 -94.5201 24 -94.5201 25 -93.5424 26 -93.5424 27 -93.0498 28 -93.0498 29 -92.8869 30 -92.8869 31 -92.8869 32 -92.8869 33 -74.2526 34 -74.2526 35 -74.2526 36 -74.2526 37 -74.2746 38 -74.2746 39 -74.2746 40 -74.2746 41 -74.1400 42 -74.1400 43 -74.1400 44 -74.1400 45 -74.1689 46 -74.1689 47 -74.1689 48 -74.1689 49 -74.2366 50 -74.2366 51 -74.2366 52 -74.2366 53 -74.1778 54 -74.1778 55 -74.1778 56 -74.1778 57 -74.2764 58 -74.2764 59 -74.2764 60 -74.2764 61 -73.8866 62 -73.8866 63 -73.8866 64 -73.8866 65 -74.7082 66 -74.7082 67 -74.0006 68 -74.0006 69 -74.6036 70 -74.6036 71 -74.6036 72 -74.6036 73 -74.4840 74 -74.4840 75 -74.4840 76 -74.4840 77 -74.8821 78 -74.8821 79 -74.8821 80 -74.8821 81 -74.6247 82 -74.6247 83 -74.6247 84 -74.6247 85 -74.6370 86 -74.6370 87 -38.2117 88 -38.2117 89 -38.5899 90 -38.5899 91 -37.2988 92 -37.2988 93 -38.0440 94 -38.0440 95 -37.7387 96 -37.7388 97 -37.7387 98 -37.7388 99 -38.1076 100 -38.1075 101 -38.1076 102 -38.1075 103 -38.0199 104 -38.0200 105 -38.0199 106 -38.0200 107 -37.8800 108 -37.8798 109 -37.8800 110 -37.8798 111 -38.4272 112 -38.4272 113 -38.4272 114 -38.4272 115 -38.4719 116 -38.4720 117 -38.4719 118 -38.4720 119 -38.1307 120 -38.1307 121 -38.1307 122 -38.1307 123 -37.9116 124 -37.9116 125 -37.9116 126 -37.9116 127 -38.1565 128 -38.1565 129 -38.2536 130 -38.2536 E-fermi : 0.1459 XC(G=0): -8.9179 alpha+bet : -8.3128 Fermi energy: 0.1459388631 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4730 2.00000 2 -27.4730 2.00000 3 -27.3320 2.00000 4 -27.3319 2.00000 5 -27.1873 2.00000 6 -27.1871 2.00000 7 -27.1809 2.00000 8 -27.1807 2.00000 9 -23.1654 2.00000 10 -23.1537 2.00000 11 -23.0976 2.00000 12 -23.0938 2.00000 13 -23.0049 2.00000 14 -22.9989 2.00000 15 -22.9349 2.00000 16 -22.9301 2.00000 17 -19.6879 2.00000 18 -19.6629 2.00000 19 -19.5484 2.00000 20 -19.5053 2.00000 21 -19.4489 2.00000 22 -19.4410 2.00000 23 -19.4111 2.00000 24 -19.3767 2.00000 25 -19.3660 2.00000 26 -19.3647 2.00000 27 -19.3457 2.00000 28 -19.3394 2.00000 29 -19.3229 2.00000 30 -19.3210 2.00000 31 -19.2256 2.00000 32 -19.2249 2.00000 33 -19.1886 2.00000 34 -19.1862 2.00000 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85 -10.7578 2.00000 86 -10.7491 2.00000 87 -10.7203 2.00000 88 -10.7177 2.00000 89 -10.7106 2.00000 90 -10.7029 2.00000 91 -10.6991 2.00000 92 -10.6944 2.00000 93 -10.6763 2.00000 94 -10.6750 2.00000 95 -9.1332 2.00000 96 -8.9697 2.00000 97 -8.9395 2.00000 98 -8.8535 2.00000 99 -8.7636 2.00000 100 -8.6000 2.00000 101 -8.5660 2.00000 102 -8.4115 2.00000 103 -7.8384 2.00000 104 -7.7272 2.00000 105 -7.4910 2.00000 106 -7.4074 2.00000 107 -7.3317 2.00000 108 -7.3245 2.00000 109 -7.3024 2.00000 110 -7.2836 2.00000 111 -7.2563 2.00000 112 -7.2170 2.00000 113 -7.1650 2.00000 114 -7.1500 2.00000 115 -7.1438 2.00000 116 -7.1081 2.00000 117 -7.0797 2.00000 118 -7.0532 2.00000 119 -7.0104 2.00000 120 -6.9881 2.00000 121 -6.9721 2.00000 122 -6.9705 2.00000 123 -6.8344 2.00000 124 -6.8091 2.00000 125 -6.7640 2.00000 126 -6.5514 2.00000 127 -6.5264 2.00000 128 -6.4959 2.00000 129 -6.4913 2.00000 130 -6.4291 2.00000 131 -6.3896 2.00000 132 -6.3816 2.00000 133 -6.3600 2.00000 134 -6.3083 2.00000 135 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3.10207 0.014694 0.008916 0.000747 22.15849 3.15594 2.78057 -0.015981 0.004416 -0.009348 15.97348 3.15594 6.65784 0.015981 0.004416 0.009348 6.25213 4.72477 6.60972 0.015981 -0.004416 0.009348 12.43714 4.72477 2.73245 -0.015981 -0.004416 -0.009348 12.99544 0.00000 7.65369 -0.004161 -0.000000 0.015028 5.69382 0.00000 1.68847 0.004161 -0.000000 -0.015028 12.06512 0.00000 8.95088 0.002822 -0.000000 0.002171 6.62415 0.00000 0.39128 -0.002822 -0.000000 -0.002171 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9160009997 eV energy without entropy= -690.9160009997 energy(sigma->0) = -690.91600100 d Force = 0.9174775E-03[ 0.586E-03, 0.125E-02] d Energy = 0.9195703E-03-0.209E-05 d Force = 0.5251622E-01[ 0.513E-01, 0.537E-01] d Ewald = 0.1133814E+01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.6319970E-02 (-0.1527323E+00) number of electron 560.0000050 magnetization augmentation part 35.0552114 magnetization free energy = -0.677525051422E+03 energy without entropy= -0.677525051422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.2686214E-02 (-0.3379293E-02) number of electron 560.0000050 magnetization augmentation part 35.0636360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.677527737636E+03 energy without entropy= -0.677527737636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.2369496E-03 (-0.6124103E-04) number of electron 560.0000050 magnetization augmentation part 35.0650408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 1.0599 1.7895 free energy = -0.677527500686E+03 energy without entropy= -0.677527500686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.5369780E-04 (-0.4538527E-04) number of electron 560.0000050 magnetization augmentation part 35.0637176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.1553 1.0118 1.0118 free energy = -0.677527446988E+03 energy without entropy= -0.677527446988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.8663010E-05 (-0.8967481E-05) number of electron 560.0000050 magnetization augmentation part 35.0637176 magnetization free energy = -0.677527455651E+03 energy without entropy= -0.677527455651E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7269 2 -34.7269 3 -34.5758 4 -34.5758 5 -34.4336 6 -34.4336 7 -34.4336 8 -34.4336 9 -38.0531 10 -38.5914 11 -38.3430 12 -38.3430 13 -38.4568 14 -38.4568 15 -38.4568 16 -38.4568 17 -94.6043 18 -94.6043 19 -94.6043 20 -94.6043 21 -94.5223 22 -94.5223 23 -94.5223 24 -94.5223 25 -93.5399 26 -93.5399 27 -93.0569 28 -93.0569 29 -92.8863 30 -92.8863 31 -92.8863 32 -92.8863 33 -74.2537 34 -74.2537 35 -74.2537 36 -74.2537 37 -74.2736 38 -74.2736 39 -74.2736 40 -74.2736 41 -74.1282 42 -74.1282 43 -74.1282 44 -74.1282 45 -74.1581 46 -74.1580 47 -74.1581 48 -74.1580 49 -74.2469 50 -74.2469 51 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----------------------------------------------------------------------------------------------- -.139E-09 -.654E-10 0.513E-10 -.194E-12 0.227E-12 0.711E-13 0.178E-13 -.888E-15 0.213E-13 0.359E-11 -.154E-10 -.883E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28333 0.00000 4.02906 -0.003619 0.000000 0.023598 5.40689 0.00000 5.31035 0.003619 0.000000 -0.023598 3.00675 0.00000 8.52953 -0.005399 0.000000 0.009839 15.68347 0.00000 0.80988 0.005399 0.000000 -0.009839 22.60449 4.96228 7.91052 0.000683 -0.001255 0.011365 15.52993 4.96228 1.52410 -0.000683 -0.001255 -0.011365 5.80783 2.91732 1.47649 -0.000683 0.001255 -0.011365 12.88239 2.91732 7.86292 0.000683 0.001255 0.011365 9.34511 0.00000 4.66970 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48406 3.93980 4.64590 -0.000000 0.000000 0.000000 14.20616 3.93980 4.69351 -0.000000 0.000000 0.000000 19.28683 3.99370 2.40919 0.008502 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-0.006638 -0.006922 -0.005546 12.99502 0.00000 7.65127 -0.012607 0.000000 0.017270 5.69520 0.00000 1.68814 0.012607 0.000000 -0.017270 12.06758 0.00000 8.95001 -0.002602 0.000000 0.021610 6.62264 0.00000 0.38940 0.002602 0.000000 -0.021610 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9157775283 eV energy without entropy= -690.9157775283 energy(sigma->0) = -690.91577753 d Force =-0.1098811E-03[-0.139E-02, 0.117E-02] d Energy =-0.2234714E-03 0.114E-03 d Force = 0.9800210E-01[ 0.933E-01, 0.103E+00] d Ewald = 0.2261208E+01-0.216E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1823584E-02 (-0.5031487E-01) number of electron 560.0000047 magnetization augmentation part 35.0668471 magnetization free energy = -0.677529270573E+03 energy without entropy= -0.677529270573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.8733711E-03 (-0.1095757E-02) number of electron 560.0000047 magnetization augmentation part 35.0619669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 0.9466 free energy = -0.677530143944E+03 energy without entropy= -0.677530143944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.8054021E-04 (-0.2071667E-04) number of electron 560.0000047 magnetization augmentation part 35.0608996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 1.0728 1.7414 free energy = -0.677530063403E+03 energy without entropy= -0.677530063403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.1954801E-04 (-0.1491006E-04) number of electron 560.0000047 magnetization augmentation part 35.0615614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 2.1256 1.0095 1.0095 free energy = -0.677530043855E+03 energy without entropy= -0.677530043855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6048 total energy-change (2. order) :-0.5947950E-06 (-0.2528463E-05) number of electron 560.0000047 magnetization augmentation part 35.0615614 magnetization free energy = -0.677530044450E+03 energy without entropy= -0.677530044450E+03 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0.111E-14 -.178E-13 -.388E-11 0.169E-10 -.110E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28236 0.00000 4.02982 -0.002588 0.000000 0.022980 5.40731 0.00000 5.31117 0.002588 0.000000 -0.022980 3.00693 0.00000 8.53039 -0.005859 0.000000 0.009277 15.68274 0.00000 0.81059 0.005859 0.000000 -0.009277 22.60351 4.96270 7.91132 0.002454 0.000136 0.012092 15.52950 4.96270 1.52547 -0.002454 0.000136 -0.012092 5.80783 2.91753 1.47757 -0.002454 -0.000136 -0.012092 12.88184 2.91753 7.86342 0.002454 -0.000136 0.012092 9.34484 0.00000 4.67049 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48400 3.94012 4.64654 0.000000 0.000000 -0.000000 14.20567 3.94012 4.69445 0.000000 0.000000 -0.000000 19.28632 3.99478 2.41045 0.006740 0.016173 0.008381 18.84669 3.99478 7.02634 -0.006740 0.016173 -0.008381 9.12502 3.88545 6.97844 -0.006740 -0.016173 -0.008381 9.56465 3.88545 2.36255 0.006740 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0.000518 0.000000 0.010006 6.62351 0.00000 0.39048 -0.000518 0.000000 -0.010006 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9162480448 eV energy without entropy= -690.9162480448 energy(sigma->0) = -690.91624804 d Force = 0.3775286E-03[-0.436E-04, 0.799E-03] d Energy = 0.4705165E-03-0.930E-04 d Force =-0.5506224E-01[-0.566E-01,-0.535E-01] d Ewald =-0.1296820E+01 0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2036013E-03 (-0.1063189E-01) number of electron 560.0000047 magnetization augmentation part 35.0606258 magnetization free energy = -0.677530247457E+03 energy without entropy= -0.677530247457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1989527E-03 (-0.2446747E-03) number of electron 560.0000047 magnetization augmentation part 35.0616182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 1.0312 free energy = -0.677530446409E+03 energy without entropy= -0.677530446409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1990352E-04 (-0.6887968E-05) number of electron 560.0000047 magnetization augmentation part 35.0624461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 1.0508 1.9399 free energy = -0.677530426506E+03 energy without entropy= -0.677530426506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.2467576E-05 (-0.3274071E-05) number of electron 560.0000047 magnetization augmentation part 35.0624461 magnetization free energy = -0.677530424038E+03 energy without entropy= -0.677530424038E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7283 2 -34.7283 3 -34.5766 4 -34.5766 5 -34.4353 6 -34.4353 7 -34.4353 8 -34.4353 9 -38.0589 10 -38.5884 11 -38.3430 12 -38.3430 13 -38.4577 14 -38.4576 15 -38.4577 16 -38.4576 17 -94.6073 18 -94.6073 19 -94.6073 20 -94.6073 21 -94.5186 22 -94.5186 23 -94.5186 24 -94.5186 25 -93.5425 26 -93.5425 27 -93.0542 28 -93.0542 29 -92.8866 30 -92.8866 31 -92.8866 32 -92.8866 33 -74.2520 34 -74.2520 35 -74.2520 36 -74.2520 37 -74.2737 38 -74.2737 39 -74.2737 40 -74.2737 41 -74.1328 42 -74.1328 43 -74.1328 44 -74.1328 45 -74.1648 46 -74.1648 47 -74.1648 48 -74.1648 49 -74.2399 50 -74.2399 51 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-0.004095 8.32639 6.45358 0.55105 -0.002217 -0.015872 -0.004095 10.36317 6.45358 8.78942 0.002217 -0.015872 0.004095 20.83034 2.83711 1.59496 -0.005022 -0.004150 -0.007505 17.30262 2.83711 7.84097 0.005022 -0.004150 0.007505 7.58092 5.04291 7.79324 0.005022 0.004150 0.007505 11.10864 5.04291 1.54723 -0.005022 0.004150 -0.007505 22.44278 5.31891 4.98308 -0.004578 -0.001984 -0.002824 15.69017 5.31891 4.45285 0.004578 -0.001984 0.002824 5.96848 2.56110 4.40512 0.004578 0.001984 0.002824 12.72108 2.56110 4.93535 -0.004578 0.001984 -0.002824 3.37340 2.67096 0.09699 -0.024528 0.008210 -0.005988 15.31616 2.67096 9.24348 0.024528 0.008210 0.005988 25.03786 5.20905 9.29121 0.024528 -0.008210 0.005988 13.09510 5.20905 0.14472 -0.024528 -0.008210 -0.005988 0.66996 0.00000 1.96796 -0.004294 -0.000000 0.006991 18.01960 0.00000 7.37251 0.004294 -0.000000 -0.006991 9.79772 0.00000 6.63476 0.012698 -0.000000 -0.033496 8.89184 0.00000 2.70572 -0.012698 -0.000000 0.033496 3.47062 2.74295 6.00992 0.003719 -0.005265 0.003945 15.21894 2.74295 3.33056 -0.003719 -0.005265 -0.003945 24.94064 5.13707 3.37828 -0.003719 0.005265 -0.003945 13.19232 5.13707 6.05764 0.003719 0.005265 0.003945 20.05204 5.63524 1.41337 -0.008990 0.007541 0.001169 18.08092 5.63524 8.02256 0.008990 0.007541 -0.001169 8.35922 2.24478 7.97483 0.008990 -0.007541 -0.001169 10.33034 2.24478 1.36564 -0.008990 -0.007541 0.001169 19.56639 2.31010 6.09644 -0.001857 -0.003054 0.000459 18.56656 2.31010 3.33948 0.001857 -0.003054 -0.000459 8.84487 5.56991 3.29176 0.001857 0.003054 -0.000459 9.84469 5.56991 6.04871 -0.001857 0.003054 0.000459 3.56661 2.93957 3.13603 0.002388 0.015233 -0.001188 15.12295 2.93957 6.20445 -0.002388 0.015233 0.001188 24.84465 4.94045 6.25217 -0.002388 -0.015233 0.001188 13.28831 4.94045 3.18375 0.002388 -0.015233 -0.001188 12.05349 0.00000 7.96897 0.018060 -0.000000 0.015593 6.63607 0.00000 1.37150 -0.018060 -0.000000 -0.015593 1.62569 0.00000 2.19546 0.011341 -0.000000 -0.003633 17.06387 0.00000 7.14501 -0.011341 -0.000000 0.003633 0.18911 0.00000 2.81261 -0.002398 -0.000000 0.004876 18.50045 0.00000 6.52786 0.002398 -0.000000 -0.004876 10.66695 0.00000 7.11450 -0.034478 -0.000000 0.018008 8.02261 0.00000 2.22597 0.034478 -0.000000 -0.018008 9.10157 0.00000 7.30985 0.045059 -0.000000 0.013964 9.58799 0.00000 2.03062 -0.045059 -0.000000 -0.013964 4.10364 2.41103 6.71949 0.003720 0.002356 -0.018535 14.58592 2.41103 2.62098 -0.003720 0.002356 0.018535 24.30762 5.46899 2.66871 -0.003720 -0.002356 0.018535 13.82534 5.46899 6.76722 0.003720 -0.002356 -0.018535 2.97628 1.93560 5.71479 0.003445 0.015113 0.007796 15.71328 1.93560 3.62568 -0.003445 0.015113 -0.007796 25.43498 5.94442 3.67341 -0.003445 -0.015113 -0.007796 12.69798 5.94442 5.76252 0.003445 -0.015113 0.007796 20.38413 5.25821 0.56251 -0.014272 -0.001982 -0.012041 17.74882 5.25821 8.87341 0.014272 -0.001982 0.012041 8.02713 2.62181 8.82569 0.014272 0.001982 0.012041 10.66243 2.62181 0.51479 -0.014272 0.001982 -0.012041 20.89127 5.96379 1.82205 0.003629 0.018141 0.014780 17.24169 5.96379 7.61388 -0.003629 0.018141 -0.014780 7.51999 1.91622 7.56615 -0.003629 -0.018141 -0.014780 11.16957 1.91622 1.77432 0.003629 -0.018141 0.014780 20.07801 2.50822 5.28397 0.006202 0.014881 -0.021256 18.05495 2.50822 4.15196 -0.006202 0.014881 0.021256 8.33325 5.37179 4.10423 -0.006202 -0.014881 0.021256 10.35631 5.37179 5.23624 0.006202 -0.014881 -0.021256 20.09622 1.68304 6.62806 0.012175 -0.012647 -0.011447 18.03673 1.68304 2.80786 -0.012175 -0.012647 0.011447 8.31503 6.19698 2.76014 -0.012175 0.012647 0.011447 10.37452 6.19698 6.58034 0.012175 0.012647 -0.011447 3.63472 1.95606 3.05243 0.016371 -0.012323 0.001710 15.05484 1.95606 6.28805 -0.016371 -0.012323 -0.001710 24.77654 5.92396 6.33577 -0.016371 0.012323 -0.001710 13.35641 5.92396 3.10015 0.016371 0.012323 0.001710 22.15941 3.15632 2.77808 -0.004277 0.004685 -0.003503 15.97355 3.15632 6.65784 0.004277 0.004685 0.003503 6.25185 4.72369 6.61011 0.004277 -0.004685 0.003503 12.43771 4.72369 2.73036 -0.004277 -0.004685 -0.003503 12.99485 0.00000 7.65237 0.001599 -0.000000 0.014159 5.69471 0.00000 1.68811 -0.001599 -0.000000 -0.014159 12.06651 0.00000 8.95056 0.001054 -0.000000 0.019724 6.62305 0.00000 0.38992 -0.001054 -0.000000 -0.019724 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9169932961 eV energy without entropy= -690.9169932961 energy(sigma->0) = -690.91699330 d Force = 0.7379911E-03[ 0.560E-03, 0.916E-03] d Energy = 0.7452514E-03-0.726E-05 d Force =-0.8916068E+00[-0.893E+00,-0.890E+00] d Ewald =-0.5395907E+00-0.352E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000745 1 .order -0.000730 -0.000910 -0.000550 (g-gl).g = 0.360E-02 g.g = 0.460E-02 gl.gl = 0.545E-02 g(Force) = 0.453E-02 g(Stress)= 0.642E-04 ortho =-0.926E-05 gamma = 0.65946 trial = 0.19825 opt step = 0.50106 (harmonic = 0.50106) maximal distance =0.00320834 next E = -690.917398 (d E = -0.00115) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4598093E-03 (-0.2485301E-01) number of electron 560.0000047 magnetization augmentation part 35.0606608 magnetization free energy = -0.677529966697E+03 energy without entropy= -0.677529966697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4747613E-03 (-0.5797041E-03) number of electron 560.0000047 magnetization augmentation part 35.0620353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 1.0392 free energy = -0.677530441458E+03 energy without entropy= -0.677530441458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.4124136E-04 (-0.1607721E-04) number of electron 560.0000047 magnetization augmentation part 35.0631648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 1.0441 1.9551 free energy = -0.677530400217E+03 energy without entropy= -0.677530400217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.2722241E-05 (-0.7518514E-05) number of electron 560.0000047 magnetization augmentation part 35.0631648 magnetization free energy = -0.677530397494E+03 energy without entropy= -0.677530397494E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7279 2 -34.7279 3 -34.5768 4 -34.5768 5 -34.4352 6 -34.4352 7 -34.4352 8 -34.4352 9 -38.0593 10 -38.5882 11 -38.3414 12 -38.3414 13 -38.4554 14 -38.4554 15 -38.4554 16 -38.4554 17 -94.6073 18 -94.6073 19 -94.6073 20 -94.6073 21 -94.5149 22 -94.5149 23 -94.5149 24 -94.5149 25 -93.5440 26 -93.5440 27 -93.0555 28 -93.0555 29 -92.8872 30 -92.8872 31 -92.8872 32 -92.8872 33 -74.2496 34 -74.2496 35 -74.2496 36 -74.2496 37 -74.2736 38 -74.2736 39 -74.2736 40 -74.2736 41 -74.1306 42 -74.1306 43 -74.1306 44 -74.1306 45 -74.1670 46 -74.1670 47 -74.1670 48 -74.1670 49 -74.2370 50 -74.2370 51 -74.2370 52 -74.2370 53 -74.1751 54 -74.1751 55 -74.1751 56 -74.1751 57 -74.2735 58 -74.2735 59 -74.2735 60 -74.2735 61 -73.8830 62 -73.8830 63 -73.8830 64 -73.8830 65 -74.7116 66 -74.7116 67 -73.9895 68 -73.9895 69 -74.5978 70 -74.5978 71 -74.5978 72 -74.5978 73 -74.4857 74 -74.4857 75 -74.4857 76 -74.4857 77 -74.8789 78 -74.8789 79 -74.8789 80 -74.8789 81 -74.6219 82 -74.6219 83 -74.6219 84 -74.6219 85 -74.6402 86 -74.6402 87 -38.2037 88 -38.2037 89 -38.5843 90 -38.5843 91 -37.2818 92 -37.2818 93 -38.0343 94 -38.0343 95 -37.7260 96 -37.7262 97 -37.7260 98 -37.7262 99 -38.1059 100 -38.1059 101 -38.1059 102 -38.1059 103 -38.0200 104 -38.0201 105 -38.0200 106 -38.0201 107 -37.8899 108 -37.8897 109 -37.8899 110 -37.8897 111 -38.4101 112 -38.4101 113 -38.4101 114 -38.4101 115 -38.4627 116 -38.4627 117 -38.4627 118 -38.4627 119 -38.1263 120 -38.1262 121 -38.1263 122 -38.1262 123 -37.9008 124 -37.9008 125 -37.9008 126 -37.9008 127 -38.1655 128 -38.1655 129 -38.2652 130 -38.2652 E-fermi : 0.1505 XC(G=0): -8.9189 alpha+bet : -8.3146 Fermi energy: 0.1505323197 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4701 2.00000 2 -27.4701 2.00000 3 -27.3328 2.00000 4 -27.3327 2.00000 5 -27.1850 2.00000 6 -27.1848 2.00000 7 -27.1786 2.00000 8 -27.1783 2.00000 9 -23.1613 2.00000 10 -23.1495 2.00000 11 -23.0935 2.00000 12 -23.0898 2.00000 13 -23.0156 2.00000 14 -23.0096 2.00000 15 -22.9457 2.00000 16 -22.9410 2.00000 17 -19.6794 2.00000 18 -19.6543 2.00000 19 -19.5392 2.00000 20 -19.4954 2.00000 21 -19.4438 2.00000 22 -19.4354 2.00000 23 -19.4130 2.00000 24 -19.3804 2.00000 25 -19.3649 2.00000 26 -19.3616 2.00000 27 -19.3422 2.00000 28 -19.3407 2.00000 29 -19.3252 2.00000 30 -19.3192 2.00000 31 -19.2182 2.00000 32 -19.2174 2.00000 33 -19.1822 2.00000 34 -19.1822 2.00000 35 -19.1734 2.00000 36 -19.1529 2.00000 37 -18.9930 2.00000 38 -18.9383 2.00000 39 -18.9349 2.00000 40 -18.9088 2.00000 41 -18.8953 2.00000 42 -18.8933 2.00000 43 -18.8795 2.00000 44 -18.8517 2.00000 45 -18.8306 2.00000 46 -18.8100 2.00000 47 -18.8053 2.00000 48 -18.7991 2.00000 49 -18.7809 2.00000 50 -18.7776 2.00000 51 -18.7553 2.00000 52 -18.7364 2.00000 53 -18.7181 2.00000 54 -18.7141 2.00000 55 -18.7026 2.00000 56 -18.6958 2.00000 57 -18.6757 2.00000 58 -18.6720 2.00000 59 -18.6451 2.00000 60 -18.6271 2.00000 61 -18.5890 2.00000 62 -18.5657 2.00000 63 -13.2521 2.00000 64 -13.2501 2.00000 65 -12.7355 2.00000 66 -12.7318 2.00000 67 -12.6741 2.00000 68 -12.6692 2.00000 69 -12.5751 2.00000 70 -12.5703 2.00000 71 -11.0121 2.00000 72 -11.0114 2.00000 73 -10.9986 2.00000 74 -10.9944 2.00000 75 -10.9597 2.00000 76 -10.9594 2.00000 77 -10.8758 2.00000 78 -10.8734 2.00000 79 -10.8526 2.00000 80 -10.8465 2.00000 81 -10.8458 2.00000 82 -10.8454 2.00000 83 -10.7839 2.00000 84 -10.7688 2.00000 85 -10.7558 2.00000 86 -10.7470 2.00000 87 -10.7179 2.00000 88 -10.7154 2.00000 89 -10.7083 2.00000 90 -10.7006 2.00000 91 -10.6968 2.00000 92 -10.6921 2.00000 93 -10.6736 2.00000 94 -10.6723 2.00000 95 -9.1293 2.00000 96 -8.9654 2.00000 97 -8.9357 2.00000 98 -8.8487 2.00000 99 -8.7588 2.00000 100 -8.5944 2.00000 101 -8.5606 2.00000 102 -8.4060 2.00000 103 -7.8296 2.00000 104 -7.7191 2.00000 105 -7.4818 2.00000 106 -7.4059 2.00000 107 -7.3344 2.00000 108 -7.3160 2.00000 109 -7.3000 2.00000 110 -7.2889 2.00000 111 -7.2453 2.00000 112 -7.2101 2.00000 113 -7.1573 2.00000 114 -7.1455 2.00000 115 -7.1424 2.00000 116 -7.1037 2.00000 117 -7.0743 2.00000 118 -7.0474 2.00000 119 -7.0049 2.00000 120 -6.9853 2.00000 121 -6.9679 2.00000 122 -6.9632 2.00000 123 -6.8317 2.00000 124 -6.8064 2.00000 125 -6.7631 2.00000 126 -6.5499 2.00000 127 -6.5224 2.00000 128 -6.4932 2.00000 129 -6.4893 2.00000 130 -6.4255 2.00000 131 -6.3860 2.00000 132 -6.3789 2.00000 133 -6.3578 2.00000 134 -6.3036 2.00000 135 -6.2375 2.00000 136 -6.1175 2.00000 137 -6.1139 2.00000 138 -6.0086 2.00000 139 -5.9904 2.00000 140 -5.9832 2.00000 141 -5.9779 2.00000 142 -5.8751 2.00000 143 -5.8119 2.00000 144 -5.8074 2.00000 145 -5.7816 2.00000 146 -5.7745 2.00000 147 -5.5667 2.00000 148 -5.5309 2.00000 149 -4.9936 2.00000 150 -4.9925 2.00000 151 -4.6533 2.00000 152 -4.5901 2.00000 153 -4.5817 2.00000 154 -4.5480 2.00000 155 -4.4912 2.00000 156 -4.4724 2.00000 157 -4.4186 2.00000 158 -4.4152 2.00000 159 -4.3781 2.00000 160 -4.2639 2.00000 161 -4.2497 2.00000 162 -4.2412 2.00000 163 -4.2112 2.00000 164 -4.1661 2.00000 165 -4.1012 2.00000 166 -4.0962 2.00000 167 -4.0396 2.00000 168 -3.9824 2.00000 169 -3.5804 2.00000 170 -3.5618 2.00000 171 -3.5530 2.00000 172 -3.4985 2.00000 173 -3.3492 2.00000 174 -3.3463 2.00000 175 -3.3191 2.00000 176 -3.1856 2.00000 177 -3.1811 2.00000 178 -3.1634 2.00000 179 -3.1534 2.00000 180 -3.0235 2.00000 181 -2.9990 2.00000 182 -2.9898 2.00000 183 -2.9812 2.00000 184 -2.9660 2.00000 185 -2.9116 2.00000 186 -2.9022 2.00000 187 -2.8945 2.00000 188 -2.8812 2.00000 189 -2.8647 2.00000 190 -2.8426 2.00000 191 -2.7461 2.00000 192 -2.6976 2.00000 193 -2.6968 2.00000 194 -2.6818 2.00000 195 -2.6655 2.00000 196 -2.6337 2.00000 197 -2.6084 2.00000 198 -2.6022 2.00000 199 -2.5609 2.00000 200 -2.5539 2.00000 201 -2.4868 2.00000 202 -2.4214 2.00000 203 -2.4086 2.00000 204 -2.3386 2.00000 205 -2.3247 2.00000 206 -2.3121 2.00000 207 -2.2783 2.00000 208 -2.2344 2.00000 209 -2.1871 2.00000 210 -2.1635 2.00000 211 -2.1016 2.00000 212 -2.0185 2.00000 213 -2.0111 2.00000 214 -1.9345 2.00000 215 -1.9174 2.00000 216 -1.8800 2.00000 217 -1.8316 2.00000 218 -1.7319 2.00000 219 -1.7159 2.00000 220 -1.6973 2.00000 221 -1.6729 2.00000 222 -1.6500 2.00000 223 -1.4953 2.00000 224 -1.4871 2.00000 225 -1.4649 2.00000 226 -1.4458 2.00000 227 -1.4019 2.00000 228 -1.3582 2.00000 229 -1.3540 2.00000 230 -1.3527 2.00000 231 -1.3243 2.00000 232 -1.2659 2.00000 233 -1.2590 2.00000 234 -1.2243 2.00000 235 -1.1173 2.00000 236 -1.0892 2.00000 237 -1.0293 2.00000 238 -1.0233 2.00000 239 -0.9858 2.00000 240 -0.9432 2.00000 241 -0.8969 2.00000 242 -0.8950 2.00000 243 -0.8725 2.00000 244 -0.8652 2.00000 245 -0.8528 2.00000 246 -0.8147 2.00000 247 -0.7925 2.00000 248 -0.7567 2.00000 249 -0.7532 2.00000 250 -0.7469 2.00000 251 -0.7413 2.00000 252 -0.7405 2.00000 253 -0.7245 2.00000 254 -0.7093 2.00000 255 -0.6871 2.00000 256 -0.6509 2.00000 257 -0.6476 2.00000 258 -0.6314 2.00000 259 -0.6209 2.00000 260 -0.6077 2.00000 261 -0.6073 2.00000 262 -0.5993 2.00000 263 -0.5989 2.00000 264 -0.5830 2.00000 265 -0.5719 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3146482 Edisp (eV): -13.38713 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.63461 1218.63461 1218.63461 Ewald -5764.44341 -8530.81634 -7591.61756 0.00000 -0.00000 416.45387 Hartree 5530.89297 3660.86266 4224.75071 0.00003 -0.00003 228.54512 E(xc) -2512.63751 -2516.58682 -2515.04034 0.00025 0.00002 1.60457 Local -8119.97796 -3681.79045 -5022.02336 0.00183 0.00005 -588.94806 n-local -694.22991 -701.22350 -695.82116 0.00490 0.00014 -1.48411 augment 156.44855 168.51321 156.87691 -0.00064 0.00020 -3.24734 Kinetic 10198.91433 10397.18647 10238.31106 0.00333 -0.00049 -53.11662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.61063 -14.48828 -13.82471 -0.00000 0.00000 0.24932 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9175233042 eV energy without entropy= -690.9175233042 energy(sigma->0) = -690.91752330 d Force = 0.4736695E-03[ 0.927E-04, 0.855E-03] d Energy = 0.5300081E-03-0.563E-04 d Force =-0.1366146E+01[-0.137E+01,-0.136E+01] d Ewald =-0.8284490E+00-0.538E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1169680E-02 (-0.5360263E-02) number of electron 560.0000047 magnetization augmentation part 35.0641897 magnetization free energy = -0.677531569897E+03 energy without entropy= -0.677531569897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1026146E-03 (-0.1327003E-03) number of electron 560.0000047 magnetization augmentation part 35.0633533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.677531672512E+03 energy without entropy= -0.677531672512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.5376431E-05 (-0.3872418E-05) number of electron 560.0000047 magnetization augmentation part 35.0633533 magnetization free energy = -0.677531667135E+03 energy without entropy= -0.677531667135E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7280 2 -34.7280 3 -34.5770 4 -34.5770 5 -34.4356 6 -34.4356 7 -34.4356 8 -34.4356 9 -38.0595 10 -38.5883 11 -38.3417 12 -38.3417 13 -38.4561 14 -38.4561 15 -38.4561 16 -38.4561 17 -94.6077 18 -94.6077 19 -94.6077 20 -94.6077 21 -94.5154 22 -94.5154 23 -94.5154 24 -94.5154 25 -93.5441 26 -93.5441 27 -93.0557 28 -93.0557 29 -92.8869 30 -92.8869 31 -92.8869 32 -92.8869 33 -74.2492 34 -74.2492 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3.15685 2.77619 0.004977 0.003277 0.001611 15.97329 3.15685 6.65826 -0.004977 0.003277 -0.001611 6.25154 4.72290 6.61087 -0.004977 -0.003277 -0.001611 12.43781 4.72290 2.72880 0.004977 -0.003277 0.001611 12.99417 0.00000 7.65211 0.017198 0.000000 0.011610 5.69518 0.00000 1.68755 -0.017198 -0.000000 -0.011610 12.06733 0.00000 8.95136 0.002688 -0.000000 0.022492 6.62202 0.00000 0.38830 -0.002688 0.000000 -0.022492 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9182121173 eV energy without entropy= -690.9182121173 energy(sigma->0) = -690.91821212 d Force = 0.6612532E-03[ 0.573E-03, 0.749E-03] d Energy = 0.6888130E-03-0.276E-04 d Force =-0.2456494E+00[-0.246E+00,-0.245E+00] d Ewald =-0.4192886E+00 0.174E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000689 1 .order -0.000666 -0.000754 -0.000579 (g-gl).g = 0.235E-02 g.g = 0.279E-02 gl.gl = 0.460E-02 g(Force) = 0.274E-02 g(Stress)= 0.564E-04 ortho = 0.231E-03 gamma = 0.51179 trial = 0.25881 opt step = 1.03525 (harmonic = 1.11539) maximal distance =0.00448045 next E = -690.919148 (d E = -0.00162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1786731E-02 (-0.4783049E-01) number of electron 560.0000047 magnetization augmentation part 35.0669728 magnetization free energy = -0.677533459243E+03 energy without entropy= -0.677533459243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.8677602E-03 (-0.1148534E-02) number of electron 560.0000047 magnetization augmentation part 35.0647842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 0.9783 free energy = -0.677534327003E+03 energy without entropy= -0.677534327003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.5580911E-04 (-0.3668619E-04) number of electron 560.0000047 magnetization augmentation part 35.0643704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 1.1651 1.5089 free energy = -0.677534271194E+03 energy without entropy= -0.677534271194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.9129457E-05 (-0.1473526E-04) number of electron 560.0000047 magnetization augmentation part 35.0646714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.1869 0.9862 0.9862 free energy = -0.677534262064E+03 energy without entropy= -0.677534262064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) : 0.9360010E-06 (-0.2025725E-05) number of electron 560.0000047 magnetization augmentation part 35.0646714 magnetization free energy = -0.677534261128E+03 energy without entropy= -0.677534261128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7260 2 -34.7260 3 -34.5758 4 -34.5758 5 -34.4359 6 -34.4359 7 -34.4359 8 -34.4359 9 -38.0599 10 -38.5878 11 -38.3432 12 -38.3432 13 -38.4605 14 -38.4605 15 -38.4605 16 -38.4605 17 -94.6116 18 -94.6116 19 -94.6116 20 -94.6116 21 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1.95792 6.28869 -0.008763 0.021332 -0.002111 24.77378 5.92205 6.33590 -0.008763 -0.021332 -0.002111 13.35901 5.92205 3.09811 0.008763 -0.021332 0.002111 22.15987 3.15761 2.77491 -0.001540 0.002541 -0.001660 15.97293 3.15761 6.65909 0.001540 0.002541 0.001660 6.25114 4.72236 6.61189 0.001540 -0.002541 0.001660 12.43808 4.72236 2.72771 -0.001540 -0.002541 -0.001660 12.99404 0.00000 7.65270 0.019378 -0.000000 0.012824 5.69519 0.00000 1.68690 -0.019378 -0.000000 -0.012824 12.06821 0.00000 8.95357 0.004769 -0.000000 -0.012682 6.62102 0.00000 0.38603 -0.004769 -0.000000 0.012682 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9190536808 eV energy without entropy= -690.9190536808 energy(sigma->0) = -690.91905368 d Force = 0.8136539E-03[-0.928E-04, 0.172E-02] d Energy = 0.8415635E-03-0.279E-04 d Force =-0.7402831E+00[-0.743E+00,-0.738E+00] d Ewald =-0.1261120E+01 0.521E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) :-0.9091594E-03 (-0.2231984E-02) number of electron 560.0000047 magnetization augmentation part 35.0655624 magnetization free energy = -0.677535171224E+03 energy without entropy= -0.677535171224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.4435344E-04 (-0.5366233E-04) number of electron 560.0000047 magnetization augmentation part 35.0647303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 1.0438 free energy = -0.677535215577E+03 energy without entropy= -0.677535215577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2634159E-05 (-0.9910219E-06) number of electron 560.0000047 magnetization augmentation part 35.0647303 magnetization free energy = -0.677535212943E+03 energy without entropy= -0.677535212943E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7264 2 -34.7264 3 -34.5760 4 -34.5760 5 -34.4362 6 -34.4362 7 -34.4362 8 -34.4362 9 -38.0613 10 -38.5880 11 -38.3439 12 -38.3439 13 -38.4609 14 -38.4609 15 -38.4609 16 -38.4609 17 -94.6123 18 -94.6123 19 -94.6123 20 -94.6123 21 -94.5125 22 -94.5125 23 -94.5125 24 -94.5125 25 -93.5444 26 -93.5444 27 -93.0549 28 -93.0549 29 -92.8861 30 -92.8861 31 -92.8861 32 -92.8861 33 -74.2483 34 -74.2483 35 -74.2483 36 -74.2483 37 -74.2762 38 -74.2762 39 -74.2762 40 -74.2762 41 -74.1502 42 -74.1502 43 -74.1502 44 -74.1502 45 -74.1675 46 -74.1675 47 -74.1675 48 -74.1675 49 -74.2277 50 -74.2277 51 -74.2277 52 -74.2277 53 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alpha+bet : -8.3136 Fermi energy: 0.1493931074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4687 2.00000 2 -27.4686 2.00000 3 -27.3318 2.00000 4 -27.3318 2.00000 5 -27.1859 2.00000 6 -27.1857 2.00000 7 -27.1795 2.00000 8 -27.1792 2.00000 9 -23.1615 2.00000 10 -23.1497 2.00000 11 -23.0936 2.00000 12 -23.0898 2.00000 13 -23.0185 2.00000 14 -23.0126 2.00000 15 -22.9487 2.00000 16 -22.9440 2.00000 17 -19.6791 2.00000 18 -19.6539 2.00000 19 -19.5390 2.00000 20 -19.4942 2.00000 21 -19.4461 2.00000 22 -19.4383 2.00000 23 -19.4135 2.00000 24 -19.3799 2.00000 25 -19.3676 2.00000 26 -19.3612 2.00000 27 -19.3410 2.00000 28 -19.3384 2.00000 29 -19.3233 2.00000 30 -19.3209 2.00000 31 -19.2267 2.00000 32 -19.2265 2.00000 33 -19.1885 2.00000 34 -19.1866 2.00000 35 -19.1734 2.00000 36 -19.1542 2.00000 37 -18.9949 2.00000 38 -18.9476 2.00000 39 -18.9366 2.00000 40 -18.9157 2.00000 41 -18.8962 2.00000 42 -18.8909 2.00000 43 -18.8773 2.00000 44 -18.8548 2.00000 45 -18.8333 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0.022766 -0.024464 15.22057 2.74255 3.33079 0.008100 0.022766 0.024464 24.94239 5.13749 3.37795 0.008100 -0.022766 0.024464 13.19052 5.13749 6.05605 -0.008100 -0.022766 -0.024464 20.05053 5.63710 1.41300 0.032887 0.025115 0.019971 18.08238 5.63710 8.02100 -0.032887 0.025115 -0.019971 8.36056 2.24293 7.97385 -0.032887 -0.025115 -0.019971 10.32870 2.24293 1.36584 0.032887 -0.025115 0.019971 19.56915 2.31308 6.09350 -0.010402 0.006471 -0.002882 18.56376 2.31308 3.34050 0.010402 0.006471 0.002882 8.84193 5.56696 3.29334 0.010402 -0.006471 0.002882 9.84733 5.56696 6.04635 -0.010402 -0.006471 -0.002882 3.56786 2.94247 3.13298 0.009111 -0.016057 0.001502 15.12140 2.94247 6.20670 -0.009111 -0.016057 -0.001502 24.84323 4.93757 6.25386 -0.009111 0.016057 -0.001502 13.28968 4.93757 3.18014 0.009111 0.016057 0.001502 12.05395 0.00000 7.97184 -0.007609 -0.000000 0.048692 6.63531 0.00000 1.36784 0.007609 -0.000000 -0.048692 1.62684 0.00000 2.19613 0.009910 -0.000000 0.001238 17.06242 0.00000 7.14356 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5.96597 1.82273 -0.035453 -0.003484 -0.013960 17.24226 5.96597 7.61127 0.035453 -0.003484 0.013960 7.52044 1.91406 7.56411 0.035453 0.003484 0.013960 11.16882 1.91406 1.77557 -0.035453 0.003484 -0.013960 20.07807 2.51456 5.27982 0.005039 0.007618 -0.011757 18.05484 2.51456 4.15418 -0.005039 0.007618 0.011757 8.33301 5.36548 4.10703 -0.005039 -0.007618 0.011757 10.35625 5.36548 5.23266 0.005039 -0.007618 -0.011757 20.09795 1.68087 6.61993 0.018023 -0.008893 -0.016236 18.03496 1.68087 2.81407 -0.018023 -0.008893 0.016236 8.31314 6.19917 2.76691 -0.018023 0.008893 0.016236 10.37612 6.19917 6.57278 0.018023 0.008893 -0.016236 3.63756 1.95822 3.05083 0.007769 0.018309 0.001359 15.05170 1.95822 6.28886 -0.007769 0.018309 -0.001359 24.77352 5.92182 6.33601 -0.007769 -0.018309 -0.001359 13.35939 5.92182 3.09798 0.007769 -0.018309 0.001359 22.16000 3.15778 2.77466 -0.000937 0.001443 -0.001513 15.97291 3.15778 6.65933 0.000937 0.001443 0.001513 6.25108 4.72226 6.61218 0.000937 -0.001443 0.001513 12.43818 4.72226 2.72751 -0.000937 -0.001443 -0.001513 12.99412 0.00000 7.65295 0.015550 -0.000000 0.014626 5.69514 0.00000 1.68674 -0.015550 -0.000000 -0.014626 12.06844 0.00000 8.95408 0.005300 -0.000000 -0.011005 6.62082 0.00000 0.38560 -0.005300 -0.000000 0.011005 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9194227587 eV energy without entropy= -690.9194227587 energy(sigma->0) = -690.91942276 d Force = 0.3596578E-03[ 0.338E-03, 0.381E-03] d Energy = 0.3690780E-03-0.942E-05 d Force = 0.1346517E+00[ 0.135E+00, 0.135E+00] d Ewald =-0.1048803E+00 0.240E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000369 1 .order -0.000369 -0.000391 -0.000347 (g-gl).g = 0.653E-02 g.g = 0.590E-02 gl.gl = 0.279E-02 g(Force) = 0.581E-02 g(Stress)= 0.893E-04 ortho =-0.950E-04 gamma = 2.33614 trial = 0.06882 opt step = 0.27529 (harmonic = 0.61510) maximal distance =0.00299523 next E = -690.920801 (d E = -0.00175) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2219334E-02 (-0.1995487E-01) number of electron 560.0000048 magnetization augmentation part 35.0671306 magnetization free energy = -0.677537434911E+03 energy without entropy= -0.677537434911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.3723061E-03 (-0.4616632E-03) number of electron 560.0000048 magnetization augmentation part 35.0645789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 1.0305 free energy = -0.677537807217E+03 energy without entropy= -0.677537807217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.2261753E-04 (-0.1074892E-04) number of electron 560.0000048 magnetization augmentation part 35.0636780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 1.0567 1.9174 free energy = -0.677537784600E+03 energy without entropy= -0.677537784600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1330758E-05 (-0.5856494E-05) number of electron 560.0000048 magnetization augmentation part 35.0636780 magnetization free energy = -0.677537783269E+03 energy without entropy= -0.677537783269E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7274 2 -34.7274 3 -34.5769 4 -34.5769 5 -34.4354 6 -34.4354 7 -34.4354 8 -34.4354 9 -38.0650 10 -38.5909 11 -38.3465 12 -38.3465 13 -38.4613 14 -38.4613 15 -38.4613 16 -38.4613 17 -94.6135 18 -94.6135 19 -94.6135 20 -94.6135 21 -94.5131 22 -94.5131 23 -94.5131 24 -94.5131 25 -93.5449 26 -93.5449 27 -93.0556 28 -93.0556 29 -92.8855 30 -92.8855 31 -92.8855 32 -92.8855 33 -74.2468 34 -74.2468 35 -74.2468 36 -74.2468 37 -74.2792 38 -74.2792 39 -74.2792 40 -74.2792 41 -74.1470 42 -74.1470 43 -74.1470 44 -74.1470 45 -74.1705 46 -74.1704 47 -74.1705 48 -74.1704 49 -74.2303 50 -74.2303 51 -74.2303 52 -74.2303 53 -74.1781 54 -74.1780 55 -74.1781 56 -74.1780 57 -74.2727 58 -74.2727 59 -74.2727 60 -74.2727 61 -73.8789 62 -73.8789 63 -73.8789 64 -73.8789 65 -74.7127 66 -74.7127 67 -74.0053 68 -74.0053 69 -74.6023 70 -74.6023 71 -74.6023 72 -74.6023 73 -74.4945 74 -74.4945 75 -74.4945 76 -74.4945 77 -74.8731 78 -74.8731 79 -74.8731 80 -74.8731 81 -74.6242 82 -74.6242 83 -74.6242 84 -74.6242 85 -74.6344 86 -74.6344 87 -38.2141 88 -38.2141 89 -38.5965 90 -38.5965 91 -37.3086 92 -37.3086 93 -38.0471 94 -38.0471 95 -37.7413 96 -37.7414 97 -37.7413 98 -37.7414 99 -38.1135 100 -38.1135 101 -38.1135 102 -38.1135 103 -38.0314 104 -38.0316 105 -38.0314 106 -38.0316 107 -37.8807 108 -37.8806 109 -37.8807 110 -37.8806 111 -38.4119 112 -38.4120 113 -38.4119 114 -38.4120 115 -38.4642 116 -38.4643 117 -38.4642 118 -38.4643 119 -38.1296 120 -38.1296 121 -38.1296 122 -38.1296 123 -37.9043 124 -37.9043 125 -37.9043 126 -37.9043 127 -38.1574 128 -38.1574 129 -38.2496 130 -38.2496 E-fermi : 0.1487 XC(G=0): -8.9179 alpha+bet : -8.3129 Fermi energy: 0.1486960045 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4696 2.00000 2 -27.4696 2.00000 3 -27.3328 2.00000 4 -27.3327 2.00000 5 -27.1853 2.00000 6 -27.1851 2.00000 7 -27.1788 2.00000 8 -27.1786 2.00000 9 -23.1619 2.00000 10 -23.1501 2.00000 11 -23.0942 2.00000 12 -23.0904 2.00000 13 -23.0167 2.00000 14 -23.0108 2.00000 15 -22.9468 2.00000 16 -22.9421 2.00000 17 -19.6780 2.00000 18 -19.6528 2.00000 19 -19.5375 2.00000 20 -19.4925 2.00000 21 -19.4473 2.00000 22 -19.4396 2.00000 23 -19.4142 2.00000 24 -19.3809 2.00000 25 -19.3676 2.00000 26 -19.3620 2.00000 27 -19.3425 2.00000 28 -19.3371 2.00000 29 -19.3234 2.00000 30 -19.3195 2.00000 31 -19.2277 2.00000 32 -19.2277 2.00000 33 -19.1898 2.00000 34 -19.1878 2.00000 35 -19.1744 2.00000 36 -19.1553 2.00000 37 -18.9959 2.00000 38 -18.9456 2.00000 39 -18.9367 2.00000 40 -18.9134 2.00000 41 -18.8979 2.00000 42 -18.8939 2.00000 43 -18.8798 2.00000 44 -18.8553 2.00000 45 -18.8331 2.00000 46 -18.8174 2.00000 47 -18.8047 2.00000 48 -18.8021 2.00000 49 -18.7804 2.00000 50 -18.7767 2.00000 51 -18.7569 2.00000 52 -18.7345 2.00000 53 -18.7213 2.00000 54 -18.7158 2.00000 55 -18.7006 2.00000 56 -18.6960 2.00000 57 -18.6784 2.00000 58 -18.6716 2.00000 59 -18.6414 2.00000 60 -18.6227 2.00000 61 -18.6112 2.00000 62 -18.5845 2.00000 63 -13.2528 2.00000 64 -13.2508 2.00000 65 -12.7338 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2.00000 266 -0.5265 2.00000 267 -0.5152 2.00000 268 -0.4972 2.00000 269 -0.4701 2.00000 270 -0.4616 2.00000 271 -0.4582 2.00000 272 -0.4410 2.00000 273 -0.4308 2.00000 274 -0.3932 2.00000 275 -0.3593 2.00000 276 -0.3322 2.00000 277 -0.3277 2.00000 278 -0.2971 2.00000 279 -0.1260 2.00000 280 -0.1075 2.00000 281 5.1080 0.00000 282 6.2950 0.00000 283 6.4620 0.00000 284 6.8205 0.00000 285 6.8396 0.00000 286 7.0997 0.00000 287 7.1048 0.00000 288 7.2100 0.00000 289 7.3519 0.00000 290 7.4227 0.00000 291 7.5098 0.00000 292 7.5319 0.00000 293 7.5468 0.00000 294 7.6198 0.00000 295 7.6851 0.00000 296 7.6876 0.00000 297 7.7410 0.00000 298 7.8307 0.00000 299 7.9550 0.00000 300 8.0087 0.00000 301 8.0391 0.00000 302 8.0485 0.00000 303 8.0923 0.00000 304 8.1940 0.00000 305 8.2124 0.00000 306 8.2862 0.00000 307 8.2909 0.00000 308 8.3271 0.00000 309 8.3617 0.00000 310 8.3759 0.00000 311 8.4354 0.00000 312 8.4652 0.00000 313 8.4798 0.00000 314 8.5107 0.00000 315 8.5200 0.00000 316 8.5474 0.00000 317 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3145896 Edisp (eV): -13.38246 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.37959 1218.37959 1218.37959 Ewald -5764.60075 -8530.72221 -7589.45282 0.00000 0.00000 416.31424 Hartree 5532.10477 3660.27071 4225.10159 0.00004 -0.00004 229.41989 E(xc) -2512.64532 -2516.56616 -2515.02837 0.00025 0.00002 1.60191 Local -8121.33957 -3680.66711 -5023.86576 0.00182 0.00007 -589.93380 n-local -694.37958 -701.44806 -695.93451 0.00484 0.00019 -1.55483 augment 156.49222 168.49209 156.86889 -0.00064 0.00025 -3.23287 Kinetic 10199.72138 10396.88234 10237.77738 0.00332 -0.00049 -52.74465 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.61659 -14.48641 -13.82253 -0.00000 0.00000 0.24976 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9202411386 eV energy without entropy= -690.9202411386 energy(sigma->0) = -690.92024114 d Force = 0.7711737E-03[ 0.527E-03, 0.102E-02] d Energy = 0.8183799E-03-0.472E-04 d Force = 0.4024507E+00[ 0.401E+00, 0.404E+00] d Ewald =-0.3161831E+00 0.719E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2434112E-02 (-0.8042397E-01) number of electron 560.0000048 magnetization augmentation part 35.0691606 magnetization free energy = -0.677540218712E+03 energy without entropy= -0.677540218712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1531601E-02 (-0.1887561E-02) number of electron 560.0000048 magnetization augmentation part 35.0640141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 1.0256 free energy = -0.677541750312E+03 energy without entropy= -0.677541750312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.9536561E-04 (-0.4276112E-04) number of electron 560.0000048 magnetization augmentation part 35.0622057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 1.0530 1.9132 free energy = -0.677541654947E+03 energy without entropy= -0.677541654947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.3997593E-05 (-0.2419822E-04) number of electron 560.0000048 magnetization augmentation part 35.0626686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 2.2343 0.9833 0.9833 free energy = -0.677541650949E+03 energy without entropy= -0.677541650949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2321030E-06 (-0.3457948E-05) number of electron 560.0000048 magnetization augmentation part 35.0626686 magnetization free energy = -0.677541651181E+03 energy without entropy= -0.677541651181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7297 2 -34.7297 3 -34.5796 4 -34.5796 5 -34.4344 6 -34.4344 7 -34.4344 8 -34.4344 9 -38.0717 10 -38.5970 11 -38.3515 12 -38.3515 13 -38.4618 14 -38.4618 15 -38.4618 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0.025253 0.006484 -0.022437 3.64059 1.96084 3.05013 -0.000653 -0.008276 -0.005542 15.04900 1.96084 6.29032 0.000653 -0.008276 0.005542 24.77120 5.91978 6.33708 0.000653 0.008276 0.005542 13.36279 5.91978 3.09689 -0.000653 0.008276 -0.005542 22.16123 3.15934 2.77242 0.001901 -0.007854 -0.001738 15.97276 3.15934 6.66155 -0.001901 -0.007854 0.001738 6.25056 4.72129 6.61479 -0.001901 0.007854 0.001738 12.43903 4.72129 2.72566 0.001901 0.007854 -0.001738 12.99484 0.00000 7.65517 -0.025156 -0.000000 0.032367 5.69475 0.00000 1.68528 0.025156 -0.000000 -0.032367 12.07056 0.00000 8.95870 0.008838 -0.000000 0.003409 6.61902 0.00000 0.38175 -0.008838 -0.000000 -0.003409 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9205890947 eV energy without entropy= -690.9205890947 energy(sigma->0) = -690.92058909 d Force = 0.3047217E-03[-0.444E-03, 0.105E-02] d Energy = 0.3479561E-03-0.432E-04 d Force = 0.7980960E+00[ 0.793E+00, 0.803E+00] d Ewald =-0.6393027E+00 0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1234903E-02 (-0.8735254E-02) number of electron 560.0000048 magnetization augmentation part 35.0612768 magnetization free energy = -0.677540416046E+03 energy without entropy= -0.677540416046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.1575704E-03 (-0.2007369E-03) number of electron 560.0000048 magnetization augmentation part 35.0631356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 0.9925 free energy = -0.677540573617E+03 energy without entropy= -0.677540573617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.1269881E-04 (-0.4819568E-05) number of electron 560.0000048 magnetization augmentation part 35.0638191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 1.0826 1.8159 free energy = -0.677540560918E+03 energy without entropy= -0.677540560918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.1539949E-05 (-0.2591097E-05) number of electron 560.0000048 magnetization augmentation part 35.0638191 magnetization free energy = -0.677540559378E+03 energy without entropy= -0.677540559378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7293 2 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-0.012329 -0.015963 0.022721 20.38647 5.10762 6.22874 0.008913 0.008744 -0.056127 17.74728 5.10762 3.20524 -0.008913 0.008744 0.056127 8.02516 2.77288 3.15839 -0.008913 -0.008744 0.056127 10.66435 2.77288 6.18189 0.008913 -0.008744 -0.056127 20.52074 6.51679 4.23713 -0.017143 -0.010967 0.008628 17.61300 6.51679 5.19684 0.017143 -0.010967 -0.008628 7.89089 1.36371 5.15000 0.017143 0.010967 -0.008628 10.79863 1.36371 4.19029 -0.017143 0.010967 0.008628 20.08542 1.42756 8.83889 -0.014411 -0.023632 0.013825 18.04833 1.42756 0.59509 0.014411 -0.023632 -0.013825 8.32621 6.45293 0.54824 0.014411 0.023632 -0.013825 10.36330 6.45293 8.79204 -0.014411 0.023632 0.013825 20.83005 2.83966 1.59455 0.004226 -0.011924 0.000750 17.30370 2.83966 7.83943 -0.004226 -0.011924 -0.000750 7.58158 5.04083 7.79258 -0.004226 0.011924 -0.000750 11.10793 5.04083 1.54770 0.004226 0.011924 0.000750 22.44261 5.32033 4.98107 0.014794 -0.010833 0.015276 15.69114 5.32033 4.45290 -0.014794 -0.010833 -0.015276 5.96902 2.56016 4.40605 -0.014794 0.010833 -0.015276 12.72049 2.56016 4.93423 0.014794 0.010833 0.015276 3.37249 2.67319 0.09754 0.003036 -0.004511 0.014424 15.31702 2.67319 9.24274 -0.003036 -0.004511 -0.014424 25.03914 5.20731 9.28959 -0.003036 0.004511 -0.014424 13.09461 5.20731 0.14439 0.003036 0.004511 0.014424 0.67200 0.00000 1.97059 -0.035783 0.000000 -0.026056 18.01752 0.00000 7.36969 0.035783 0.000000 0.026056 9.79823 0.00000 6.63353 0.015095 0.000000 0.006234 8.89129 0.00000 2.70675 -0.015095 0.000000 -0.006234 3.46765 2.74293 6.00859 -0.006847 0.022729 -0.030440 15.22187 2.74293 3.33169 0.006847 0.022729 0.030440 24.94398 5.13757 3.37854 0.006847 -0.022729 0.030440 13.18976 5.13757 6.05544 -0.006847 -0.022729 -0.030440 20.05062 5.63916 1.41315 0.015857 0.016181 0.008086 18.08313 5.63916 8.02082 -0.015857 0.016181 -0.008086 8.36101 2.24133 7.97398 -0.015857 -0.016181 -0.008086 10.32850 2.24133 1.36631 0.015857 -0.016181 0.008086 19.57171 2.31488 6.09195 -0.030348 0.015028 0.009980 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-0.016672 24.30874 5.47096 2.67322 -0.023279 0.007704 -0.016672 13.82501 5.47096 6.76075 0.023279 0.007704 0.016672 2.97218 1.93696 5.71371 -0.008875 -0.000489 0.002177 15.71733 1.93696 3.62658 0.008875 -0.000489 -0.002177 25.43945 5.94354 3.67342 0.008875 0.000489 -0.002177 12.69430 5.94354 5.76055 -0.008875 0.000489 0.002177 20.38009 5.26312 0.56058 0.007003 0.006171 0.011288 17.75366 5.26312 8.87340 -0.007003 0.006171 -0.011288 8.03155 2.61738 8.82655 -0.007003 -0.006171 -0.011288 10.65797 2.61738 0.51373 0.007003 -0.006171 0.011288 20.89011 5.96799 1.82352 -0.022769 -0.003544 -0.019855 17.24364 5.96799 7.61045 0.022769 -0.003544 0.019855 7.52152 1.91250 7.56361 0.022769 0.003544 0.019855 11.16799 1.91250 1.77668 -0.022769 0.003544 -0.019855 20.07840 2.51904 5.27777 0.014299 0.004640 -0.017844 18.05534 2.51904 4.15620 -0.014299 0.004640 0.017844 8.33323 5.36145 4.10935 -0.014299 -0.004640 0.017844 10.35629 5.36145 5.23093 0.014299 -0.004640 -0.017844 20.09989 1.67944 6.61488 0.024236 -0.007316 -0.020899 18.03386 1.67944 2.81910 -0.024236 -0.007316 0.020899 8.31175 6.20106 2.77225 -0.024236 0.007316 0.020899 10.37777 6.20106 6.56803 0.024236 0.007316 -0.020899 3.63992 1.96026 3.05028 0.001320 -0.002376 -0.004203 15.04959 1.96026 6.29000 -0.001320 -0.002376 0.004203 24.77171 5.92023 6.33685 -0.001320 0.002376 0.004203 13.36204 5.92023 3.09713 0.001320 0.002376 -0.004203 22.16096 3.15899 2.77291 0.001507 -0.005756 -0.001879 15.97279 3.15899 6.66106 -0.001507 -0.005756 0.001879 6.25067 4.72150 6.61422 -0.001507 0.005756 0.001879 12.43884 4.72150 2.72607 0.001507 0.005756 -0.001879 12.99468 0.00000 7.65468 -0.015673 0.000000 0.028511 5.69484 0.00000 1.68560 0.015673 0.000000 -0.028511 12.07010 0.00000 8.95769 0.008239 0.000000 0.000615 6.61942 0.00000 0.38260 -0.008239 0.000000 -0.000615 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9206607860 eV energy without entropy= -690.9206607860 energy(sigma->0) = -690.92066079 d Force = 0.4374990E-04[-0.591E-04, 0.147E-03] d Energy = 0.7169124E-04-0.279E-04 d Force =-0.2621695E+00[-0.263E+00,-0.262E+00] d Ewald = 0.2119654E+00-0.474E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.9538567E-03 (-0.4370243E-02) number of electron 560.0000048 magnetization augmentation part 35.0635578 magnetization free energy = -0.677541514775E+03 energy without entropy= -0.677541514775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.8918664E-04 (-0.1048309E-03) number of electron 560.0000048 magnetization augmentation part 35.0628527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 0.9978 free energy = -0.677541603961E+03 energy without entropy= -0.677541603961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) : 0.7960625E-05 (-0.2703663E-05) number of electron 560.0000048 magnetization augmentation part 35.0628527 magnetization free energy = -0.677541596001E+03 energy without entropy= -0.677541596001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7297 2 -34.7297 3 -34.5794 4 -34.5794 5 -34.4350 6 -34.4350 7 -34.4350 8 -34.4350 9 -38.0701 10 -38.5938 11 -38.3494 12 -38.3494 13 -38.4620 14 -38.4620 15 -38.4620 16 -38.4620 17 -94.6156 18 -94.6156 19 -94.6156 20 -94.6156 21 -94.5142 22 -94.5141 23 -94.5142 24 -94.5141 25 -93.5467 26 -93.5467 27 -93.0585 28 -93.0585 29 -92.8853 30 -92.8853 31 -92.8853 32 -92.8853 33 -74.2434 34 -74.2434 35 -74.2434 36 -74.2434 37 -74.2830 38 -74.2830 39 -74.2830 40 -74.2830 41 -74.1446 42 -74.1446 43 -74.1446 44 -74.1446 45 -74.1739 46 -74.1739 47 -74.1739 48 -74.1739 49 -74.2319 50 -74.2319 51 -74.2319 52 -74.2319 53 -74.1792 54 -74.1792 55 -74.1792 56 -74.1792 57 -74.2750 58 -74.2750 59 -74.2750 60 -74.2750 61 -73.8809 62 -73.8809 63 -73.8809 64 -73.8809 65 -74.7119 66 -74.7119 67 -74.0122 68 -74.0122 69 -74.6031 70 -74.6031 71 -74.6031 72 -74.6031 73 -74.5000 74 -74.5000 75 -74.5000 76 -74.5000 77 -74.8684 78 -74.8684 79 -74.8684 80 -74.8684 81 -74.6262 82 -74.6262 83 -74.6262 84 -74.6262 85 -74.6310 86 -74.6310 87 -38.2115 88 -38.2115 89 -38.5903 90 -38.5903 91 -37.3124 92 -37.3124 93 -38.0581 94 -38.0581 95 -37.7357 96 -37.7359 97 -37.7357 98 -37.7359 99 -38.1146 100 -38.1146 101 -38.1146 102 -38.1146 103 -38.0343 104 -38.0344 105 -38.0343 106 -38.0344 107 -37.8918 108 -37.8917 109 -37.8918 110 -37.8917 111 -38.4068 112 -38.4069 113 -38.4068 114 -38.4069 115 -38.4593 116 -38.4593 117 -38.4593 118 -38.4593 119 -38.1353 120 -38.1352 121 -38.1353 122 -38.1352 123 -37.9032 124 -37.9032 125 -37.9032 126 -37.9032 127 -38.1517 128 -38.1517 129 -38.2534 130 -38.2534 E-fermi : 0.1475 XC(G=0): -8.9173 alpha+bet : -8.3116 Fermi energy: 0.1474707900 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4719 2.00000 2 -27.4719 2.00000 3 -27.3351 2.00000 4 -27.3350 2.00000 5 -27.1848 2.00000 6 -27.1846 2.00000 7 -27.1783 2.00000 8 -27.1780 2.00000 9 -23.1648 2.00000 10 -23.1530 2.00000 11 -23.0972 2.00000 12 -23.0934 2.00000 13 -23.0120 2.00000 14 -23.0061 2.00000 15 -22.9420 2.00000 16 -22.9373 2.00000 17 -19.6729 2.00000 18 -19.6479 2.00000 19 -19.5315 2.00000 20 -19.4864 2.00000 21 -19.4483 2.00000 22 -19.4403 2.00000 23 -19.4163 2.00000 24 -19.3850 2.00000 25 -19.3648 2.00000 26 -19.3623 2.00000 27 -19.3439 2.00000 28 -19.3350 2.00000 29 -19.3206 2.00000 30 -19.3183 2.00000 31 -19.2266 2.00000 32 -19.2265 2.00000 33 -19.1896 2.00000 34 -19.1886 2.00000 35 -19.1787 2.00000 36 -19.1588 2.00000 37 -18.9980 2.00000 38 -18.9446 2.00000 39 -18.9382 2.00000 40 -18.9130 2.00000 41 -18.9004 2.00000 42 -18.8984 2.00000 43 -18.8843 2.00000 44 -18.8574 2.00000 45 -18.8333 2.00000 46 -18.8168 2.00000 47 -18.8076 2.00000 48 -18.8040 2.00000 49 -18.7802 2.00000 50 -18.7766 2.00000 51 -18.7554 2.00000 52 -18.7387 2.00000 53 -18.7171 2.00000 54 -18.7112 2.00000 55 -18.6999 2.00000 56 -18.6946 2.00000 57 -18.6743 2.00000 58 -18.6685 2.00000 59 -18.6408 2.00000 60 -18.6232 2.00000 61 -18.6204 2.00000 62 -18.5931 2.00000 63 -13.2543 2.00000 64 -13.2523 2.00000 65 -12.7336 2.00000 66 -12.7298 2.00000 67 -12.6755 2.00000 68 -12.6704 2.00000 69 -12.5727 2.00000 70 -12.5678 2.00000 71 -11.0143 2.00000 72 -11.0136 2.00000 73 -11.0007 2.00000 74 -10.9965 2.00000 75 -10.9613 2.00000 76 -10.9610 2.00000 77 -10.8785 2.00000 78 -10.8761 2.00000 79 -10.8544 2.00000 80 -10.8481 2.00000 81 -10.8477 2.00000 82 -10.8470 2.00000 83 -10.7842 2.00000 84 -10.7694 2.00000 85 -10.7554 2.00000 86 -10.7468 2.00000 87 -10.7180 2.00000 88 -10.7154 2.00000 89 -10.7078 2.00000 90 -10.7003 2.00000 91 -10.6964 2.00000 92 -10.6917 2.00000 93 -10.6732 2.00000 94 -10.6719 2.00000 95 -9.1352 2.00000 96 -8.9711 2.00000 97 -8.9419 2.00000 98 -8.8496 2.00000 99 -8.7645 2.00000 100 -8.5957 2.00000 101 -8.5609 2.00000 102 -8.4077 2.00000 103 -7.8339 2.00000 104 -7.7247 2.00000 105 -7.4874 2.00000 106 -7.4183 2.00000 107 -7.3358 2.00000 108 -7.3242 2.00000 109 -7.3148 2.00000 110 -7.2842 2.00000 111 -7.2489 2.00000 112 -7.2188 2.00000 113 -7.1676 2.00000 114 -7.1530 2.00000 115 -7.1444 2.00000 116 -7.1088 2.00000 117 -7.0854 2.00000 118 -7.0515 2.00000 119 -7.0033 2.00000 120 -6.9828 2.00000 121 -6.9746 2.00000 122 -6.9662 2.00000 123 -6.8378 2.00000 124 -6.8136 2.00000 125 -6.7599 2.00000 126 -6.5559 2.00000 127 -6.5281 2.00000 128 -6.5071 2.00000 129 -6.4943 2.00000 130 -6.4288 2.00000 131 -6.3896 2.00000 132 -6.3814 2.00000 133 -6.3642 2.00000 134 -6.3079 2.00000 135 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3.15917 2.77290 0.005722 -0.007085 0.000653 15.97295 3.15917 6.66145 -0.005722 -0.007085 -0.000653 6.25074 4.72147 6.61449 -0.005722 0.007085 -0.000653 12.43907 4.72147 2.72595 0.005722 0.007085 0.000653 12.99484 0.00000 7.65520 -0.012445 0.000000 0.027220 5.69497 0.00000 1.68524 0.012445 0.000000 -0.027220 12.07064 0.00000 8.95823 0.008223 0.000000 0.010407 6.61917 0.00000 0.38221 -0.008223 0.000000 -0.010407 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9212462563 eV energy without entropy= -690.9212462563 energy(sigma->0) = -690.92124626 d Force = 0.5773863E-03[ 0.471E-03, 0.684E-03] d Energy = 0.5854703E-03-0.808E-05 d Force = 0.9739278E-01[ 0.966E-01, 0.982E-01] d Ewald =-0.8053002E-01 0.178E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000585 1 .order -0.000588 -0.000695 -0.000480 (g-gl).g = 0.276E-02 g.g = 0.406E-02 gl.gl = 0.590E-02 g(Force) = 0.393E-02 g(Stress)= 0.129E-03 ortho = 0.312E-03 gamma = 0.46772 trial = 0.16546 opt step = 0.53370 (harmonic = 0.53370) maximal distance =0.00325404 next E = -690.921782 (d E = -0.00112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1193314E-02 (-0.2150862E-01) number of electron 560.0000049 magnetization augmentation part 35.0622969 magnetization free energy = -0.677542797276E+03 energy without entropy= -0.677542797276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.4254185E-03 (-0.5047804E-03) number of electron 560.0000049 magnetization augmentation part 35.0608455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 1.0208 free energy = -0.677543222694E+03 energy without entropy= -0.677543222694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.3576960E-04 (-0.1369552E-04) number of electron 560.0000049 magnetization augmentation part 35.0604432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 1.0629 1.9829 free energy = -0.677543186925E+03 energy without entropy= -0.677543186925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.3329071E-05 (-0.6749321E-05) number of electron 560.0000049 magnetization augmentation part 35.0604432 magnetization free energy = -0.677543183596E+03 energy without entropy= -0.677543183596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7297 2 -34.7297 3 -34.5807 4 -34.5807 5 -34.4358 6 -34.4358 7 -34.4358 8 -34.4358 9 -38.0687 10 -38.5898 11 -38.3464 12 -38.3463 13 -38.4635 14 -38.4635 15 -38.4635 16 -38.4635 17 -94.6125 18 -94.6125 19 -94.6125 20 -94.6125 21 -94.5168 22 -94.5168 23 -94.5168 24 -94.5168 25 -93.5482 26 -93.5482 27 -93.0610 28 -93.0610 29 -92.8862 30 -92.8862 31 -92.8862 32 -92.8862 33 -74.2442 34 -74.2442 35 -74.2442 36 -74.2442 37 -74.2830 38 -74.2830 39 -74.2830 40 -74.2830 41 -74.1456 42 -74.1456 43 -74.1456 44 -74.1456 45 -74.1708 46 -74.1708 47 -74.1708 48 -74.1708 49 -74.2318 50 -74.2318 51 -74.2318 52 -74.2318 53 -74.1792 54 -74.1792 55 -74.1792 56 -74.1792 57 -74.2728 58 -74.2728 59 -74.2728 60 -74.2728 61 -73.8847 62 -73.8847 63 -73.8847 64 -73.8847 65 -74.7090 66 -74.7090 67 -74.0133 68 -74.0133 69 -74.6008 70 -74.6008 71 -74.6008 72 -74.6008 73 -74.5034 74 -74.5034 75 -74.5034 76 -74.5034 77 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0.00000 312 8.4584 0.00000 313 8.4736 0.00000 314 8.5066 0.00000 315 8.5187 0.00000 316 8.5439 0.00000 317 8.5441 0.00000 318 8.5682 0.00000 319 8.5794 0.00000 320 8.5863 0.00000 321 8.6549 0.00000 322 8.6918 0.00000 323 8.8134 0.00000 324 8.8242 0.00000 325 8.8360 0.00000 326 8.8717 0.00000 327 8.9142 0.00000 328 8.9247 0.00000 329 8.9865 0.00000 330 8.9936 0.00000 331 9.0430 0.00000 332 9.0442 0.00000 333 9.0944 0.00000 334 9.0953 0.00000 335 9.1999 0.00000 336 9.2089 0.00000 337 9.2345 0.00000 338 9.2478 0.00000 339 9.3473 0.00000 340 9.3513 0.00000 341 9.3794 0.00000 342 9.4101 0.00000 343 9.4448 0.00000 344 9.4492 0.00000 345 9.4603 0.00000 346 9.4878 0.00000 347 9.5227 0.00000 348 9.5296 0.00000 349 9.5371 0.00000 350 9.5873 0.00000 351 9.5930 0.00000 352 9.6547 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4720 2.00000 2 -27.4719 2.00000 3 -27.3364 2.00000 4 -27.3364 2.00000 5 -27.1856 2.00000 6 -27.1855 2.00000 7 -27.1791 2.00000 8 -27.1789 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.62161 -14.48463 -13.82266 -0.00000 0.00000 0.25115 ------------------------------------------------------------------------------------- Total -0.25519 -0.13504 -0.45571 0.00000 0.00000 0.03170 in kB -0.28844 -0.15263 -0.51507 0.00000 0.00000 0.03583 external pressure = -0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.53 direct lattice vectors reciprocal lattice vectors 19.444876472 0.000000000 0.094381392 0.051407071 -0.063443840 0.004194280 9.722438236 7.880985810 0.047190696 0.000000000 0.126887679 0.000000000 -0.754411518 0.000000000 9.246421739 -0.000524730 0.000000000 0.108107132 length of vectors 19.445105525 12.515509161 9.277146744 0.081764293 0.126887679 0.108108406 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9218275355 eV energy without entropy= -690.9218275355 energy(sigma->0) = -690.92182754 d Force = 0.5304919E-03[ 0.123E-04, 0.105E-02] d Energy = 0.5812792E-03-0.508E-04 d Force = 0.2113278E+00[ 0.208E+00, 0.215E+00] d Ewald =-0.1845986E+00 0.396E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.2845663E-04 (-0.6024618E-02) number of electron 560.0000049 magnetization augmentation part 35.0600395 magnetization free energy = -0.677543158468E+03 energy without entropy= -0.677543158468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1013868E-03 (-0.1382871E-03) number of electron 560.0000049 magnetization augmentation part 35.0614401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 free energy = -0.677543259855E+03 energy without entropy= -0.677543259855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.7021707E-05 (-0.4467872E-05) number of electron 560.0000049 magnetization augmentation part 35.0614401 magnetization free energy = -0.677543252833E+03 energy without entropy= -0.677543252833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7294 2 -34.7294 3 -34.5804 4 -34.5804 5 -34.4354 6 -34.4354 7 -34.4354 8 -34.4354 9 -38.0685 10 -38.5885 11 -38.3449 12 -38.3449 13 -38.4631 14 -38.4631 15 -38.4631 16 -38.4631 17 -94.6125 18 -94.6125 19 -94.6125 20 -94.6125 21 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0.207E+02 0.696E+01 0.000E+00 -.262E+01 0.148E-03 -.210E-06 0.407E-03 0.939E+01 -.174E-06 -.773E+02 -.948E+01 0.680E-12 0.855E+02 0.880E-01 0.265E-22 -.809E+01 0.223E-03 -.164E-06 0.231E-03 -.939E+01 0.174E-06 0.773E+02 0.948E+01 0.219E-12 -.855E+02 -.880E-01 -.265E-22 0.809E+01 -.223E-03 0.164E-06 -.231E-03 ----------------------------------------------------------------------------------------------- -.180E-09 -.181E-09 0.208E-09 -.959E-12 0.140E-12 -.298E-12 -.443E-14 0.133E-13 -.160E-13 0.459E-10 0.323E-10 -.170E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28481 0.00000 4.03674 0.001437 0.000000 0.010166 5.40558 0.00000 5.30392 -0.001437 0.000000 -0.010166 3.00418 0.00000 8.53422 -0.003340 0.000000 0.001700 15.68621 0.00000 0.80644 0.003340 -0.000000 -0.001700 22.60579 4.96263 7.91723 -0.005117 -0.003052 0.001629 15.52925 4.96263 1.51809 0.005117 -0.003052 -0.001629 5.80693 2.91842 1.47076 0.005117 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15.04857 1.96168 6.29113 0.000305 0.005020 0.002613 24.77090 5.91937 6.33846 0.000305 -0.005020 0.002613 13.36415 5.91937 3.09686 -0.000305 -0.005020 -0.002613 22.16207 3.15962 2.77290 0.011121 -0.007613 0.003871 15.97298 3.15962 6.66242 -0.011121 -0.007613 -0.003871 6.25065 4.72144 6.61509 -0.011121 0.007613 -0.003871 12.43974 4.72144 2.72557 0.011121 0.007613 0.003871 12.99504 0.00000 7.65694 0.005795 0.000000 0.019244 5.69535 0.00000 1.68371 -0.005795 0.000000 -0.019244 12.07229 0.00000 8.96012 0.005931 -0.000000 0.022239 6.61810 0.00000 0.38053 -0.005931 0.000000 -0.022239 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9224984151 eV energy without entropy= -690.9224984151 energy(sigma->0) = -690.92249842 d Force = 0.6383315E-03[ 0.559E-03, 0.717E-03] d Energy = 0.6708796E-03-0.325E-04 d Force =-0.4314198E+00[-0.432E+00,-0.431E+00] d Ewald =-0.8368528E-01-0.348E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000671 1 .order -0.000657 -0.000741 -0.000574 (g-gl).g = 0.307E-02 g.g = 0.308E-02 gl.gl = 0.406E-02 g(Force) = 0.297E-02 g(Stress)= 0.109E-03 ortho = 0.194E-04 gamma = 0.75595 trial = 0.23911 opt step = 0.95642 (harmonic = 1.06247) maximal distance =0.00597384 next E = -690.923473 (d E = -0.00165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1734471E-02 (-0.5383192E-01) number of electron 560.0000050 magnetization augmentation part 35.0605922 magnetization free energy = -0.677541525384E+03 energy without entropy= -0.677541525384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.8690537E-03 (-0.1198633E-02) number of electron 560.0000050 magnetization augmentation part 35.0644884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 1.0194 free energy = -0.677542394437E+03 energy without entropy= -0.677542394437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.6583858E-04 (-0.4118888E-04) number of electron 560.0000050 magnetization augmentation part 35.0657635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 1.1498 1.5657 free energy = -0.677542328599E+03 energy without entropy= -0.677542328599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.6553979E-05 (-0.1538510E-04) number of electron 560.0000050 magnetization augmentation part 35.0653359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.2004 0.9597 0.9597 free energy = -0.677542322045E+03 energy without entropy= -0.677542322045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2421279E-05 (-0.1725730E-05) number of electron 560.0000050 magnetization augmentation part 35.0653359 magnetization free energy = -0.677542324466E+03 energy without entropy= -0.677542324466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7317 2 -34.7317 3 -34.5804 4 -34.5804 5 -34.4352 6 -34.4352 7 -34.4352 8 -34.4352 9 -38.0713 10 -38.5844 11 -38.3408 12 -38.3408 13 -38.4614 14 -38.4614 15 -38.4614 16 -38.4614 17 -94.6108 18 -94.6108 19 -94.6108 20 -94.6108 21 -94.5132 22 -94.5131 23 -94.5132 24 -94.5131 25 -93.5455 26 -93.5455 27 -93.0649 28 -93.0649 29 -92.8883 30 -92.8883 31 -92.8883 32 -92.8883 33 -74.2471 34 -74.2471 35 -74.2471 36 -74.2471 37 -74.2747 38 -74.2747 39 -74.2747 40 -74.2747 41 -74.1389 42 -74.1389 43 -74.1389 44 -74.1389 45 -74.1735 46 -74.1735 47 -74.1735 48 -74.1735 49 -74.2276 50 -74.2276 51 -74.2276 52 -74.2276 53 -74.1741 54 -74.1741 55 -74.1741 56 -74.1741 57 -74.2784 58 -74.2784 59 -74.2784 60 -74.2784 61 -73.8779 62 -73.8779 63 -73.8779 64 -73.8779 65 -74.7068 66 -74.7068 67 -74.0105 68 -74.0105 69 -74.6026 70 -74.6026 71 -74.6026 72 -74.6026 73 -74.5035 74 -74.5035 75 -74.5035 76 -74.5035 77 -74.8631 78 -74.8631 79 -74.8631 80 -74.8631 81 -74.6256 82 -74.6256 83 -74.6256 84 -74.6256 85 -74.6317 86 -74.6317 87 -38.2049 88 -38.2049 89 -38.5886 90 -38.5886 91 -37.3166 92 -37.3166 93 -38.0452 94 -38.0452 95 -37.7268 96 -37.7270 97 -37.7268 98 -37.7270 99 -38.1133 100 -38.1132 101 -38.1133 102 -38.1132 103 -38.0497 104 -38.0498 105 -38.0497 106 -38.0498 107 -37.8914 108 -37.8913 109 -37.8914 110 -37.8913 111 -38.3929 112 -38.3929 113 -38.3929 114 -38.3929 115 -38.4550 116 -38.4550 117 -38.4550 118 -38.4550 119 -38.1326 120 -38.1326 121 -38.1326 122 -38.1326 123 -37.9033 124 -37.9033 125 -37.9033 126 -37.9033 127 -38.1686 128 -38.1686 129 -38.2445 130 -38.2445 E-fermi : 0.1492 XC(G=0): -8.9179 alpha+bet : -8.3128 Fermi energy: 0.1492202510 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4739 2.00000 2 -27.4739 2.00000 3 -27.3360 2.00000 4 -27.3359 2.00000 5 -27.1850 2.00000 6 -27.1848 2.00000 7 -27.1784 2.00000 8 -27.1781 2.00000 9 -23.1730 2.00000 10 -23.1612 2.00000 11 -23.1055 2.00000 12 -23.1017 2.00000 13 -23.0069 2.00000 14 -23.0010 2.00000 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-0.011530 11.10796 5.04144 1.54896 -0.008460 -0.010703 0.011530 22.44387 5.32024 4.98349 0.011328 0.009119 -0.001503 15.69028 5.32024 4.45223 -0.011328 0.009119 0.001503 5.96829 2.56103 4.40447 -0.011328 -0.009119 0.001503 12.72188 2.56103 4.93574 0.011328 -0.009119 -0.001503 3.37245 2.67407 0.09946 -0.026548 -0.001436 -0.009551 15.31771 2.67407 9.24074 0.026548 -0.001436 0.009551 25.03971 5.20721 9.28850 0.026548 0.001436 0.009551 13.09445 5.20721 0.14722 -0.026548 0.001436 -0.009551 0.67225 0.00000 1.97078 -0.002447 0.000000 -0.008560 18.01791 0.00000 7.36942 0.002447 0.000000 0.008560 9.80102 0.00000 6.63407 -0.032175 0.000000 0.023277 8.88914 0.00000 2.70614 0.032175 0.000000 -0.023277 3.46763 2.74420 6.00531 0.010029 -0.022764 0.010660 15.22254 2.74420 3.33489 -0.010029 -0.022764 -0.010660 24.94453 5.13708 3.38265 -0.010029 0.022764 -0.010660 13.18962 5.13708 6.05307 0.010029 0.022764 0.010660 20.04910 5.64231 1.41524 0.002331 0.019429 0.034741 18.08505 5.64231 8.02048 -0.002331 0.019429 -0.034741 8.36306 2.23896 7.97272 -0.002331 -0.019429 -0.034741 10.32711 2.23896 1.36748 0.002331 -0.019429 0.034741 19.57332 2.31791 6.09078 0.007829 0.001217 -0.012251 18.56084 2.31791 3.34495 -0.007829 0.001217 0.012251 8.83884 5.56336 3.29719 -0.007829 -0.001217 0.012251 9.85132 5.56336 6.04302 0.007829 -0.001217 -0.012251 3.57073 2.94676 3.12941 0.008726 -0.017208 0.005525 15.11943 2.94676 6.21080 -0.008726 -0.017208 -0.005525 24.84143 4.93452 6.25856 -0.008726 0.017208 -0.005525 13.29273 4.93452 3.17717 0.008726 0.017208 0.005525 12.05591 0.00000 7.97983 -0.036097 0.000000 0.054111 6.63425 0.00000 1.36038 0.036097 0.000000 -0.054111 1.62855 0.00000 2.19679 -0.002530 0.000000 -0.002352 17.06161 0.00000 7.14342 0.002530 0.000000 0.002352 0.19236 0.00000 2.81578 -0.002519 0.000000 0.012493 18.49781 0.00000 6.52443 0.002519 0.000000 -0.012493 10.66490 0.00000 7.12062 0.044858 0.000000 -0.003038 8.02526 0.00000 2.21959 -0.044858 0.000000 0.003038 9.10714 0.00000 7.31206 0.016778 0.000000 -0.020819 9.58303 0.00000 2.02815 -0.016778 0.000000 0.020819 4.10474 2.40903 6.71008 -0.005121 0.009854 -0.010792 14.58542 2.40903 2.63013 0.005121 0.009854 0.010792 24.30742 5.47225 2.67789 0.005121 -0.009854 0.010792 13.82674 5.47225 6.75784 -0.005121 -0.009854 -0.010792 2.97011 1.93830 5.71242 0.001935 0.016181 0.003901 15.72005 1.93830 3.62779 -0.001935 0.016181 -0.003901 25.44205 5.94297 3.67555 -0.001935 -0.016181 -0.003901 12.69211 5.94297 5.76018 0.001935 -0.016181 0.003901 20.37826 5.26651 0.56351 0.020150 -0.006536 -0.020738 17.75590 5.26651 8.87222 -0.020150 -0.006536 0.020738 8.03390 2.61476 8.82446 -0.020150 0.006536 0.020738 10.65626 2.61476 0.51575 0.020150 0.006536 -0.020738 20.88845 5.97105 1.82556 -0.016528 -0.001734 -0.013896 17.24571 5.97105 7.61017 0.016528 -0.001734 0.013896 7.52371 1.91022 7.56241 0.016528 0.001734 0.013896 11.16645 1.91022 1.77780 -0.016528 0.001734 -0.013896 20.07896 2.52485 5.27564 -0.011261 0.009334 0.000215 18.05519 2.52485 4.16009 0.011261 0.009334 -0.000215 8.33320 5.35643 4.11233 0.011261 -0.009334 -0.000215 10.35697 5.35643 5.22788 -0.011261 -0.009334 0.000215 20.10381 1.67789 6.60625 0.008244 -0.000740 -0.017110 18.03034 1.67789 2.82948 -0.008244 -0.000740 0.017110 8.30835 6.20338 2.78172 -0.008244 0.000740 0.017110 10.38182 6.20338 6.55849 0.008244 0.000740 -0.017110 3.64309 1.96277 3.04862 -0.000018 0.013399 -0.001059 15.04708 1.96277 6.29159 0.000018 0.013399 0.001059 24.76907 5.91850 6.33935 0.000018 -0.013399 0.001059 13.36508 5.91850 3.09638 -0.000018 -0.013399 -0.001059 22.16220 3.15976 2.77293 -0.002798 -0.000996 -0.003160 15.97195 3.15976 6.66279 0.002798 -0.000996 0.003160 6.24996 4.72152 6.61503 0.002798 0.000996 0.003160 12.44021 4.72152 2.72517 -0.002798 0.000996 -0.003160 12.99458 0.00000 7.65868 0.037438 0.000000 0.002970 5.69558 0.00000 1.68153 -0.037438 0.000000 -0.002970 12.07360 0.00000 8.96211 -0.001101 0.000000 -0.013102 6.61656 0.00000 0.37809 0.001101 0.000000 0.013102 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9233703223 eV energy without entropy= -690.9233703223 energy(sigma->0) = -690.92337032 d Force = 0.8837448E-03[ 0.894E-04, 0.168E-02] d Energy = 0.8719072E-03 0.118E-04 d Force =-0.1298240E+01[-0.130E+01,-0.130E+01] d Ewald =-0.2547033E+00-0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.6762121E-04 (-0.8210530E-02) number of electron 560.0000050 magnetization augmentation part 35.0647500 magnetization free energy = -0.677542389666E+03 energy without entropy= -0.677542389666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1588096E-03 (-0.1926433E-03) number of electron 560.0000050 magnetization augmentation part 35.0657103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 0.9717 free energy = -0.677542548476E+03 energy without entropy= -0.677542548476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.1130651E-04 (-0.4527461E-05) number of electron 560.0000050 magnetization augmentation part 35.0657235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 1.0563 1.9553 free energy = -0.677542537169E+03 energy without entropy= -0.677542537169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6112 total energy-change (2. order) : 0.5320035E-06 (-0.2707756E-05) number of electron 560.0000050 magnetization augmentation part 35.0657235 magnetization free energy = -0.677542536637E+03 energy without entropy= -0.677542536637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7315 2 -34.7315 3 -34.5808 4 -34.5808 5 -34.4353 6 -34.4353 7 -34.4353 8 -34.4353 9 -38.0701 10 -38.5842 11 -38.3405 12 -38.3405 13 -38.4605 14 -38.4605 15 -38.4605 16 -38.4605 17 -94.6121 18 -94.6121 19 -94.6121 20 -94.6121 21 -94.5119 22 -94.5118 23 -94.5119 24 -94.5118 25 -93.5458 26 -93.5458 27 -93.0658 28 -93.0658 29 -92.8872 30 -92.8872 31 -92.8872 32 -92.8872 33 -74.2461 34 -74.2461 35 -74.2461 36 -74.2461 37 -74.2773 38 -74.2773 39 -74.2773 40 -74.2773 41 -74.1369 42 -74.1369 43 -74.1369 44 -74.1369 45 -74.1725 46 -74.1725 47 -74.1725 48 -74.1725 49 -74.2274 50 -74.2274 51 -74.2274 52 -74.2274 53 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alpha+bet : -8.3130 Fermi energy: 0.1488361089 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4737 2.00000 2 -27.4737 2.00000 3 -27.3364 2.00000 4 -27.3363 2.00000 5 -27.1851 2.00000 6 -27.1850 2.00000 7 -27.1785 2.00000 8 -27.1783 2.00000 9 -23.1714 2.00000 10 -23.1595 2.00000 11 -23.1038 2.00000 12 -23.1000 2.00000 13 -23.0076 2.00000 14 -23.0017 2.00000 15 -22.9374 2.00000 16 -22.9326 2.00000 17 -19.6699 2.00000 18 -19.6454 2.00000 19 -19.5264 2.00000 20 -19.4818 2.00000 21 -19.4502 2.00000 22 -19.4418 2.00000 23 -19.4184 2.00000 24 -19.3885 2.00000 25 -19.3629 2.00000 26 -19.3626 2.00000 27 -19.3445 2.00000 28 -19.3363 2.00000 29 -19.3203 2.00000 30 -19.3185 2.00000 31 -19.2261 2.00000 32 -19.2257 2.00000 33 -19.1889 2.00000 34 -19.1887 2.00000 35 -19.1817 2.00000 36 -19.1609 2.00000 37 -18.9981 2.00000 38 -18.9450 2.00000 39 -18.9400 2.00000 40 -18.9141 2.00000 41 -18.9040 2.00000 42 -18.9008 2.00000 43 -18.8848 2.00000 44 -18.8612 2.00000 45 -18.8320 2.00000 46 -18.8146 2.00000 47 -18.8136 2.00000 48 -18.8053 2.00000 49 -18.7755 2.00000 50 -18.7741 2.00000 51 -18.7498 2.00000 52 -18.7435 2.00000 53 -18.7169 2.00000 54 -18.7121 2.00000 55 -18.6953 2.00000 56 -18.6915 2.00000 57 -18.6727 2.00000 58 -18.6660 2.00000 59 -18.6368 2.00000 60 -18.6195 2.00000 61 -18.6129 2.00000 62 -18.5873 2.00000 63 -13.2529 2.00000 64 -13.2509 2.00000 65 -12.7358 2.00000 66 -12.7319 2.00000 67 -12.6817 2.00000 68 -12.6764 2.00000 69 -12.5738 2.00000 70 -12.5689 2.00000 71 -11.0165 2.00000 72 -11.0158 2.00000 73 -11.0027 2.00000 74 -10.9985 2.00000 75 -10.9626 2.00000 76 -10.9624 2.00000 77 -10.8800 2.00000 78 -10.8776 2.00000 79 -10.8557 2.00000 80 -10.8494 2.00000 81 -10.8490 2.00000 82 -10.8484 2.00000 83 -10.7850 2.00000 84 -10.7703 2.00000 85 -10.7558 2.00000 86 -10.7474 2.00000 87 -10.7185 2.00000 88 -10.7161 2.00000 89 -10.7079 2.00000 90 -10.7006 2.00000 91 -10.6966 2.00000 92 -10.6920 2.00000 93 -10.6732 2.00000 94 -10.6720 2.00000 95 -9.1325 2.00000 96 -8.9680 2.00000 97 -8.9373 2.00000 98 -8.8481 2.00000 99 -8.7598 2.00000 100 -8.5929 2.00000 101 -8.5580 2.00000 102 -8.4062 2.00000 103 -7.8214 2.00000 104 -7.7131 2.00000 105 -7.4753 2.00000 106 -7.4174 2.00000 107 -7.3327 2.00000 108 -7.3211 2.00000 109 -7.3127 2.00000 110 -7.2798 2.00000 111 -7.2318 2.00000 112 -7.2132 2.00000 113 -7.1655 2.00000 114 -7.1538 2.00000 115 -7.1410 2.00000 116 -7.1049 2.00000 117 -7.0840 2.00000 118 -7.0467 2.00000 119 -7.0024 2.00000 120 -6.9831 2.00000 121 -6.9747 2.00000 122 -6.9618 2.00000 123 -6.8351 2.00000 124 -6.8125 2.00000 125 -6.7593 2.00000 126 -6.5531 2.00000 127 -6.5247 2.00000 128 -6.5047 2.00000 129 -6.4929 2.00000 130 -6.4263 2.00000 131 -6.3888 2.00000 132 -6.3804 2.00000 133 -6.3631 2.00000 134 -6.3057 2.00000 135 -6.2410 2.00000 136 -6.1192 2.00000 137 -6.1121 2.00000 138 -6.0115 2.00000 139 -5.9901 2.00000 140 -5.9885 2.00000 141 -5.9783 2.00000 142 -5.8794 2.00000 143 -5.8151 2.00000 144 -5.8096 2.00000 145 -5.7790 2.00000 146 -5.7729 2.00000 147 -5.5642 2.00000 148 -5.5280 2.00000 149 -4.9985 2.00000 150 -4.9959 2.00000 151 -4.6520 2.00000 152 -4.5900 2.00000 153 -4.5748 2.00000 154 -4.5509 2.00000 155 -4.5029 2.00000 156 -4.4793 2.00000 157 -4.4239 2.00000 158 -4.4185 2.00000 159 -4.3776 2.00000 160 -4.2663 2.00000 161 -4.2440 2.00000 162 -4.2419 2.00000 163 -4.2098 2.00000 164 -4.1675 2.00000 165 -4.1003 2.00000 166 -4.0973 2.00000 167 -4.0392 2.00000 168 -3.9829 2.00000 169 -3.5800 2.00000 170 -3.5593 2.00000 171 -3.5538 2.00000 172 -3.4987 2.00000 173 -3.3470 2.00000 174 -3.3452 2.00000 175 -3.3234 2.00000 176 -3.1916 2.00000 177 -3.1857 2.00000 178 -3.1667 2.00000 179 -3.1566 2.00000 180 -3.0209 2.00000 181 -3.0041 2.00000 182 -2.9881 2.00000 183 -2.9811 2.00000 184 -2.9712 2.00000 185 -2.9158 2.00000 186 -2.9038 2.00000 187 -2.8936 2.00000 188 -2.8874 2.00000 189 -2.8677 2.00000 190 -2.8417 2.00000 191 -2.7470 2.00000 192 -2.6979 2.00000 193 -2.6979 2.00000 194 -2.6841 2.00000 195 -2.6726 2.00000 196 -2.6300 2.00000 197 -2.6095 2.00000 198 -2.6052 2.00000 199 -2.5657 2.00000 200 -2.5547 2.00000 201 -2.4893 2.00000 202 -2.4186 2.00000 203 -2.4104 2.00000 204 -2.3407 2.00000 205 -2.3225 2.00000 206 -2.3098 2.00000 207 -2.2782 2.00000 208 -2.2327 2.00000 209 -2.1871 2.00000 210 -2.1593 2.00000 211 -2.1016 2.00000 212 -2.0211 2.00000 213 -2.0063 2.00000 214 -1.9265 2.00000 215 -1.9228 2.00000 216 -1.8843 2.00000 217 -1.8377 2.00000 218 -1.7412 2.00000 219 -1.7083 2.00000 220 -1.6898 2.00000 221 -1.6743 2.00000 222 -1.6401 2.00000 223 -1.4948 2.00000 224 -1.4882 2.00000 225 -1.4684 2.00000 226 -1.4497 2.00000 227 -1.4006 2.00000 228 -1.3601 2.00000 229 -1.3569 2.00000 230 -1.3534 2.00000 231 -1.3259 2.00000 232 -1.2679 2.00000 233 -1.2619 2.00000 234 -1.2296 2.00000 235 -1.1187 2.00000 236 -1.0828 2.00000 237 -1.0299 2.00000 238 -1.0257 2.00000 239 -0.9861 2.00000 240 -0.9471 2.00000 241 -0.9034 2.00000 242 -0.9030 2.00000 243 -0.8778 2.00000 244 -0.8707 2.00000 245 -0.8567 2.00000 246 -0.8156 2.00000 247 -0.7933 2.00000 248 -0.7578 2.00000 249 -0.7561 2.00000 250 -0.7480 2.00000 251 -0.7450 2.00000 252 -0.7447 2.00000 253 -0.7282 2.00000 254 -0.7082 2.00000 255 -0.6840 2.00000 256 -0.6536 2.00000 257 -0.6495 2.00000 258 -0.6346 2.00000 259 -0.6239 2.00000 260 -0.6111 2.00000 261 -0.6083 2.00000 262 -0.6025 2.00000 263 -0.5988 2.00000 264 -0.5839 2.00000 265 -0.5737 2.00000 266 -0.5260 2.00000 267 -0.5150 2.00000 268 -0.5017 2.00000 269 -0.4690 2.00000 270 -0.4611 2.00000 271 -0.4595 2.00000 272 -0.4399 2.00000 273 -0.4338 2.00000 274 -0.3902 2.00000 275 -0.3571 2.00000 276 -0.3325 2.00000 277 -0.3248 2.00000 278 -0.2972 2.00000 279 -0.1253 2.00000 280 -0.1072 2.00000 281 5.1081 0.00000 282 6.2956 0.00000 283 6.4599 0.00000 284 6.8277 0.00000 285 6.8399 0.00000 286 7.0992 0.00000 287 7.1004 0.00000 288 7.2117 0.00000 289 7.3521 0.00000 290 7.4214 0.00000 291 7.5052 0.00000 292 7.5277 0.00000 293 7.5417 0.00000 294 7.6208 0.00000 295 7.6866 0.00000 296 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-0.003094 0.000250 -0.003671 12.99441 0.00000 7.65930 0.019035 0.000000 0.007062 5.69518 0.00000 1.68066 -0.019035 0.000000 -0.007062 12.07367 0.00000 8.96273 -0.004213 0.000000 0.001068 6.61592 0.00000 0.37722 0.004213 0.000000 -0.001068 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9239673374 eV energy without entropy= -690.9239673374 energy(sigma->0) = -690.92396734 d Force = 0.5848861E-03[ 0.432E-03, 0.738E-03] d Energy = 0.5970151E-03-0.121E-04 d Force = 0.3750194E+00[ 0.374E+00, 0.376E+00] d Ewald = 0.5516324E+00-0.177E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000597 1 .order -0.000587 -0.000740 -0.000433 (g-gl).g = 0.396E-02 g.g = 0.373E-02 gl.gl = 0.308E-02 g(Force) = 0.358E-02 g(Stress)= 0.159E-03 ortho = 0.113E-04 gamma = 1.28321 trial = 0.19745 opt step = 0.47594 (harmonic = 0.47594) maximal distance =0.00420749 next E = -690.924262 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.4796003E-03 (-0.1632963E-01) number of electron 560.0000050 magnetization augmentation part 35.0648752 magnetization free energy = -0.677542057569E+03 energy without entropy= -0.677542057569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.3081371E-03 (-0.3807375E-03) number of electron 560.0000050 magnetization augmentation part 35.0664167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 0.9682 free energy = -0.677542365706E+03 energy without entropy= -0.677542365706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.2281163E-04 (-0.9452292E-05) number of electron 560.0000050 magnetization augmentation part 35.0665311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 1.0650 1.9028 free energy = -0.677542342894E+03 energy without entropy= -0.677542342894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2511384E-05 (-0.5387643E-05) number of electron 560.0000050 magnetization augmentation part 35.0665311 magnetization free energy = -0.677542340383E+03 energy without entropy= -0.677542340383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7309 2 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3146064 Edisp (eV): -13.38197 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.45814 1218.45814 1218.45814 Ewald -5755.93703 -8526.88180 -7602.25283 0.00000 -0.00000 422.25443 Hartree 5535.91289 3659.00539 4222.41384 0.00004 -0.00003 232.47655 E(xc) -2512.66390 -2516.57525 -2515.10433 0.00025 0.00002 1.60828 Local -8132.80669 -3681.86678 -5010.94223 0.00182 0.00007 -598.54623 n-local -694.29871 -701.37572 -696.15123 0.00491 0.00014 -1.40286 augment 156.42944 168.41630 157.05899 -0.00056 0.00026 -3.27163 Kinetic 10198.42523 10395.45562 10240.91898 0.00333 -0.00050 -53.55828 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.62616 -14.48294 -13.82217 -0.00000 0.00000 0.25878 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9243116368 eV energy without entropy= -690.9243116368 energy(sigma->0) = -690.92431164 d Force = 0.3119952E-03[ 0.143E-04, 0.610E-03] d Energy = 0.3442994E-03-0.323E-04 d Force = 0.5257664E+00[ 0.524E+00, 0.528E+00] d Ewald = 0.7748722E+00-0.249E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1280546E-02 (-0.4920436E-02) number of electron 560.0000050 magnetization augmentation part 35.0659629 magnetization free energy = -0.677543623440E+03 energy without entropy= -0.677543623440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.8376516E-04 (-0.1166239E-03) number of electron 560.0000050 magnetization augmentation part 35.0651724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 1.0082 free energy = -0.677543707205E+03 energy without entropy= -0.677543707205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) : 0.6536546E-05 (-0.4541126E-05) number of electron 560.0000050 magnetization augmentation part 35.0651724 magnetization free energy = -0.677543700669E+03 energy without entropy= -0.677543700669E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7309 2 -34.7309 3 -34.5820 4 -34.5820 5 -34.4362 6 -34.4362 7 -34.4362 8 -34.4362 9 -38.0685 10 -38.5844 11 -38.3398 12 -38.3398 13 -38.4599 14 -38.4599 15 -38.4599 16 -38.4599 17 -94.6139 18 -94.6139 19 -94.6139 20 -94.6139 21 -94.5112 22 -94.5111 23 -94.5112 24 -94.5111 25 -93.5466 26 -93.5466 27 -93.0687 28 -93.0687 29 -92.8856 30 -92.8856 31 -92.8856 32 -92.8856 33 -74.2451 34 -74.2451 35 -74.2451 36 -74.2451 37 -74.2821 38 -74.2822 39 -74.2821 40 -74.2822 41 -74.1375 42 -74.1375 43 -74.1375 44 -74.1375 45 -74.1724 46 -74.1724 47 -74.1724 48 -74.1724 49 -74.2260 50 -74.2260 51 -74.2260 52 -74.2260 53 -74.1702 54 -74.1702 55 -74.1702 56 -74.1702 57 -74.2806 58 -74.2806 59 -74.2806 60 -74.2806 61 -73.8787 62 -73.8787 63 -73.8787 64 -73.8787 65 -74.7069 66 -74.7069 67 -73.9986 68 -73.9986 69 -74.6072 70 -74.6072 71 -74.6072 72 -74.6072 73 -74.5000 74 -74.5000 75 -74.5000 76 -74.5000 77 -74.8633 78 -74.8633 79 -74.8633 80 -74.8633 81 -74.6292 82 -74.6292 83 -74.6292 84 -74.6292 85 -74.6298 86 -74.6298 87 -38.2066 88 -38.2066 89 -38.5869 90 -38.5869 91 -37.2998 92 -37.2998 93 -38.0423 94 -38.0423 95 -37.7390 96 -37.7392 97 -37.7390 98 -37.7392 99 -38.1259 100 -38.1258 101 -38.1259 102 -38.1258 103 -38.0350 104 -38.0351 105 -38.0350 106 -38.0351 107 -37.8940 108 -37.8939 109 -37.8940 110 -37.8939 111 -38.3971 112 -38.3972 113 -38.3971 114 -38.3972 115 -38.4572 116 -38.4572 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1.49822 -0.005723 0.004289 0.005516 15.18577 6.12350 7.93620 0.005723 0.004289 -0.005516 5.46473 1.75815 7.88879 0.005723 -0.004289 -0.005516 13.22328 1.75815 1.45081 -0.005723 -0.004289 0.005516 20.08856 3.85116 8.64799 0.002710 -0.010879 0.007487 18.04154 3.85116 0.78643 -0.002710 -0.010879 -0.007487 8.32049 4.03049 0.73902 -0.002710 0.010879 -0.007487 10.36752 4.03049 8.60058 0.002710 0.010879 0.007487 20.54212 4.10063 4.03902 0.012595 -0.007467 -0.009146 17.58798 4.10063 5.39540 -0.012595 -0.007467 0.009146 7.86694 3.78102 5.34799 -0.012595 0.007467 0.009146 10.82107 3.78102 3.99161 0.012595 0.007467 -0.009146 20.38496 5.10984 6.22757 0.005638 0.002833 0.008762 17.74514 5.10984 3.20685 -0.005638 0.002833 -0.008762 8.02409 2.77182 3.15944 -0.005638 -0.002833 -0.008762 10.66391 2.77182 6.18016 0.005638 -0.002833 0.008762 20.51758 6.51771 4.23842 0.023818 -0.003938 -0.008217 17.61252 6.51771 5.19601 -0.023818 -0.003938 0.008217 7.89147 1.36394 5.14860 -0.023818 0.003938 0.008217 10.79653 1.36394 4.19100 0.023818 0.003938 -0.008217 20.08297 1.42720 8.84228 -0.001726 0.002835 -0.013842 18.04713 1.42720 0.59214 0.001726 0.002835 0.013842 8.32608 6.45445 0.54473 0.001726 -0.002835 0.013842 10.36193 6.45445 8.79487 -0.001726 -0.002835 -0.013842 20.82774 2.84029 1.59644 -0.008838 0.014256 0.012792 17.30236 2.84029 7.83798 0.008838 0.014256 -0.012792 7.58131 5.04136 7.79057 0.008838 -0.014256 -0.012792 11.10669 5.04136 1.54903 -0.008838 -0.014256 0.012792 22.44244 5.32048 4.98336 -0.026692 0.007764 -0.008335 15.68766 5.32048 4.45106 0.026692 0.007764 0.008335 5.96661 2.56117 4.40365 0.026692 -0.007764 0.008335 12.72139 2.56117 4.93595 -0.026692 -0.007764 -0.008335 3.37132 2.67433 0.09978 0.009076 -0.000436 -0.010270 15.31668 2.67433 9.23982 -0.009076 -0.000436 0.010270 25.03773 5.20732 9.28723 -0.009076 0.000436 0.010270 13.09237 5.20732 0.14720 0.009076 0.000436 -0.010270 0.67204 0.00000 1.97107 -0.009959 -0.000000 0.002138 18.01596 0.00000 7.36853 0.009959 0.000000 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3.15994 2.77137 -0.000205 0.000718 -0.002167 15.96942 3.15994 6.66306 0.000205 0.000718 0.002167 6.24837 4.72171 6.61565 0.000205 -0.000718 0.002167 12.43963 4.72171 2.72396 -0.000205 -0.000718 -0.002167 12.99369 0.00000 7.66099 -0.007849 0.000000 0.013061 5.69432 0.00000 1.67861 0.007849 0.000000 -0.013061 12.07346 0.00000 8.96461 -0.009144 -0.000000 0.019363 6.61455 0.00000 0.37499 0.009144 0.000000 -0.019363 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9248672194 eV energy without entropy= -690.9248672194 energy(sigma->0) = -690.92486722 d Force = 0.5022671E-03[ 0.431E-03, 0.573E-03] d Energy = 0.5555827E-03-0.533E-04 d Force = 0.9616475E+00[ 0.961E+00, 0.962E+00] d Ewald = 0.6040855E+00 0.358E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000556 1 .order -0.000541 -0.000613 -0.000469 (g-gl).g = 0.221E-02 g.g = 0.240E-02 gl.gl = 0.373E-02 g(Force) = 0.223E-02 g(Stress)= 0.161E-03 ortho = 0.419E-04 gamma = 0.59069 trial = 0.25315 opt step = 1.01260 (harmonic = 1.07643) maximal distance =0.00562093 next E = -690.925614 (d E = -0.00130) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2440898E-02 (-0.4402307E-01) number of electron 560.0000048 magnetization augmentation part 35.0636411 magnetization free energy = -0.677546148104E+03 energy without entropy= -0.677546148104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.7088957E-03 (-0.1017748E-02) number of electron 560.0000048 magnetization augmentation part 35.0614099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 1.0161 free energy = -0.677546856999E+03 energy without entropy= -0.677546856999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.6623847E-04 (-0.4346929E-04) number of electron 560.0000048 magnetization augmentation part 35.0599598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 1.0571 1.6515 free energy = -0.677546790761E+03 energy without entropy= -0.677546790761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.5990507E-05 (-0.1575569E-04) number of electron 560.0000048 magnetization augmentation part 35.0600187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 2.3085 0.9616 0.9616 free energy = -0.677546784770E+03 energy without entropy= -0.677546784770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.6435221E-06 (-0.1969148E-05) number of electron 560.0000048 magnetization augmentation part 35.0600187 magnetization free energy = -0.677546784127E+03 energy without entropy= -0.677546784127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7282 2 -34.7282 3 -34.5807 4 -34.5807 5 -34.4365 6 -34.4365 7 -34.4365 8 -34.4365 9 -38.0754 10 -38.5820 11 -38.3369 12 -38.3369 13 -38.4626 14 -38.4626 15 -38.4626 16 -38.4626 17 -94.6200 18 -94.6200 19 -94.6200 20 -94.6200 21 -94.5101 22 -94.5101 23 -94.5101 24 -94.5101 25 -93.5476 26 -93.5476 27 -93.0702 28 -93.0702 29 -92.8839 30 -92.8839 31 -92.8839 32 -92.8839 33 -74.2448 34 -74.2448 35 -74.2448 36 -74.2448 37 -74.2848 38 -74.2848 39 -74.2848 40 -74.2848 41 -74.1492 42 -74.1492 43 -74.1492 44 -74.1492 45 -74.1786 46 -74.1786 47 -74.1786 48 -74.1786 49 -74.2228 50 -74.2228 51 -74.2228 52 -74.2228 53 -74.1749 54 -74.1748 55 -74.1749 56 -74.1748 57 -74.2776 58 -74.2776 59 -74.2776 60 -74.2776 61 -73.8744 62 -73.8744 63 -73.8744 64 -73.8744 65 -74.7051 66 -74.7051 67 -73.9987 68 -73.9987 69 -74.6072 70 -74.6072 71 -74.6072 72 -74.6072 73 -74.5020 74 -74.5019 75 -74.5020 76 -74.5019 77 -74.8615 78 -74.8615 79 -74.8615 80 -74.8615 81 -74.6294 82 -74.6294 83 -74.6294 84 -74.6294 85 -74.6308 86 -74.6308 87 -38.1912 88 -38.1912 89 -38.5836 90 -38.5836 91 -37.2950 92 -37.2950 93 -38.0312 94 -38.0312 95 -37.7367 96 -37.7369 97 -37.7367 98 -37.7369 99 -38.1308 100 -38.1307 101 -38.1308 102 -38.1307 103 -38.0377 104 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0.018187 0.007536 0.010054 24.83426 4.93371 6.25763 0.018187 -0.007536 0.010054 13.29169 4.93371 3.17555 -0.018187 -0.007536 -0.010054 12.05267 0.00000 7.98591 0.028362 -0.000000 0.003400 6.63300 0.00000 1.35369 -0.028362 -0.000000 -0.003400 1.62855 0.00000 2.19702 -0.047526 -0.000000 -0.019454 17.05712 0.00000 7.14258 0.047526 -0.000000 0.019454 0.19345 0.00000 2.81806 -0.003302 -0.000000 -0.005725 18.49222 0.00000 6.52153 0.003302 -0.000000 0.005725 10.66734 0.00000 7.12028 -0.022200 -0.000000 0.001687 8.01833 0.00000 2.21931 0.022200 -0.000000 -0.001687 9.10536 0.00000 7.31286 0.051870 -0.000000 -0.020971 9.58031 0.00000 2.02673 -0.051870 -0.000000 0.020971 4.10449 2.40933 6.70774 0.007007 -0.006183 0.008192 14.58118 2.40933 2.63186 -0.007007 -0.006183 -0.008192 24.30132 5.47285 2.67865 -0.007007 0.006183 -0.008192 13.82463 5.47285 6.75453 0.007007 0.006183 0.008192 2.96664 1.94061 5.71282 -0.007325 -0.013486 -0.002630 15.71903 1.94061 3.62678 0.007325 -0.013486 0.002630 25.43917 5.94158 3.67357 0.007325 0.013486 0.002630 12.68678 5.94158 5.75961 -0.007325 0.013486 -0.002630 20.37445 5.26967 0.56236 -0.002754 0.003965 0.010396 17.75150 5.26967 8.87082 0.002754 0.003965 -0.010396 8.03136 2.61251 8.82403 0.002754 -0.003965 -0.010396 10.65431 2.61251 0.51557 -0.002754 -0.003965 0.010396 20.88237 5.97428 1.82321 0.027554 0.019273 0.020534 17.24358 5.97428 7.60996 -0.027554 0.019273 -0.020534 7.52344 1.90790 7.56317 -0.027554 -0.019273 -0.020534 11.16223 1.90790 1.77642 0.027554 -0.019273 0.020534 20.07381 2.53099 5.27131 -0.016223 0.013738 -0.006386 18.05214 2.53099 4.16186 0.016223 0.013738 0.006386 8.33200 5.35119 4.11507 0.016223 -0.013738 0.006386 10.35367 5.35119 5.22452 -0.016223 -0.013738 -0.006386 20.10341 1.67648 6.59529 0.000177 0.000652 -0.012842 18.02254 1.67648 2.83788 -0.000177 0.000652 0.012842 8.30240 6.20570 2.79109 -0.000177 -0.000652 0.012842 10.38327 6.20570 6.54850 0.000177 -0.000652 -0.012842 3.64463 1.96535 3.04731 0.005190 -0.016287 0.000473 15.04104 1.96535 6.29229 -0.005190 -0.016287 -0.000473 24.76118 5.91683 6.33908 -0.005190 0.016287 -0.000473 13.36477 5.91683 3.09410 0.005190 0.016287 0.000473 22.15887 3.16020 2.76960 0.009356 0.000591 0.004209 15.96708 3.16020 6.66358 -0.009356 0.000591 -0.004209 6.24694 4.72198 6.61679 -0.009356 -0.000591 -0.004209 12.43873 4.72198 2.72281 0.009356 -0.000591 0.004209 12.99226 0.00000 7.66344 -0.011051 -0.000000 0.013826 5.69341 0.00000 1.67615 0.011051 -0.000000 -0.013826 12.07249 0.00000 8.96764 -0.011031 -0.000000 0.014199 6.61318 0.00000 0.37196 0.011031 -0.000000 -0.014199 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9255323432 eV energy without entropy= -690.9255323432 energy(sigma->0) = -690.92553234 d Force = 0.5795836E-03[-0.134E-03, 0.129E-02] d Energy = 0.6651237E-03-0.855E-04 d Force = 0.2881712E+01[ 0.288E+01, 0.288E+01] d Ewald = 0.1809339E+01 0.107E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) :-0.6552553E-03 (-0.3510775E-02) number of electron 560.0000048 magnetization augmentation part 35.0606786 magnetization free energy = -0.677547440026E+03 energy without entropy= -0.677547440026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6462928E-04 (-0.8329803E-04) number of electron 560.0000048 magnetization augmentation part 35.0606947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 1.0394 free energy = -0.677547504655E+03 energy without entropy= -0.677547504655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5881142E-05 (-0.2023300E-05) number of electron 560.0000048 magnetization augmentation part 35.0606947 magnetization free energy = -0.677547498774E+03 energy without entropy= -0.677547498774E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7281 2 -34.7281 3 -34.5807 4 -34.5807 5 -34.4366 6 -34.4366 7 -34.4366 8 -34.4366 9 -38.0768 10 -38.5817 11 -38.3369 12 -38.3368 13 -38.4627 14 -38.4626 15 -38.4627 16 -38.4626 17 -94.6199 18 -94.6199 19 -94.6199 20 -94.6199 21 -94.5101 22 -94.5101 23 -94.5101 24 -94.5101 25 -93.5474 26 -93.5474 27 -93.0710 28 -93.0710 29 -92.8842 30 -92.8842 31 -92.8842 32 -92.8842 33 -74.2433 34 -74.2433 35 -74.2433 36 -74.2433 37 -74.2858 38 -74.2858 39 -74.2858 40 -74.2858 41 -74.1495 42 -74.1495 43 -74.1495 44 -74.1495 45 -74.1784 46 -74.1784 47 -74.1784 48 -74.1784 49 -74.2226 50 -74.2226 51 -74.2226 52 -74.2226 53 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alpha+bet : -8.3122 Fermi energy: 0.1401850597 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4705 2.00000 2 -27.4705 2.00000 3 -27.3362 2.00000 4 -27.3361 2.00000 5 -27.1865 2.00000 6 -27.1863 2.00000 7 -27.1798 2.00000 8 -27.1795 2.00000 9 -23.1640 2.00000 10 -23.1521 2.00000 11 -23.0961 2.00000 12 -23.0923 2.00000 13 -23.0076 2.00000 14 -23.0017 2.00000 15 -22.9372 2.00000 16 -22.9325 2.00000 17 -19.6680 2.00000 18 -19.6442 2.00000 19 -19.5219 2.00000 20 -19.4782 2.00000 21 -19.4540 2.00000 22 -19.4465 2.00000 23 -19.4190 2.00000 24 -19.3906 2.00000 25 -19.3653 2.00000 26 -19.3575 2.00000 27 -19.3484 2.00000 28 -19.3332 2.00000 29 -19.3177 2.00000 30 -19.3139 2.00000 31 -19.2316 2.00000 32 -19.2305 2.00000 33 -19.1935 2.00000 34 -19.1925 2.00000 35 -19.1850 2.00000 36 -19.1650 2.00000 37 -18.9978 2.00000 38 -18.9474 2.00000 39 -18.9379 2.00000 40 -18.9142 2.00000 41 -18.9016 2.00000 42 -18.8979 2.00000 43 -18.8831 2.00000 44 -18.8604 2.00000 45 -18.8325 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2.00000 146 -5.7728 2.00000 147 -5.5626 2.00000 148 -5.5265 2.00000 149 -5.0019 2.00000 150 -4.9988 2.00000 151 -4.6563 2.00000 152 -4.5929 2.00000 153 -4.5740 2.00000 154 -4.5516 2.00000 155 -4.4979 2.00000 156 -4.4783 2.00000 157 -4.4306 2.00000 158 -4.4160 2.00000 159 -4.3795 2.00000 160 -4.2710 2.00000 161 -4.2475 2.00000 162 -4.2446 2.00000 163 -4.2126 2.00000 164 -4.1693 2.00000 165 -4.1016 2.00000 166 -4.0985 2.00000 167 -4.0408 2.00000 168 -3.9838 2.00000 169 -3.5807 2.00000 170 -3.5600 2.00000 171 -3.5533 2.00000 172 -3.4986 2.00000 173 -3.3473 2.00000 174 -3.3445 2.00000 175 -3.3229 2.00000 176 -3.1885 2.00000 177 -3.1847 2.00000 178 -3.1668 2.00000 179 -3.1549 2.00000 180 -3.0192 2.00000 181 -3.0003 2.00000 182 -2.9876 2.00000 183 -2.9797 2.00000 184 -2.9709 2.00000 185 -2.9136 2.00000 186 -2.9016 2.00000 187 -2.8935 2.00000 188 -2.8876 2.00000 189 -2.8686 2.00000 190 -2.8426 2.00000 191 -2.7488 2.00000 192 -2.6985 2.00000 193 -2.6984 2.00000 194 -2.6857 2.00000 195 -2.6703 2.00000 196 -2.6288 2.00000 197 -2.6093 2.00000 198 -2.6033 2.00000 199 -2.5660 2.00000 200 -2.5551 2.00000 201 -2.4894 2.00000 202 -2.4178 2.00000 203 -2.4095 2.00000 204 -2.3409 2.00000 205 -2.3235 2.00000 206 -2.3098 2.00000 207 -2.2788 2.00000 208 -2.2318 2.00000 209 -2.1851 2.00000 210 -2.1572 2.00000 211 -2.1025 2.00000 212 -2.0223 2.00000 213 -2.0068 2.00000 214 -1.9264 2.00000 215 -1.9245 2.00000 216 -1.8860 2.00000 217 -1.8380 2.00000 218 -1.7407 2.00000 219 -1.7074 2.00000 220 -1.6874 2.00000 221 -1.6742 2.00000 222 -1.6372 2.00000 223 -1.4947 2.00000 224 -1.4901 2.00000 225 -1.4693 2.00000 226 -1.4485 2.00000 227 -1.3999 2.00000 228 -1.3621 2.00000 229 -1.3587 2.00000 230 -1.3535 2.00000 231 -1.3273 2.00000 232 -1.2689 2.00000 233 -1.2639 2.00000 234 -1.2323 2.00000 235 -1.1194 2.00000 236 -1.0810 2.00000 237 -1.0287 2.00000 238 -1.0251 2.00000 239 -0.9905 2.00000 240 -0.9484 2.00000 241 -0.9079 2.00000 242 -0.9078 2.00000 243 -0.8806 2.00000 244 -0.8734 2.00000 245 -0.8591 2.00000 246 -0.8189 2.00000 247 -0.7916 2.00000 248 -0.7608 2.00000 249 -0.7558 2.00000 250 -0.7490 2.00000 251 -0.7473 2.00000 252 -0.7465 2.00000 253 -0.7300 2.00000 254 -0.7079 2.00000 255 -0.6856 2.00000 256 -0.6540 2.00000 257 -0.6506 2.00000 258 -0.6377 2.00000 259 -0.6298 2.00000 260 -0.6126 2.00000 261 -0.6067 2.00000 262 -0.6030 2.00000 263 -0.5961 2.00000 264 -0.5875 2.00000 265 -0.5750 2.00000 266 -0.5279 2.00000 267 -0.5119 2.00000 268 -0.5040 2.00000 269 -0.4686 2.00000 270 -0.4632 2.00000 271 -0.4619 2.00000 272 -0.4407 2.00000 273 -0.4366 2.00000 274 -0.3896 2.00000 275 -0.3543 2.00000 276 -0.3317 2.00000 277 -0.3252 2.00000 278 -0.2948 2.00000 279 -0.1212 2.00000 280 -0.1032 2.00000 281 5.1065 0.00000 282 6.2964 0.00000 283 6.4586 0.00000 284 6.8250 0.00000 285 6.8382 0.00000 286 7.0964 0.00000 287 7.0987 0.00000 288 7.2090 0.00000 289 7.3479 0.00000 290 7.4193 0.00000 291 7.5042 0.00000 292 7.5307 0.00000 293 7.5432 0.00000 294 7.6194 0.00000 295 7.6842 0.00000 296 7.6870 0.00000 297 7.7345 0.00000 298 7.8253 0.00000 299 7.9477 0.00000 300 8.0075 0.00000 301 8.0380 0.00000 302 8.0459 0.00000 303 8.0948 0.00000 304 8.1886 0.00000 305 8.2123 0.00000 306 8.2862 0.00000 307 8.2876 0.00000 308 8.3271 0.00000 309 8.3627 0.00000 310 8.3681 0.00000 311 8.4365 0.00000 312 8.4549 0.00000 313 8.4756 0.00000 314 8.5095 0.00000 315 8.5194 0.00000 316 8.5419 0.00000 317 8.5507 0.00000 318 8.5748 0.00000 319 8.5790 0.00000 320 8.5873 0.00000 321 8.6503 0.00000 322 8.6840 0.00000 323 8.8037 0.00000 324 8.8175 0.00000 325 8.8385 0.00000 326 8.8736 0.00000 327 8.9134 0.00000 328 8.9301 0.00000 329 8.9761 0.00000 330 8.9932 0.00000 331 9.0424 0.00000 332 9.0430 0.00000 333 9.0939 0.00000 334 9.0957 0.00000 335 9.2012 0.00000 336 9.2057 0.00000 337 9.2360 0.00000 338 9.2429 0.00000 339 9.3520 0.00000 340 9.3535 0.00000 341 9.3786 0.00000 342 9.4157 0.00000 343 9.4359 0.00000 344 9.4517 0.00000 345 9.4576 0.00000 346 9.4862 0.00000 347 9.5279 0.00000 348 9.5299 0.00000 349 9.5415 0.00000 350 9.5828 0.00000 351 9.5917 0.00000 352 9.6528 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4705 2.00000 2 -27.4705 2.00000 3 -27.3362 2.00000 4 -27.3362 2.00000 5 -27.1864 2.00000 6 -27.1863 2.00000 7 -27.1797 2.00000 8 -27.1796 2.00000 9 -23.1632 2.00000 10 -23.1530 2.00000 11 -23.0970 2.00000 12 -23.0913 2.00000 13 -23.0079 2.00000 14 -23.0014 2.00000 15 -22.9368 2.00000 16 -22.9330 2.00000 17 -19.6675 2.00000 18 -19.6447 2.00000 19 -19.5209 2.00000 20 -19.4796 2.00000 21 -19.4522 2.00000 22 -19.4481 2.00000 23 -19.4149 2.00000 24 -19.4007 2.00000 25 -19.3610 2.00000 26 -19.3529 2.00000 27 -19.3480 2.00000 28 -19.3331 2.00000 29 -19.3200 2.00000 30 -19.3140 2.00000 31 -19.2317 2.00000 32 -19.2308 2.00000 33 -19.1963 2.00000 34 -19.1927 2.00000 35 -19.1793 2.00000 36 -19.1674 2.00000 37 -18.9976 2.00000 38 -18.9473 2.00000 39 -18.9404 2.00000 40 -18.9159 2.00000 41 -18.9017 2.00000 42 -18.8951 2.00000 43 -18.8846 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----------------------------------------------------------------------------------------------- -.120E-09 -.175E-09 -.716E-10 -.853E-13 0.184E-12 -.213E-12 -.409E-13 0.444E-14 0.195E-13 0.228E-10 0.570E-10 0.451E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28222 0.00000 4.04279 0.004166 0.000000 -0.001748 5.40244 0.00000 5.29679 -0.004166 0.000000 0.001748 3.00048 0.00000 8.53657 0.002584 0.000000 -0.001861 15.68418 0.00000 0.80301 -0.002584 0.000000 0.001861 22.59816 4.96225 7.91977 -0.004783 -0.001274 -0.001407 15.52590 4.96225 1.51304 0.004783 -0.001274 0.001407 5.80620 2.92002 1.46642 0.004783 0.001274 0.001407 12.87846 2.92002 7.87316 -0.004783 0.001274 -0.001407 9.34233 0.00000 4.66979 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.48248 3.94114 4.64648 -0.000000 0.000000 -0.000000 14.20218 3.94114 4.69310 -0.000000 0.000000 -0.000000 19.28040 3.99860 2.40847 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0.021043 0.016551 0.018035 17.24277 5.97476 7.60987 -0.021043 0.016551 -0.018035 7.52307 1.90752 7.56326 -0.021043 -0.016551 -0.018035 11.16159 1.90752 1.77632 0.021043 -0.016551 0.018035 20.07262 2.53181 5.27068 -0.015712 0.013305 -0.006577 18.05144 2.53181 4.16213 0.015712 0.013305 0.006577 8.33174 5.35047 4.11551 0.015712 -0.013305 0.006577 10.35292 5.35047 5.22406 -0.015712 -0.013305 -0.006577 20.10289 1.67628 6.59397 0.001093 -0.000288 -0.012088 18.02117 1.67628 2.83884 -0.001093 -0.000288 0.012088 8.30147 6.20599 2.79222 -0.001093 0.000288 0.012088 10.38319 6.20599 6.54735 0.001093 0.000288 -0.012088 3.64473 1.96552 3.04719 0.004677 -0.013477 0.000821 15.03993 1.96552 6.29238 -0.004677 -0.013477 -0.000821 24.75963 5.91675 6.33900 -0.004677 0.013477 -0.000821 13.36443 5.91675 3.09381 0.004677 0.013477 0.000821 22.15798 3.16026 2.76914 0.005575 0.001653 0.002482 15.96608 3.16026 6.66368 -0.005575 0.001653 -0.002482 6.24638 4.72202 6.61706 -0.005575 -0.001653 -0.002482 12.43828 4.72202 2.72252 0.005575 -0.001653 0.002482 12.99155 0.00000 7.66415 -0.003158 0.000000 0.011837 5.69311 0.00000 1.67542 0.003158 0.000000 -0.011837 12.07192 0.00000 8.96850 -0.010588 0.000000 0.009834 6.61274 0.00000 0.37107 0.010588 0.000000 -0.009834 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9259117334 eV energy without entropy= -690.9259117334 energy(sigma->0) = -690.92591173 d Force = 0.3662157E-03[ 0.331E-03, 0.401E-03] d Energy = 0.3793902E-03-0.132E-04 d Force = 0.2879926E-02[ 0.268E-02, 0.308E-02] d Ewald =-0.1094694E+00 0.112E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000379 1 .order -0.000385 -0.000422 -0.000348 (g-gl).g = 0.440E-02 g.g = 0.408E-02 gl.gl = 0.240E-02 g(Force) = 0.398E-02 g(Stress)= 0.104E-03 ortho =-0.126E-03 gamma = 1.83587 trial = 0.10965 opt step = 0.43859 (harmonic = 0.62057) maximal distance =0.00474138 next E = -690.926728 (d E = -0.00120) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1159698E-02 (-0.3135698E-01) number of electron 560.0000046 magnetization augmentation part 35.0617391 magnetization free energy = -0.677548664352E+03 energy without entropy= -0.677548664352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.5278650E-03 (-0.7177418E-03) number of electron 560.0000046 magnetization augmentation part 35.0614891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 1.0167 free energy = -0.677549192217E+03 energy without entropy= -0.677549192217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.4941116E-04 (-0.2374340E-04) number of electron 560.0000046 magnetization augmentation part 35.0615123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 1.1312 1.6599 free energy = -0.677549142806E+03 energy without entropy= -0.677549142806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.7327479E-05 (-0.9905975E-05) number of electron 560.0000046 magnetization augmentation part 35.0615123 magnetization free energy = -0.677549135479E+03 energy without entropy= -0.677549135479E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7272 2 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20.10132 1.67569 6.59001 0.002428 -0.001631 -0.011177 18.01706 1.67569 2.84172 -0.002428 -0.001631 0.011177 8.29868 6.20687 2.79562 -0.002428 0.001631 0.011177 10.38294 6.20687 6.54390 0.002428 0.001631 -0.011177 3.64503 1.96603 3.04685 0.003106 -0.004970 0.001802 15.03659 1.96603 6.29267 -0.003106 -0.004970 -0.001802 24.75497 5.91652 6.33877 -0.003106 0.004970 -0.001802 13.36341 5.91652 3.09295 0.003106 0.004970 0.001802 22.15532 3.16042 2.76775 -0.007476 0.005040 -0.003537 15.96307 3.16042 6.66398 0.007476 0.005040 0.003537 6.24469 4.72214 6.61788 0.007476 -0.005040 0.003537 12.43694 4.72214 2.72165 -0.007476 -0.005040 -0.003537 12.98941 0.00000 7.66629 0.018901 -0.000000 0.005782 5.69221 0.00000 1.67323 -0.018901 -0.000000 -0.005782 12.07020 0.00000 8.97110 -0.009756 -0.000000 -0.002977 6.61142 0.00000 0.36842 0.009756 -0.000000 0.002977 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9265411016 eV energy without entropy= -690.9265411016 energy(sigma->0) = -690.92654110 d Force = 0.6015213E-03[ 0.209E-03, 0.994E-03] d Energy = 0.6293682E-03-0.278E-04 d Force = 0.6468283E-02[ 0.470E-02, 0.824E-02] d Ewald =-0.3307371E+00 0.337E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.1922530E-03 (-0.1039129E-02) number of electron 560.0000045 magnetization augmentation part 35.0617123 magnetization free energy = -0.677549335059E+03 energy without entropy= -0.677549335059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.1668926E-04 (-0.2527300E-04) number of electron 560.0000045 magnetization augmentation part 35.0616039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 1.1140 free energy = -0.677549351749E+03 energy without entropy= -0.677549351749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1022265E-05 (-0.8588957E-06) number of electron 560.0000045 magnetization augmentation part 35.0616039 magnetization free energy = -0.677549350726E+03 energy without entropy= -0.677549350726E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7270 2 -34.7270 3 -34.5819 4 -34.5819 5 -34.4374 6 -34.4374 7 -34.4374 8 -34.4374 9 -38.0805 10 -38.5821 11 -38.3373 12 -38.3373 13 -38.4615 14 -38.4615 15 -38.4615 16 -38.4615 17 -94.6195 18 -94.6195 19 -94.6195 20 -94.6195 21 -94.5092 22 -94.5092 23 -94.5092 24 -94.5092 25 -93.5478 26 -93.5478 27 -93.0747 28 -93.0747 29 -92.8855 30 -92.8855 31 -92.8855 32 -92.8855 33 -74.2383 34 -74.2383 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10.79456 1.36360 4.18962 -0.016367 0.013447 0.010352 20.07547 1.42801 8.84255 -0.013681 -0.003427 0.011343 18.04189 1.42801 0.58898 0.013681 -0.003427 -0.011343 8.32375 6.45460 0.54297 0.013681 0.003427 -0.011343 10.35733 6.45460 8.79655 -0.013681 0.003427 0.011343 20.82032 2.84237 1.59571 0.010162 -0.002777 -0.012215 17.29703 2.84237 7.83582 -0.010162 -0.002777 0.012215 7.57889 5.04024 7.78981 -0.010162 0.002777 0.012215 11.10218 5.04024 1.54970 0.010162 0.002777 -0.012215 22.43396 5.32178 4.98175 0.004368 -0.008575 0.004624 15.68339 5.32178 4.44977 -0.004368 -0.008575 -0.004624 5.96525 2.56083 4.40377 -0.004368 0.008575 -0.004624 12.71582 2.56083 4.93575 0.004368 0.008575 0.004624 3.36983 2.67483 0.09915 0.015562 -0.003034 0.016460 15.31124 2.67483 9.24036 -0.015562 -0.003034 -0.016460 25.02938 5.20778 9.28637 -0.015562 0.003034 -0.016460 13.08797 5.20778 0.14516 0.015562 0.003034 0.016460 0.67078 0.00000 1.97229 0.002152 -0.000000 0.018093 18.01029 0.00000 7.36723 -0.002152 0.000000 -0.018093 9.79966 0.00000 6.63679 0.006612 0.000000 -0.021390 8.88141 0.00000 2.70272 -0.006612 0.000000 0.021390 3.46597 2.74464 6.00419 0.003343 0.001254 0.008003 15.21511 2.74464 3.33532 -0.003343 0.001254 -0.008003 24.93325 5.13796 3.38133 -0.003343 -0.001254 -0.008003 13.18411 5.13796 6.05020 0.003343 -0.001254 0.008003 20.03866 5.64647 1.41274 -0.004962 0.003545 0.019907 18.07869 5.64647 8.01879 0.004962 0.003545 -0.019907 8.36055 2.23614 7.97278 0.004962 -0.003545 -0.019907 10.32052 2.23614 1.36673 -0.004962 -0.003545 0.019907 19.56725 2.32174 6.08499 0.016657 0.000171 -0.009200 18.55011 2.32174 3.34653 -0.016657 0.000171 0.009200 8.83197 5.56086 3.30053 -0.016657 -0.000171 0.009200 9.84911 5.56086 6.03899 0.016657 -0.000171 -0.009200 3.57104 2.94949 3.12841 0.002710 -0.013146 -0.002944 15.11003 2.94949 6.21110 -0.002710 -0.013146 0.002944 24.82817 4.93312 6.25711 -0.002710 0.013146 0.002944 13.28918 4.93312 3.17442 0.002710 0.013146 -0.002944 12.05056 0.00000 7.98940 -0.009529 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-0.006355 -0.013693 0.026260 8.02897 2.61115 8.82382 -0.006355 0.013693 0.026260 10.65210 2.61115 0.51570 0.006355 0.013693 -0.026260 20.87744 5.97642 1.82197 -0.001671 0.007294 0.009560 17.23991 5.97642 7.60956 0.001671 0.007294 -0.009560 7.52177 1.90618 7.56355 0.001671 -0.007294 -0.009560 11.15930 1.90618 1.77596 -0.001671 -0.007294 0.009560 20.06839 2.53470 5.26845 -0.013987 0.012487 -0.007797 18.04897 2.53470 4.16308 0.013987 0.012487 0.007797 8.33083 5.34790 4.11707 0.013987 -0.012487 0.007797 10.35024 5.34790 5.22244 -0.013987 -0.012487 -0.007797 20.10104 1.67558 6.58929 0.003202 -0.002075 -0.010894 18.01632 1.67558 2.84224 -0.003202 -0.002075 0.010894 8.29818 6.20703 2.79623 -0.003202 0.002075 0.010894 10.38290 6.20703 6.54328 0.003202 0.002075 -0.010894 3.64509 1.96613 3.04679 0.002925 -0.003292 0.001933 15.03598 1.96613 6.29272 -0.002925 -0.003292 -0.001933 24.75412 5.91648 6.33873 -0.002925 0.003292 -0.001933 13.36323 5.91648 3.09280 0.002925 0.003292 0.001933 22.15483 3.16045 2.76750 -0.009568 0.005690 -0.004524 15.96252 3.16045 6.66403 0.009568 0.005690 0.004524 6.24438 4.72216 6.61803 0.009568 -0.005690 0.004524 12.43669 4.72216 2.72149 -0.009568 -0.005690 -0.004524 12.98903 0.00000 7.66668 0.023439 0.000000 0.005009 5.69205 0.00000 1.67284 -0.023439 -0.000000 -0.005009 12.06989 0.00000 8.97157 -0.009438 0.000000 -0.005181 6.61118 0.00000 0.36794 0.009438 -0.000000 0.005181 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9265736500 eV energy without entropy= -690.9265736500 energy(sigma->0) = -690.92657365 d Force = 0.3779864E-04[ 0.378E-04, 0.378E-04] d Energy = 0.3254837E-04 0.525E-05 d Force = 0.7507390E-03[ 0.693E-03, 0.809E-03] d Ewald =-0.6031528E-01 0.611E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.5241362E-04 (-0.2653585E-02) number of electron 560.0000045 magnetization augmentation part 35.0621867 magnetization free energy = -0.677549404162E+03 energy without entropy= -0.677549404162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5163458E-04 (-0.6301132E-04) number of electron 560.0000045 magnetization augmentation part 35.0626559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 1.1788 free energy = -0.677549455797E+03 energy without entropy= -0.677549455797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) : 0.5780865E-05 (-0.2106176E-05) number of electron 560.0000045 magnetization augmentation part 35.0626559 magnetization free energy = -0.677549450016E+03 energy without entropy= -0.677549450016E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7265 2 -34.7265 3 -34.5818 4 -34.5818 5 -34.4372 6 -34.4372 7 -34.4372 8 -34.4372 9 -38.0804 10 -38.5819 11 -38.3369 12 -38.3369 13 -38.4618 14 -38.4618 15 -38.4618 16 -38.4618 17 -94.6182 18 -94.6182 19 -94.6182 20 -94.6182 21 -94.5092 22 -94.5092 23 -94.5092 24 -94.5092 25 -93.5478 26 -93.5478 27 -93.0753 28 -93.0753 29 -92.8852 30 -92.8852 31 -92.8852 32 -92.8852 33 -74.2396 34 -74.2396 35 -74.2396 36 -74.2396 37 -74.2882 38 -74.2882 39 -74.2882 40 -74.2882 41 -74.1478 42 -74.1478 43 -74.1478 44 -74.1478 45 -74.1758 46 -74.1757 47 -74.1758 48 -74.1757 49 -74.2216 50 -74.2216 51 -74.2216 52 -74.2216 53 -74.1749 54 -74.1749 55 -74.1749 56 -74.1749 57 -74.2771 58 -74.2771 59 -74.2771 60 -74.2771 61 -73.8758 62 -73.8758 63 -73.8758 64 -73.8758 65 -74.7061 66 -74.7061 67 -73.9986 68 -73.9986 69 -74.6069 70 -74.6069 71 -74.6069 72 -74.6069 73 -74.4991 74 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-18.6621 2.00000 59 -18.6327 2.00000 60 -18.6155 2.00000 61 -18.5999 2.00000 62 -18.5759 2.00000 63 -13.2543 2.00000 64 -13.2523 2.00000 65 -12.7361 2.00000 66 -12.7320 2.00000 67 -12.6892 2.00000 68 -12.6836 2.00000 69 -12.5708 2.00000 70 -12.5659 2.00000 71 -11.0126 2.00000 72 -11.0119 2.00000 73 -10.9988 2.00000 74 -10.9946 2.00000 75 -10.9583 2.00000 76 -10.9581 2.00000 77 -10.8815 2.00000 78 -10.8790 2.00000 79 -10.8564 2.00000 80 -10.8502 2.00000 81 -10.8498 2.00000 82 -10.8492 2.00000 83 -10.7870 2.00000 84 -10.7726 2.00000 85 -10.7575 2.00000 86 -10.7494 2.00000 87 -10.7206 2.00000 88 -10.7182 2.00000 89 -10.7094 2.00000 90 -10.7022 2.00000 91 -10.6980 2.00000 92 -10.6936 2.00000 93 -10.6749 2.00000 94 -10.6738 2.00000 95 -9.1362 2.00000 96 -8.9724 2.00000 97 -8.9420 2.00000 98 -8.8457 2.00000 99 -8.7639 2.00000 100 -8.5908 2.00000 101 -8.5560 2.00000 102 -8.4061 2.00000 103 -7.8154 2.00000 104 -7.7086 2.00000 105 -7.4672 2.00000 106 -7.4137 2.00000 107 -7.3336 2.00000 108 -7.3229 2.00000 109 -7.3105 2.00000 110 -7.2799 2.00000 111 -7.2216 2.00000 112 -7.2115 2.00000 113 -7.1704 2.00000 114 -7.1623 2.00000 115 -7.1402 2.00000 116 -7.1050 2.00000 117 -7.0854 2.00000 118 -7.0475 2.00000 119 -7.0059 2.00000 120 -6.9835 2.00000 121 -6.9811 2.00000 122 -6.9617 2.00000 123 -6.8382 2.00000 124 -6.8157 2.00000 125 -6.7579 2.00000 126 -6.5495 2.00000 127 -6.5265 2.00000 128 -6.4969 2.00000 129 -6.4948 2.00000 130 -6.4266 2.00000 131 -6.3890 2.00000 132 -6.3810 2.00000 133 -6.3598 2.00000 134 -6.3076 2.00000 135 -6.2407 2.00000 136 -6.1183 2.00000 137 -6.1127 2.00000 138 -6.0147 2.00000 139 -5.9921 2.00000 140 -5.9890 2.00000 141 -5.9785 2.00000 142 -5.8782 2.00000 143 -5.8168 2.00000 144 -5.8107 2.00000 145 -5.7784 2.00000 146 -5.7725 2.00000 147 -5.5622 2.00000 148 -5.5260 2.00000 149 -5.0028 2.00000 150 -4.9997 2.00000 151 -4.6567 2.00000 152 -4.5928 2.00000 153 -4.5724 2.00000 154 -4.5521 2.00000 155 -4.4967 2.00000 156 -4.4783 2.00000 157 -4.4317 2.00000 158 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-2.2316 2.00000 209 -2.1835 2.00000 210 -2.1562 2.00000 211 -2.1023 2.00000 212 -2.0223 2.00000 213 -2.0066 2.00000 214 -1.9258 2.00000 215 -1.9252 2.00000 216 -1.8867 2.00000 217 -1.8370 2.00000 218 -1.7389 2.00000 219 -1.7070 2.00000 220 -1.6854 2.00000 221 -1.6736 2.00000 222 -1.6342 2.00000 223 -1.4939 2.00000 224 -1.4903 2.00000 225 -1.4689 2.00000 226 -1.4461 2.00000 227 -1.3988 2.00000 228 -1.3625 2.00000 229 -1.3592 2.00000 230 -1.3528 2.00000 231 -1.3275 2.00000 232 -1.2699 2.00000 233 -1.2643 2.00000 234 -1.2332 2.00000 235 -1.1206 2.00000 236 -1.0812 2.00000 237 -1.0297 2.00000 238 -1.0259 2.00000 239 -0.9900 2.00000 240 -0.9474 2.00000 241 -0.9111 2.00000 242 -0.9105 2.00000 243 -0.8813 2.00000 244 -0.8738 2.00000 245 -0.8595 2.00000 246 -0.8189 2.00000 247 -0.7918 2.00000 248 -0.7598 2.00000 249 -0.7564 2.00000 250 -0.7488 2.00000 251 -0.7474 2.00000 252 -0.7464 2.00000 253 -0.7306 2.00000 254 -0.7077 2.00000 255 -0.6845 2.00000 256 -0.6548 2.00000 257 -0.6516 2.00000 258 -0.6375 2.00000 259 -0.6302 2.00000 260 -0.6127 2.00000 261 -0.6061 2.00000 262 -0.6022 2.00000 263 -0.5950 2.00000 264 -0.5874 2.00000 265 -0.5743 2.00000 266 -0.5286 2.00000 267 -0.5114 2.00000 268 -0.5060 2.00000 269 -0.4686 2.00000 270 -0.4661 2.00000 271 -0.4610 2.00000 272 -0.4404 2.00000 273 -0.4374 2.00000 274 -0.3903 2.00000 275 -0.3534 2.00000 276 -0.3319 2.00000 277 -0.3247 2.00000 278 -0.2934 2.00000 279 -0.1210 2.00000 280 -0.1029 2.00000 281 5.1076 0.00000 282 6.2979 0.00000 283 6.4591 0.00000 284 6.8275 0.00000 285 6.8390 0.00000 286 7.0974 0.00000 287 7.0987 0.00000 288 7.2099 0.00000 289 7.3490 0.00000 290 7.4198 0.00000 291 7.5049 0.00000 292 7.5320 0.00000 293 7.5435 0.00000 294 7.6204 0.00000 295 7.6868 0.00000 296 7.6873 0.00000 297 7.7340 0.00000 298 7.8273 0.00000 299 7.9468 0.00000 300 8.0070 0.00000 301 8.0405 0.00000 302 8.0456 0.00000 303 8.0934 0.00000 304 8.1939 0.00000 305 8.2129 0.00000 306 8.2889 0.00000 307 8.2899 0.00000 308 8.3287 0.00000 309 8.3620 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9269835283 eV energy without entropy= -690.9269835283 energy(sigma->0) = -690.92698353 d Force = 0.4066878E-03[ 0.339E-03, 0.474E-03] d Energy = 0.4098783E-03-0.319E-05 d Force =-0.8828244E+00[-0.883E+00,-0.882E+00] d Ewald =-0.6950504E+00-0.188E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000410 1 .order -0.000405 -0.000474 -0.000336 (g-gl).g = 0.142E-02 g.g = 0.238E-02 gl.gl = 0.408E-02 g(Force) = 0.231E-02 g(Stress)= 0.688E-04 ortho = 0.429E-03 gamma = 0.34872 trial = 0.18735 opt step = 0.64250 (harmonic = 0.64250) maximal distance =0.00275977 next E = -690.927386 (d E = -0.00081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.6095178E-03 (-0.1566325E-01) number of electron 560.0000045 magnetization augmentation part 35.0645435 magnetization free energy = -0.677548846279E+03 energy without entropy= -0.677548846279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3008324E-03 (-0.3679760E-03) number of electron 560.0000045 magnetization augmentation part 35.0656371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1987 1.1987 free energy = -0.677549147111E+03 energy without entropy= -0.677549147111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) : 0.3324137E-04 (-0.1287422E-04) number of electron 560.0000045 magnetization augmentation part 35.0669884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 1.0371 2.0720 free energy = -0.677549113870E+03 energy without entropy= -0.677549113870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.4752947E-06 (-0.5263450E-05) number of electron 560.0000045 magnetization augmentation part 35.0669884 magnetization free energy = -0.677549114345E+03 energy without entropy= -0.677549114345E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7254 2 -34.7254 3 -34.5821 4 -34.5821 5 -34.4370 6 -34.4370 7 -34.4370 8 -34.4370 9 -38.0793 10 -38.5825 11 -38.3349 12 -38.3349 13 -38.4637 14 -38.4637 15 -38.4637 16 -38.4637 17 -94.6131 18 -94.6131 19 -94.6131 20 -94.6131 21 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-0.000868 -0.010672 -0.000163 24.75172 5.91613 6.33861 -0.000868 0.010672 -0.000163 13.36308 5.91613 3.09235 0.000868 0.010672 0.000163 22.15342 3.16058 2.76672 0.000535 0.000032 -0.000150 15.96138 3.16058 6.66424 -0.000535 0.000032 0.000150 6.24386 4.72183 6.61835 -0.000535 -0.000032 0.000150 12.43590 4.72183 2.72083 0.000535 -0.000032 -0.000150 12.98885 0.00000 7.66800 -0.005367 0.000000 0.017102 5.69091 0.00000 1.67119 0.005367 0.000000 -0.017102 12.06899 0.00000 8.97276 -0.006256 -0.000000 0.035337 6.61077 0.00000 0.36643 0.006256 0.000000 -0.035337 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9274020372 eV energy without entropy= -690.9274020372 energy(sigma->0) = -690.92740204 d Force = 0.4013670E-03[-0.205E-04, 0.823E-03] d Energy = 0.4185089E-03-0.171E-04 d Force =-0.2149305E+01[-0.215E+01,-0.215E+01] d Ewald =-0.1693186E+01-0.456E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) :-0.4844068E-03 (-0.2359737E-02) number of electron 560.0000045 magnetization augmentation part 35.0668980 magnetization free energy = -0.677549598277E+03 energy without entropy= -0.677549598277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.4064327E-04 (-0.4974123E-04) number of electron 560.0000045 magnetization augmentation part 35.0664786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.677549638920E+03 energy without entropy= -0.677549638920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2452245E-05 (-0.1230373E-05) number of electron 560.0000045 magnetization augmentation part 35.0664786 magnetization free energy = -0.677549636468E+03 energy without entropy= -0.677549636468E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7255 2 -34.7255 3 -34.5825 4 -34.5825 5 -34.4372 6 -34.4372 7 -34.4372 8 -34.4372 9 -38.0791 10 -38.5823 11 -38.3347 12 -38.3347 13 -38.4638 14 -38.4638 15 -38.4638 16 -38.4638 17 -94.6139 18 -94.6139 19 -94.6139 20 -94.6139 21 -94.5115 22 -94.5115 23 -94.5115 24 -94.5115 25 -93.5478 26 -93.5478 27 -93.0773 28 -93.0773 29 -92.8846 30 -92.8846 31 -92.8846 32 -92.8846 33 -74.2436 34 -74.2436 35 -74.2436 36 -74.2436 37 -74.2870 38 -74.2870 39 -74.2870 40 -74.2870 41 -74.1431 42 -74.1431 43 -74.1431 44 -74.1431 45 -74.1732 46 -74.1732 47 -74.1732 48 -74.1732 49 -74.2229 50 -74.2229 51 -74.2229 52 -74.2229 53 -74.1748 54 -74.1748 55 -74.1748 56 -74.1748 57 -74.2747 58 -74.2747 59 -74.2747 60 -74.2747 61 -73.8776 62 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0.306E-12 0.213E-12 -.725E-12 0.178E-13 -.178E-14 0.533E-14 0.201E-10 -.101E-10 0.120E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27987 0.00000 4.04522 0.002979 -0.000000 -0.004219 5.39987 0.00000 5.29407 -0.002979 0.000000 0.004219 2.99845 0.00000 8.53816 0.005501 0.000000 -0.002233 15.68130 0.00000 0.80113 -0.005501 0.000000 0.002233 22.59135 4.96171 7.92053 -0.004659 0.001029 -0.003774 15.52340 4.96171 1.51057 0.004659 0.001029 0.003774 5.80590 2.92072 1.46467 0.004659 -0.001029 0.003774 12.87385 2.92072 7.87463 -0.004659 -0.001029 -0.003774 9.33987 0.00000 4.66965 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48112 3.94121 4.64670 0.000000 0.000000 -0.000000 14.19862 3.94121 4.69260 0.000000 0.000000 -0.000000 19.27523 3.99877 2.40652 0.002110 -0.002473 -0.003329 18.83952 3.99877 7.02457 -0.002110 -0.002473 0.003329 9.12202 3.88365 6.97867 -0.002110 0.002473 0.003329 9.55773 3.88365 2.36062 0.002110 0.002473 -0.003329 20.94682 5.26077 4.87547 0.011627 0.017585 0.006024 17.16793 5.26077 4.55563 -0.011627 0.017585 -0.006024 7.45043 2.62165 4.50973 -0.011627 -0.017585 -0.006024 11.22932 2.62165 4.82957 0.011627 -0.017585 0.006024 16.77722 2.69207 9.22273 -0.010824 -0.005009 -0.001593 21.33753 2.69207 0.20837 0.010824 -0.005009 0.001593 11.62003 5.19035 0.16247 0.010824 0.005009 0.001593 7.05972 5.19035 9.17683 -0.010824 0.005009 -0.001593 3.85119 0.00000 2.45071 -0.004248 0.000000 -0.002832 14.82855 0.00000 6.88858 0.004248 -0.000000 0.002832 2.15133 0.00000 5.53248 -0.000100 0.000000 0.007840 16.52841 0.00000 3.80681 0.000100 -0.000000 -0.007840 22.93368 6.12632 1.49930 0.001858 -0.000072 0.002223 15.18107 6.12632 7.93179 -0.001858 -0.000072 -0.002223 5.46357 1.75610 7.88589 -0.001858 0.000072 -0.002223 13.21618 1.75610 1.45340 0.001858 0.000072 0.002223 20.07905 3.85113 8.64927 -0.004608 0.008687 -0.002694 18.03570 3.85113 0.78182 0.004608 0.008687 0.002694 8.31820 4.03129 0.73592 0.004608 -0.008687 0.002694 10.36155 4.03129 8.60337 -0.004608 -0.008687 -0.002694 20.53440 4.10145 4.03770 -0.016488 -0.024521 -0.015941 17.58036 4.10145 5.39339 0.016488 -0.024521 0.015941 7.86285 3.78097 5.34749 0.016488 0.024521 0.015941 10.81689 3.78097 3.99180 -0.016488 0.024521 -0.015941 20.37676 5.11193 6.22657 -0.015670 -0.001744 0.009679 17.73799 5.11193 3.20452 0.015670 -0.001744 -0.009679 8.02049 2.77050 3.15862 0.015670 0.001744 -0.009679 10.65926 2.77050 6.18067 -0.015670 0.001744 0.009679 20.51112 6.51845 4.23550 -0.019533 0.015497 -0.006337 17.60363 6.51845 5.19559 0.019533 0.015497 0.006337 7.88613 1.36397 5.14969 0.019533 -0.015497 0.006337 10.79362 1.36397 4.18960 -0.019533 -0.015497 -0.006337 20.07332 1.42806 8.84305 -0.004018 0.001522 0.007727 18.04143 1.42806 0.58804 0.004018 0.001522 -0.007727 8.32393 6.45436 0.54214 0.004018 -0.001522 -0.007727 10.35582 6.45436 8.79715 -0.004018 -0.001522 0.007727 20.81907 2.84278 1.59559 0.009386 -0.003140 -0.006326 17.29569 2.84278 7.83550 -0.009386 -0.003140 0.006326 7.57818 5.03965 7.78960 -0.009386 0.003140 0.006326 11.10156 5.03965 1.54969 0.009386 0.003140 -0.006326 22.43216 5.32148 4.98177 0.030112 -0.003610 0.002205 15.68259 5.32148 4.44933 -0.030112 -0.003610 -0.002205 5.96509 2.56095 4.40343 -0.030112 0.003610 -0.002205 12.71466 2.56095 4.93586 0.030112 0.003610 0.002205 3.37002 2.67468 0.09981 -0.005687 -0.002348 0.008132 15.30973 2.67468 9.23948 0.005687 -0.002348 -0.008132 25.02723 5.20774 9.28538 0.005687 0.002348 -0.008132 13.08752 5.20774 0.14572 -0.005687 0.002348 0.008132 0.67071 0.00000 1.97318 -0.014054 0.000000 -0.023572 18.00904 0.00000 7.36611 0.014054 0.000000 0.023572 9.80017 0.00000 6.63589 0.011877 0.000000 -0.031196 8.87958 0.00000 2.70341 -0.011877 0.000000 0.031196 3.46594 2.74481 6.00403 -0.004411 -0.004846 0.004058 15.21381 2.74481 3.33526 0.004411 -0.004846 -0.004058 24.93131 5.13762 3.38116 0.004411 0.004846 -0.004058 13.18344 5.13762 6.04993 -0.004411 0.004846 0.004058 20.03678 5.64677 1.41298 0.020330 -0.006795 -0.013864 18.07797 5.64677 8.01812 -0.020330 -0.006795 0.013864 8.36047 2.23565 7.97222 -0.020330 0.006795 0.013864 10.31928 2.23565 1.36707 0.020330 0.006795 -0.013864 19.56720 2.32238 6.08360 -0.006461 0.010044 0.004859 18.54755 2.32238 3.34749 0.006461 0.010044 -0.004859 8.83005 5.56005 3.30159 0.006461 -0.010044 -0.004859 9.84970 5.56005 6.03770 -0.006461 -0.010044 0.004859 3.57111 2.94939 3.12790 -0.006026 0.000694 -0.004107 15.10864 2.94939 6.21139 0.006026 0.000694 0.004107 24.82614 4.93303 6.25729 0.006026 -0.000694 0.004107 13.28861 4.93303 3.17381 -0.006026 -0.000694 -0.004107 12.05002 0.00000 7.99207 0.012805 -0.000000 -0.017658 6.62972 0.00000 1.34722 -0.012805 0.000000 0.017658 1.62715 0.00000 2.19632 0.019813 0.000000 0.004211 17.05260 0.00000 7.14297 -0.019813 0.000000 -0.004211 0.19391 0.00000 2.81970 -0.012091 0.000000 0.016273 18.48584 0.00000 6.51959 0.012091 0.000000 -0.016273 10.66595 0.00000 7.12055 -0.001219 0.000000 0.006906 8.01379 0.00000 2.21874 0.001219 0.000000 -0.006906 9.10648 0.00000 7.31330 0.010280 -0.000000 0.007475 9.57327 0.00000 2.02599 -0.010280 0.000000 -0.007475 4.10428 2.40892 6.70676 -0.000156 -0.003409 0.001227 14.57547 2.40892 2.63254 0.000156 -0.003409 -0.001227 24.29297 5.47350 2.67844 0.000156 0.003409 -0.001227 13.82178 5.47350 6.75266 -0.000156 0.003409 0.001227 2.96330 1.94189 5.71342 0.008074 0.005740 0.004823 15.71645 1.94189 3.62587 -0.008074 0.005740 -0.004823 25.43395 5.94053 3.67177 -0.008074 -0.005740 -0.004823 12.68080 5.94053 5.75932 0.008074 -0.005740 0.004823 20.36911 5.27167 0.56104 -0.007721 0.002870 0.013428 17.74564 5.27167 8.87005 0.007721 0.002870 -0.013428 8.02814 2.61075 8.82415 0.007721 -0.002870 -0.013428 10.65161 2.61075 0.51514 -0.007721 -0.002870 0.013428 20.87560 5.97765 1.82226 -0.013064 0.001074 0.003659 17.23916 5.97765 7.60884 0.013064 0.001074 -0.003659 7.52165 1.90478 7.56294 0.013064 -0.001074 -0.003659 11.15809 1.90478 1.77635 -0.013064 -0.001074 0.003659 20.06595 2.53734 5.26652 -0.000545 0.013061 -0.019396 18.04880 2.53734 4.16457 0.000545 0.013061 0.019396 8.33130 5.34508 4.11867 0.000545 -0.013061 0.019396 10.34845 5.34508 5.22062 -0.000545 -0.013061 -0.019396 20.10120 1.67481 6.58541 0.011054 -0.008125 -0.010496 18.01355 1.67481 2.84568 -0.011054 -0.008125 0.010496 8.29605 6.20762 2.79978 -0.011054 0.008125 0.010496 10.38370 6.20762 6.53951 0.011054 0.008125 -0.010496 3.64579 1.96625 3.04642 -0.000407 -0.009147 -0.000255 15.03396 1.96625 6.29287 0.000407 -0.009147 0.000255 24.75146 5.91617 6.33877 0.000407 0.009147 0.000255 13.36329 5.91617 3.09232 -0.000407 0.009147 -0.000255 22.15340 3.16064 2.76664 0.001653 -0.001459 0.000529 15.96135 3.16064 6.66446 -0.001653 -0.001459 -0.000529 6.24385 4.72178 6.61856 -0.001653 0.001459 -0.000529 12.43590 4.72178 2.72074 0.001653 0.001459 0.000529 12.98903 0.00000 7.66867 -0.003502 0.000000 0.016929 5.69072 0.00000 1.67062 0.003502 -0.000000 -0.016929 12.06894 0.00000 8.97354 -0.005288 0.000000 0.024935 6.61081 0.00000 0.36575 0.005288 0.000000 -0.024935 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9277777258 eV energy without entropy= -690.9277777258 energy(sigma->0) = -690.92777773 d Force = 0.3660033E-03[ 0.335E-03, 0.397E-03] d Energy = 0.3756886E-03-0.969E-05 d Force =-0.2344132E+00[-0.234E+00,-0.234E+00] d Ewald =-0.2992154E+00 0.648E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000376 1 .order -0.000367 -0.000398 -0.000337 (g-gl).g = 0.286E-02 g.g = 0.262E-02 gl.gl = 0.238E-02 g(Force) = 0.256E-02 g(Stress)= 0.599E-04 ortho =-0.869E-04 gamma = 1.20248 trial = 0.15829 opt step = 0.63316 (harmonic = 1.03150) maximal distance =0.00353854 next E = -690.928699 (d E = -0.00130) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.7488837E-03 (-0.2095379E-01) number of electron 560.0000045 magnetization augmentation part 35.0670639 magnetization free energy = -0.677550387804E+03 energy without entropy= -0.677550387804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.3356834E-03 (-0.4231188E-03) number of electron 560.0000045 magnetization augmentation part 35.0661411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 0.9872 free energy = -0.677550723487E+03 energy without entropy= -0.677550723487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.2414048E-04 (-0.1260549E-04) number of electron 560.0000045 magnetization augmentation part 35.0662191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 1.1422 1.5113 free energy = -0.677550699347E+03 energy without entropy= -0.677550699347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) : 0.1898006E-05 (-0.5957960E-05) number of electron 560.0000045 magnetization augmentation part 35.0662191 magnetization free energy = -0.677550697449E+03 energy without entropy= -0.677550697449E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7274 2 -34.7274 3 -34.5839 4 -34.5839 5 -34.4387 6 -34.4387 7 -34.4387 8 -34.4387 9 -38.0802 10 -38.5792 11 -38.3349 12 -38.3349 13 -38.4631 14 -38.4631 15 -38.4631 16 -38.4631 17 -94.6130 18 -94.6130 19 -94.6130 20 -94.6130 21 -94.5119 22 -94.5119 23 -94.5119 24 -94.5119 25 -93.5487 26 -93.5487 27 -93.0782 28 -93.0782 29 -92.8854 30 -92.8854 31 -92.8854 32 -92.8854 33 -74.2429 34 -74.2429 35 -74.2429 36 -74.2429 37 -74.2815 38 -74.2815 39 -74.2815 40 -74.2815 41 -74.1416 42 -74.1416 43 -74.1416 44 -74.1416 45 -74.1758 46 -74.1758 47 -74.1758 48 -74.1758 49 -74.2224 50 -74.2224 51 -74.2224 52 -74.2224 53 -74.1732 54 -74.1731 55 -74.1732 56 -74.1731 57 -74.2767 58 -74.2767 59 -74.2767 60 -74.2767 61 -73.8814 62 -73.8815 63 -73.8814 64 -73.8815 65 -74.7040 66 -74.7040 67 -74.0063 68 -74.0063 69 -74.6070 70 -74.6070 71 -74.6070 72 -74.6070 73 -74.4980 74 -74.4980 75 -74.4980 76 -74.4980 77 -74.8543 78 -74.8543 79 -74.8543 80 -74.8543 81 -74.6267 82 -74.6267 83 -74.6267 84 -74.6267 85 -74.6265 86 -74.6265 87 -38.2034 88 -38.2034 89 -38.5859 90 -38.5859 91 -37.3115 92 -37.3115 93 -38.0426 94 -38.0426 95 -37.7321 96 -37.7322 97 -37.7321 98 -37.7322 99 -38.1307 100 -38.1307 101 -38.1307 102 -38.1307 103 -38.0326 104 -38.0328 105 -38.0326 106 -38.0328 107 -37.8880 108 -37.8878 109 -37.8880 110 -37.8878 111 -38.3808 112 -38.3809 113 -38.3808 114 -38.3809 115 -38.4504 116 -38.4504 117 -38.4504 118 -38.4504 119 -38.1418 120 -38.1418 121 -38.1418 122 -38.1418 123 -37.8977 124 -37.8976 125 -37.8977 126 -37.8976 127 -38.1563 128 -38.1563 129 -38.2369 130 -38.2369 E-fermi : 0.1480 XC(G=0): -8.9177 alpha+bet : -8.3128 Fermi energy: 0.1480074982 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4699 2.00000 2 -27.4699 2.00000 3 -27.3394 2.00000 4 -27.3393 2.00000 5 -27.1884 2.00000 6 -27.1883 2.00000 7 -27.1817 2.00000 8 -27.1815 2.00000 9 -23.1766 2.00000 10 -23.1648 2.00000 11 -23.1088 2.00000 12 -23.1051 2.00000 13 -23.0072 2.00000 14 -23.0014 2.00000 15 -22.9365 2.00000 16 -22.9318 2.00000 17 -19.6635 2.00000 18 -19.6396 2.00000 19 -19.5153 2.00000 20 -19.4703 2.00000 21 -19.4511 2.00000 22 -19.4436 2.00000 23 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1.94238 3.62586 -0.002863 -0.001773 -0.001837 25.43408 5.94008 3.67181 -0.002863 0.001773 -0.001837 12.68053 5.94008 5.75969 0.002863 0.001773 0.001837 20.36901 5.27197 0.56106 -0.005993 0.004857 0.019114 17.74560 5.27197 8.87044 0.005993 0.004857 -0.019114 8.02815 2.61050 8.82449 0.005993 -0.004857 -0.019114 10.65155 2.61050 0.51511 -0.005993 -0.004857 0.019114 20.87494 5.97865 1.82283 -0.010018 -0.000523 0.002178 17.23967 5.97865 7.60867 0.010018 -0.000523 -0.002178 7.52221 1.90382 7.56272 0.010018 0.000523 -0.002178 11.15749 1.90382 1.77688 -0.010018 0.000523 0.002178 20.06517 2.53946 5.26515 -0.006724 0.009522 -0.003917 18.04944 2.53946 4.16635 0.006724 0.009522 0.003917 8.33198 5.34301 4.12040 0.006724 -0.009522 0.003917 10.34772 5.34301 5.21920 -0.006724 -0.009522 -0.003917 20.10240 1.67415 6.58301 0.008517 -0.003449 -0.016375 18.01221 1.67415 2.84849 -0.008517 -0.003449 0.016375 8.29476 6.20832 2.80254 -0.008517 0.003449 0.016375 10.38494 6.20832 6.53706 0.008517 0.003449 -0.016375 3.64647 1.96620 3.04629 -0.004378 -0.004146 -0.001499 15.03323 1.96620 6.29331 0.004378 -0.004146 0.001499 24.75069 5.91627 6.33926 0.004378 0.004146 0.001499 13.36393 5.91627 3.09224 -0.004378 0.004146 -0.001499 22.15335 3.16085 2.76639 0.004791 -0.005993 0.002530 15.96126 3.16085 6.66511 -0.004791 -0.005993 -0.002530 6.24380 4.72162 6.61916 -0.004791 0.005993 -0.002530 12.43590 4.72162 2.72044 0.004791 0.005993 0.002530 12.98955 0.00000 7.67069 -0.000280 0.000000 0.016263 5.69015 0.00000 1.66892 0.000280 0.000000 -0.016263 12.06876 0.00000 8.97589 -0.002932 0.000000 -0.006906 6.61094 0.00000 0.36371 0.002932 0.000000 0.006906 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9283983740 eV energy without entropy= -690.9283983740 energy(sigma->0) = -690.92839837 d Force = 0.5975095E-03[ 0.189E-03, 0.101E-02] d Energy = 0.6206482E-03-0.231E-04 d Force =-0.7032735E+00[-0.703E+00,-0.703E+00] d Ewald =-0.8976933E+00 0.194E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.1188023E-03 (-0.1145142E-02) number of electron 560.0000044 magnetization augmentation part 35.0664949 magnetization free energy = -0.677550818149E+03 energy without entropy= -0.677550818149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1912979E-04 (-0.2503094E-04) number of electron 560.0000044 magnetization augmentation part 35.0662402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 1.0341 free energy = -0.677550837279E+03 energy without entropy= -0.677550837279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1396336E-05 (-0.6922446E-06) number of electron 560.0000044 magnetization augmentation part 35.0662402 magnetization free energy = -0.677550835882E+03 energy without entropy= -0.677550835882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7281 2 -34.7281 3 -34.5845 4 -34.5845 5 -34.4393 6 -34.4393 7 -34.4393 8 -34.4393 9 -38.0808 10 -38.5780 11 -38.3350 12 -38.3350 13 -38.4626 14 -38.4626 15 -38.4626 16 -38.4626 17 -94.6130 18 -94.6130 19 -94.6130 20 -94.6130 21 -94.5119 22 -94.5119 23 -94.5119 24 -94.5119 25 -93.5490 26 -93.5490 27 -93.0784 28 -93.0784 29 -92.8858 30 -92.8858 31 -92.8858 32 -92.8858 33 -74.2427 34 -74.2427 35 -74.2427 36 -74.2427 37 -74.2790 38 -74.2790 39 -74.2790 40 -74.2790 41 -74.1400 42 -74.1400 43 -74.1400 44 -74.1400 45 -74.1775 46 -74.1775 47 -74.1775 48 -74.1775 49 -74.2213 50 -74.2213 51 -74.2213 52 -74.2213 53 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alpha+bet : -8.3127 Fermi energy: 0.1478831423 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4706 2.00000 2 -27.4706 2.00000 3 -27.3399 2.00000 4 -27.3398 2.00000 5 -27.1890 2.00000 6 -27.1888 2.00000 7 -27.1823 2.00000 8 -27.1820 2.00000 9 -23.1769 2.00000 10 -23.1651 2.00000 11 -23.1092 2.00000 12 -23.1054 2.00000 13 -23.0069 2.00000 14 -23.0011 2.00000 15 -22.9362 2.00000 16 -22.9315 2.00000 17 -19.6614 2.00000 18 -19.6375 2.00000 19 -19.5131 2.00000 20 -19.4679 2.00000 21 -19.4508 2.00000 22 -19.4432 2.00000 23 -19.4130 2.00000 24 -19.3825 2.00000 25 -19.3607 2.00000 26 -19.3568 2.00000 27 -19.3434 2.00000 28 -19.3282 2.00000 29 -19.3127 2.00000 30 -19.3117 2.00000 31 -19.2305 2.00000 32 -19.2289 2.00000 33 -19.1915 2.00000 34 -19.1887 2.00000 35 -19.1769 2.00000 36 -19.1578 2.00000 37 -19.0019 2.00000 38 -18.9493 2.00000 39 -18.9423 2.00000 40 -18.9177 2.00000 41 -18.9055 2.00000 42 -18.9025 2.00000 43 -18.8856 2.00000 44 -18.8650 2.00000 45 -18.8329 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7.6896 0.00000 297 7.7317 0.00000 298 7.8333 0.00000 299 7.9498 0.00000 300 8.0075 0.00000 301 8.0394 0.00000 302 8.0485 0.00000 303 8.0959 0.00000 304 8.1923 0.00000 305 8.2155 0.00000 306 8.2899 0.00000 307 8.3031 0.00000 308 8.3319 0.00000 309 8.3596 0.00000 310 8.3696 0.00000 311 8.4406 0.00000 312 8.4544 0.00000 313 8.4747 0.00000 314 8.5153 0.00000 315 8.5324 0.00000 316 8.5451 0.00000 317 8.5574 0.00000 318 8.5734 0.00000 319 8.5858 0.00000 320 8.5913 0.00000 321 8.6584 0.00000 322 8.6889 0.00000 323 8.8161 0.00000 324 8.8262 0.00000 325 8.8411 0.00000 326 8.8754 0.00000 327 8.9203 0.00000 328 8.9356 0.00000 329 8.9859 0.00000 330 9.0046 0.00000 331 9.0433 0.00000 332 9.0468 0.00000 333 9.0956 0.00000 334 9.1008 0.00000 335 9.2044 0.00000 336 9.2164 0.00000 337 9.2461 0.00000 338 9.2496 0.00000 339 9.3510 0.00000 340 9.3591 0.00000 341 9.3891 0.00000 342 9.4189 0.00000 343 9.4441 0.00000 344 9.4570 0.00000 345 9.4668 0.00000 346 9.4928 0.00000 347 9.5278 0.00000 348 9.5321 0.00000 349 9.5394 0.00000 350 9.5859 0.00000 351 9.5934 0.00000 352 9.6658 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4706 2.00000 2 -27.4706 2.00000 3 -27.3399 2.00000 4 -27.3398 2.00000 5 -27.1889 2.00000 6 -27.1889 2.00000 7 -27.1822 2.00000 8 -27.1821 2.00000 9 -23.1761 2.00000 10 -23.1659 2.00000 11 -23.1101 2.00000 12 -23.1044 2.00000 13 -23.0072 2.00000 14 -23.0007 2.00000 15 -22.9358 2.00000 16 -22.9320 2.00000 17 -19.6608 2.00000 18 -19.6380 2.00000 19 -19.5120 2.00000 20 -19.4694 2.00000 21 -19.4489 2.00000 22 -19.4448 2.00000 23 -19.4086 2.00000 24 -19.3942 2.00000 25 -19.3563 2.00000 26 -19.3487 2.00000 27 -19.3455 2.00000 28 -19.3277 2.00000 29 -19.3141 2.00000 30 -19.3129 2.00000 31 -19.2305 2.00000 32 -19.2295 2.00000 33 -19.1923 2.00000 34 -19.1896 2.00000 35 -19.1728 2.00000 36 -19.1598 2.00000 37 -19.0020 2.00000 38 -18.9499 2.00000 39 -18.9443 2.00000 40 -18.9180 2.00000 41 -18.9081 2.00000 42 -18.8980 2.00000 43 -18.8884 2.00000 44 -18.8677 2.00000 45 -18.8350 2.00000 46 -18.8202 2.00000 47 -18.8098 2.00000 48 -18.7928 2.00000 49 -18.7786 2.00000 50 -18.7726 2.00000 51 -18.7568 2.00000 52 -18.7494 2.00000 53 -18.7132 2.00000 54 -18.7083 2.00000 55 -18.6976 2.00000 56 -18.6910 2.00000 57 -18.6686 2.00000 58 -18.6658 2.00000 59 -18.6390 2.00000 60 -18.6207 2.00000 61 -18.6134 2.00000 62 -18.5886 2.00000 63 -13.2550 2.00000 64 -13.2540 2.00000 65 -12.7369 2.00000 66 -12.7348 2.00000 67 -12.6908 2.00000 68 -12.6879 2.00000 69 -12.5699 2.00000 70 -12.5670 2.00000 71 -11.0142 2.00000 72 -11.0136 2.00000 73 -10.9992 2.00000 74 -10.9968 2.00000 75 -10.9596 2.00000 76 -10.9593 2.00000 77 -10.8833 2.00000 78 -10.8820 2.00000 79 -10.8589 2.00000 80 -10.8570 2.00000 81 -10.8508 2.00000 82 -10.8500 2.00000 83 -10.7859 2.00000 84 -10.7792 2.00000 85 -10.7562 2.00000 86 -10.7526 2.00000 87 -10.7221 2.00000 88 -10.7209 2.00000 89 -10.7097 2.00000 90 -10.7063 2.00000 91 -10.6983 2.00000 92 -10.6962 2.00000 93 -10.6765 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0.005295 0.007025 0.002906 12.98967 0.00000 7.67116 0.001100 0.000000 0.016242 5.69002 0.00000 1.66852 -0.001100 0.000000 -0.016242 12.06872 0.00000 8.97644 -0.002235 0.000000 -0.013908 6.61097 0.00000 0.36323 0.002235 0.000000 0.013908 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9284338438 eV energy without entropy= -690.9284338438 energy(sigma->0) = -690.92843384 d Force = 0.3045602E-04[ 0.169E-04, 0.440E-04] d Energy = 0.3546985E-04-0.501E-05 d Force =-0.1640862E+00[-0.164E+00,-0.164E+00] d Ewald =-0.2094549E+00 0.454E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.9399880E-03 (-0.4944874E-02) number of electron 560.0000044 magnetization augmentation part 35.0666658 magnetization free energy = -0.677551777267E+03 energy without entropy= -0.677551777267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.8743692E-04 (-0.1189888E-03) number of electron 560.0000044 magnetization augmentation part 35.0655353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 1.2529 free energy = -0.677551864704E+03 energy without entropy= -0.677551864704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1265689E-04 (-0.5709791E-05) number of electron 560.0000044 magnetization augmentation part 35.0646697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 1.0348 2.1045 free energy = -0.677551852047E+03 energy without entropy= -0.677551852047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6048 total energy-change (2. order) :-0.5908078E-06 (-0.1782672E-05) number of electron 560.0000044 magnetization augmentation part 35.0646697 magnetization free energy = -0.677551852638E+03 energy without entropy= -0.677551852638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7281 2 -34.7281 3 -34.5847 4 -34.5847 5 -34.4394 6 -34.4394 7 -34.4394 8 -34.4394 9 -38.0782 10 -38.5789 11 -38.3352 12 -38.3352 13 -38.4634 14 -38.4633 15 -38.4634 16 -38.4633 17 -94.6161 18 -94.6161 19 -94.6161 20 -94.6161 21 -94.5110 22 -94.5110 23 -94.5110 24 -94.5110 25 -93.5493 26 -93.5493 27 -93.0798 28 -93.0798 29 -92.8851 30 -92.8851 31 -92.8851 32 -92.8851 33 -74.2425 34 -74.2425 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-0.006518 -0.001576 -0.002067 22.15371 3.16091 2.76629 0.001765 -0.006879 0.000366 15.96136 3.16091 6.66554 -0.001765 -0.006879 -0.000366 6.24379 4.72166 6.61957 -0.001765 0.006879 -0.000366 12.43614 4.72166 2.72032 0.001765 0.006879 0.000366 12.99005 0.00000 7.67220 0.001133 -0.000000 0.016194 5.68988 0.00000 1.66769 -0.001133 -0.000000 -0.016194 12.06879 0.00000 8.97723 -0.001426 -0.000000 -0.005835 6.61114 0.00000 0.36266 0.001426 -0.000000 0.005835 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9288524468 eV energy without entropy= -690.9288524468 energy(sigma->0) = -690.92885245 d Force = 0.4057441E-03[ 0.244E-03, 0.567E-03] d Energy = 0.4186029E-03-0.129E-04 d Force = 0.9466040E+00[ 0.945E+00, 0.948E+00] d Ewald = 0.6199511E+00 0.327E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000419 1 .order -0.000409 -0.000573 -0.000245 (g-gl).g = 0.167E-02 g.g = 0.198E-02 gl.gl = 0.262E-02 g(Force) = 0.196E-02 g(Stress)= 0.161E-04 ortho = 0.158E-03 gamma = 0.63754 trial = 0.27542 opt step = 0.48166 (harmonic = 0.48166) maximal distance =0.00212427 next E = -690.928935 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) :-0.5118951E-03 (-0.2799164E-02) number of electron 560.0000043 magnetization augmentation part 35.0652401 magnetization free energy = -0.677552363942E+03 energy without entropy= -0.677552363942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5182854E-04 (-0.6913332E-04) number of electron 560.0000043 magnetization augmentation part 35.0644591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 1.2427 free energy = -0.677552415770E+03 energy without entropy= -0.677552415770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) : 0.7379553E-05 (-0.2998770E-05) number of electron 560.0000043 magnetization augmentation part 35.0644591 magnetization free energy = -0.677552408391E+03 energy without entropy= -0.677552408391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7282 2 -34.7282 3 -34.5850 4 -34.5850 5 -34.4395 6 -34.4395 7 -34.4395 8 -34.4395 9 -38.0765 10 -38.5799 11 -38.3353 12 -38.3353 13 -38.4640 14 -38.4640 15 -38.4640 16 -38.4640 17 -94.6169 18 -94.6169 19 -94.6169 20 -94.6169 21 -94.5112 22 -94.5112 23 -94.5112 24 -94.5112 25 -93.5497 26 -93.5497 27 -93.0810 28 -93.0810 29 -92.8849 30 -92.8849 31 -92.8849 32 -92.8849 33 -74.2427 34 -74.2427 35 -74.2427 36 -74.2427 37 -74.2854 38 -74.2854 39 -74.2854 40 -74.2854 41 -74.1423 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-37.8985 124 -37.8985 125 -37.8985 126 -37.8985 127 -38.1584 128 -38.1584 129 -38.2395 130 -38.2395 E-fermi : 0.1404 XC(G=0): -8.9174 alpha+bet : -8.3121 Fermi energy: 0.1404296803 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4708 2.00000 2 -27.4707 2.00000 3 -27.3404 2.00000 4 -27.3403 2.00000 5 -27.1891 2.00000 6 -27.1890 2.00000 7 -27.1824 2.00000 8 -27.1822 2.00000 9 -23.1682 2.00000 10 -23.1563 2.00000 11 -23.1002 2.00000 12 -23.0965 2.00000 13 -23.0076 2.00000 14 -23.0018 2.00000 15 -22.9368 2.00000 16 -22.9321 2.00000 17 -19.6599 2.00000 18 -19.6361 2.00000 19 -19.5112 2.00000 20 -19.4660 2.00000 21 -19.4505 2.00000 22 -19.4426 2.00000 23 -19.4169 2.00000 24 -19.3878 2.00000 25 -19.3604 2.00000 26 -19.3566 2.00000 27 -19.3429 2.00000 28 -19.3298 2.00000 29 -19.3141 2.00000 30 -19.3120 2.00000 31 -19.2309 2.00000 32 -19.2291 2.00000 33 -19.1917 2.00000 34 -19.1901 2.00000 35 -19.1813 2.00000 36 -19.1615 2.00000 37 -18.9960 2.00000 38 -18.9436 2.00000 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8.02847 2.61019 8.82450 -0.010754 0.007143 0.011071 10.65165 2.61019 0.51555 0.010754 0.007143 -0.011071 20.87467 5.97959 1.82337 -0.001981 0.000134 0.001973 17.24077 5.97959 7.60863 0.001981 0.000134 -0.001973 7.52310 1.90304 7.56265 0.001981 -0.000134 -0.001973 11.15701 1.90304 1.77740 -0.001981 -0.000134 0.001973 20.06480 2.54156 5.26401 -0.007599 0.007422 0.001866 18.05064 2.54156 4.16799 0.007599 0.007422 -0.001866 8.33298 5.34106 4.12202 0.007599 -0.007422 -0.001866 10.34714 5.34106 5.21803 -0.007599 -0.007422 0.001866 20.10415 1.67353 6.58060 0.002888 0.005121 -0.024516 18.01129 1.67353 2.85140 -0.002888 0.005121 0.024516 8.29363 6.20909 2.80543 -0.002888 -0.005121 0.024516 10.38648 6.20909 6.53463 0.002888 -0.005121 -0.024516 3.64703 1.96611 3.04620 -0.007414 0.004821 -0.002258 15.03309 1.96611 6.29386 0.007414 0.004821 0.002258 24.75075 5.91652 6.33983 0.007414 -0.004821 0.002258 13.36469 5.91652 3.09217 -0.007414 -0.004821 -0.002258 22.15399 3.16091 2.76626 -0.000790 -0.006774 -0.001456 15.96145 3.16091 6.66574 0.000790 -0.006774 0.001456 6.24379 4.72171 6.61977 0.000790 0.006774 0.001456 12.43633 4.72171 2.72028 -0.000790 0.006774 -0.001456 12.99035 0.00000 7.67299 0.001590 -0.000000 0.016152 5.68977 0.00000 1.66706 -0.001590 -0.000000 -0.016152 12.06885 0.00000 8.97782 -0.000672 -0.000000 0.000066 6.61127 0.00000 0.36223 0.000672 -0.000000 -0.000066 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9289601343 eV energy without entropy= -690.9289601343 energy(sigma->0) = -690.92896013 d Force = 0.9832955E-04[ 0.138E-04, 0.183E-03] d Energy = 0.1076875E-03-0.936E-05 d Force = 0.7072372E+00[ 0.707E+00, 0.708E+00] d Ewald = 0.4626411E+00 0.245E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.4393969E-03 (-0.3427208E-02) number of electron 560.0000042 magnetization augmentation part 35.0640691 magnetization free energy = -0.677552855167E+03 energy without entropy= -0.677552855167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5625516E-04 (-0.7654926E-04) number of electron 560.0000042 magnetization augmentation part 35.0643149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 1.0445 free energy = -0.677552911423E+03 energy without entropy= -0.677552911423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.5892769E-05 (-0.3009630E-05) number of electron 560.0000042 magnetization augmentation part 35.0643149 magnetization free energy = -0.677552905530E+03 energy without entropy= -0.677552905530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7278 2 -34.7278 3 -34.5843 4 -34.5843 5 -34.4391 6 -34.4391 7 -34.4391 8 -34.4391 9 -38.0774 10 -38.5795 11 -38.3352 12 -38.3352 13 -38.4640 14 -38.4640 15 -38.4640 16 -38.4640 17 -94.6179 18 -94.6179 19 -94.6179 20 -94.6179 21 -94.5105 22 -94.5105 23 -94.5105 24 -94.5105 25 -93.5490 26 -93.5490 27 -93.0819 28 -93.0819 29 -92.8844 30 -92.8844 31 -92.8844 32 -92.8844 33 -74.2434 34 -74.2434 35 -74.2434 36 -74.2434 37 -74.2868 38 -74.2868 39 -74.2868 40 -74.2868 41 -74.1431 42 -74.1431 43 -74.1431 44 -74.1431 45 -74.1769 46 -74.1769 47 -74.1769 48 -74.1769 49 -74.2211 50 -74.2211 51 -74.2211 52 -74.2211 53 -74.1720 54 -74.1720 55 -74.1720 56 -74.1720 57 -74.2808 58 -74.2808 59 -74.2808 60 -74.2808 61 -73.8781 62 -73.8781 63 -73.8781 64 -73.8781 65 -74.7035 66 -74.7035 67 -74.0110 68 -74.0110 69 -74.6074 70 -74.6074 71 -74.6074 72 -74.6074 73 -74.5005 74 -74.5005 75 -74.5005 76 -74.5005 77 -74.8520 78 -74.8520 79 -74.8520 80 -74.8520 81 -74.6250 82 -74.6250 83 -74.6250 84 -74.6250 85 -74.6268 86 -74.6268 87 -38.2033 88 -38.2033 89 -38.5854 90 -38.5854 91 -37.3157 92 -37.3157 93 -38.0507 94 -38.0507 95 -37.7316 96 -37.7318 97 -37.7316 98 -37.7318 99 -38.1321 100 -38.1320 101 -38.1321 102 -38.1320 103 -38.0426 104 -38.0427 105 -38.0426 106 -38.0427 107 -37.8934 108 -37.8933 109 -37.8934 110 -37.8933 111 -38.3783 112 -38.3784 113 -38.3783 114 -38.3784 115 -38.4477 116 -38.4477 117 -38.4477 118 -38.4477 119 -38.1398 120 -38.1397 121 -38.1398 122 -38.1397 123 -37.8978 124 -37.8977 125 -37.8978 126 -37.8977 127 -38.1589 128 -38.1589 129 -38.2417 130 -38.2417 E-fermi : 0.1400 XC(G=0): -8.9173 alpha+bet : -8.3121 Fermi energy: 0.1399726716 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4704 2.00000 2 -27.4704 2.00000 3 -27.3398 2.00000 4 -27.3397 2.00000 5 -27.1887 2.00000 6 -27.1886 2.00000 7 -27.1820 2.00000 8 -27.1818 2.00000 9 -23.1665 2.00000 10 -23.1547 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2.00000 211 -2.1005 2.00000 212 -2.0212 2.00000 213 -2.0041 2.00000 214 -1.9241 2.00000 215 -1.9218 2.00000 216 -1.8859 2.00000 217 -1.8372 2.00000 218 -1.7406 2.00000 219 -1.7047 2.00000 220 -1.6806 2.00000 221 -1.6728 2.00000 222 -1.6295 2.00000 223 -1.4913 2.00000 224 -1.4905 2.00000 225 -1.4699 2.00000 226 -1.4438 2.00000 227 -1.3973 2.00000 228 -1.3612 2.00000 229 -1.3577 2.00000 230 -1.3502 2.00000 231 -1.3282 2.00000 232 -1.2697 2.00000 233 -1.2641 2.00000 234 -1.2331 2.00000 235 -1.1200 2.00000 236 -1.0789 2.00000 237 -1.0300 2.00000 238 -1.0275 2.00000 239 -0.9893 2.00000 240 -0.9492 2.00000 241 -0.9150 2.00000 242 -0.9147 2.00000 243 -0.8829 2.00000 244 -0.8754 2.00000 245 -0.8610 2.00000 246 -0.8187 2.00000 247 -0.7940 2.00000 248 -0.7588 2.00000 249 -0.7577 2.00000 250 -0.7491 2.00000 251 -0.7491 2.00000 252 -0.7476 2.00000 253 -0.7320 2.00000 254 -0.7059 2.00000 255 -0.6838 2.00000 256 -0.6553 2.00000 257 -0.6529 2.00000 258 -0.6363 2.00000 259 -0.6285 2.00000 260 -0.6134 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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 -14.752 0.271 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.271 -2.240 0.000 -0.002 -0.003 0.000 -0.002 -0.003 0.000 0.000 -16.587 -0.000 -0.000 -16.346 -0.000 -0.000 -0.001 -0.002 -0.000 -16.592 0.003 -0.000 -16.351 0.002 -0.002 -0.003 -0.000 0.003 -16.591 -0.000 0.002 -16.350 0.000 0.000 -16.346 -0.000 -0.000 -16.101 -0.000 -0.000 -0.001 -0.002 -0.000 -16.351 0.002 -0.000 -16.106 0.002 -0.002 -0.003 -0.000 0.002 -16.350 -0.000 0.002 -16.105 -0.000 -0.000 -0.003 0.000 0.000 -0.003 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 -0.002 0.002 -0.000 -0.002 0.001 0.002 0.001 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.022 -0.045 0.000 0.022 0.045 0.000 0.000 0.001 -0.001 0.001 -0.005 0.260 0.000 0.095 0.057 0.000 -0.081 -0.032 0.000 0.000 0.001 0.001 -0.005 0.000 0.000 3.838 0.000 0.000 -1.792 0.000 0.000 0.052 0.006 0.000 0.000 0.000 -0.022 0.095 0.000 3.482 0.072 0.000 -1.502 -0.048 0.000 0.000 0.040 -0.012 -0.002 -0.045 0.057 0.000 0.072 3.406 0.000 -0.048 -1.414 0.000 0.000 -0.028 -0.006 -0.007 0.000 0.000 -1.792 0.000 0.000 1.759 0.000 0.000 -0.041 -0.004 0.000 0.000 0.000 0.022 -0.081 0.000 -1.502 -0.048 0.000 1.531 0.025 0.000 0.000 -0.033 0.015 0.002 0.045 -0.032 0.000 -0.048 -1.414 0.000 0.025 1.433 0.000 0.000 0.022 0.007 0.010 0.000 0.000 0.052 0.000 0.000 -0.041 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.004 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 0.001 0.000 0.040 -0.028 0.000 -0.033 0.022 0.000 0.000 0.008 0.002 -0.001 -0.001 0.001 0.000 -0.012 -0.006 0.000 0.015 0.007 0.000 0.000 0.002 0.003 0.000 0.001 -0.005 0.000 -0.002 -0.007 0.000 0.002 0.010 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3145476 Edisp (eV): -13.37640 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.27062 1218.27062 1218.27062 Ewald -5755.68802 -8520.92927 -7607.85336 -0.00000 0.00000 422.54926 Hartree 5537.73728 3659.34062 4220.48074 0.00004 -0.00004 233.60817 E(xc) -2512.61530 -2516.48126 -2515.06491 0.00025 0.00002 1.61146 Local -8135.34065 -3686.39126 -5004.22847 0.00182 0.00009 -600.43374 n-local -694.29969 -701.30860 -696.20152 0.00477 0.00022 -1.41297 augment 156.46831 168.29945 157.10985 -0.00050 0.00018 -3.24440 Kinetic 10198.99203 10393.49906 10241.32966 0.00334 -0.00050 -53.00644 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.62902 -14.46466 -13.82217 -0.00000 0.00000 0.27408 ------------------------------------------------------------------------------------- Total -0.10444 -0.16531 0.02043 0.00000 0.00000 -0.05457 in kB -0.11806 -0.18687 0.02310 0.00000 0.00000 -0.06169 external pressure = -0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.36 direct lattice vectors reciprocal lattice vectors 19.435075404 0.000000000 0.091734345 0.051433537 -0.063431606 0.004200509 9.717537702 7.882505791 0.045867172 0.000000000 0.126863212 0.000000000 -0.755299222 0.000000000 9.248333220 -0.000510170 0.000000000 0.108085927 length of vectors 19.435291898 12.512655207 9.279124111 0.081771765 0.126863212 0.108087131 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9293037405 eV energy without entropy= -690.9293037405 energy(sigma->0) = -690.92930374 d Force = 0.3327672E-03[ 0.274E-03, 0.392E-03] d Energy = 0.3436062E-03-0.108E-04 d Force = 0.1926796E+00[ 0.192E+00, 0.193E+00] d Ewald = 0.1981322E+00-0.545E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000344 1 .order -0.000340 -0.000401 -0.000279 (g-gl).g = 0.128E-02 g.g = 0.123E-02 gl.gl = 0.198E-02 g(Force) = 0.119E-02 g(Stress)= 0.362E-04 ortho = 0.556E-04 gamma = 0.64760 trial = 0.31667 opt step = 1.04155 (harmonic = 1.04155) maximal distance =0.00420667 next E = -690.929620 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3929660E-03 (-0.1795585E-01) number of electron 560.0000038 magnetization augmentation part 35.0645154 magnetization free energy = -0.677553304389E+03 energy without entropy= -0.677553304389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2896313E-03 (-0.3990654E-03) number of electron 560.0000038 magnetization augmentation part 35.0647910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 1.0453 free energy = -0.677553594020E+03 energy without entropy= -0.677553594020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3141555E-04 (-0.1702010E-04) number of electron 560.0000038 magnetization augmentation part 35.0645935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 1.0836 1.8613 free energy = -0.677553562604E+03 energy without entropy= -0.677553562604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2526423E-05 (-0.7055376E-05) number of electron 560.0000038 magnetization augmentation part 35.0645935 magnetization free energy = -0.677553560078E+03 energy without entropy= -0.677553560078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7276 2 -34.7276 3 -34.5829 4 -34.5829 5 -34.4392 6 -34.4392 7 -34.4392 8 -34.4392 9 -38.0836 10 -38.5763 11 -38.3350 12 -38.3350 13 -38.4635 14 -38.4635 15 -38.4635 16 -38.4635 17 -94.6222 18 -94.6222 19 -94.6222 20 -94.6222 21 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0.004447 -0.009447 0.002330 24.74941 5.91615 6.33979 0.004447 0.009447 0.002330 13.36410 5.91615 3.09155 -0.004447 0.009447 -0.002330 22.15314 3.16036 2.76530 -0.001052 -0.005095 -0.001892 15.96037 3.16036 6.66604 0.001052 -0.005095 0.001892 6.24311 4.72188 6.62042 0.001052 0.005095 0.001892 12.43588 4.72188 2.71968 -0.001052 0.005095 -0.001892 12.99013 0.00000 7.67607 0.003589 0.000000 0.012642 5.68886 0.00000 1.66404 -0.003589 0.000000 -0.012642 12.06777 0.00000 8.97952 -0.001388 0.000000 0.027268 6.61123 0.00000 0.36058 0.001388 0.000000 -0.027268 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9296046521 eV energy without entropy= -690.9296046521 energy(sigma->0) = -690.92960465 d Force = 0.2772405E-03[-0.719E-04, 0.626E-03] d Energy = 0.3009116E-03-0.237E-04 d Force = 0.4382432E+00[ 0.436E+00, 0.440E+00] d Ewald = 0.4507062E+00-0.125E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.2567051E-03 (-0.8367120E-03) number of electron 560.0000037 magnetization augmentation part 35.0643838 magnetization free energy = -0.677553819309E+03 energy without entropy= -0.677553819309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1337603E-04 (-0.1816431E-04) number of electron 560.0000037 magnetization augmentation part 35.0644698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.677553832685E+03 energy without entropy= -0.677553832685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4815302E-06 (-0.5336526E-06) number of electron 560.0000037 magnetization augmentation part 35.0644698 magnetization free energy = -0.677553832204E+03 energy without entropy= -0.677553832204E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7276 2 -34.7276 3 -34.5824 4 -34.5824 5 -34.4390 6 -34.4390 7 -34.4390 8 -34.4390 9 -38.0845 10 -38.5754 11 -38.3352 12 -38.3352 13 -38.4636 14 -38.4636 15 -38.4636 16 -38.4636 17 -94.6218 18 -94.6218 19 -94.6218 20 -94.6218 21 -94.5077 22 -94.5077 23 -94.5077 24 -94.5077 25 -93.5466 26 -93.5466 27 -93.0840 28 -93.0840 29 -92.8840 30 -92.8840 31 -92.8840 32 -92.8840 33 -74.2439 34 -74.2439 35 -74.2439 36 -74.2439 37 -74.2903 38 -74.2903 39 -74.2903 40 -74.2903 41 -74.1461 42 -74.1461 43 -74.1461 44 -74.1461 45 -74.1821 46 -74.1821 47 -74.1821 48 -74.1821 49 -74.2151 50 -74.2151 51 -74.2151 52 -74.2151 53 -74.1704 54 -74.1704 55 -74.1704 56 -74.1704 57 -74.2796 58 -74.2796 59 -74.2796 60 -74.2796 61 -73.8773 62 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occupation 1 -27.4702 2.00000 2 -27.4702 2.00000 3 -27.3378 2.00000 4 -27.3377 2.00000 5 -27.1886 2.00000 6 -27.1884 2.00000 7 -27.1819 2.00000 8 -27.1817 2.00000 9 -23.1644 2.00000 10 -23.1525 2.00000 11 -23.0962 2.00000 12 -23.0923 2.00000 13 -23.0092 2.00000 14 -23.0034 2.00000 15 -22.9386 2.00000 16 -22.9339 2.00000 17 -19.6642 2.00000 18 -19.6405 2.00000 19 -19.5142 2.00000 20 -19.4691 2.00000 21 -19.4499 2.00000 22 -19.4420 2.00000 23 -19.4168 2.00000 24 -19.3867 2.00000 25 -19.3611 2.00000 26 -19.3610 2.00000 27 -19.3426 2.00000 28 -19.3336 2.00000 29 -19.3173 2.00000 30 -19.3159 2.00000 31 -19.2297 2.00000 32 -19.2283 2.00000 33 -19.1909 2.00000 34 -19.1894 2.00000 35 -19.1811 2.00000 36 -19.1609 2.00000 37 -18.9992 2.00000 38 -18.9453 2.00000 39 -18.9374 2.00000 40 -18.9125 2.00000 41 -18.9020 2.00000 42 -18.9004 2.00000 43 -18.8853 2.00000 44 -18.8607 2.00000 45 -18.8318 2.00000 46 -18.8140 2.00000 47 -18.8104 2.00000 48 -18.8045 2.00000 49 -18.7741 2.00000 50 -18.7734 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0.254E-12 -.375E-12 0.426E-13 0.320E-13 0.511E-14 0.124E-13 -.122E-10 -.113E-10 -.712E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28087 0.00000 4.04690 0.002214 -0.000000 -0.004068 5.39804 0.00000 5.29323 -0.002214 0.000000 0.004068 2.99856 0.00000 8.53961 0.001043 0.000000 0.000432 15.68034 0.00000 0.80052 -0.001043 0.000000 -0.000432 22.58846 4.96123 7.92149 0.000018 0.002216 -0.002423 15.52490 4.96123 1.50981 -0.000018 0.002216 0.002423 5.80767 2.92094 1.46422 -0.000018 -0.002216 0.002423 12.87124 2.92094 7.87590 0.000018 -0.002216 -0.002423 9.33945 0.00000 4.67006 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48084 3.94108 4.64727 0.000000 0.000000 0.000000 14.19807 3.94108 4.69286 0.000000 0.000000 0.000000 19.27473 3.99788 2.40515 -0.000046 -0.004461 -0.005068 18.83863 3.99788 7.02615 0.000046 -0.004461 0.005068 9.12140 3.88428 6.98056 0.000046 0.004461 0.005068 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-0.002430 0.003355 0.001557 17.29378 2.84336 7.83534 0.002430 0.003355 -0.001557 7.57655 5.03880 7.78975 0.002430 -0.003355 -0.001557 11.10235 5.03880 1.55038 -0.002430 -0.003355 0.001557 22.43251 5.32179 4.98209 -0.044622 -0.002726 -0.003176 15.68084 5.32179 4.44921 0.044622 -0.002726 0.003176 5.96362 2.56038 4.40362 0.044622 0.002726 0.003176 12.71529 2.56038 4.93651 -0.044622 0.002726 -0.003176 3.36934 2.67413 0.10104 0.031621 0.003703 -0.001590 15.30956 2.67413 9.23908 -0.031621 0.003703 0.001590 25.02679 5.20803 9.28467 -0.031621 -0.003703 0.001590 13.08657 5.20803 0.14663 0.031621 -0.003703 -0.001590 0.66987 0.00000 1.97416 -0.013360 0.000000 -0.029216 18.00904 0.00000 7.36596 0.013360 0.000000 0.029216 9.80367 0.00000 6.63459 -0.009689 0.000000 -0.008561 8.87524 0.00000 2.70553 0.009689 0.000000 0.008561 3.46581 2.74522 6.00545 -0.002258 -0.002500 0.001475 15.21309 2.74522 3.33467 0.002258 -0.002500 -0.001475 24.93032 5.13694 3.38026 0.002258 0.002500 -0.001475 13.18304 5.13694 6.05104 -0.002258 0.002500 0.001475 20.03622 5.64694 1.41246 -0.013826 -0.005399 -0.007514 18.07714 5.64694 8.01884 0.013826 -0.005399 0.007514 8.35991 2.23522 7.97326 0.013826 0.005399 0.007514 10.31899 2.23522 1.36687 -0.013826 0.005399 -0.007514 19.56908 2.32509 6.08180 -0.011054 0.013789 -0.001989 18.54427 2.32509 3.34951 0.011054 0.013789 0.001989 8.82705 5.55707 3.30392 0.011054 -0.013789 0.001989 9.85186 5.55707 6.03621 -0.011054 -0.013789 -0.001989 3.57125 2.94907 3.12732 0.002205 0.008332 0.006142 15.10765 2.94907 6.21281 -0.002205 0.008332 -0.006142 24.82488 4.93309 6.25840 -0.002205 -0.008332 -0.006142 13.28848 4.93309 3.17291 0.002205 -0.008332 0.006142 12.05095 0.00000 7.99834 -0.001078 0.000000 -0.019241 6.62796 0.00000 1.34178 0.001078 -0.000000 0.019241 1.62668 0.00000 2.19590 0.016728 -0.000000 0.007979 17.05223 0.00000 7.14423 -0.016728 0.000000 -0.007979 0.19364 0.00000 2.82095 -0.010104 -0.000000 0.016473 18.48527 0.00000 6.51917 0.010104 0.000000 -0.016473 10.66754 0.00000 7.12122 0.035589 -0.000000 0.003249 8.01136 0.00000 2.21890 -0.035589 0.000000 -0.003249 9.11161 0.00000 7.31372 -0.007360 -0.000000 -0.000478 9.56729 0.00000 2.02640 0.007360 0.000000 0.000478 4.10500 2.40775 6.70678 0.000823 0.001031 0.003093 14.57391 2.40775 2.63334 -0.000823 0.001031 -0.003093 24.29113 5.47441 2.67893 -0.000823 -0.001031 -0.003093 13.82222 5.47441 6.75237 0.000823 -0.001031 0.003093 2.96259 1.94299 5.71491 0.001919 0.002639 0.001520 15.71631 1.94299 3.62522 -0.001919 0.002639 -0.001520 25.43354 5.93917 3.67081 -0.001919 -0.002639 -0.001520 12.67982 5.93917 5.76049 0.001919 -0.002639 0.001520 20.36881 5.27219 0.56080 0.004278 0.001529 0.008161 17.74455 5.27219 8.87050 -0.004278 0.001529 -0.008161 8.02732 2.60997 8.82491 -0.004278 -0.001529 -0.008161 10.65158 2.60997 0.51521 0.004278 -0.001529 0.008161 20.87262 5.98023 1.82335 0.005063 0.000701 0.003424 17.24073 5.98023 7.60796 -0.005063 0.000701 -0.003424 7.52351 1.90193 7.56237 -0.005063 -0.000701 -0.003424 11.15540 1.90193 1.77776 0.005063 -0.000701 0.003424 20.06220 2.54444 5.26204 0.001224 0.010089 -0.009988 18.05115 2.54444 4.16927 -0.001224 0.010089 0.009988 8.33393 5.33772 4.12368 -0.001224 -0.010089 0.009988 10.34498 5.33772 5.21645 0.001224 -0.010089 -0.009988 20.10486 1.67290 6.57542 0.016059 -0.010835 -0.011256 18.00850 1.67290 2.85588 -0.016059 -0.010835 0.011256 8.29127 6.20926 2.81029 -0.016059 0.010835 0.011256 10.38763 6.20926 6.52984 0.016059 0.010835 -0.011256 3.64682 1.96605 3.04588 -0.003821 -0.009641 -0.002061 15.03209 1.96605 6.29425 0.003821 -0.009641 0.002061 24.74932 5.91611 6.33984 0.003821 0.009641 0.002061 13.36404 5.91611 3.09147 -0.003821 0.009641 -0.002061 22.15308 3.16024 2.76519 -0.000250 -0.004648 -0.001500 15.96027 3.16024 6.66612 0.000250 -0.004648 0.001500 6.24305 4.72192 6.62053 0.000250 0.004648 0.001500 12.43586 4.72192 2.71960 -0.000250 0.004648 -0.001500 12.99018 0.00000 7.67662 0.005352 -0.000000 0.011322 5.68873 0.00000 1.66350 -0.005352 0.000000 -0.011322 12.06765 0.00000 8.97989 -0.001904 0.000000 0.024363 6.61125 0.00000 0.36023 0.001904 0.000000 -0.024363 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9297880932 eV energy without entropy= -690.9297880932 energy(sigma->0) = -690.92978809 d Force = 0.1815979E-03[ 0.179E-03, 0.185E-03] d Energy = 0.1834411E-03-0.184E-05 d Force =-0.1465142E+00[-0.147E+00,-0.147E+00] d Ewald =-0.1137505E+00-0.328E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000183 1 .order -0.000179 -0.000182 -0.000176 (g-gl).g = 0.302E-02 g.g = 0.288E-02 gl.gl = 0.123E-02 g(Force) = 0.285E-02 g(Stress)= 0.306E-04 ortho =-0.124E-03 gamma = 2.45448 trial = 0.07073 opt step = 0.28293 (harmonic = 2.09554) maximal distance =0.00296638 next E = -690.932306 (d E = -0.00270) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.6017509E-03 (-0.7442670E-02) number of electron 560.0000034 magnetization augmentation part 35.0639854 magnetization free energy = -0.677554434436E+03 energy without entropy= -0.677554434436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1125352E-03 (-0.1453178E-03) number of electron 560.0000034 magnetization augmentation part 35.0641960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.677554546971E+03 energy without entropy= -0.677554546971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.5539732E-05 (-0.4822210E-05) number of electron 560.0000034 magnetization augmentation part 35.0641960 magnetization free energy = -0.677554541432E+03 energy without entropy= -0.677554541432E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7272 2 -34.7272 3 -34.5818 4 -34.5818 5 -34.4385 6 -34.4385 7 -34.4385 8 -34.4385 9 -38.0842 10 -38.5750 11 -38.3360 12 -38.3360 13 -38.4637 14 -38.4637 15 -38.4637 16 -38.4637 17 -94.6213 18 -94.6213 19 -94.6213 20 -94.6213 21 -94.5074 22 -94.5074 23 -94.5074 24 -94.5074 25 -93.5463 26 -93.5463 27 -93.0862 28 -93.0862 29 -92.8840 30 -92.8840 31 -92.8840 32 -92.8840 33 -74.2429 34 -74.2429 35 -74.2429 36 -74.2429 37 -74.2913 38 -74.2913 39 -74.2913 40 -74.2913 41 -74.1484 42 -74.1484 43 -74.1484 44 -74.1484 45 -74.1791 46 -74.1791 47 -74.1791 48 -74.1791 49 -74.2147 50 -74.2147 51 -74.2147 52 -74.2147 53 -74.1731 54 -74.1731 55 -74.1731 56 -74.1731 57 -74.2785 58 -74.2785 59 -74.2785 60 -74.2785 61 -73.8748 62 -73.8748 63 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2.00000 102 -8.4071 2.00000 103 -7.8184 2.00000 104 -7.7140 2.00000 105 -7.4669 2.00000 106 -7.4171 2.00000 107 -7.3362 2.00000 108 -7.3197 2.00000 109 -7.3156 2.00000 110 -7.2802 2.00000 111 -7.2191 2.00000 112 -7.2130 2.00000 113 -7.1683 2.00000 114 -7.1610 2.00000 115 -7.1415 2.00000 116 -7.1050 2.00000 117 -7.0842 2.00000 118 -7.0472 2.00000 119 -7.0030 2.00000 120 -6.9839 2.00000 121 -6.9789 2.00000 122 -6.9599 2.00000 123 -6.8385 2.00000 124 -6.8162 2.00000 125 -6.7560 2.00000 126 -6.5510 2.00000 127 -6.5254 2.00000 128 -6.5034 2.00000 129 -6.4952 2.00000 130 -6.4255 2.00000 131 -6.3892 2.00000 132 -6.3805 2.00000 133 -6.3633 2.00000 134 -6.3072 2.00000 135 -6.2405 2.00000 136 -6.1180 2.00000 137 -6.1126 2.00000 138 -6.0168 2.00000 139 -5.9936 2.00000 140 -5.9892 2.00000 141 -5.9782 2.00000 142 -5.8778 2.00000 143 -5.8191 2.00000 144 -5.8130 2.00000 145 -5.7773 2.00000 146 -5.7716 2.00000 147 -5.5612 2.00000 148 -5.5250 2.00000 149 -5.0007 2.00000 150 -4.9969 2.00000 151 -4.6517 2.00000 152 -4.5904 2.00000 153 -4.5709 2.00000 154 -4.5533 2.00000 155 -4.5046 2.00000 156 -4.4841 2.00000 157 -4.4361 2.00000 158 -4.4166 2.00000 159 -4.3761 2.00000 160 -4.2710 2.00000 161 -4.2427 2.00000 162 -4.2394 2.00000 163 -4.2101 2.00000 164 -4.1656 2.00000 165 -4.0976 2.00000 166 -4.0970 2.00000 167 -4.0354 2.00000 168 -3.9797 2.00000 169 -3.5804 2.00000 170 -3.5598 2.00000 171 -3.5531 2.00000 172 -3.4979 2.00000 173 -3.3454 2.00000 174 -3.3406 2.00000 175 -3.3241 2.00000 176 -3.1925 2.00000 177 -3.1856 2.00000 178 -3.1665 2.00000 179 -3.1564 2.00000 180 -3.0173 2.00000 181 -3.0025 2.00000 182 -2.9876 2.00000 183 -2.9796 2.00000 184 -2.9719 2.00000 185 -2.9166 2.00000 186 -2.9023 2.00000 187 -2.8922 2.00000 188 -2.8881 2.00000 189 -2.8696 2.00000 190 -2.8418 2.00000 191 -2.7487 2.00000 192 -2.6979 2.00000 193 -2.6972 2.00000 194 -2.6874 2.00000 195 -2.6714 2.00000 196 -2.6271 2.00000 197 -2.6103 2.00000 198 -2.6049 2.00000 199 -2.5662 2.00000 200 -2.5555 2.00000 201 -2.4886 2.00000 202 -2.4182 2.00000 203 -2.4091 2.00000 204 -2.3387 2.00000 205 -2.3228 2.00000 206 -2.3090 2.00000 207 -2.2783 2.00000 208 -2.2312 2.00000 209 -2.1828 2.00000 210 -2.1549 2.00000 211 -2.0999 2.00000 212 -2.0211 2.00000 213 -2.0045 2.00000 214 -1.9237 2.00000 215 -1.9216 2.00000 216 -1.8862 2.00000 217 -1.8377 2.00000 218 -1.7405 2.00000 219 -1.7053 2.00000 220 -1.6794 2.00000 221 -1.6736 2.00000 222 -1.6279 2.00000 223 -1.4903 2.00000 224 -1.4901 2.00000 225 -1.4697 2.00000 226 -1.4424 2.00000 227 -1.3961 2.00000 228 -1.3608 2.00000 229 -1.3568 2.00000 230 -1.3485 2.00000 231 -1.3259 2.00000 232 -1.2686 2.00000 233 -1.2622 2.00000 234 -1.2319 2.00000 235 -1.1188 2.00000 236 -1.0781 2.00000 237 -1.0299 2.00000 238 -1.0275 2.00000 239 -0.9907 2.00000 240 -0.9494 2.00000 241 -0.9181 2.00000 242 -0.9178 2.00000 243 -0.8855 2.00000 244 -0.8781 2.00000 245 -0.8625 2.00000 246 -0.8205 2.00000 247 -0.7928 2.00000 248 -0.7599 2.00000 249 -0.7580 2.00000 250 -0.7501 2.00000 251 -0.7499 2.00000 252 -0.7483 2.00000 253 -0.7331 2.00000 254 -0.7051 2.00000 255 -0.6838 2.00000 256 -0.6564 2.00000 257 -0.6531 2.00000 258 -0.6377 2.00000 259 -0.6311 2.00000 260 -0.6145 2.00000 261 -0.6055 2.00000 262 -0.6040 2.00000 263 -0.5958 2.00000 264 -0.5873 2.00000 265 -0.5739 2.00000 266 -0.5335 2.00000 267 -0.5128 2.00000 268 -0.5092 2.00000 269 -0.4722 2.00000 270 -0.4678 2.00000 271 -0.4610 2.00000 272 -0.4408 2.00000 273 -0.4406 2.00000 274 -0.3886 2.00000 275 -0.3511 2.00000 276 -0.3320 2.00000 277 -0.3299 2.00000 278 -0.2979 2.00000 279 -0.1184 2.00000 280 -0.1000 2.00000 281 5.1089 0.00000 282 6.2952 0.00000 283 6.4605 0.00000 284 6.8325 0.00000 285 6.8422 0.00000 286 7.0962 0.00000 287 7.0979 0.00000 288 7.2108 0.00000 289 7.3517 0.00000 290 7.4211 0.00000 291 7.5026 0.00000 292 7.5362 0.00000 293 7.5438 0.00000 294 7.6196 0.00000 295 7.6872 0.00000 296 7.6881 0.00000 297 7.7329 0.00000 298 7.8262 0.00000 299 7.9499 0.00000 300 8.0102 0.00000 301 8.0443 0.00000 302 8.0468 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-.124E-13 -.142E-13 -.195E-13 -.983E-11 0.124E-10 -.371E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28101 0.00000 4.04694 0.000490 -0.000000 -0.003436 5.39763 0.00000 5.29324 -0.000490 -0.000000 0.003436 2.99865 0.00000 8.53979 -0.000192 -0.000000 0.001143 15.67999 0.00000 0.80039 0.000192 -0.000000 -0.001143 22.58777 4.96109 7.92144 0.001788 0.002127 -0.001599 15.52513 4.96109 1.50974 -0.001788 0.002127 0.001599 5.80800 2.92084 1.46424 -0.001788 -0.002127 0.001599 12.87064 2.92084 7.87595 0.001788 -0.002127 -0.001599 9.33932 0.00000 4.67009 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.48075 3.94097 4.64734 0.000000 -0.000000 -0.000000 14.19789 3.94097 4.69284 0.000000 -0.000000 -0.000000 19.27464 3.99750 2.40495 -0.002337 -0.001821 -0.007103 18.83826 3.99750 7.02624 0.002337 -0.001821 0.007103 9.12113 3.88443 6.98074 0.002337 0.001821 0.007103 9.55751 3.88443 2.35945 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-0.009160 -0.000000 -0.006887 12.06731 0.00000 8.98100 -0.003645 -0.000000 0.015297 6.61133 0.00000 0.35918 0.003645 -0.000000 -0.015297 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9302302814 eV energy without entropy= -690.9302302814 energy(sigma->0) = -690.93023028 d Force = 0.4506626E-03[ 0.365E-03, 0.536E-03] d Energy = 0.4421883E-03 0.847E-05 d Force =-0.4394058E+00[-0.439E+00,-0.439E+00] d Ewald =-0.3410975E+00-0.983E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.5108392E-03 (-0.2975263E-01) number of electron 560.0000028 magnetization augmentation part 35.0632519 magnetization free energy = -0.677555057811E+03 energy without entropy= -0.677555057811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.4402644E-03 (-0.5751087E-03) number of electron 560.0000028 magnetization augmentation part 35.0636926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 0.9857 free energy = -0.677555498075E+03 energy without entropy= -0.677555498075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7264 total energy-change (2. order) : 0.2252591E-04 (-0.1983926E-04) number of electron 560.0000028 magnetization augmentation part 35.0641553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 1.0232 1.7233 free energy = -0.677555475549E+03 energy without entropy= -0.677555475549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2132350E-05 (-0.9298650E-05) number of electron 560.0000028 magnetization augmentation part 35.0641553 magnetization free energy = -0.677555477682E+03 energy without entropy= -0.677555477682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7259 2 -34.7259 3 -34.5807 4 -34.5807 5 -34.4376 6 -34.4376 7 -34.4376 8 -34.4376 9 -38.0816 10 -38.5750 11 -38.3382 12 -38.3382 13 -38.4638 14 -38.4638 15 -38.4638 16 -38.4638 17 -94.6191 18 -94.6191 19 -94.6191 20 -94.6191 21 -94.5070 22 -94.5070 23 -94.5070 24 -94.5070 25 -93.5465 26 -93.5465 27 -93.0915 28 -93.0915 29 -92.8838 30 -92.8838 31 -92.8838 32 -92.8838 33 -74.2416 34 -74.2416 35 -74.2416 36 -74.2416 37 -74.2909 38 -74.2909 39 -74.2909 40 -74.2909 41 -74.1505 42 -74.1505 43 -74.1505 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-.138E-12 -.849E+02 -.954E-01 0.000E+00 0.807E+01 -.290E-03 0.979E-08 0.121E-03 ----------------------------------------------------------------------------------------------- -.596E-10 -.194E-09 -.153E-09 0.160E-12 -.268E-12 0.455E-12 -.382E-13 -.533E-14 0.107E-13 0.741E-11 -.276E-11 0.213E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28130 0.00000 4.04704 -0.002381 -0.000000 -0.001809 5.39681 0.00000 5.29327 0.002381 -0.000000 0.001809 2.99882 0.00000 8.54017 -0.001919 -0.000000 0.002718 15.67929 0.00000 0.80014 0.001919 -0.000000 -0.002718 22.58638 4.96083 7.92135 0.003821 0.001936 -0.000016 15.52561 4.96083 1.50960 -0.003821 0.001936 0.000016 5.80867 2.92065 1.46428 -0.003821 -0.001936 0.000016 12.86944 2.92065 7.87603 0.003821 -0.001936 -0.000016 9.33905 0.00000 4.67016 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48058 3.94074 4.64750 -0.000000 -0.000000 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15.95940 3.15921 6.66677 -0.007443 0.000171 -0.003486 6.24245 4.72227 6.62146 -0.007443 -0.000171 -0.003486 12.43565 4.72227 2.71886 0.007443 -0.000171 0.003486 12.99062 0.00000 7.68166 0.016490 -0.000000 -0.001249 5.68749 0.00000 1.65866 -0.016490 -0.000000 0.001249 12.06663 0.00000 8.98323 -0.007312 -0.000000 -0.002416 6.61147 0.00000 0.35709 0.007312 -0.000000 0.002416 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9306276410 eV energy without entropy= -690.9306276410 energy(sigma->0) = -690.93062764 d Force = 0.3697471E-03[ 0.890E-05, 0.731E-03] d Energy = 0.3973596E-03-0.276E-04 d Force =-0.8782125E+00[-0.878E+00,-0.879E+00] d Ewald =-0.6814981E+00-0.197E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.4697474E-03 (-0.2972274E-02) number of electron 560.0000027 magnetization augmentation part 35.0640088 magnetization free energy = -0.677555945297E+03 energy without entropy= -0.677555945297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5141223E-04 (-0.6323842E-04) number of electron 560.0000027 magnetization augmentation part 35.0639580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 1.1072 free energy = -0.677555996709E+03 energy without entropy= -0.677555996709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4433532E-05 (-0.2179624E-05) number of electron 560.0000027 magnetization augmentation part 35.0639580 magnetization free energy = -0.677555992275E+03 energy without entropy= -0.677555992275E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7262 2 -34.7262 3 -34.5808 4 -34.5808 5 -34.4373 6 -34.4373 7 -34.4373 8 -34.4373 9 -38.0810 10 -38.5739 11 -38.3388 12 -38.3388 13 -38.4637 14 -38.4637 15 -38.4637 16 -38.4637 17 -94.6186 18 -94.6186 19 -94.6186 20 -94.6186 21 -94.5071 22 -94.5071 23 -94.5071 24 -94.5071 25 -93.5476 26 -93.5476 27 -93.0934 28 -93.0934 29 -92.8835 30 -92.8835 31 -92.8835 32 -92.8835 33 -74.2402 34 -74.2402 35 -74.2402 36 -74.2402 37 -74.2921 38 -74.2921 39 -74.2921 40 -74.2921 41 -74.1483 42 -74.1483 43 -74.1483 44 -74.1483 45 -74.1733 46 -74.1733 47 -74.1733 48 -74.1733 49 -74.2153 50 -74.2153 51 -74.2153 52 -74.2153 53 -74.1767 54 -74.1767 55 -74.1767 56 -74.1767 57 -74.2767 58 -74.2767 59 -74.2767 60 -74.2767 61 -73.8716 62 -73.8716 63 -73.8716 64 -73.8716 65 -74.7046 66 -74.7046 67 -74.0098 68 -74.0098 69 -74.6068 70 -74.6068 71 -74.6068 72 -74.6068 73 -74.4986 74 -74.4986 75 -74.4986 76 -74.4986 77 -74.8529 78 -74.8529 79 -74.8529 80 -74.8529 81 -74.6227 82 -74.6226 83 -74.6227 84 -74.6226 85 -74.6309 86 -74.6309 87 -38.2025 88 -38.2025 89 -38.5896 90 -38.5896 91 -37.3138 92 -37.3138 93 -38.0486 94 -38.0486 95 -37.7254 96 -37.7256 97 -37.7254 98 -37.7256 99 -38.1369 100 -38.1368 101 -38.1369 102 -38.1368 103 -38.0350 104 -38.0351 105 -38.0350 106 -38.0351 107 -37.8903 108 -37.8902 109 -37.8903 110 -37.8902 111 -38.3778 112 -38.3779 113 -38.3778 114 -38.3779 115 -38.4497 116 -38.4496 117 -38.4497 118 -38.4496 119 -38.1376 120 -38.1376 121 -38.1376 122 -38.1376 123 -37.8930 124 -37.8930 125 -37.8930 126 -37.8930 127 -38.1662 128 -38.1662 129 -38.2389 130 -38.2389 E-fermi : 0.1447 XC(G=0): -8.9174 alpha+bet : -8.3125 Fermi energy: 0.1446792357 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4688 2.00000 2 -27.4688 2.00000 3 -27.3363 2.00000 4 -27.3362 2.00000 5 -27.1869 2.00000 6 -27.1867 2.00000 7 -27.1802 2.00000 8 -27.1800 2.00000 9 -23.1700 2.00000 10 -23.1582 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0.002 0.003 0.000 0.001 -0.005 0.000 -0.002 -0.007 0.000 0.002 0.010 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3145730 Edisp (eV): -13.37507 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.33190 1218.33190 1218.33190 Ewald -5758.93754 -8518.08119 -7606.46278 -0.00000 0.00000 421.63054 Hartree 5536.77269 3659.74008 4222.43652 0.00002 -0.00004 233.28669 E(xc) -2512.63884 -2516.47643 -2515.09407 0.00025 0.00002 1.61288 Local -8131.69222 -3688.75506 -5008.21081 0.00186 0.00009 -599.48627 n-local -694.30408 -701.29061 -696.08435 0.00476 0.00018 -1.42936 augment 156.51593 168.23521 157.11582 -0.00042 0.00016 -3.21746 Kinetic 10199.82776 10392.82776 10241.51809 0.00329 -0.00051 -52.54094 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.63487 -14.45261 -13.81789 -0.00000 0.00000 0.27549 ------------------------------------------------------------------------------------- Total 0.24071 0.07906 -0.26757 0.00000 0.00000 0.13157 in kB 0.27211 0.08937 -0.30248 0.00000 0.00000 0.14873 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.29 direct lattice vectors reciprocal lattice vectors 19.434202826 0.000000000 0.090683850 0.051436063 -0.063440715 0.004202743 9.717101413 7.881373930 0.045341925 0.000000000 0.126881431 0.000000000 -0.755771424 0.000000000 9.249650399 -0.000504281 0.000000000 0.108070990 length of vectors 19.434414399 12.511601447 9.280475363 0.081780535 0.126881431 0.108072167 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.64643 8.01899 -0.006557 0.000895 0.001908 8.36046 2.23494 7.97365 -0.006557 -0.000895 0.001908 10.31797 2.23494 1.36668 0.006557 -0.000895 -0.001908 19.57010 2.32734 6.08047 0.001207 -0.002299 -0.006196 18.54254 2.32734 3.35055 -0.001207 -0.002299 0.006196 8.82544 5.55404 3.30521 -0.001207 0.002299 0.006196 9.85300 5.55404 6.03512 0.001207 0.002299 -0.006196 3.57153 2.94875 3.12743 -0.004609 -0.002948 0.002050 15.10690 2.94875 6.21290 0.004609 -0.002948 -0.002050 24.82400 4.93262 6.25824 0.004609 0.002948 -0.002050 13.28863 4.93262 3.17277 -0.004609 0.002948 0.002050 12.05128 0.00000 8.00158 0.003097 -0.000000 0.010309 6.62715 0.00000 1.33875 -0.003097 -0.000000 -0.010309 1.62621 0.00000 2.19595 0.001600 -0.000000 0.000826 17.05222 0.00000 7.14439 -0.001600 -0.000000 -0.000826 0.19333 0.00000 2.82151 -0.005253 -0.000000 -0.001118 18.48510 0.00000 6.51882 0.005253 -0.000000 0.001118 10.67136 0.00000 7.12053 -0.000675 -0.000000 -0.000157 8.00707 0.00000 2.21980 0.000675 -0.000000 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-0.000374 0.012671 -0.008472 18.05304 2.54925 4.17205 0.000374 0.012671 0.008472 8.33594 5.33212 4.12670 0.000374 -0.012671 0.008472 10.34249 5.33212 5.21363 -0.000374 -0.012671 -0.008472 20.10794 1.67148 6.56736 0.009887 -0.005467 -0.011637 18.00470 1.67148 2.86366 -0.009887 -0.005467 0.011637 8.28760 6.20990 2.81832 -0.009887 0.005467 0.011637 10.39083 6.20990 6.52202 0.009887 0.005467 -0.011637 3.64667 1.96556 3.04527 0.001903 -0.003814 0.001578 15.03176 1.96556 6.29507 -0.001903 -0.003814 -0.001578 24.74886 5.91581 6.34041 -0.001903 0.003814 -0.001578 13.36377 5.91581 3.09061 0.001903 0.003814 0.001578 22.15308 3.15903 2.76414 0.003604 0.002084 0.001519 15.95956 3.15903 6.66688 -0.003604 0.002084 -0.001519 6.24246 4.72235 6.62153 -0.003604 -0.002084 -0.001519 12.43597 4.72235 2.71880 0.003604 -0.002084 0.001519 12.99120 0.00000 7.68257 0.009950 -0.000000 -0.000216 5.68723 0.00000 1.65776 -0.009950 -0.000000 0.000216 12.06670 0.00000 8.98378 -0.007984 -0.000000 -0.000087 6.61173 0.00000 0.35656 0.007984 -0.000000 0.000087 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9310628806 eV energy without entropy= -690.9310628806 energy(sigma->0) = -690.93106288 d Force = 0.4220620E-03[ 0.356E-03, 0.488E-03] d Energy = 0.4352395E-03-0.132E-04 d Force =-0.3479340E+00[-0.348E+00,-0.348E+00] d Ewald =-0.3034899E+00-0.444E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000435 1 .order -0.000427 -0.000494 -0.000360 (g-gl).g = 0.177E-02 g.g = 0.252E-02 gl.gl = 0.288E-02 g(Force) = 0.245E-02 g(Stress)= 0.636E-04 ortho =-0.377E-04 gamma = 0.61241 trial = 0.19805 opt step = 0.73270 (harmonic = 0.73270) maximal distance =0.00502012 next E = -690.931541 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.2899393E-03 (-0.2154569E-01) number of electron 560.0000024 magnetization augmentation part 35.0636256 magnetization free energy = -0.677556286648E+03 energy without entropy= -0.677556286648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3566073E-03 (-0.4524535E-03) number of electron 560.0000024 magnetization augmentation part 35.0636383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 1.1081 free energy = -0.677556643255E+03 energy without entropy= -0.677556643255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.3719664E-04 (-0.1765618E-04) number of electron 560.0000024 magnetization augmentation part 35.0637727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 1.0403 2.0062 free energy = -0.677556606059E+03 energy without entropy= -0.677556606059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.2186891E-05 (-0.7527132E-05) number of electron 560.0000024 magnetization augmentation part 35.0637727 magnetization free energy = -0.677556608246E+03 energy without entropy= -0.677556608246E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7289 2 -34.7289 3 -34.5818 4 -34.5818 5 -34.4370 6 -34.4370 7 -34.4370 8 -34.4370 9 -38.0813 10 -38.5700 11 -38.3405 12 -38.3405 13 -38.4621 14 -38.4621 15 -38.4621 16 -38.4621 17 -94.6140 18 -94.6140 19 -94.6140 20 -94.6140 21 -94.5087 22 -94.5086 23 -94.5087 24 -94.5086 25 -93.5520 26 -93.5520 27 -93.0987 28 -93.0987 29 -92.8832 30 -92.8832 31 -92.8832 32 -92.8832 33 -74.2382 34 -74.2382 35 -74.2382 36 -74.2382 37 -74.2915 38 -74.2915 39 -74.2915 40 -74.2915 41 -74.1402 42 -74.1402 43 -74.1402 44 -74.1402 45 -74.1734 46 -74.1734 47 -74.1734 48 -74.1734 49 -74.2167 50 -74.2167 51 -74.2167 52 -74.2167 53 -74.1738 54 -74.1738 55 -74.1738 56 -74.1738 57 -74.2768 58 -74.2768 59 -74.2768 60 -74.2768 61 -73.8734 62 -73.8734 63 -73.8734 64 -73.8734 65 -74.7027 66 -74.7027 67 -74.0081 68 -74.0081 69 -74.6076 70 -74.6076 71 -74.6076 72 -74.6076 73 -74.4991 74 -74.4991 75 -74.4991 76 -74.4991 77 -74.8508 78 -74.8508 79 -74.8508 80 -74.8508 81 -74.6227 82 -74.6227 83 -74.6227 84 -74.6227 85 -74.6331 86 -74.6331 87 -38.1931 88 -38.1931 89 -38.5808 90 -38.5808 91 -37.3023 92 -37.3023 93 -38.0499 94 -38.0499 95 -37.7258 96 -37.7259 97 -37.7258 98 -37.7259 99 -38.1398 100 -38.1397 101 -38.1398 102 -38.1397 103 -38.0440 104 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6.29543 -0.002259 0.013985 -0.003993 24.74996 5.91595 6.34084 -0.002259 -0.013985 -0.003993 13.36441 5.91595 3.09037 0.002259 -0.013985 0.003993 22.15437 3.15853 2.76406 -0.007548 0.007197 -0.004013 15.95999 3.15853 6.66715 0.007548 0.007197 0.004013 6.24247 4.72256 6.62174 0.007548 -0.007197 0.004013 12.43684 4.72256 2.71865 -0.007548 -0.007197 -0.004013 12.99277 0.00000 7.68504 -0.009303 0.000000 0.002497 5.68654 0.00000 1.65535 0.009303 0.000000 -0.002497 12.06689 0.00000 8.98526 -0.010078 0.000000 0.007026 6.61242 0.00000 0.35513 0.010078 0.000000 -0.007026 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9314632579 eV energy without entropy= -690.9314632579 energy(sigma->0) = -690.93146326 d Force = 0.3623635E-03[-0.236E-03, 0.961E-03] d Energy = 0.4003774E-03-0.380E-04 d Force =-0.9431109E+00[-0.946E+00,-0.940E+00] d Ewald =-0.8231395E+00-0.120E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) : 0.3860737E-04 (-0.8350479E-03) number of electron 560.0000025 magnetization augmentation part 35.0638483 magnetization free energy = -0.677556567451E+03 energy without entropy= -0.677556567451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1188629E-04 (-0.1694699E-04) number of electron 560.0000025 magnetization augmentation part 35.0637923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 1.0549 free energy = -0.677556579338E+03 energy without entropy= -0.677556579338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.2074186E-05 (-0.7376784E-06) number of electron 560.0000025 magnetization augmentation part 35.0637923 magnetization free energy = -0.677556577264E+03 energy without entropy= -0.677556577264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7290 2 -34.7290 3 -34.5821 4 -34.5821 5 -34.4370 6 -34.4370 7 -34.4370 8 -34.4370 9 -38.0811 10 -38.5704 11 -38.3405 12 -38.3405 13 -38.4618 14 -38.4618 15 -38.4618 16 -38.4618 17 -94.6151 18 -94.6151 19 -94.6151 20 -94.6151 21 -94.5077 22 -94.5077 23 -94.5077 24 -94.5077 25 -93.5516 26 -93.5516 27 -93.0980 28 -93.0980 29 -92.8834 30 -92.8834 31 -92.8834 32 -92.8834 33 -74.2379 34 -74.2379 35 -74.2379 36 -74.2379 37 -74.2912 38 -74.2912 39 -74.2912 40 -74.2912 41 -74.1409 42 -74.1409 43 -74.1409 44 -74.1409 45 -74.1739 46 -74.1739 47 -74.1739 48 -74.1739 49 -74.2160 50 -74.2160 51 -74.2160 52 -74.2160 53 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alpha+bet : -8.3125 Fermi energy: 0.1465961639 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4715 2.00000 2 -27.4715 2.00000 3 -27.3377 2.00000 4 -27.3376 2.00000 5 -27.1866 2.00000 6 -27.1864 2.00000 7 -27.1799 2.00000 8 -27.1797 2.00000 9 -23.1737 2.00000 10 -23.1618 2.00000 11 -23.1055 2.00000 12 -23.1017 2.00000 13 -23.0016 2.00000 14 -22.9958 2.00000 15 -22.9310 2.00000 16 -22.9263 2.00000 17 -19.6613 2.00000 18 -19.6383 2.00000 19 -19.5083 2.00000 20 -19.4638 2.00000 21 -19.4492 2.00000 22 -19.4416 2.00000 23 -19.4152 2.00000 24 -19.3854 2.00000 25 -19.3603 2.00000 26 -19.3564 2.00000 27 -19.3416 2.00000 28 -19.3334 2.00000 29 -19.3170 2.00000 30 -19.3109 2.00000 31 -19.2318 2.00000 32 -19.2298 2.00000 33 -19.1924 2.00000 34 -19.1904 2.00000 35 -19.1803 2.00000 36 -19.1605 2.00000 37 -18.9980 2.00000 38 -18.9445 2.00000 39 -18.9408 2.00000 40 -18.9162 2.00000 41 -18.9051 2.00000 42 -18.9047 2.00000 43 -18.8922 2.00000 44 -18.8626 2.00000 45 -18.8333 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2.00000 146 -5.7700 2.00000 147 -5.5597 2.00000 148 -5.5236 2.00000 149 -5.0029 2.00000 150 -4.9997 2.00000 151 -4.6560 2.00000 152 -4.5937 2.00000 153 -4.5729 2.00000 154 -4.5562 2.00000 155 -4.5041 2.00000 156 -4.4859 2.00000 157 -4.4450 2.00000 158 -4.4174 2.00000 159 -4.3805 2.00000 160 -4.2755 2.00000 161 -4.2483 2.00000 162 -4.2373 2.00000 163 -4.2154 2.00000 164 -4.1639 2.00000 165 -4.0997 2.00000 166 -4.0991 2.00000 167 -4.0328 2.00000 168 -3.9787 2.00000 169 -3.5808 2.00000 170 -3.5589 2.00000 171 -3.5528 2.00000 172 -3.4958 2.00000 173 -3.3455 2.00000 174 -3.3393 2.00000 175 -3.3213 2.00000 176 -3.1910 2.00000 177 -3.1838 2.00000 178 -3.1666 2.00000 179 -3.1557 2.00000 180 -3.0158 2.00000 181 -3.0015 2.00000 182 -2.9873 2.00000 183 -2.9788 2.00000 184 -2.9703 2.00000 185 -2.9155 2.00000 186 -2.9016 2.00000 187 -2.8920 2.00000 188 -2.8885 2.00000 189 -2.8688 2.00000 190 -2.8400 2.00000 191 -2.7467 2.00000 192 -2.6965 2.00000 193 -2.6957 2.00000 194 -2.6863 2.00000 195 -2.6679 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7.6888 0.00000 297 7.7289 0.00000 298 7.8330 0.00000 299 7.9499 0.00000 300 8.0086 0.00000 301 8.0443 0.00000 302 8.0462 0.00000 303 8.0957 0.00000 304 8.1942 0.00000 305 8.2151 0.00000 306 8.2898 0.00000 307 8.2961 0.00000 308 8.3322 0.00000 309 8.3643 0.00000 310 8.3695 0.00000 311 8.4376 0.00000 312 8.4470 0.00000 313 8.4791 0.00000 314 8.5120 0.00000 315 8.5246 0.00000 316 8.5425 0.00000 317 8.5641 0.00000 318 8.5766 0.00000 319 8.5780 0.00000 320 8.5909 0.00000 321 8.6553 0.00000 322 8.6898 0.00000 323 8.8137 0.00000 324 8.8221 0.00000 325 8.8442 0.00000 326 8.8809 0.00000 327 8.9215 0.00000 328 8.9408 0.00000 329 8.9822 0.00000 330 8.9973 0.00000 331 9.0435 0.00000 332 9.0503 0.00000 333 9.0991 0.00000 334 9.1021 0.00000 335 9.2054 0.00000 336 9.2104 0.00000 337 9.2460 0.00000 338 9.2509 0.00000 339 9.3500 0.00000 340 9.3553 0.00000 341 9.3836 0.00000 342 9.4257 0.00000 343 9.4427 0.00000 344 9.4573 0.00000 345 9.4656 0.00000 346 9.4911 0.00000 347 9.5310 0.00000 348 9.5394 0.00000 349 9.5495 0.00000 350 9.5867 0.00000 351 9.5921 0.00000 352 9.6595 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4715 2.00000 2 -27.4715 2.00000 3 -27.3377 2.00000 4 -27.3376 2.00000 5 -27.1865 2.00000 6 -27.1865 2.00000 7 -27.1799 2.00000 8 -27.1798 2.00000 9 -23.1729 2.00000 10 -23.1627 2.00000 11 -23.1065 2.00000 12 -23.1008 2.00000 13 -23.0019 2.00000 14 -22.9954 2.00000 15 -22.9306 2.00000 16 -22.9268 2.00000 17 -19.6608 2.00000 18 -19.6389 2.00000 19 -19.5072 2.00000 20 -19.4653 2.00000 21 -19.4474 2.00000 22 -19.4432 2.00000 23 -19.4111 2.00000 24 -19.3964 2.00000 25 -19.3558 2.00000 26 -19.3480 2.00000 27 -19.3445 2.00000 28 -19.3330 2.00000 29 -19.3196 2.00000 30 -19.3110 2.00000 31 -19.2318 2.00000 32 -19.2305 2.00000 33 -19.1941 2.00000 34 -19.1910 2.00000 35 -19.1756 2.00000 36 -19.1628 2.00000 37 -18.9979 2.00000 38 -18.9463 2.00000 39 -18.9422 2.00000 40 -18.9140 2.00000 41 -18.9087 2.00000 42 -18.9021 2.00000 43 -18.8933 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-0.005552 -0.006256 -0.003046 12.99246 0.00000 7.68455 -0.005733 0.000000 0.002412 5.68668 0.00000 1.65583 0.005733 0.000000 -0.002412 12.06686 0.00000 8.98497 -0.009693 0.000000 0.005881 6.61228 0.00000 0.35541 0.009693 0.000000 -0.005881 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9314749593 eV energy without entropy= -690.9314749593 energy(sigma->0) = -690.93147496 d Force = 0.1822607E-04[-0.101E-04, 0.466E-04] d Energy = 0.1170134E-04 0.652E-05 d Force = 0.1865103E+00[ 0.186E+00, 0.187E+00] d Ewald = 0.1628385E+00 0.237E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3171114E-03 (-0.6127555E-02) number of electron 560.0000024 magnetization augmentation part 35.0643018 magnetization free energy = -0.677556896449E+03 energy without entropy= -0.677556896449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.9240709E-04 (-0.1213361E-03) number of electron 560.0000024 magnetization augmentation part 35.0643946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 0.9774 free energy = -0.677556988856E+03 energy without entropy= -0.677556988856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) : 0.9032214E-05 (-0.3885272E-05) number of electron 560.0000024 magnetization augmentation part 35.0643946 magnetization free energy = -0.677556979824E+03 energy without entropy= -0.677556979824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.002 0.003 0.000 0.001 -0.005 0.000 -0.002 -0.007 0.000 0.002 0.010 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3145698 Edisp (eV): -13.37499 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.33153 1218.33153 1218.33153 Ewald -5757.96106 -8515.16248 -7609.57366 -0.00000 0.00000 422.50055 Hartree 5537.23586 3660.45150 4222.08499 0.00001 -0.00004 233.48028 E(xc) -2512.64235 -2516.46902 -2515.11026 0.00026 0.00002 1.61807 Local -8133.02563 -3691.89947 -5005.40564 0.00187 0.00009 -600.39757 n-local -694.26479 -701.22980 -696.19023 0.00479 0.00018 -1.39813 augment 156.50261 168.21549 157.16345 -0.00040 0.00014 -3.22577 Kinetic 10199.45189 10392.38249 10242.39469 0.00327 -0.00051 -52.71700 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.63976 -14.44870 -13.81865 -0.00000 0.00000 0.27812 ------------------------------------------------------------------------------------- Total -0.01170 0.17154 -0.12378 0.00000 0.00000 0.13857 in kB -0.01323 0.19391 -0.13993 0.00000 0.00000 0.15664 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.29 direct lattice vectors reciprocal lattice vectors 19.435304478 0.000000000 0.091121189 0.051433058 -0.063442451 0.004201700 9.717652239 7.881158310 0.045560595 0.000000000 0.126884902 0.000000000 -0.755604794 0.000000000 9.249365827 -0.000506699 0.000000000 0.108074127 length of vectors 19.435518085 12.511894226 9.280178167 0.081779938 0.126884902 0.108075315 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.28299 0.00000 4.04733 -0.003523 -0.000000 -0.000956 5.39671 0.00000 5.29315 0.003523 -0.000000 0.000956 2.99962 0.00000 8.54011 -0.003108 -0.000000 0.002942 15.68008 0.00000 0.80038 0.003108 -0.000000 -0.002942 22.58741 4.96076 7.92156 0.003156 0.002257 -0.001184 15.52759 4.96076 1.51005 -0.003156 0.002257 0.001184 5.80994 2.92040 1.46449 -0.003156 -0.002257 0.001184 12.86976 2.92040 7.87600 0.003156 -0.002257 -0.001184 9.33985 0.00000 4.67024 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48102 3.94058 4.64746 -0.000000 -0.000000 -0.000000 14.19868 3.94058 4.69302 -0.000000 -0.000000 -0.000000 19.27583 3.99620 2.40419 -0.007862 0.007238 -0.003315 18.83917 3.99620 7.02742 0.007862 0.007238 0.003315 9.12152 3.88496 6.98186 0.007862 -0.007238 0.003315 9.55818 3.88496 2.35863 -0.007862 -0.007238 -0.003315 20.94600 5.26072 4.87544 0.001648 0.006128 0.008685 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0.010616 0.010676 20.53323 4.10036 4.03821 -0.008239 -0.016131 -0.006908 17.58177 4.10036 5.39340 0.008239 -0.016131 0.006908 7.86412 3.78080 5.34784 0.008239 0.016131 0.006908 10.81558 3.78080 3.99265 -0.008239 0.016131 -0.006908 20.37493 5.11335 6.22642 -0.007734 -0.004241 0.001850 17.74007 5.11335 3.20519 0.007734 -0.004241 -0.001850 8.02242 2.76781 3.15963 0.007734 0.004241 -0.001850 10.65728 2.76781 6.18086 -0.007734 0.004241 0.001850 20.51019 6.51740 4.23366 -0.013984 0.018865 -0.011682 17.60481 6.51740 5.19795 0.013984 0.018865 0.011682 7.88716 1.36376 5.15239 0.013984 -0.018865 0.011682 10.79254 1.36376 4.18810 -0.013984 -0.018865 -0.011682 20.07212 1.42821 8.84754 0.006372 0.007110 0.005513 18.04288 1.42821 0.58407 -0.006372 0.007110 -0.005513 8.32523 6.45295 0.53851 -0.006372 -0.007110 -0.005513 10.35447 6.45295 8.80198 0.006372 -0.007110 0.005513 20.82114 2.84371 1.59767 0.007325 -0.003053 -0.020571 17.29387 2.84371 7.83394 -0.007325 -0.003053 0.020571 7.57621 5.03745 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5.25735 -0.005881 0.012705 0.001598 18.05536 2.55240 4.17426 0.005881 0.012705 -0.001598 8.33771 5.32876 4.12870 0.005881 -0.012705 -0.001598 10.34199 5.32876 5.21179 -0.005881 -0.012705 0.001598 20.11148 1.67055 6.56285 0.001845 0.002299 -0.015587 18.00353 1.67055 2.86876 -0.001845 0.002299 0.015587 8.28587 6.21061 2.82319 -0.001845 -0.002299 0.015587 10.39383 6.21061 6.51729 0.001845 -0.002299 -0.015587 3.64701 1.96519 3.04492 0.002661 0.004728 0.003207 15.03269 1.96519 6.29557 -0.002661 0.004728 -0.003207 24.75035 5.91596 6.34113 -0.002661 -0.004728 -0.003207 13.36466 5.91596 3.09048 0.002661 -0.004728 0.003207 22.15471 3.15853 2.76426 -0.002659 0.005421 -0.001199 15.96029 3.15853 6.66735 0.002659 0.005421 0.001199 6.24264 4.72263 6.62179 0.002659 -0.005421 0.001199 12.43706 4.72263 2.71870 -0.002659 -0.005421 -0.001199 12.99323 0.00000 7.68571 -0.001837 -0.000000 0.000837 5.68647 0.00000 1.65478 0.001837 -0.000000 -0.000837 12.06698 0.00000 8.98570 -0.008558 -0.000000 0.004769 6.61272 0.00000 0.35479 0.008558 -0.000000 -0.004769 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9319699537 eV energy without entropy= -690.9319699537 energy(sigma->0) = -690.93196995 d Force = 0.4857091E-03[ 0.394E-03, 0.577E-03] d Energy = 0.4949944E-03-0.929E-05 d Force =-0.1741086E+00[-0.174E+00,-0.174E+00] d Ewald =-0.1241005E+00-0.500E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000495 1 .order -0.000495 -0.000588 -0.000401 (g-gl).g = 0.254E-02 g.g = 0.241E-02 gl.gl = 0.252E-02 g(Force) = 0.236E-02 g(Stress)= 0.491E-04 ortho = 0.927E-04 gamma = 1.00898 trial = 0.23463 opt step = 0.73874 (harmonic = 0.73874) maximal distance =0.00577081 next E = -690.932401 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1189351E-03 (-0.2800652E-01) number of electron 560.0000023 magnetization augmentation part 35.0655741 magnetization free energy = -0.677556869921E+03 energy without entropy= -0.677556869921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3875738E-03 (-0.5337791E-03) number of electron 560.0000023 magnetization augmentation part 35.0657632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 1.0117 free energy = -0.677557257495E+03 energy without entropy= -0.677557257495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.3605452E-04 (-0.2042851E-04) number of electron 560.0000023 magnetization augmentation part 35.0654984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 1.1439 1.5985 free energy = -0.677557221440E+03 energy without entropy= -0.677557221440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) : 0.2946399E-05 (-0.8666373E-05) number of electron 560.0000023 magnetization augmentation part 35.0654984 magnetization free energy = -0.677557218494E+03 energy without entropy= -0.677557218494E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7322 2 -34.7322 3 -34.5812 4 -34.5812 5 -34.4380 6 -34.4380 7 -34.4380 8 -34.4380 9 -38.0815 10 -38.5642 11 -38.3399 12 -38.3399 13 -38.4641 14 -38.4641 15 -38.4641 16 -38.4641 17 -94.6164 18 -94.6164 19 -94.6164 20 -94.6164 21 -94.5079 22 -94.5079 23 -94.5079 24 -94.5079 25 -93.5490 26 -93.5490 27 -93.1004 28 -93.1004 29 -92.8830 30 -92.8830 31 -92.8830 32 -92.8830 33 -74.2433 34 -74.2433 35 -74.2433 36 -74.2433 37 -74.2850 38 -74.2851 39 -74.2850 40 -74.2851 41 -74.1441 42 -74.1441 43 -74.1441 44 -74.1441 45 -74.1781 46 -74.1781 47 -74.1781 48 -74.1781 49 -74.2117 50 -74.2117 51 -74.2117 52 -74.2117 53 -74.1699 54 -74.1699 55 -74.1699 56 -74.1699 57 -74.2791 58 -74.2791 59 -74.2791 60 -74.2791 61 -73.8752 62 -73.8752 63 -73.8752 64 -73.8752 65 -74.7010 66 -74.7010 67 -74.0129 68 -74.0129 69 -74.6077 70 -74.6077 71 -74.6077 72 -74.6077 73 -74.5030 74 -74.5030 75 -74.5030 76 -74.5030 77 -74.8468 78 -74.8468 79 -74.8468 80 -74.8468 81 -74.6211 82 -74.6211 83 -74.6211 84 -74.6211 85 -74.6329 86 -74.6329 87 -38.2000 88 -38.2000 89 -38.5913 90 -38.5913 91 -37.3189 92 -37.3189 93 -38.0451 94 -38.0451 95 -37.7263 96 -37.7264 97 -37.7263 98 -37.7264 99 -38.1411 100 -38.1411 101 -38.1411 102 -38.1411 103 -38.0406 104 -38.0407 105 -38.0406 106 -38.0407 107 -37.9053 108 -37.9052 109 -37.9053 110 -37.9052 111 -38.3673 112 -38.3673 113 -38.3673 114 -38.3673 115 -38.4448 116 -38.4447 117 -38.4448 118 -38.4447 119 -38.1385 120 -38.1385 121 -38.1385 122 -38.1385 123 -37.8883 124 -37.8883 125 -37.8883 126 -37.8883 127 -38.1694 128 -38.1694 129 -38.2393 130 -38.2393 E-fermi : 0.1434 XC(G=0): -8.9172 alpha+bet : -8.3125 Fermi energy: 0.1433973617 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4746 2.00000 2 -27.4746 2.00000 3 -27.3368 2.00000 4 -27.3367 2.00000 5 -27.1876 2.00000 6 -27.1874 2.00000 7 -27.1810 2.00000 8 -27.1807 2.00000 9 -23.1754 2.00000 10 -23.1635 2.00000 11 -23.1071 2.00000 12 -23.1032 2.00000 13 -22.9987 2.00000 14 -22.9929 2.00000 15 -22.9281 2.00000 16 -22.9234 2.00000 17 -19.6607 2.00000 18 -19.6375 2.00000 19 -19.5069 2.00000 20 -19.4617 2.00000 21 -19.4494 2.00000 22 -19.4411 2.00000 23 -19.4187 2.00000 24 -19.3901 2.00000 25 -19.3596 2.00000 26 -19.3595 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6.51774 4.23363 0.007725 0.006724 -0.005475 17.60670 6.51774 5.19891 -0.007725 0.006724 0.005475 7.88860 1.36344 5.15300 -0.007725 -0.006724 0.005475 10.79231 1.36344 4.18772 0.007725 -0.006724 -0.005475 20.07296 1.42792 8.84844 0.025271 0.027607 0.004397 18.04416 1.42792 0.58410 -0.025271 0.027607 -0.004397 8.32605 6.45325 0.53819 -0.025271 -0.027607 -0.004397 10.35485 6.45325 8.80253 0.025271 -0.027607 0.004397 20.82231 2.84384 1.59831 0.010809 -0.001238 -0.016928 17.29480 2.84384 7.83423 -0.010809 -0.001238 0.016928 7.57670 5.03733 7.78832 -0.010809 0.001238 0.016928 11.10421 5.03733 1.55240 0.010809 0.001238 -0.016928 22.43285 5.32074 4.98276 0.006811 0.011929 -0.003140 15.68426 5.32074 4.44978 -0.006811 0.011929 0.003140 5.96616 2.56043 4.40387 -0.006811 -0.011929 0.003140 12.71475 2.56043 4.93685 0.006811 -0.011929 -0.003140 3.37112 2.67370 0.10215 -0.022290 -0.000436 -0.005989 15.30978 2.67370 9.23857 0.022290 -0.000436 0.005989 25.02788 5.20748 9.28448 0.022290 0.000436 0.005989 13.08923 5.20748 0.14807 -0.022290 0.000436 -0.005989 0.66859 0.00000 1.97394 0.007936 0.000000 -0.007769 18.01232 0.00000 7.36678 -0.007936 0.000000 0.007769 9.81100 0.00000 6.63409 -0.023051 0.000000 0.003137 8.86990 0.00000 2.70662 0.023051 0.000000 -0.003137 3.46659 2.74545 6.00694 0.001924 0.000252 -0.005615 15.21432 2.74545 3.33378 -0.001924 0.000252 0.005615 24.93242 5.13572 3.37969 -0.001924 -0.000252 0.005615 13.18469 5.13572 6.05285 0.001924 -0.000252 -0.005615 20.03682 5.64657 1.41325 -0.025126 -0.004396 -0.007056 18.08029 5.64657 8.01929 0.025126 -0.004396 0.007056 8.36219 2.23461 7.97338 0.025126 0.004396 0.007056 10.31871 2.23461 1.36734 -0.025126 0.004396 -0.007056 19.57413 2.32908 6.07943 0.002399 -0.004991 -0.006996 18.54298 2.32908 3.35311 -0.002399 -0.004991 0.006996 8.82488 5.55210 3.30720 -0.002399 0.004991 0.006996 9.85603 5.55210 6.03352 0.002399 0.004991 -0.006996 3.57220 2.94813 3.12761 -0.008511 0.003460 -0.000150 15.10871 2.94813 6.21311 0.008511 0.003460 0.000150 24.82681 4.93305 6.25902 0.008511 -0.003460 0.000150 13.29030 4.93305 3.17352 -0.008511 -0.003460 -0.000150 12.05420 0.00000 8.00508 0.006128 0.000000 -0.001534 6.62670 0.00000 1.33564 -0.006128 0.000000 0.001534 1.62588 0.00000 2.19575 -0.002216 0.000000 -0.000090 17.05502 0.00000 7.14497 0.002216 0.000000 0.000090 0.19301 0.00000 2.82120 -0.010853 0.000000 0.007690 18.48789 0.00000 6.51952 0.010853 0.000000 -0.007690 10.67630 0.00000 7.11953 -0.004196 0.000000 0.007833 8.00460 0.00000 2.22119 0.004196 0.000000 -0.007833 9.11751 0.00000 7.31273 0.031446 0.000000 -0.012685 9.56339 0.00000 2.02799 -0.031446 0.000000 0.012685 4.10678 2.40649 6.70684 0.000386 0.004468 0.005118 14.57412 2.40649 2.63388 -0.000386 0.004468 -0.005118 24.29223 5.47469 2.67979 -0.000386 -0.004468 -0.005118 13.82489 5.47469 6.75275 0.000386 -0.004468 0.005118 2.96284 1.94409 5.71603 -0.003127 0.001812 0.000170 15.71807 1.94409 3.62469 0.003127 0.001812 -0.000170 25.43617 5.93709 3.67060 0.003127 -0.001812 -0.000170 12.68094 5.93709 5.76194 -0.003127 -0.001812 0.000170 20.37241 5.27202 0.56291 0.002355 -0.002276 -0.003442 17.74471 5.27202 8.86963 -0.002355 -0.002276 0.003442 8.02660 2.60915 8.82372 -0.002355 0.002276 0.003442 10.65430 2.60915 0.51700 0.002355 0.002276 -0.003442 20.87087 5.98187 1.82592 0.019056 0.005563 0.013902 17.24625 5.98187 7.60662 -0.019056 0.005563 -0.013902 7.52814 1.89931 7.56071 -0.019056 -0.005563 -0.013902 11.15276 1.89931 1.78001 0.019056 -0.005563 0.013902 20.05971 2.55506 5.25643 -0.000020 0.015039 -0.005455 18.05740 2.55506 4.17611 0.000020 0.015039 0.005455 8.33930 5.32612 4.13020 0.000020 -0.015039 0.005455 10.34160 5.32612 5.21052 -0.000020 -0.015039 -0.005455 20.11436 1.66998 6.55933 0.007295 -0.005022 -0.010728 18.00275 1.66998 2.87321 -0.007295 -0.005022 0.010728 8.28465 6.21120 2.82730 -0.007295 0.005022 0.010728 10.39625 6.21120 6.51342 0.007295 0.005022 -0.010728 3.64736 1.96513 3.04470 0.003746 -0.008557 0.002520 15.03354 1.96513 6.29602 -0.003746 -0.008557 -0.002520 24.75164 5.91605 6.34193 -0.003746 0.008557 -0.002520 13.36547 5.91605 3.09062 0.003746 0.008557 0.002520 22.15600 3.15833 2.76465 0.004009 0.003438 0.003059 15.96111 3.15833 6.66789 -0.004009 0.003438 -0.003059 6.24301 4.72285 6.62198 -0.004009 -0.003438 -0.003059 12.43789 4.72285 2.71874 0.004009 -0.003438 0.003059 12.99488 0.00000 7.68820 0.005888 0.000000 -0.001752 5.68603 0.00000 1.65252 -0.005888 0.000000 0.001752 12.06725 0.00000 8.98725 -0.006467 0.000000 0.003163 6.61366 0.00000 0.35347 0.006467 0.000000 -0.003163 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9324049455 eV energy without entropy= -690.9324049455 energy(sigma->0) = -690.93240495 d Force = 0.3989442E-03[-0.487E-04, 0.847E-03] d Energy = 0.4349919E-03-0.360E-04 d Force =-0.3740699E+00[-0.374E+00,-0.374E+00] d Ewald =-0.2665118E+00-0.108E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.6734780E-03 (-0.9008636E-02) number of electron 560.0000022 magnetization augmentation part 35.0662629 magnetization free energy = -0.677557894918E+03 energy without entropy= -0.677557894918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1476460E-03 (-0.1976012E-03) number of electron 560.0000022 magnetization augmentation part 35.0654111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1196 1.1196 free energy = -0.677558042564E+03 energy without entropy= -0.677558042564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) : 0.1228937E-04 (-0.8649771E-05) number of electron 560.0000022 magnetization augmentation part 35.0650934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 1.0456 1.9920 free energy = -0.677558030275E+03 energy without entropy= -0.677558030275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.1083783E-05 (-0.3220870E-05) number of electron 560.0000022 magnetization augmentation part 35.0650934 magnetization free energy = -0.677558031359E+03 energy without entropy= -0.677558031359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7343 2 -34.7343 3 -34.5817 4 -34.5817 5 -34.4382 6 -34.4382 7 -34.4382 8 -34.4382 9 -38.0825 10 -38.5659 11 -38.3408 12 -38.3408 13 -38.4636 14 -38.4636 15 -38.4636 16 -38.4636 17 -94.6197 18 -94.6197 19 -94.6197 20 -94.6197 21 -94.5051 22 -94.5050 23 -94.5051 24 -94.5050 25 -93.5491 26 -93.5491 27 -93.1018 28 -93.1018 29 -92.8839 30 -92.8839 31 -92.8839 32 -92.8839 33 -74.2383 34 -74.2383 35 -74.2383 36 -74.2383 37 -74.2858 38 -74.2858 39 -74.2858 40 -74.2858 41 -74.1426 42 -74.1426 43 -74.1426 44 -74.1426 45 -74.1817 46 -74.1817 47 -74.1817 48 -74.1817 49 -74.2123 50 -74.2123 51 -74.2123 52 -74.2123 53 -74.1685 54 -74.1685 55 -74.1685 56 -74.1685 57 -74.2832 58 -74.2832 59 -74.2832 60 -74.2832 61 -73.8748 62 -73.8748 63 -73.8748 64 -73.8748 65 -74.7013 66 -74.7013 67 -74.0149 68 -74.0149 69 -74.6083 70 -74.6083 71 -74.6083 72 -74.6083 73 -74.5017 74 -74.5017 75 -74.5017 76 -74.5017 77 -74.8444 78 -74.8443 79 -74.8444 80 -74.8443 81 -74.6213 82 -74.6212 83 -74.6213 84 -74.6212 85 -74.6325 86 -74.6325 87 -38.2045 88 -38.2045 89 -38.5903 90 -38.5903 91 -37.3217 92 -37.3217 93 -38.0539 94 -38.0539 95 -37.7261 96 -37.7262 97 -37.7261 98 -37.7262 99 -38.1423 100 -38.1422 101 -38.1423 102 -38.1422 103 -38.0361 104 -38.0362 105 -38.0361 106 -38.0362 107 -37.8997 108 -37.8996 109 -37.8997 110 -37.8996 111 -38.3647 112 -38.3648 113 -38.3647 114 -38.3648 115 -38.4443 116 -38.4442 117 -38.4443 118 -38.4442 119 -38.1379 120 -38.1379 121 -38.1379 122 -38.1379 123 -37.8891 124 -37.8891 125 -37.8891 126 -37.8891 127 -38.1713 128 -38.1713 129 -38.2374 130 -38.2374 E-fermi : 0.1571 XC(G=0): -8.9171 alpha+bet : -8.3123 Fermi energy: 0.1571015371 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4767 2.00000 2 -27.4767 2.00000 3 -27.3372 2.00000 4 -27.3372 2.00000 5 -27.1877 2.00000 6 -27.1876 2.00000 7 -27.1811 2.00000 8 -27.1809 2.00000 9 -23.1726 2.00000 10 -23.1607 2.00000 11 -23.1043 2.00000 12 -23.1004 2.00000 13 -23.0005 2.00000 14 -22.9946 2.00000 15 -22.9300 2.00000 16 -22.9253 2.00000 17 -19.6594 2.00000 18 -19.6362 2.00000 19 -19.5054 2.00000 20 -19.4597 2.00000 21 -19.4492 2.00000 22 -19.4412 2.00000 23 -19.4165 2.00000 24 -19.3864 2.00000 25 -19.3604 2.00000 26 -19.3595 2.00000 27 -19.3400 2.00000 28 -19.3350 2.00000 29 -19.3187 2.00000 30 -19.3141 2.00000 31 -19.2324 2.00000 32 -19.2302 2.00000 33 -19.1920 2.00000 34 -19.1903 2.00000 35 -19.1821 2.00000 36 -19.1619 2.00000 37 -19.0001 2.00000 38 -18.9474 2.00000 39 -18.9407 2.00000 40 -18.9159 2.00000 41 -18.9056 2.00000 42 -18.9028 2.00000 43 -18.8865 2.00000 44 -18.8638 2.00000 45 -18.8324 2.00000 46 -18.8159 2.00000 47 -18.8134 2.00000 48 -18.8068 2.00000 49 -18.7709 2.00000 50 -18.7708 2.00000 51 -18.7498 2.00000 52 -18.7406 2.00000 53 -18.7079 2.00000 54 -18.7035 2.00000 55 -18.6896 2.00000 56 -18.6848 2.00000 57 -18.6637 2.00000 58 -18.6585 2.00000 59 -18.6311 2.00000 60 -18.6187 2.00000 61 -18.6141 2.00000 62 -18.5926 2.00000 63 -13.2551 2.00000 64 -13.2531 2.00000 65 -12.7468 2.00000 66 -12.7432 2.00000 67 -12.7076 2.00000 68 -12.7022 2.00000 69 -12.5699 2.00000 70 -12.5652 2.00000 71 -11.0205 2.00000 72 -11.0197 2.00000 73 -11.0056 2.00000 74 -11.0015 2.00000 75 -10.9646 2.00000 76 -10.9643 2.00000 77 -10.8820 2.00000 78 -10.8795 2.00000 79 -10.8556 2.00000 80 -10.8498 2.00000 81 -10.8490 2.00000 82 -10.8488 2.00000 83 -10.7869 2.00000 84 -10.7727 2.00000 85 -10.7580 2.00000 86 -10.7501 2.00000 87 -10.7215 2.00000 88 -10.7192 2.00000 89 -10.7101 2.00000 90 -10.7031 2.00000 91 -10.6985 2.00000 92 -10.6943 2.00000 93 -10.6759 2.00000 94 -10.6748 2.00000 95 -9.1377 2.00000 96 -8.9729 2.00000 97 -8.9403 2.00000 98 -8.8468 2.00000 99 -8.7617 2.00000 100 -8.5915 2.00000 101 -8.5545 2.00000 102 -8.4066 2.00000 103 -7.8122 2.00000 104 -7.7092 2.00000 105 -7.4590 2.00000 106 -7.4148 2.00000 107 -7.3368 2.00000 108 -7.3152 2.00000 109 -7.3145 2.00000 110 -7.2794 2.00000 111 -7.2105 2.00000 112 -7.2065 2.00000 113 -7.1653 2.00000 114 -7.1614 2.00000 115 -7.1405 2.00000 116 -7.1019 2.00000 117 -7.0834 2.00000 118 -7.0457 2.00000 119 -7.0065 2.00000 120 -6.9867 2.00000 121 -6.9814 2.00000 122 -6.9559 2.00000 123 -6.8345 2.00000 124 -6.8123 2.00000 125 -6.7553 2.00000 126 -6.5491 2.00000 127 -6.5238 2.00000 128 -6.5049 2.00000 129 -6.4922 2.00000 130 -6.4216 2.00000 131 -6.3891 2.00000 132 -6.3780 2.00000 133 -6.3655 2.00000 134 -6.3061 2.00000 135 -6.2413 2.00000 136 -6.1174 2.00000 137 -6.1106 2.00000 138 -6.0154 2.00000 139 -5.9925 2.00000 140 -5.9911 2.00000 141 -5.9765 2.00000 142 -5.8788 2.00000 143 -5.8175 2.00000 144 -5.8115 2.00000 145 -5.7743 2.00000 146 -5.7689 2.00000 147 -5.5604 2.00000 148 -5.5242 2.00000 149 -5.0023 2.00000 150 -4.9987 2.00000 151 -4.6545 2.00000 152 -4.5923 2.00000 153 -4.5706 2.00000 154 -4.5551 2.00000 155 -4.5033 2.00000 156 -4.4861 2.00000 157 -4.4438 2.00000 158 -4.4166 2.00000 159 -4.3778 2.00000 160 -4.2748 2.00000 161 -4.2431 2.00000 162 -4.2393 2.00000 163 -4.2125 2.00000 164 -4.1655 2.00000 165 -4.0995 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2.00000 216 -1.8875 2.00000 217 -1.8389 2.00000 218 -1.7411 2.00000 219 -1.7077 2.00000 220 -1.6760 2.00000 221 -1.6728 2.00000 222 -1.6221 2.00000 223 -1.4928 2.00000 224 -1.4885 2.00000 225 -1.4727 2.00000 226 -1.4388 2.00000 227 -1.3946 2.00000 228 -1.3612 2.00000 229 -1.3580 2.00000 230 -1.3454 2.00000 231 -1.3273 2.00000 232 -1.2690 2.00000 233 -1.2627 2.00000 234 -1.2330 2.00000 235 -1.1187 2.00000 236 -1.0751 2.00000 237 -1.0306 2.00000 238 -1.0295 2.00000 239 -0.9885 2.00000 240 -0.9506 2.00000 241 -0.9291 2.00000 242 -0.9288 2.00000 243 -0.8852 2.00000 244 -0.8766 2.00000 245 -0.8655 2.00000 246 -0.8199 2.00000 247 -0.7958 2.00000 248 -0.7609 2.00000 249 -0.7589 2.00000 250 -0.7531 2.00000 251 -0.7502 2.00000 252 -0.7494 2.00000 253 -0.7357 2.00000 254 -0.7020 2.00000 255 -0.6809 2.00000 256 -0.6598 2.00000 257 -0.6548 2.00000 258 -0.6355 2.00000 259 -0.6277 2.00000 260 -0.6169 2.00000 261 -0.6057 2.00000 262 -0.6048 2.00000 263 -0.5954 2.00000 264 -0.5846 2.00000 265 -0.5717 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3145610 Edisp (eV): -13.37483 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.29705 1218.29705 1218.29705 Ewald -5756.64576 -8512.25481 -7613.47549 -0.00000 0.00000 422.47174 Hartree 5537.42368 3661.14086 4221.35964 0.00001 -0.00003 233.79279 E(xc) -2512.64869 -2516.46150 -2515.12183 0.00025 0.00002 1.61712 Local -8134.10501 -3694.86093 -5001.57395 0.00188 0.00008 -600.70500 n-local -694.29317 -701.26829 -696.33631 0.00480 0.00016 -1.40558 augment 156.47542 168.18258 157.24638 -0.00036 0.00015 -3.23934 Kinetic 10198.89093 10391.76812 10243.61658 0.00329 -0.00049 -52.85848 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.64553 -14.44344 -13.82093 -0.00000 0.00000 0.28115 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-0.007871 -0.009573 18.00184 1.66961 2.87606 -0.010599 -0.007871 0.009573 8.28368 6.21176 2.82991 -0.010599 0.007871 0.009573 10.39757 6.21176 6.51125 0.010599 0.007871 -0.009573 3.64757 1.96500 3.04471 0.002685 -0.007079 0.002339 15.03368 1.96500 6.29645 -0.002685 -0.007079 -0.002339 24.75184 5.91637 6.34260 -0.002685 0.007079 -0.002339 13.36573 5.91637 3.09086 0.002685 0.007079 0.002339 22.15635 3.15834 2.76508 0.001304 0.003103 0.001729 15.96121 3.15834 6.66838 -0.001304 0.003103 -0.001729 6.24305 4.72303 6.62223 -0.001304 -0.003103 -0.001729 12.43819 4.72303 2.71893 0.001304 -0.003103 0.001729 12.99567 0.00000 7.68983 0.011267 0.000000 -0.002523 5.68557 0.00000 1.65133 -0.011267 0.000000 0.002523 12.06708 0.00000 8.98846 -0.004427 0.000000 -0.002444 6.61416 0.00000 0.35270 0.004427 0.000000 0.002444 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9328573750 eV energy without entropy= -690.9328573750 energy(sigma->0) = -690.93285737 d Force = 0.4239013E-03[ 0.240E-03, 0.608E-03] d Energy = 0.4524294E-03-0.285E-04 d Force = 0.1441955E+00[ 0.143E+00, 0.145E+00] d Ewald =-0.5463001E-01 0.199E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000452 1 .order -0.000425 -0.000613 -0.000238 (g-gl).g = 0.206E-02 g.g = 0.193E-02 gl.gl = 0.241E-02 g(Force) = 0.190E-02 g(Stress)= 0.381E-04 ortho =-0.125E-03 gamma = 0.85544 trial = 0.33545 opt step = 0.54811 (harmonic = 0.54811) maximal distance =0.00394637 next E = -690.932906 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.2631216E-03 (-0.3635872E-02) number of electron 560.0000021 magnetization augmentation part 35.0656265 magnetization free energy = -0.677558293397E+03 energy without entropy= -0.677558293397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.6214501E-04 (-0.8099217E-04) number of electron 560.0000021 magnetization augmentation part 35.0651116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 1.1168 free energy = -0.677558355542E+03 energy without entropy= -0.677558355542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.5390983E-05 (-0.3157076E-05) number of electron 560.0000021 magnetization augmentation part 35.0651116 magnetization free energy = -0.677558350151E+03 energy without entropy= -0.677558350151E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7355 2 -34.7355 3 -34.5822 4 -34.5822 5 -34.4383 6 -34.4383 7 -34.4383 8 -34.4383 9 -38.0828 10 -38.5671 11 -38.3413 12 -38.3413 13 -38.4632 14 -38.4632 15 -38.4632 16 -38.4632 17 -94.6204 18 -94.6204 19 -94.6204 20 -94.6204 21 -94.5048 22 -94.5048 23 -94.5048 24 -94.5048 25 -93.5495 26 -93.5495 27 -93.1030 28 -93.1030 29 -92.8843 30 -92.8843 31 -92.8843 32 -92.8843 33 -74.2348 34 -74.2348 35 -74.2348 36 -74.2348 37 -74.2871 38 -74.2871 39 -74.2871 40 -74.2871 41 -74.1408 42 -74.1408 43 -74.1408 44 -74.1408 45 -74.1841 46 -74.1841 47 -74.1841 48 -74.1841 49 -74.2129 50 -74.2129 51 -74.2129 52 -74.2129 53 -74.1677 54 -74.1677 55 -74.1677 56 -74.1677 57 -74.2856 58 -74.2856 59 -74.2856 60 -74.2856 61 -73.8749 62 -73.8749 63 -73.8749 64 -73.8749 65 -74.7019 66 -74.7019 67 -74.0156 68 -74.0156 69 -74.6087 70 -74.6087 71 -74.6087 72 -74.6087 73 -74.5014 74 -74.5014 75 -74.5014 76 -74.5014 77 -74.8425 78 -74.8425 79 -74.8425 80 -74.8425 81 -74.6213 82 -74.6213 83 -74.6213 84 -74.6213 85 -74.6320 86 -74.6320 87 -38.2079 88 -38.2079 89 -38.5904 90 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-0.5102 2.00000 269 -0.4816 2.00000 270 -0.4663 2.00000 271 -0.4608 2.00000 272 -0.4407 2.00000 273 -0.4390 2.00000 274 -0.3867 2.00000 275 -0.3489 2.00000 276 -0.3322 2.00000 277 -0.3279 2.00000 278 -0.2979 2.00000 279 -0.1185 2.00000 280 -0.1003 2.00000 281 5.1095 0.00000 282 6.2931 0.00000 283 6.4586 0.00000 284 6.8417 0.00000 285 6.8437 0.00000 286 7.0928 0.00000 287 7.0986 0.00000 288 7.2092 0.00000 289 7.3523 0.00000 290 7.4214 0.00000 291 7.5012 0.00000 292 7.5364 0.00000 293 7.5406 0.00000 294 7.6167 0.00000 295 7.6852 0.00000 296 7.6905 0.00000 297 7.7290 0.00000 298 7.8265 0.00000 299 7.9544 0.00000 300 8.0102 0.00000 301 8.0477 0.00000 302 8.0511 0.00000 303 8.0981 0.00000 304 8.1882 0.00000 305 8.2144 0.00000 306 8.2828 0.00000 307 8.2996 0.00000 308 8.3350 0.00000 309 8.3627 0.00000 310 8.3726 0.00000 311 8.4397 0.00000 312 8.4451 0.00000 313 8.4761 0.00000 314 8.5134 0.00000 315 8.5320 0.00000 316 8.5428 0.00000 317 8.5652 0.00000 318 8.5767 0.00000 319 8.5814 0.00000 320 8.5951 0.00000 321 8.6517 0.00000 322 8.6825 0.00000 323 8.8024 0.00000 324 8.8156 0.00000 325 8.8450 0.00000 326 8.8783 0.00000 327 8.9159 0.00000 328 8.9430 0.00000 329 8.9725 0.00000 330 9.0022 0.00000 331 9.0384 0.00000 332 9.0403 0.00000 333 9.0979 0.00000 334 9.1017 0.00000 335 9.2009 0.00000 336 9.2111 0.00000 337 9.2412 0.00000 338 9.2481 0.00000 339 9.3522 0.00000 340 9.3580 0.00000 341 9.3922 0.00000 342 9.4269 0.00000 343 9.4329 0.00000 344 9.4574 0.00000 345 9.4628 0.00000 346 9.4941 0.00000 347 9.5307 0.00000 348 9.5323 0.00000 349 9.5423 0.00000 350 9.5877 0.00000 351 9.5915 0.00000 352 9.6564 0.00000 k-point 2 : 0.3333 0.0000 -0.0000 band No. band energies occupation 1 -27.4779 2.00000 2 -27.4778 2.00000 3 -27.3377 2.00000 4 -27.3377 2.00000 5 -27.1877 2.00000 6 -27.1877 2.00000 7 -27.1811 2.00000 8 -27.1810 2.00000 9 -23.1695 2.00000 10 -23.1592 2.00000 11 -23.1028 2.00000 12 -23.0970 2.00000 13 -23.0026 2.00000 14 -22.9960 2.00000 15 -22.9314 2.00000 16 -22.9276 2.00000 17 -19.6583 2.00000 18 -19.6362 2.00000 19 -19.5036 2.00000 20 -19.4602 2.00000 21 -19.4472 2.00000 22 -19.4429 2.00000 23 -19.4110 2.00000 24 -19.3964 2.00000 25 -19.3551 2.00000 26 -19.3507 2.00000 27 -19.3443 2.00000 28 -19.3343 2.00000 29 -19.3207 2.00000 30 -19.3151 2.00000 31 -19.2323 2.00000 32 -19.2310 2.00000 33 -19.1936 2.00000 34 -19.1905 2.00000 35 -19.1753 2.00000 36 -19.1623 2.00000 37 -18.9994 2.00000 38 -18.9464 2.00000 39 -18.9416 2.00000 40 -18.9140 2.00000 41 -18.9087 2.00000 42 -18.8978 2.00000 43 -18.8890 2.00000 44 -18.8657 2.00000 45 -18.8330 2.00000 46 -18.8187 2.00000 47 -18.8086 2.00000 48 -18.7915 2.00000 49 -18.7757 2.00000 50 -18.7704 2.00000 51 -18.7555 2.00000 52 -18.7457 2.00000 53 -18.7059 2.00000 54 -18.7008 2.00000 55 -18.6907 2.00000 56 -18.6856 2.00000 57 -18.6621 2.00000 58 -18.6584 2.00000 59 -18.6322 2.00000 60 -18.6216 2.00000 61 -18.6154 2.00000 62 -18.5943 2.00000 63 -13.2549 2.00000 64 -13.2539 2.00000 65 -12.7469 2.00000 66 -12.7450 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------------------------------------------------------------------------------------- Total -0.30181 0.05412 0.16958 0.00000 0.00000 -0.07577 in kB -0.34116 0.06118 0.19169 0.00000 0.00000 -0.08565 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.36 direct lattice vectors reciprocal lattice vectors 19.436392846 0.000000000 0.092605919 0.051429874 -0.063439812 0.004197976 9.718196423 7.881486141 0.046302960 0.000000000 0.126879624 0.000000000 -0.754938046 0.000000000 9.248831028 -0.000514953 0.000000000 0.108079739 length of vectors 19.436613459 12.512526103 9.279590876 0.081775698 0.126879624 0.108080966 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 -.280E-05 0.373E+02 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9329471638 eV energy without entropy= -690.9329471638 energy(sigma->0) = -690.93294716 d Force = 0.8066822E-04[ 0.950E-05, 0.152E-03] d Energy = 0.8978887E-04-0.912E-05 d Force = 0.9039341E-01[ 0.900E-01, 0.908E-01] d Ewald =-0.3562791E-01 0.126E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9037981E-03 (-0.7715502E-02) number of electron 560.0000019 magnetization augmentation part 35.0649494 magnetization free energy = -0.677559259340E+03 energy without entropy= -0.677559259340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1142558E-03 (-0.1472045E-03) number of electron 560.0000019 magnetization augmentation part 35.0642319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 1.0031 free energy = -0.677559373596E+03 energy without entropy= -0.677559373596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.8000789E-05 (-0.5064318E-05) number of electron 560.0000019 magnetization augmentation part 35.0642319 magnetization free energy = -0.677559365595E+03 energy without entropy= -0.677559365595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7361 2 -34.7361 3 -34.5819 4 -34.5819 5 -34.4383 6 -34.4383 7 -34.4383 8 -34.4383 9 -38.0837 10 -38.5672 11 -38.3416 12 -38.3416 13 -38.4637 14 -38.4637 15 -38.4637 16 -38.4637 17 -94.6218 18 -94.6218 19 -94.6218 20 -94.6218 21 -94.5034 22 -94.5034 23 -94.5034 24 -94.5034 25 -93.5512 26 -93.5512 27 -93.1050 28 -93.1050 29 -92.8840 30 -92.8840 31 -92.8840 32 -92.8840 33 -74.2354 34 -74.2354 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-0.001856 0.002427 22.15591 3.15843 2.76558 -0.003524 0.002373 -0.001022 15.96063 3.15843 6.66909 0.003524 0.002373 0.001022 6.24279 4.72329 6.62268 0.003524 -0.002373 0.001022 12.43807 4.72329 2.71917 -0.003524 -0.002373 -0.001022 12.99652 0.00000 7.69229 0.004018 -0.000000 0.000976 5.68434 0.00000 1.64956 -0.004018 -0.000000 -0.000976 12.06616 0.00000 8.99027 -0.000920 -0.000000 -0.001483 6.61470 0.00000 0.35158 0.000920 -0.000000 0.001483 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9334775649 eV energy without entropy= -690.9334775649 energy(sigma->0) = -690.93347756 d Force = 0.5090725E-03[ 0.407E-03, 0.611E-03] d Energy = 0.5304010E-03-0.213E-04 d Force =-0.1658613E+00[-0.166E+00,-0.166E+00] d Ewald =-0.3528044E+00 0.187E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000530 1 .order -0.000525 -0.000626 -0.000424 (g-gl).g = 0.152E-02 g.g = 0.163E-02 gl.gl = 0.193E-02 g(Force) = 0.158E-02 g(Stress)= 0.498E-04 ortho = 0.311E-04 gamma = 0.78556 trial = 0.37798 opt step = 1.16887 (harmonic = 1.16887) maximal distance =0.00709294 next E = -690.933915 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.9889005E-03 (-0.3374889E-01) number of electron 560.0000017 magnetization augmentation part 35.0643358 magnetization free energy = -0.677560362496E+03 energy without entropy= -0.677560362496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4851939E-03 (-0.6418055E-03) number of electron 560.0000017 magnetization augmentation part 35.0627935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 0.9997 free energy = -0.677560847690E+03 energy without entropy= -0.677560847690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.3534362E-04 (-0.2413176E-04) number of electron 560.0000017 magnetization augmentation part 35.0629954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 1.0139 1.8291 free energy = -0.677560812346E+03 energy without entropy= -0.677560812346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.2882443E-05 (-0.1197586E-04) number of electron 560.0000017 magnetization augmentation part 35.0634541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 2.3363 0.9406 0.9406 free energy = -0.677560815229E+03 energy without entropy= -0.677560815229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.4046087E-06 (-0.1770121E-05) number of electron 560.0000017 magnetization augmentation part 35.0634541 magnetization free energy = -0.677560814824E+03 energy without entropy= -0.677560814824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7362 2 -34.7362 3 -34.5797 4 -34.5797 5 -34.4382 6 -34.4382 7 -34.4382 8 -34.4382 9 -38.0864 10 -38.5644 11 -38.3411 12 -38.3411 13 -38.4665 14 -38.4665 15 -38.4665 16 -38.4665 17 -94.6255 18 -94.6255 19 -94.6255 20 -94.6255 21 -94.4982 22 -94.4982 23 -94.4982 24 -94.4982 25 -93.5548 26 -93.5548 27 -93.1090 28 -93.1090 29 -92.8826 30 -92.8826 31 -92.8826 32 -92.8826 33 -74.2363 34 -74.2363 35 -74.2363 36 -74.2363 37 -74.2979 38 -74.2979 39 -74.2979 40 -74.2979 41 -74.1510 42 -74.1510 43 -74.1510 44 -74.1510 45 -74.1839 46 -74.1839 47 -74.1839 48 -74.1839 49 -74.2042 50 -74.2042 51 -74.2042 52 -74.2042 53 -74.1656 54 -74.1656 55 -74.1656 56 -74.1656 57 -74.2820 58 -74.2820 59 -74.2820 60 -74.2820 61 -73.8665 62 -73.8665 63 -73.8665 64 -73.8665 65 -74.6978 66 -74.6978 67 -74.0218 68 -74.0218 69 -74.6108 70 -74.6108 71 -74.6108 72 -74.6108 73 -74.5024 74 -74.5024 75 -74.5024 76 -74.5024 77 -74.8371 78 -74.8371 79 -74.8371 80 -74.8371 81 -74.6204 82 -74.6204 83 -74.6204 84 -74.6204 85 -74.6301 86 -74.6301 87 -38.1861 88 -38.1861 89 -38.5806 90 -38.5806 91 -37.3265 92 -37.3265 93 -38.0541 94 -38.0541 95 -37.7262 96 -37.7264 97 -37.7262 98 -37.7264 99 -38.1468 100 -38.1468 101 -38.1468 102 -38.1468 103 -38.0383 104 -38.0384 105 -38.0383 106 -38.0384 107 -37.8947 108 -37.8946 109 -37.8947 110 -37.8946 111 -38.3518 112 -38.3518 113 -38.3518 114 -38.3518 115 -38.4301 116 -38.4300 117 -38.4301 118 -38.4300 119 -38.1314 120 -38.1314 121 -38.1314 122 -38.1314 123 -37.8922 124 -37.8922 125 -37.8922 126 -37.8922 127 -38.1629 128 -38.1629 129 -38.2377 130 -38.2377 E-fermi : 0.1549 XC(G=0): -8.9168 alpha+bet : -8.3118 Fermi energy: 0.1548534517 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4785 2.00000 2 -27.4785 2.00000 3 -27.3353 2.00000 4 -27.3352 2.00000 5 -27.1877 2.00000 6 -27.1875 2.00000 7 -27.1811 2.00000 8 -27.1809 2.00000 9 -23.1707 2.00000 10 -23.1588 2.00000 11 -23.1018 2.00000 12 -23.0980 2.00000 13 -23.0060 2.00000 14 -23.0002 2.00000 15 -22.9357 2.00000 16 -22.9311 2.00000 17 -19.6497 2.00000 18 -19.6268 2.00000 19 -19.4932 2.00000 20 -19.4479 2.00000 21 -19.4473 2.00000 22 -19.4401 2.00000 23 -19.4146 2.00000 24 -19.3857 2.00000 25 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10.65578 2.76734 6.18175 0.006175 -0.002959 -0.016126 20.50843 6.51858 4.23394 0.008232 -0.026637 0.007919 17.60535 6.51858 5.20206 -0.008232 -0.026637 -0.007919 7.88828 1.36361 5.15542 -0.008232 0.026637 -0.007919 10.79135 1.36361 4.18729 0.008232 0.026637 0.007919 20.07300 1.42898 8.85180 -0.009676 -0.025136 -0.011108 18.04078 1.42898 0.58420 0.009676 -0.025136 0.011108 8.32371 6.45321 0.53755 0.009676 0.025136 0.011108 10.35592 6.45321 8.80516 -0.009676 0.025136 -0.011108 20.82132 2.84445 1.59972 -0.016381 0.007203 0.035624 17.29246 2.84445 7.83628 0.016381 0.007203 -0.035624 7.57538 5.03774 7.78964 0.016381 -0.007203 -0.035624 11.10425 5.03774 1.55307 -0.016381 -0.007203 0.035624 22.43091 5.32174 4.98433 -0.036685 -0.002321 -0.005178 15.68287 5.32174 4.45167 0.036685 -0.002321 0.005178 5.96579 2.56045 4.40503 0.036685 0.002321 0.005178 12.71383 2.56045 4.93769 -0.036685 0.002321 -0.005178 3.37056 2.67393 0.10257 0.027963 0.003445 -0.002091 15.30906 2.67393 9.24015 -0.027963 0.003445 0.002091 25.02614 5.20826 9.28679 -0.027963 -0.003445 0.002091 13.08764 5.20826 0.14921 0.027963 -0.003445 -0.002091 0.66757 0.00000 1.97364 0.037130 -0.000000 0.033307 18.01206 0.00000 7.36907 -0.037130 -0.000000 -0.033307 9.81390 0.00000 6.63337 -0.011513 -0.000000 0.025913 8.86572 0.00000 2.70934 0.011513 -0.000000 -0.025913 3.46745 2.74596 6.00765 0.000332 0.000252 -0.002886 15.21218 2.74596 3.33507 -0.000332 0.000252 0.002886 24.92925 5.13623 3.38171 -0.000332 -0.000252 0.002886 13.18453 5.13623 6.05429 0.000332 -0.000252 -0.002886 20.03326 5.64769 1.41460 0.011463 0.007699 0.012462 18.08052 5.64769 8.02140 -0.011463 0.007699 -0.012462 8.36344 2.23450 7.97476 -0.011463 -0.007699 -0.012462 10.31619 2.23450 1.36795 0.011463 -0.007699 0.012462 19.57454 2.33084 6.07834 0.020827 -0.007848 -0.002570 18.53924 2.33084 3.35766 -0.020827 -0.007848 0.002570 8.82216 5.55135 3.31101 -0.020827 0.007848 0.002570 9.85747 5.55135 6.03170 0.020827 0.007848 -0.002570 3.57157 2.94777 3.12860 0.015516 -0.021462 0.010124 15.10805 2.94777 6.21411 -0.015516 -0.021462 -0.010124 24.82513 4.93442 6.26076 -0.015516 0.021462 -0.010124 13.28865 4.93442 3.17524 0.015516 0.021462 0.010124 12.05531 0.00000 8.01040 0.017315 -0.000000 -0.024842 6.62431 0.00000 1.33231 -0.017315 -0.000000 0.024842 1.62579 0.00000 2.19612 -0.046633 -0.000000 -0.010979 17.05383 0.00000 7.14660 0.046633 -0.000000 0.010979 0.19162 0.00000 2.82147 0.004208 -0.000000 -0.021095 18.48800 0.00000 6.52125 -0.004208 -0.000000 0.021095 10.67834 0.00000 7.12034 0.008398 -0.000000 -0.004925 8.00129 0.00000 2.22237 -0.008398 -0.000000 0.004925 9.12218 0.00000 7.31360 0.010693 -0.000000 -0.013137 9.55745 0.00000 2.02911 -0.010693 -0.000000 0.013137 4.10730 2.40731 6.70820 -0.002527 0.002155 0.001237 14.57232 2.40731 2.63451 0.002527 0.002155 -0.001237 24.28940 5.47488 2.68116 0.002527 -0.002155 -0.001237 13.82438 5.47488 6.75484 -0.002527 -0.002155 0.001237 2.96228 1.94540 5.71718 0.001055 0.003721 0.003426 15.71734 1.94540 3.62553 -0.001055 0.003721 -0.003426 25.43442 5.93679 3.67217 -0.001055 -0.003721 -0.003426 12.67936 5.93679 5.76383 0.001055 -0.003721 0.003426 20.37136 5.27275 0.56538 -0.000922 -0.002039 -0.005242 17.74242 5.27275 8.87062 0.000922 -0.002039 0.005242 8.02535 2.60944 8.82398 0.000922 0.002039 0.005242 10.65428 2.60944 0.51873 -0.000922 0.002039 -0.005242 20.86711 5.98358 1.82947 -0.014295 -0.007634 -0.004068 17.24667 5.98358 7.60652 0.014295 -0.007634 0.004068 7.52959 1.89861 7.55988 0.014295 0.007634 0.004068 11.15003 1.89861 1.78283 -0.014295 0.007634 -0.004068 20.05561 2.56383 5.25392 -0.003786 0.004103 0.009313 18.05817 2.56383 4.18208 0.003786 0.004103 -0.009313 8.34109 5.31836 4.13543 0.003786 -0.004103 -0.009313 10.33853 5.31836 5.20728 -0.003786 -0.004103 0.009313 20.11821 1.66784 6.55022 -0.005312 0.013676 -0.026061 17.99557 1.66784 2.88578 0.005312 0.013676 0.026061 8.27849 6.21435 2.83914 0.005312 -0.013676 0.026061 10.40113 6.21435 6.50357 -0.005312 -0.013676 -0.026061 3.64778 1.96426 3.04497 -0.003477 0.019037 0.002930 15.03185 1.96426 6.29775 0.003477 0.019037 -0.002930 24.74892 5.91793 6.34439 0.003477 -0.019037 -0.002930 13.36486 5.91793 3.09161 -0.003477 -0.019037 0.002930 22.15452 3.15861 2.76606 -0.010595 0.001196 -0.005468 15.95926 3.15861 6.66994 0.010595 0.001196 0.005468 6.24219 4.72358 6.62330 0.010595 -0.001196 0.005468 12.43744 4.72358 2.71941 -0.010595 -0.001196 -0.005468 12.99723 0.00000 7.69528 -0.019035 -0.000000 0.010193 5.68239 0.00000 1.64743 0.019035 -0.000000 -0.010193 12.06447 0.00000 8.99246 0.003255 -0.000000 0.008296 6.61515 0.00000 0.35025 -0.003255 -0.000000 -0.008296 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9339070650 eV energy without entropy= -690.9339070650 energy(sigma->0) = -690.93390706 d Force = 0.3903579E-03[-0.705E-04, 0.851E-03] d Energy = 0.4295001E-03-0.391E-04 d Force =-0.3469745E+00[-0.347E+00,-0.347E+00] d Ewald =-0.7378347E+00 0.391E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.3138254E-03 (-0.3352296E-02) number of electron 560.0000016 magnetization augmentation part 35.0634595 magnetization free energy = -0.677561129054E+03 energy without entropy= -0.677561129054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5676717E-04 (-0.6725037E-04) number of electron 560.0000016 magnetization augmentation part 35.0636702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0434 1.0434 free energy = -0.677561185821E+03 energy without entropy= -0.677561185821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.4361005E-05 (-0.1414326E-05) number of electron 560.0000016 magnetization augmentation part 35.0636702 magnetization free energy = -0.677561181460E+03 energy without entropy= -0.677561181460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7364 2 -34.7364 3 -34.5791 4 -34.5791 5 -34.4380 6 -34.4380 7 -34.4380 8 -34.4380 9 -38.0878 10 -38.5637 11 -38.3416 12 -38.3416 13 -38.4664 14 -38.4664 15 -38.4664 16 -38.4664 17 -94.6255 18 -94.6255 19 -94.6255 20 -94.6255 21 -94.4985 22 -94.4985 23 -94.4985 24 -94.4985 25 -93.5543 26 -93.5543 27 -93.1096 28 -93.1096 29 -92.8822 30 -92.8822 31 -92.8822 32 -92.8822 33 -74.2366 34 -74.2366 35 -74.2366 36 -74.2366 37 -74.2983 38 -74.2983 39 -74.2983 40 -74.2983 41 -74.1513 42 -74.1513 43 -74.1513 44 -74.1513 45 -74.1839 46 -74.1839 47 -74.1839 48 -74.1839 49 -74.2036 50 -74.2036 51 -74.2036 52 -74.2036 53 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alpha+bet : -8.3119 Fermi energy: 0.1556742516 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4787 2.00000 2 -27.4787 2.00000 3 -27.3347 2.00000 4 -27.3346 2.00000 5 -27.1875 2.00000 6 -27.1873 2.00000 7 -27.1809 2.00000 8 -27.1807 2.00000 9 -23.1722 2.00000 10 -23.1603 2.00000 11 -23.1033 2.00000 12 -23.0995 2.00000 13 -23.0050 2.00000 14 -22.9992 2.00000 15 -22.9348 2.00000 16 -22.9301 2.00000 17 -19.6494 2.00000 18 -19.6265 2.00000 19 -19.4926 2.00000 20 -19.4480 2.00000 21 -19.4465 2.00000 22 -19.4402 2.00000 23 -19.4150 2.00000 24 -19.3863 2.00000 25 -19.3570 2.00000 26 -19.3516 2.00000 27 -19.3379 2.00000 28 -19.3307 2.00000 29 -19.3141 2.00000 30 -19.3044 2.00000 31 -19.2340 2.00000 32 -19.2305 2.00000 33 -19.1929 2.00000 34 -19.1908 2.00000 35 -19.1821 2.00000 36 -19.1621 2.00000 37 -19.0009 2.00000 38 -18.9495 2.00000 39 -18.9417 2.00000 40 -18.9175 2.00000 41 -18.9088 2.00000 42 -18.9045 2.00000 43 -18.8920 2.00000 44 -18.8656 2.00000 45 -18.8370 2.00000 46 -18.8142 2.00000 47 -18.8128 2.00000 48 -18.8086 2.00000 49 -18.7716 2.00000 50 -18.7713 2.00000 51 -18.7484 2.00000 52 -18.7400 2.00000 53 -18.7108 2.00000 54 -18.7067 2.00000 55 -18.6864 2.00000 56 -18.6837 2.00000 57 -18.6661 2.00000 58 -18.6588 2.00000 59 -18.6294 2.00000 60 -18.6238 2.00000 61 -18.6104 2.00000 62 -18.5984 2.00000 63 -13.2602 2.00000 64 -13.2582 2.00000 65 -12.7504 2.00000 66 -12.7474 2.00000 67 -12.7093 2.00000 68 -12.7045 2.00000 69 -12.5682 2.00000 70 -12.5636 2.00000 71 -11.0227 2.00000 72 -11.0220 2.00000 73 -11.0072 2.00000 74 -11.0031 2.00000 75 -10.9664 2.00000 76 -10.9662 2.00000 77 -10.8801 2.00000 78 -10.8775 2.00000 79 -10.8537 2.00000 80 -10.8473 2.00000 81 -10.8470 2.00000 82 -10.8464 2.00000 83 -10.7861 2.00000 84 -10.7720 2.00000 85 -10.7576 2.00000 86 -10.7498 2.00000 87 -10.7213 2.00000 88 -10.7191 2.00000 89 -10.7099 2.00000 90 -10.7028 2.00000 91 -10.6983 2.00000 92 -10.6941 2.00000 93 -10.6758 2.00000 94 -10.6747 2.00000 95 -9.1399 2.00000 96 -8.9759 2.00000 97 -8.9429 2.00000 98 -8.8413 2.00000 99 -8.7640 2.00000 100 -8.5869 2.00000 101 -8.5489 2.00000 102 -8.4031 2.00000 103 -7.8050 2.00000 104 -7.7045 2.00000 105 -7.4480 2.00000 106 -7.4145 2.00000 107 -7.3361 2.00000 108 -7.3164 2.00000 109 -7.3161 2.00000 110 -7.2795 2.00000 111 -7.2047 2.00000 112 -7.1980 2.00000 113 -7.1678 2.00000 114 -7.1629 2.00000 115 -7.1380 2.00000 116 -7.1006 2.00000 117 -7.0853 2.00000 118 -7.0434 2.00000 119 -7.0037 2.00000 120 -6.9899 2.00000 121 -6.9778 2.00000 122 -6.9515 2.00000 123 -6.8366 2.00000 124 -6.8145 2.00000 125 -6.7509 2.00000 126 -6.5478 2.00000 127 -6.5237 2.00000 128 -6.5060 2.00000 129 -6.4937 2.00000 130 -6.4230 2.00000 131 -6.3903 2.00000 132 -6.3785 2.00000 133 -6.3654 2.00000 134 -6.3076 2.00000 135 -6.2400 2.00000 136 -6.1164 2.00000 137 -6.1095 2.00000 138 -6.0172 2.00000 139 -5.9948 2.00000 140 -5.9925 2.00000 141 -5.9742 2.00000 142 -5.8787 2.00000 143 -5.8188 2.00000 144 -5.8125 2.00000 145 -5.7711 2.00000 146 -5.7660 2.00000 147 -5.5563 2.00000 148 -5.5203 2.00000 149 -5.0034 2.00000 150 -4.9991 2.00000 151 -4.6524 2.00000 152 -4.5906 2.00000 153 -4.5717 2.00000 154 -4.5547 2.00000 155 -4.5068 2.00000 156 -4.4894 2.00000 157 -4.4431 2.00000 158 -4.4183 2.00000 159 -4.3758 2.00000 160 -4.2743 2.00000 161 -4.2380 2.00000 162 -4.2375 2.00000 163 -4.2083 2.00000 164 -4.1641 2.00000 165 -4.0981 2.00000 166 -4.0970 2.00000 167 -4.0346 2.00000 168 -3.9798 2.00000 169 -3.5825 2.00000 170 -3.5605 2.00000 171 -3.5542 2.00000 172 -3.4972 2.00000 173 -3.3467 2.00000 174 -3.3382 2.00000 175 -3.3233 2.00000 176 -3.1944 2.00000 177 -3.1882 2.00000 178 -3.1670 2.00000 179 -3.1571 2.00000 180 -3.0121 2.00000 181 -3.0030 2.00000 182 -2.9846 2.00000 183 -2.9766 2.00000 184 -2.9719 2.00000 185 -2.9178 2.00000 186 -2.9013 2.00000 187 -2.8906 2.00000 188 -2.8904 2.00000 189 -2.8724 2.00000 190 -2.8398 2.00000 191 -2.7491 2.00000 192 -2.6963 2.00000 193 -2.6952 2.00000 194 -2.6883 2.00000 195 -2.6691 2.00000 196 -2.6211 2.00000 197 -2.6109 2.00000 198 -2.6051 2.00000 199 -2.5652 2.00000 200 -2.5569 2.00000 201 -2.4877 2.00000 202 -2.4133 2.00000 203 -2.4079 2.00000 204 -2.3347 2.00000 205 -2.3180 2.00000 206 -2.3041 2.00000 207 -2.2767 2.00000 208 -2.2290 2.00000 209 -2.1799 2.00000 210 -2.1518 2.00000 211 -2.0987 2.00000 212 -2.0221 2.00000 213 -2.0004 2.00000 214 -1.9242 2.00000 215 -1.9145 2.00000 216 -1.8886 2.00000 217 -1.8395 2.00000 218 -1.7430 2.00000 219 -1.7070 2.00000 220 -1.6757 2.00000 221 -1.6674 2.00000 222 -1.6183 2.00000 223 -1.4956 2.00000 224 -1.4881 2.00000 225 -1.4752 2.00000 226 -1.4370 2.00000 227 -1.3944 2.00000 228 -1.3617 2.00000 229 -1.3589 2.00000 230 -1.3426 2.00000 231 -1.3305 2.00000 232 -1.2698 2.00000 233 -1.2648 2.00000 234 -1.2353 2.00000 235 -1.1176 2.00000 236 -1.0712 2.00000 237 -1.0287 2.00000 238 -1.0282 2.00000 239 -0.9910 2.00000 240 -0.9512 2.00000 241 -0.9349 2.00000 242 -0.9342 2.00000 243 -0.8900 2.00000 244 -0.8830 2.00000 245 -0.8688 2.00000 246 -0.8234 2.00000 247 -0.7944 2.00000 248 -0.7618 2.00000 249 -0.7602 2.00000 250 -0.7524 2.00000 251 -0.7520 2.00000 252 -0.7514 2.00000 253 -0.7361 2.00000 254 -0.7003 2.00000 255 -0.6805 2.00000 256 -0.6609 2.00000 257 -0.6551 2.00000 258 -0.6383 2.00000 259 -0.6327 2.00000 260 -0.6174 2.00000 261 -0.6058 2.00000 262 -0.6037 2.00000 263 -0.5916 2.00000 264 -0.5871 2.00000 265 -0.5729 2.00000 266 -0.5451 2.00000 267 -0.5095 2.00000 268 -0.5085 2.00000 269 -0.4849 2.00000 270 -0.4656 2.00000 271 -0.4608 2.00000 272 -0.4400 2.00000 273 -0.4381 2.00000 274 -0.3833 2.00000 275 -0.3459 2.00000 276 -0.3336 2.00000 277 -0.3284 2.00000 278 -0.2996 2.00000 279 -0.1178 2.00000 280 -0.0985 2.00000 281 5.1092 0.00000 282 6.2914 0.00000 283 6.4580 0.00000 284 6.8424 0.00000 285 6.8432 0.00000 286 7.0901 0.00000 287 7.0965 0.00000 288 7.2075 0.00000 289 7.3510 0.00000 290 7.4212 0.00000 291 7.4990 0.00000 292 7.5421 0.00000 293 7.5433 0.00000 294 7.6159 0.00000 295 7.6836 0.00000 296 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-0.006854 0.000669 -0.003487 12.99712 0.00000 7.69629 -0.015500 0.000000 0.009077 5.68180 0.00000 1.64672 0.015500 0.000000 -0.009077 12.06376 0.00000 8.99323 0.004406 0.000000 0.003048 6.61516 0.00000 0.34979 -0.004406 0.000000 -0.003048 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9342305949 eV energy without entropy= -690.9342305949 energy(sigma->0) = -690.93423059 d Force = 0.3110201E-03[ 0.280E-03, 0.342E-03] d Energy = 0.3235299E-03-0.125E-04 d Force = 0.1928063E-02[ 0.186E-02, 0.200E-02] d Ewald =-0.8340514E-02 0.103E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000324 1 .order -0.000326 -0.000359 -0.000293 (g-gl).g = 0.336E-02 g.g = 0.314E-02 gl.gl = 0.163E-02 g(Force) = 0.308E-02 g(Stress)= 0.670E-04 ortho =-0.537E-04 gamma = 2.05934 trial = 0.11839 opt step = 0.47356 (harmonic = 0.64278) maximal distance =0.00651313 next E = -690.934882 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.2103491E-03 (-0.2993066E-01) number of electron 560.0000014 magnetization augmentation part 35.0642191 magnetization free energy = -0.677561396170E+03 energy without entropy= -0.677561396170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4692077E-03 (-0.5773186E-03) number of electron 560.0000014 magnetization augmentation part 35.0647934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 1.0288 free energy = -0.677561865378E+03 energy without entropy= -0.677561865378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.3492512E-04 (-0.1627888E-04) number of electron 560.0000014 magnetization augmentation part 35.0650874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 1.0753 1.9785 free energy = -0.677561830453E+03 energy without entropy= -0.677561830453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2822169E-05 (-0.9726623E-05) number of electron 560.0000014 magnetization augmentation part 35.0650874 magnetization free energy = -0.677561833275E+03 energy without entropy= -0.677561833275E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7374 2 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0.002136 3.00006 0.00000 8.54264 0.000446 0.000000 0.001429 15.67675 0.00000 0.80130 -0.000446 0.000000 -0.001429 22.58220 4.96272 7.92485 0.005422 0.000777 0.001158 15.52555 4.96272 1.51295 -0.005422 0.000777 -0.001158 5.81008 2.91989 1.46602 -0.005422 -0.000777 -0.001158 12.86673 2.91989 7.87792 0.005422 -0.000777 0.001158 9.33840 0.00000 4.67197 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48067 3.94130 4.64851 0.000000 0.000000 0.000000 14.19614 3.94130 4.69543 0.000000 0.000000 0.000000 19.26970 3.99619 2.40491 -0.002032 -0.012549 -0.004865 18.83805 3.99619 7.03289 0.002032 -0.012549 0.004865 9.12257 3.88641 6.98596 0.002032 0.012549 0.004865 9.55423 3.88641 2.35798 -0.002032 0.012549 -0.004865 20.94066 5.26154 4.87796 0.004216 0.000900 -0.008500 17.16709 5.26154 4.55983 -0.004216 0.000900 0.008500 7.45162 2.62107 4.51290 -0.004216 -0.000900 0.008500 11.22519 2.62107 4.83104 0.004216 -0.000900 -0.008500 16.77332 2.69194 9.22445 -0.002244 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0.002568 0.005176 -0.021473 17.98970 1.66685 2.89303 -0.002568 0.005176 0.021473 8.27423 6.21576 2.84610 -0.002568 -0.005176 0.021473 10.40257 6.21576 6.49784 0.002568 -0.005176 -0.021473 3.64752 1.96411 3.04530 -0.004306 0.000748 0.001287 15.02929 1.96411 6.29865 0.004306 0.000748 -0.001287 24.74476 5.91850 6.34557 0.004306 -0.000748 -0.001287 13.36299 5.91850 3.09222 -0.004306 -0.000748 0.001287 22.15103 3.15879 2.76657 0.004812 -0.006309 0.003073 15.95672 3.15879 6.67123 -0.004812 -0.006309 -0.003073 6.24125 4.72382 6.62430 -0.004812 0.006309 -0.003073 12.43556 4.72382 2.71964 0.004812 0.006309 0.003073 12.99677 0.00000 7.69934 -0.006192 0.000000 0.005977 5.68003 0.00000 1.64460 0.006192 0.000000 -0.005977 12.06162 0.00000 8.99552 0.007480 0.000000 -0.013893 6.61518 0.00000 0.34842 -0.007480 0.000000 0.013893 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9347490696 eV energy without entropy= -690.9347490696 energy(sigma->0) = -690.93474907 d Force = 0.4765039E-03[ 0.114E-03, 0.839E-03] d Energy = 0.5184747E-03-0.420E-04 d Force = 0.5021908E-02[ 0.438E-02, 0.566E-02] d Ewald =-0.2578983E-01 0.308E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) :-0.1722947E-04 (-0.1453449E-02) number of electron 560.0000014 magnetization augmentation part 35.0647357 magnetization free energy = -0.677561847682E+03 energy without entropy= -0.677561847682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2691232E-04 (-0.3797372E-04) number of electron 560.0000014 magnetization augmentation part 35.0650202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 1.0832 free energy = -0.677561874595E+03 energy without entropy= -0.677561874595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.3672503E-05 (-0.1359892E-05) number of electron 560.0000014 magnetization augmentation part 35.0650202 magnetization free energy = -0.677561870922E+03 energy without entropy= -0.677561870922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7375 2 -34.7375 3 -34.5777 4 -34.5777 5 -34.4379 6 -34.4379 7 -34.4379 8 -34.4379 9 -38.0924 10 -38.5629 11 -38.3430 12 -38.3430 13 -38.4658 14 -38.4658 15 -38.4658 16 -38.4658 17 -94.6246 18 -94.6246 19 -94.6246 20 -94.6246 21 -94.4997 22 -94.4997 23 -94.4997 24 -94.4997 25 -93.5529 26 -93.5529 27 -93.1125 28 -93.1125 29 -92.8809 30 -92.8809 31 -92.8809 32 -92.8809 33 -74.2364 34 -74.2364 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117 -38.4307 118 -38.4307 119 -38.1361 120 -38.1361 121 -38.1361 122 -38.1361 123 -37.8855 124 -37.8854 125 -37.8855 126 -37.8854 127 -38.1674 128 -38.1674 129 -38.2316 130 -38.2316 E-fermi : 0.1575 XC(G=0): -8.9169 alpha+bet : -8.3122 Fermi energy: 0.1575324261 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4797 2.00000 2 -27.4797 2.00000 3 -27.3334 2.00000 4 -27.3333 2.00000 5 -27.1874 2.00000 6 -27.1872 2.00000 7 -27.1808 2.00000 8 -27.1806 2.00000 9 -23.1767 2.00000 10 -23.1649 2.00000 11 -23.1079 2.00000 12 -23.1041 2.00000 13 -22.9995 2.00000 14 -22.9937 2.00000 15 -22.9293 2.00000 16 -22.9246 2.00000 17 -19.6488 2.00000 18 -19.6259 2.00000 19 -19.4915 2.00000 20 -19.4482 2.00000 21 -19.4443 2.00000 22 -19.4405 2.00000 23 -19.4151 2.00000 24 -19.3859 2.00000 25 -19.3568 2.00000 26 -19.3546 2.00000 27 -19.3373 2.00000 28 -19.3306 2.00000 29 -19.3142 2.00000 30 -19.3074 2.00000 31 -19.2357 2.00000 32 -19.2320 2.00000 33 -19.1939 2.00000 34 -19.1916 2.00000 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0.000000 0.000000 4.48069 3.94131 4.64854 0.000000 0.000000 0.000000 14.19611 3.94131 4.69555 0.000000 0.000000 0.000000 19.26953 3.99604 2.40497 -0.001798 -0.011041 -0.003521 18.83811 3.99604 7.03316 0.001798 -0.011041 0.003521 9.12269 3.88658 6.98614 0.001798 0.011041 0.003521 9.55411 3.88658 2.35795 -0.001798 0.011041 -0.003521 20.94060 5.26153 4.87805 0.006639 0.010574 -0.005565 17.16704 5.26153 4.56008 -0.006639 0.010574 0.005565 7.45162 2.62110 4.51306 -0.006639 -0.010574 0.005565 11.22518 2.62110 4.83103 0.006639 -0.010574 -0.005565 16.77327 2.69181 9.22449 -0.005943 -0.006207 0.002030 21.33437 2.69181 0.21364 0.005943 -0.006207 -0.002030 11.61895 5.19081 0.16662 0.005943 0.006207 -0.002030 7.05785 5.19081 9.17747 -0.005943 0.006207 0.002030 3.84713 0.00000 2.44977 0.000414 0.000000 0.006113 14.82967 0.00000 6.89433 -0.000414 0.000000 -0.006113 2.14415 0.00000 5.54745 -0.000245 0.000000 -0.001608 16.53265 0.00000 3.79664 0.000245 0.000000 0.001608 22.92677 6.12695 1.50655 0.000909 -0.002910 0.000707 15.18087 6.12695 7.93157 -0.000909 -0.002910 -0.000707 5.46545 1.75567 7.88456 -0.000909 0.002910 -0.000707 13.21135 1.75567 1.45954 0.000909 0.002910 0.000707 20.07693 3.85167 8.65742 -0.004663 0.006836 -0.003184 18.03072 3.85167 0.78071 0.004663 0.006836 0.003184 8.31529 4.03095 0.73369 0.004663 -0.006836 0.003184 10.36150 4.03095 8.61040 -0.004663 -0.006836 -0.003184 20.52724 4.10012 4.04102 -0.000417 0.007664 0.016749 17.58041 4.10012 5.39710 0.000417 0.007664 -0.016749 7.86498 3.78250 5.35009 0.000417 -0.007664 -0.016749 10.81181 3.78250 3.99401 -0.000417 -0.007664 0.016749 20.36928 5.11600 6.22931 -0.000001 -0.007232 -0.013870 17.73837 5.11600 3.20881 0.000001 -0.007232 0.013870 8.02294 2.76662 3.16180 0.000001 0.007232 0.013870 10.65385 2.76662 6.18230 -0.000001 0.007232 -0.013870 20.50556 6.51796 4.23441 -0.016305 0.008553 -0.005006 17.60208 6.51796 5.20372 0.016305 0.008553 0.005006 7.88666 1.36466 5.15670 0.016305 -0.008553 0.005006 10.79014 1.36466 4.18739 -0.016305 -0.008553 -0.005006 20.07064 1.42867 8.85348 -0.011615 -0.009988 0.000732 18.03701 1.42867 0.58465 0.011615 -0.009988 -0.000732 8.32159 6.45395 0.53763 0.011615 0.009988 -0.000732 10.35521 6.45395 8.80646 -0.011615 0.009988 0.000732 20.81799 2.84496 1.60173 -0.004371 0.002695 0.000262 17.28966 2.84496 7.83640 0.004371 0.002695 -0.000262 7.57423 5.03767 7.78938 0.004371 -0.002695 -0.000262 11.10256 5.03767 1.55471 -0.004371 -0.002695 0.000262 22.42622 5.32235 4.98502 0.010340 -0.016514 -0.000963 15.68143 5.32235 4.45311 -0.010340 -0.016514 0.000963 5.96600 2.56027 4.40609 -0.010340 0.016514 0.000963 12.71079 2.56027 4.93800 0.010340 0.016514 -0.000963 3.37077 2.67409 0.10263 0.016788 0.006191 0.003218 15.30603 2.67409 9.24147 -0.016788 0.006191 -0.003218 25.02145 5.20853 9.28848 -0.016788 -0.006191 -0.003218 13.08619 5.20853 0.14964 0.016788 -0.006191 0.003218 0.66743 0.00000 1.97423 -0.001893 0.000000 -0.000360 18.00936 0.00000 7.36986 0.001893 0.000000 0.000360 9.81442 0.00000 6.63353 0.007164 0.000000 0.016724 8.86237 0.00000 2.71057 -0.007164 0.000000 -0.016724 3.46763 2.74627 6.00812 0.000737 0.003992 -0.000129 15.20917 2.74627 3.33598 -0.000737 0.003992 0.000129 24.92459 5.13635 3.38299 -0.000737 -0.003992 0.000129 13.18305 5.13635 6.05513 0.000737 -0.003992 -0.000129 20.02946 5.64841 1.41550 -0.008653 -0.004083 0.002523 18.07819 5.64841 8.02262 0.008653 -0.004083 -0.002523 8.36277 2.23421 7.97561 0.008653 0.004083 -0.002523 10.31403 2.23421 1.36849 -0.008653 0.004083 0.002523 19.57308 2.33175 6.07764 0.004327 0.010737 -0.003146 18.53457 2.33175 3.36049 -0.004327 0.010737 0.003146 8.81915 5.55087 3.31347 -0.004327 -0.010737 0.003146 9.85765 5.55087 6.03062 0.004327 -0.010737 -0.003146 3.57116 2.94706 3.12962 -0.000296 0.005500 0.003706 15.10563 2.94706 6.21448 0.000296 0.005500 -0.003706 24.82106 4.93556 6.26149 0.000296 -0.005500 -0.003706 13.28659 4.93556 3.17663 -0.000296 -0.005500 0.003706 12.05483 0.00000 8.01319 -0.005649 0.000000 -0.002605 6.62197 0.00000 1.33091 0.005649 0.000000 0.002605 1.62467 0.00000 2.19626 -0.004479 0.000000 0.002525 17.05213 0.00000 7.14784 0.004479 0.000000 -0.002525 0.19076 0.00000 2.82116 -0.002258 0.000000 -0.003742 18.48603 0.00000 6.52293 0.002258 0.000000 0.003742 10.67861 0.00000 7.12091 0.014027 0.000000 -0.010708 7.99818 0.00000 2.22318 -0.014027 0.000000 0.010708 9.12395 0.00000 7.31431 -0.014774 0.000000 0.001864 9.55285 0.00000 2.02979 0.014774 0.000000 -0.001864 4.10699 2.40789 6.70929 -0.002210 0.000455 0.000333 14.56981 2.40789 2.63481 0.002210 0.000455 -0.000333 24.28524 5.47473 2.68182 0.002210 -0.000455 -0.000333 13.82241 5.47473 6.75630 -0.002210 -0.000455 0.000333 2.96159 1.94625 5.71818 0.000819 0.001024 0.002947 15.71521 1.94625 3.62592 -0.000819 0.001024 -0.002947 25.43063 5.93637 3.67293 -0.000819 -0.001024 -0.002947 12.67701 5.93637 5.76519 0.000819 -0.001024 0.002947 20.36838 5.27304 0.56671 -0.001467 0.001250 -0.002280 17.73927 5.27304 8.87142 0.001467 0.001250 0.002280 8.02384 2.60958 8.82440 0.001467 -0.001250 0.002280 10.65295 2.60958 0.51969 -0.001467 -0.001250 -0.002280 20.86219 5.98417 1.83144 0.002265 -0.000989 0.002591 17.24546 5.98417 7.60668 -0.002265 -0.000989 -0.002591 7.53003 1.89845 7.55967 -0.002265 0.000989 -0.002591 11.14676 1.89845 1.78443 0.002265 0.000989 0.002591 20.05102 2.56921 5.25270 0.002407 0.001485 0.002833 18.05663 2.56921 4.18542 -0.002407 0.001485 -0.002833 8.34120 5.31341 4.13841 -0.002407 -0.001485 -0.002833 10.33559 5.31341 5.20569 0.002407 -0.001485 0.002833 20.11834 1.66678 6.54406 0.006107 0.000753 -0.018284 17.98931 1.66678 2.89406 -0.006107 0.000753 0.018284 8.27388 6.21584 2.84705 -0.006107 -0.000753 0.018284 10.40291 6.21584 6.49705 0.006107 -0.000753 -0.018284 3.64752 1.96409 3.04533 -0.003895 0.000930 0.001651 15.02928 1.96409 6.29876 0.003895 0.000930 -0.001651 24.74471 5.91853 6.34578 0.003895 -0.000930 -0.001651 13.36294 5.91853 3.09235 -0.003895 -0.000930 0.001651 22.15100 3.15874 2.76675 0.004787 -0.005865 0.003318 15.95665 3.15874 6.67137 -0.004787 -0.005865 -0.003318 6.24122 4.72388 6.62436 -0.004787 0.005865 -0.003318 12.43557 4.72388 2.71974 0.004787 0.005865 0.003318 12.99688 0.00000 7.69982 -0.003840 0.000000 0.004565 5.67992 0.00000 1.64427 0.003840 0.000000 -0.004565 12.06160 0.00000 8.99570 0.006940 0.000000 -0.010948 6.61520 0.00000 0.34840 -0.006940 0.000000 0.010948 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9350128632 eV energy without entropy= -690.9350128632 energy(sigma->0) = -690.93501286 d Force = 0.2628147E-03[ 0.217E-03, 0.309E-03] d Energy = 0.2637936E-03-0.979E-06 d Force = 0.4555595E+00[ 0.455E+00, 0.456E+00] d Ewald = 0.4914085E+00-0.358E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000264 1 .order -0.000263 -0.000309 -0.000218 (g-gl).g = 0.820E-03 g.g = 0.157E-02 gl.gl = 0.314E-02 g(Force) = 0.155E-02 g(Stress)= 0.246E-04 ortho = 0.243E-03 gamma = 0.26091 trial = 0.18942 opt step = 0.63817 (harmonic = 0.63817) maximal distance =0.00295121 next E = -690.935270 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 19.8 % volume of typ 2: 5.9 % volume of typ 3: 2.5 % volume of typ 4: 2.3 % volume of typ 5: 6.2 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.061 6.074 0.301 8.435 2 2.061 6.074 0.301 8.435 3 2.078 6.107 0.343 8.528 4 2.078 6.107 0.343 8.528 5 2.060 6.082 0.314 8.456 6 2.060 6.082 0.314 8.456 7 2.060 6.082 0.314 8.456 8 2.060 6.082 0.314 8.456 9 0.271 0.433 0.299 1.004 10 0.255 0.397 0.270 0.922 11 0.278 0.440 0.297 1.015 12 0.278 0.440 0.297 1.015 13 0.267 0.412 0.275 0.954 14 0.267 0.412 0.275 0.954 15 0.267 0.412 0.275 0.954 16 0.267 0.412 0.275 0.954 17 1.050 1.916 0.842 3.808 18 1.050 1.916 0.842 3.808 19 1.050 1.916 0.842 3.808 20 1.050 1.916 0.842 3.808 21 1.050 1.911 0.832 3.793 22 1.050 1.911 0.832 3.793 23 1.050 1.911 0.832 3.793 24 1.050 1.911 0.832 3.793 25 1.319 2.865 0.004 4.188 26 1.319 2.865 0.004 4.188 27 1.319 2.854 0.003 4.176 28 1.319 2.854 0.003 4.176 29 1.318 2.871 0.004 4.193 30 1.318 2.871 0.004 4.193 31 1.318 2.871 0.004 4.193 32 1.318 2.871 0.004 4.193 33 1.260 2.932 0.014 4.207 34 1.260 2.932 0.014 4.207 35 1.260 2.932 0.014 4.207 36 1.260 2.932 0.014 4.207 37 1.263 2.929 0.015 4.206 38 1.263 2.929 0.015 4.206 39 1.263 2.929 0.015 4.206 40 1.263 2.929 0.015 4.206 41 1.264 2.934 0.016 4.214 42 1.264 2.934 0.016 4.214 43 1.264 2.934 0.016 4.214 44 1.264 2.934 0.016 4.214 45 1.264 2.935 0.016 4.215 46 1.264 2.935 0.016 4.215 47 1.264 2.935 0.016 4.215 48 1.264 2.935 0.016 4.215 49 1.260 2.931 0.015 4.206 50 1.260 2.931 0.015 4.206 51 1.260 2.931 0.015 4.206 52 1.260 2.931 0.015 4.206 53 1.263 2.927 0.015 4.205 54 1.263 2.927 0.015 4.205 55 1.263 2.927 0.015 4.205 56 1.263 2.927 0.015 4.205 57 1.260 2.937 0.015 4.212 58 1.260 2.937 0.015 4.212 59 1.260 2.937 0.015 4.212 60 1.260 2.937 0.015 4.212 61 1.271 2.905 0.018 4.194 62 1.271 2.905 0.018 4.194 63 1.271 2.905 0.018 4.194 64 1.271 2.905 0.018 4.194 65 1.233 2.991 0.013 4.236 66 1.233 2.991 0.013 4.236 67 1.231 3.005 0.012 4.248 68 1.231 3.005 0.012 4.248 69 1.240 2.976 0.012 4.228 70 1.240 2.976 0.012 4.228 71 1.240 2.976 0.012 4.228 72 1.240 2.976 0.012 4.228 73 1.244 2.972 0.013 4.229 74 1.244 2.972 0.013 4.229 75 1.244 2.972 0.013 4.229 76 1.244 2.972 0.013 4.229 77 1.239 2.985 0.013 4.237 78 1.239 2.985 0.013 4.237 79 1.239 2.985 0.013 4.237 80 1.239 2.985 0.013 4.237 81 1.234 2.997 0.012 4.243 82 1.234 2.997 0.012 4.243 83 1.234 2.997 0.012 4.243 84 1.234 2.997 0.012 4.243 85 1.241 2.965 0.013 4.219 86 1.241 2.965 0.013 4.219 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.154 0.006 0.000 0.160 90 0.154 0.006 0.000 0.160 91 0.143 0.006 0.000 0.150 92 0.143 0.006 0.000 0.150 93 0.155 0.006 0.000 0.161 94 0.155 0.006 0.000 0.161 95 0.142 0.006 0.000 0.148 96 0.142 0.006 0.000 0.148 97 0.142 0.006 0.000 0.148 98 0.142 0.006 0.000 0.148 99 0.147 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 0.149 0.006 0.000 0.155 104 0.149 0.006 0.000 0.155 105 0.149 0.006 0.000 0.155 106 0.149 0.006 0.000 0.155 107 0.147 0.006 0.000 0.153 108 0.147 0.006 0.000 0.153 109 0.147 0.006 0.000 0.153 110 0.147 0.006 0.000 0.153 111 0.149 0.006 0.000 0.155 112 0.149 0.006 0.000 0.155 113 0.149 0.006 0.000 0.155 114 0.149 0.006 0.000 0.155 115 0.150 0.006 0.000 0.157 116 0.150 0.006 0.000 0.157 117 0.150 0.006 0.000 0.157 118 0.150 0.006 0.000 0.157 119 0.147 0.006 0.000 0.154 120 0.147 0.006 0.000 0.154 121 0.147 0.006 0.000 0.154 122 0.147 0.006 0.000 0.154 123 0.145 0.006 0.000 0.151 124 0.145 0.006 0.000 0.151 125 0.145 0.006 0.000 0.151 126 0.145 0.006 0.000 0.151 127 0.147 0.006 0.000 0.153 128 0.147 0.006 0.000 0.153 129 0.149 0.006 0.000 0.155 130 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 111.77 249.91 12.32 373.99 total amount of memory used by VASP MPI-rank0 316770. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 193942. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 40009. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 231851.453 User time (sec): 231774.165 System time (sec): 77.289 Elapsed time (sec): 232432.516 Maximum memory used (kb): 401596. Average memory used (kb): N/A Minor page faults: 3186758 Major page faults: 0 Voluntary context switches: 7201