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 2023.03.02 08:55:41 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_750_D2_0.04_e4 PREC = Normal ENCUT = 750 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.040000000000000001 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= 0.0004 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0009 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_222_750_D2_0.04_e4 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 0.695 0.000 0.423- 48 2.90 45 2.90 60 2.92 57 2.92 29 3.29 32 3.29 28 3.34 26 3.35 20 3.55 17 3.55 9 4.05 4 4.27 2 0.305 0.000 0.577- 46 2.90 47 2.90 58 2.92 59 2.92 31 3.29 30 3.29 27 3.34 25 3.35 18 3.55 19 3.55 9 4.05 3 4.27 3 0.189 0.000 0.922- 61 2.85 64 2.85 52 2.86 49 2.86 27 3.20 30 3.20 31 3.20 25 3.29 22 3.46 23 3.46 10 3.93 2 4.27 7 4.34 6 4.34 4 0.811 0.000 0.078- 63 2.85 62 2.85 50 2.86 51 2.86 28 3.20 32 3.20 29 3.20 26 3.29 24 3.46 21 3.46 10 3.93 1 4.27 5 4.34 8 4.34 5 0.890 0.613 0.842- 61 2.86 41 2.87 63 2.88 83 2.89 33 2.89 69 2.97 57 3.00 29 3.15 85 3.20 22 3.45 17 3.52 11 3.69 7 3.97 14 4.05 4 4.34 6 0.497 0.613 0.158- 62 2.86 42 2.87 64 2.88 84 2.89 34 2.89 70 2.97 58 3.00 30 3.15 86 3.20 21 3.45 18 3.52 12 3.69 8 3.97 13 4.05 3 4.34 7 0.110 0.387 0.158- 63 2.86 43 2.87 61 2.88 81 2.89 35 2.89 71 2.97 59 3.00 31 3.15 86 3.20 24 3.45 19 3.52 11 3.69 5 3.97 16 4.05 3 4.34 8 0.503 0.387 0.842- 64 2.86 44 2.87 62 2.88 82 2.89 36 2.89 72 2.97 60 3.00 32 3.15 85 3.20 23 3.45 20 3.52 12 3.69 6 3.97 15 4.05 4 4.34 9 0.500 0.000 0.500- 67 2.03 68 2.03 45 2.09 47 2.09 46 2.09 48 2.09 1 4.05 2 4.05 10 0.000 0.000 0.000- 51 2.07 49 2.07 50 2.07 52 2.07 65 2.08 66 2.08 3 3.93 4 3.93 11 0.000 0.500 0.500- 81 2.06 83 2.06 69 2.06 71 2.06 57 2.10 59 2.10 5 3.69 7 3.69 12 0.500 0.500 0.500- 82 2.06 84 2.06 70 2.06 72 2.06 58 2.10 60 2.10 6 3.69 8 3.69 13 0.752 0.500 0.249- 34 2.03 37 2.07 73 2.08 78 2.08 42 2.12 53 2.12 6 4.05 14 0.748 0.500 0.751- 33 2.03 38 2.07 74 2.08 77 2.08 41 2.12 54 2.12 5 4.05 15 0.248 0.500 0.751- 36 2.03 39 2.07 75 2.08 80 2.08 44 2.12 55 2.12 8 4.05 16 0.252 0.500 0.249- 35 2.03 40 2.07 76 2.08 79 2.08 43 2.12 56 2.12 7 4.05 17 0.768 0.657 0.518- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.52 1 3.55 18 0.575 0.657 0.482- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.52 2 3.55 19 0.232 0.343 0.482- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.52 2 3.55 20 0.425 0.343 0.518- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.52 1 3.55 21 0.731 0.344 0.990- 62 1.47 34 1.49 54 1.49 50 1.52 6 3.45 4 3.46 22 0.925 0.344 0.010- 61 1.47 33 1.49 53 1.49 49 1.52 5 3.45 3 3.46 23 0.269 0.656 0.010- 64 1.47 36 1.49 56 1.49 52 1.52 8 3.45 3 3.46 24 0.075 0.656 0.990- 63 1.47 35 1.49 55 1.49 51 1.52 7 3.45 4 3.46 25 0.211 0.000 0.266- 3 3.29 2 3.35 26 0.789 0.000 0.734- 4 3.29 1 3.35 27 0.139 0.000 0.595- 3 3.20 2 3.34 28 0.861 0.000 0.405- 4 3.20 1 3.34 29 0.796 0.776 0.135- 5 3.15 4 3.20 1 3.29 30 0.428 0.776 0.865- 6 3.15 3 3.20 2 3.29 31 0.204 0.224 0.865- 7 3.15 3 3.20 2 3.29 32 0.572 0.224 0.135- 8 3.15 4 3.20 1 3.29 33 0.829 0.483 0.918- 22 1.49 14 2.03 5 2.89 34 0.689 0.483 0.082- 21 1.49 13 2.03 6 2.89 35 0.171 0.517 0.082- 24 1.49 16 2.03 7 2.89 36 0.311 0.517 0.918- 23 1.49 15 2.03 8 2.89 37 0.813 0.519 0.423- 17 1.48 13 2.07 38 0.668 0.519 0.577- 18 1.48 14 2.07 39 0.187 0.481 0.577- 19 1.48 15 2.07 40 0.332 0.481 0.423- 20 1.48 16 2.07 41 0.758 0.631 0.656- 17 1.48 14 2.12 5 2.87 42 0.611 0.631 0.344- 18 1.48 13 2.12 6 2.87 43 0.242 0.369 0.344- 19 1.48 16 2.12 7 2.87 44 0.389 0.369 0.656- 20 1.48 15 2.12 8 2.87 45 0.661 0.821 0.456- 17 1.51 9 2.09 1 2.90 46 0.518 0.821 0.544- 18 1.51 9 2.09 2 2.90 47 0.339 0.179 0.544- 19 1.51 9 2.09 2 2.90 48 0.482 0.179 0.456- 20 1.51 9 2.09 1 2.90 49 0.977 0.181 0.949- 22 1.52 10 2.07 3 2.86 50 0.842 0.181 0.051- 21 1.52 10 2.07 4 2.86 51 0.023 0.819 0.051- 24 1.52 10 2.07 4 2.86 52 0.158 0.819 0.949- 23 1.52 10 2.07 3 2.86 53 0.892 0.369 0.153- 22 1.49 13 2.12 54 0.739 0.369 0.847- 21 1.49 14 2.12 55 0.108 0.631 0.847- 24 1.49 15 2.12 56 0.261 0.631 0.153- 23 1.49 16 2.12 57 0.839 0.666 0.532- 17 1.49 11 2.10 1 2.92 5 3.00 58 0.495 0.666 0.468- 18 1.49 12 2.10 2 2.92 6 3.00 59 0.161 0.334 0.468- 19 1.49 11 2.10 2 2.92 7 3.00 60 0.505 0.334 0.532- 20 1.49 12 2.10 1 2.92 8 3.00 61 0.004 0.334 0.014- 22 1.47 3 2.85 5 2.86 7 2.88 62 0.662 0.334 0.986- 21 1.47 4 2.85 6 2.86 8 2.88 63 0.996 0.666 0.986- 24 1.47 4 2.85 7 2.86 5 2.88 64 0.338 0.666 0.014- 23 1.47 3 2.85 8 2.86 6 2.88 65 0.052 0.000 0.199- 89 0.97 87 0.98 10 2.08 66 0.948 0.000 0.801- 90 0.97 88 0.98 10 2.08 67 0.536 0.000 0.706- 93 0.97 91 1.00 9 2.03 68 0.464 0.000 0.294- 94 0.97 92 1.00 9 2.03 69 0.043 0.340 0.641- 99 0.99 95 1.01 11 2.06 5 2.97 70 0.617 0.340 0.359- 100 0.99 96 1.01 12 2.06 6 2.97 71 0.957 0.660 0.359- 101 0.99 97 1.01 11 2.06 7 2.97 72 0.383 0.660 0.641- 102 0.99 98 1.01 12 2.06 8 2.97 73 0.671 0.728 0.180- 103 0.99 107 0.99 13 2.08 74 0.600 0.728 0.820- 104 0.99 108 0.99 14 2.08 75 0.329 0.272 0.820- 105 0.99 109 0.99 15 2.08 76 0.400 0.272 0.180- 106 0.99 110 0.99 16 2.08 77 0.891 0.267 0.676- 111 0.98 115 0.99 14 2.08 78 0.842 0.267 0.324- 112 0.98 116 0.99 13 2.08 79 0.109 0.733 0.324- 113 0.98 117 0.99 16 2.08 80 0.158 0.733 0.676- 114 0.98 118 0.99 15 2.08 81 0.010 0.374 0.337- 123 0.99 119 0.99 11 2.06 7 2.89 82 0.616 0.374 0.663- 124 0.99 120 0.99 12 2.06 8 2.89 83 0.990 0.626 0.663- 125 0.99 121 0.99 11 2.06 5 2.89 84 0.384 0.626 0.337- 126 0.99 122 0.99 12 2.06 6 2.89 85 0.655 0.000 0.847- 129 0.98 127 0.99 5 3.20 8 3.20 86 0.345 0.000 0.153- 130 0.98 128 0.99 7 3.20 6 3.20 87 0.102 0.000 0.212- 65 0.98 88 0.898 0.000 0.788- 66 0.98 89 0.038 0.000 0.292- 65 0.97 90 0.962 0.000 0.708- 66 0.97 91 0.584 0.000 0.750- 67 1.00 92 0.416 0.000 0.250- 68 1.00 93 0.510 0.000 0.784- 67 0.97 94 0.490 0.000 0.216- 68 0.97 95 0.097 0.301 0.719- 69 1.01 96 0.602 0.301 0.281- 70 1.01 97 0.903 0.699 0.281- 71 1.01 98 0.398 0.699 0.719- 72 1.01 99 0.064 0.241 0.613- 69 0.99 100 0.695 0.241 0.387- 70 0.99 101 0.936 0.759 0.387- 71 0.99 102 0.305 0.759 0.613- 72 0.99 103 0.717 0.721 0.134- 73 0.99 104 0.563 0.721 0.866- 74 0.99 105 0.283 0.279 0.866- 75 0.99 106 0.437 0.279 0.134- 76 0.99 107 0.660 0.782 0.270- 73 0.99 108 0.558 0.782 0.730- 74 0.99 109 0.340 0.218 0.730- 75 0.99 110 0.442 0.218 0.270- 76 0.99 111 0.930 0.248 0.605- 77 0.98 112 0.822 0.248 0.395- 78 0.98 113 0.070 0.752 0.395- 79 0.98 114 0.178 0.752 0.605- 80 0.98 115 0.940 0.208 0.761- 77 0.99 116 0.852 0.208 0.239- 78 0.99 117 0.060 0.792 0.239- 79 0.99 118 0.148 0.792 0.761- 80 0.99 119 0.076 0.252 0.326- 81 0.99 120 0.673 0.252 0.674- 82 0.99 121 0.924 0.748 0.674- 83 0.99 122 0.327 0.748 0.326- 84 0.99 123 0.952 0.400 0.287- 81 0.99 124 0.648 0.400 0.713- 82 0.99 125 0.048 0.600 0.713- 83 0.99 126 0.352 0.600 0.287- 84 0.99 127 0.702 0.000 0.818- 85 0.99 128 0.298 0.000 0.182- 86 0.99 129 0.659 0.000 0.949- 85 0.98 130 0.341 0.000 0.051- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.9538829420 B/A-ratio = 0.8002966373 C/A-ratio = 0.4835497852 COS(beta) = -0.1141563233 Lattice vectors: A1 = ( 9.9758815200, -7.9845127100, -0.1454266600) A2 = ( 9.9758815300, 7.9845127100, -0.1454266700) A3 = ( -0.9616199600, 0.0000000000, 9.6006571600) 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 : 1527.2005 direct lattice vectors reciprocal lattice vectors 19.951763050 0.000000000 -0.290853330 0.050194175 -0.062621229 0.005027543 9.975881530 7.984512710 -0.145426670 0.000000000 0.125242458 0.000000000 -0.961619960 0.000000000 9.600657160 0.001520640 0.000000000 0.104311847 length of vectors 19.953882942 12.778568168 9.648695811 0.080412373 0.125242458 0.104322930 position of ions in fractional coordinates (direct lattice) 0.695188880 0.000000000 0.423319600 0.304811120 0.000000000 0.576680400 0.188824840 0.000000000 0.922160990 0.811175160 0.000000000 0.077839010 0.889525500 0.613148380 0.841698130 0.497326120 0.613148380 0.158301870 0.110474500 0.386851620 0.158301870 0.502673880 0.386851620 0.841698130 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751901190 0.500038640 0.249052790 0.748060170 0.500038640 0.750947210 0.248098810 0.499961360 0.750947210 0.251939830 0.499961360 0.249052790 0.768258850 0.656710510 0.518033610 0.575030640 0.656710510 0.481966390 0.231741150 0.343289490 0.481966390 0.424969360 0.343289490 0.518033610 0.731211860 0.343622770 0.990078150 0.925165370 0.343622770 0.009921850 0.268788140 0.656377230 0.009921850 0.074834630 0.656377230 0.990078150 0.211189170 0.000000000 0.265515640 0.788810830 0.000000000 0.734484360 0.138811540 0.000000000 0.595458490 0.861188460 0.000000000 0.404541510 0.796496220 0.775921940 0.135327700 0.427581840 0.775921940 0.864672300 0.203503780 0.224078060 0.864672300 0.572418160 0.224078060 0.135327700 0.828504090 0.482957960 0.917742020 0.688537950 0.482957960 0.082257980 0.171495910 0.517042040 0.082257980 0.311462050 0.517042040 0.917742020 0.812831520 0.518999910 0.422975690 0.668168570 0.518999910 0.577024310 0.187168480 0.481000090 0.577024310 0.331831430 0.481000090 0.422975690 0.757872640 0.631062260 0.656267690 0.611065100 0.631062260 0.343732310 0.242127360 0.368937740 0.343732310 0.388934900 0.368937740 0.656267690 0.660618250 0.821441050 0.456430790 0.517940690 0.821441050 0.543569210 0.339381750 0.178558950 0.543569210 0.482059310 0.178558950 0.456430790 0.976692930 0.181310860 0.948593390 0.841996200 0.181310860 0.051406610 0.023307070 0.818689140 0.051406610 0.158003800 0.818689140 0.948593390 0.892290670 0.369106280 0.152528970 0.738603050 0.369106280 0.847471030 0.107709330 0.630893720 0.847471030 0.261396950 0.630893720 0.152528970 0.838714300 0.666186190 0.532392430 0.495099510 0.666186190 0.467607570 0.161285700 0.333813810 0.467607570 0.504900490 0.333813810 0.532392430 0.003819820 0.334020450 0.014108650 0.662159730 0.334020450 0.985891350 0.996180180 0.665979550 0.985891350 0.337840270 0.665979550 0.014108650 0.052194690 0.000000000 0.198886740 0.947805310 0.000000000 0.801113260 0.536200650 0.000000000 0.705702480 0.463799350 0.000000000 0.294297520 0.043440950 0.339520760 0.640781500 0.617038280 0.339520760 0.359218500 0.956559050 0.660479240 0.359218500 0.382961720 0.660479240 0.640781500 0.671443580 0.728130360 0.180033820 0.600426060 0.728130360 0.819966180 0.328556420 0.271869640 0.819966180 0.399573940 0.271869640 0.180033820 0.890730680 0.267099440 0.675695400 0.842169880 0.267099440 0.324304600 0.109269320 0.732900560 0.324304600 0.157830120 0.732900560 0.675695400 0.009670540 0.374367040 0.336569560 0.615962420 0.374367040 0.663430440 0.990329460 0.625632960 0.663430440 0.384037580 0.625632960 0.336569560 0.655448590 0.000000000 0.847197650 0.344551410 0.000000000 0.152802350 0.101871770 0.000000000 0.212417630 0.898128230 0.000000000 0.787582370 0.038056200 0.000000000 0.291947120 0.961943800 0.000000000 0.708052880 0.583955230 0.000000000 0.750361130 0.416044770 0.000000000 0.249638870 0.509706860 0.000000000 0.784204220 0.490293140 0.000000000 0.215795780 0.096759060 0.300960120 0.719172750 0.602280820 0.300960120 0.280827250 0.903240940 0.699039880 0.280827250 0.397719180 0.699039880 0.719172750 0.064239560 0.240748010 0.613333240 0.695012430 0.240748010 0.386666760 0.935760440 0.759251990 0.386666760 0.304987570 0.759251990 0.613333240 0.716727230 0.720761320 0.133859930 0.562511450 0.720761320 0.866140070 0.283272770 0.279238680 0.866140070 0.437488550 0.279238680 0.133859930 0.659843550 0.781968110 0.270403490 0.558188350 0.781968110 0.729596510 0.340156450 0.218031890 0.729596510 0.441811650 0.218031890 0.270403490 0.930396390 0.248095830 0.604517310 0.821507780 0.248095830 0.395482690 0.069603610 0.751904170 0.395482690 0.178492220 0.751904170 0.604517310 0.940120020 0.207522260 0.760809300 0.852357720 0.207522260 0.239190700 0.059879980 0.792477740 0.239190700 0.147642280 0.792477740 0.760809300 0.075542200 0.251813670 0.326092400 0.672644130 0.251813670 0.673907600 0.924457800 0.748186330 0.673907600 0.327355870 0.748186330 0.326092400 0.951965510 0.400136810 0.287003620 0.647897670 0.400136810 0.712996380 0.048034490 0.599863190 0.712996380 0.352102330 0.599863190 0.287003620 0.701528030 0.000000000 0.818004640 0.298471970 0.000000000 0.181995360 0.659204560 0.000000000 0.949484830 0.340795440 0.000000000 0.050515170 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 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Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025097087 -0.031310615 0.002513772 0.500000000 -0.000000000 0.000000000 0.000000000 0.062621229 0.000000000 0.000000000 0.500000000 0.000000000 0.000760320 0.000000000 0.052155923 -0.000000000 -0.000000000 0.500000000 Length of vectors 0.040206186 0.062621229 0.052161465 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 -0.000000 -0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 -0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025097 -0.031311 0.002514 2.000000 0.000000 0.062621 0.000000 1.000000 0.000760 0.000000 0.052156 1.000000 0.025857 -0.031311 0.054670 2.000000 0.000760 0.062621 0.052156 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 882000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 27078 dimension x,y,z NGX = 140 NGY = 90 NGZ = 70 dimension x,y,z NGXF= 280 NGYF= 180 NGZF= 140 support grid NGXF= 280 NGYF= 180 NGZF= 140 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.66, 11.71, 12.06 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.33, 23.42, 24.12 a.u. SYSTEM = kainite_222_750_D2_0.04_e4 POSCAR = kainite_222_750_D2_0.04_e4 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = 750.0 eV 55.12 Ry 7.42 a.u. 44.56 28.53 21.55*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 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 = -.4E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.910E-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-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.75 79.28 Fermi-wavevector in a.u.,A,eV,Ry = 1.171760 2.214306 18.681105 1.373022 Thomas-Fermi vector in A = 2.308199 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 : 750.00 volume of cell : 1527.20 direct lattice vectors reciprocal lattice vectors 19.951763050 0.000000000 -0.290853330 0.050194175 -0.062621229 0.005027543 9.975881530 7.984512710 -0.145426670 0.000000000 0.125242458 0.000000000 -0.961619960 0.000000000 9.600657160 0.001520640 0.000000000 0.104311847 length of vectors 19.953882942 12.778568168 9.648695811 0.080412373 0.125242458 0.104322930 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02509709 -0.03131061 0.00251377 0.250 0.00000000 0.06262123 0.00000000 0.125 0.00076032 0.00000000 0.05215592 0.125 0.02585741 -0.03131061 0.05466970 0.250 0.00076032 0.06262123 0.05215592 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 -0.00000000 -0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 -0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69518888 0.00000000 0.42331960 0.30481112 0.00000000 0.57668040 0.18882484 0.00000000 0.92216099 0.81117516 0.00000000 0.07783901 0.88952550 0.61314838 0.84169813 0.49732612 0.61314838 0.15830187 0.11047450 0.38685162 0.15830187 0.50267388 0.38685162 0.84169813 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75190119 0.50003864 0.24905279 0.74806017 0.50003864 0.75094721 0.24809881 0.49996136 0.75094721 0.25193983 0.49996136 0.24905279 0.76825885 0.65671051 0.51803361 0.57503064 0.65671051 0.48196639 0.23174115 0.34328949 0.48196639 0.42496936 0.34328949 0.51803361 0.73121186 0.34362277 0.99007815 0.92516537 0.34362277 0.00992185 0.26878814 0.65637723 0.00992185 0.07483463 0.65637723 0.99007815 0.21118917 0.00000000 0.26551564 0.78881083 0.00000000 0.73448436 0.13881154 0.00000000 0.59545849 0.86118846 0.00000000 0.40454151 0.79649622 0.77592194 0.13532770 0.42758184 0.77592194 0.86467230 0.20350378 0.22407806 0.86467230 0.57241816 0.22407806 0.13532770 0.82850409 0.48295796 0.91774202 0.68853795 0.48295796 0.08225798 0.17149591 0.51704204 0.08225798 0.31146205 0.51704204 0.91774202 0.81283152 0.51899991 0.42297569 0.66816857 0.51899991 0.57702431 0.18716848 0.48100009 0.57702431 0.33183143 0.48100009 0.42297569 0.75787264 0.63106226 0.65626769 0.61106510 0.63106226 0.34373231 0.24212736 0.36893774 0.34373231 0.38893490 0.36893774 0.65626769 0.66061825 0.82144105 0.45643079 0.51794069 0.82144105 0.54356921 0.33938175 0.17855895 0.54356921 0.48205931 0.17855895 0.45643079 0.97669293 0.18131086 0.94859339 0.84199620 0.18131086 0.05140661 0.02330707 0.81868914 0.05140661 0.15800380 0.81868914 0.94859339 0.89229067 0.36910628 0.15252897 0.73860305 0.36910628 0.84747103 0.10770933 0.63089372 0.84747103 0.26139695 0.63089372 0.15252897 0.83871430 0.66618619 0.53239243 0.49509951 0.66618619 0.46760757 0.16128570 0.33381381 0.46760757 0.50490049 0.33381381 0.53239243 0.00381982 0.33402045 0.01410865 0.66215973 0.33402045 0.98589135 0.99618018 0.66597955 0.98589135 0.33784027 0.66597955 0.01410865 0.05219469 0.00000000 0.19888674 0.94780531 0.00000000 0.80111326 0.53620065 0.00000000 0.70570248 0.46379935 0.00000000 0.29429752 0.04344095 0.33952076 0.64078150 0.61703828 0.33952076 0.35921850 0.95655905 0.66047924 0.35921850 0.38296172 0.66047924 0.64078150 0.67144358 0.72813036 0.18003382 0.60042606 0.72813036 0.81996618 0.32855642 0.27186964 0.81996618 0.39957394 0.27186964 0.18003382 0.89073068 0.26709944 0.67569540 0.84216988 0.26709944 0.32430460 0.10926932 0.73290056 0.32430460 0.15783012 0.73290056 0.67569540 0.00967054 0.37436704 0.33656956 0.61596242 0.37436704 0.66343044 0.99032946 0.62563296 0.66343044 0.38403758 0.62563296 0.33656956 0.65544859 0.00000000 0.84719765 0.34455141 0.00000000 0.15280235 0.10187177 0.00000000 0.21241763 0.89812823 0.00000000 0.78758237 0.03805620 0.00000000 0.29194712 0.96194380 0.00000000 0.70805288 0.58395523 0.00000000 0.75036113 0.41604477 0.00000000 0.24963887 0.50970686 0.00000000 0.78420422 0.49029314 0.00000000 0.21579578 0.09675906 0.30096012 0.71917275 0.60228082 0.30096012 0.28082725 0.90324094 0.69903988 0.28082725 0.39771918 0.69903988 0.71917275 0.06423956 0.24074801 0.61333324 0.69501243 0.24074801 0.38666676 0.93576044 0.75925199 0.38666676 0.30498757 0.75925199 0.61333324 0.71672723 0.72076132 0.13385993 0.56251145 0.72076132 0.86614007 0.28327277 0.27923868 0.86614007 0.43748855 0.27923868 0.13385993 0.65984355 0.78196811 0.27040349 0.55818835 0.78196811 0.72959651 0.34015645 0.21803189 0.72959651 0.44181165 0.21803189 0.27040349 0.93039639 0.24809583 0.60451731 0.82150778 0.24809583 0.39548269 0.06960361 0.75190417 0.39548269 0.17849222 0.75190417 0.60451731 0.94012002 0.20752226 0.76080930 0.85235772 0.20752226 0.23919070 0.05987998 0.79247774 0.23919070 0.14764228 0.79247774 0.76080930 0.07554220 0.25181367 0.32609240 0.67264413 0.25181367 0.67390760 0.92445780 0.74818633 0.67390760 0.32735587 0.74818633 0.32609240 0.95196551 0.40013681 0.28700362 0.64789767 0.40013681 0.71299638 0.04803449 0.59986319 0.71299638 0.35210233 0.59986319 0.28700362 0.70152803 0.00000000 0.81800464 0.29847197 0.00000000 0.18199536 0.65920456 0.00000000 0.94948483 0.34079544 0.00000000 0.05051517 position of ions in cartesian coordinates (Angst): 13.46317123 0.00000000 3.86194835 5.52697186 0.00000000 5.44785548 2.88062005 0.00000000 8.79843118 16.10952304 0.00000000 0.51137265 23.05490388 4.89569103 7.73296560 15.88700227 4.89569103 1.28598490 5.91112074 3.08882168 1.43141156 13.07902235 3.08882168 7.87839226 9.49507155 0.00000000 4.65490191 0.00000000 0.00000000 0.00000000 4.50713079 3.99225635 4.72761524 14.48301231 3.99225635 4.58218858 19.75058648 3.99256488 2.09965853 19.19131967 3.99256488 6.91929196 9.21543814 3.99194783 7.06471863 9.77470495 3.99194783 2.24508520 21.38123332 5.24351341 4.65450922 17.56067282 5.24351341 4.36444127 7.58479130 2.74099930 4.50986794 11.40535180 2.74099930 4.79993589 17.06482690 2.74366037 9.24275356 21.87707924 2.74366037 -0.22380306 11.90119772 5.24085234 -0.07837640 7.08894538 5.24085234 9.38818022 3.95827114 0.00000000 2.48769956 15.03187195 0.00000000 6.82210427 2.19693019 0.00000000 5.67641902 16.79321290 0.00000000 3.63338481 23.50187538 6.19535859 0.95473153 15.44003076 6.19535859 8.06421896 5.46414924 1.78915412 8.20964563 13.52599386 1.78915412 1.10015820 20.46552964 3.85618397 8.49971835 18.47637651 3.85618397 0.51923214 8.50049498 4.12832874 0.66465881 10.48964811 4.12832874 8.64514502 20.98816164 4.14396138 3.74895340 17.95374451 4.14396138 5.26999709 7.97786298 3.84055133 5.41542376 11.01228011 3.84055133 3.89438007 20.78521757 5.03872464 5.98839803 18.15668858 5.03872464 3.03055246 8.18080705 2.94578807 3.17597913 10.80933604 2.94578807 6.13382470 20.93618443 6.55880650 4.07043308 18.00572152 6.55880650 4.94851742 8.02984019 1.42570621 5.09394408 10.96030310 1.42570621 4.21585974 20.38329523 1.44767887 8.79667810 18.55861071 1.44767887 0.22227241 8.58272939 6.53683384 0.36769906 10.40741391 6.53683384 8.94210475 21.33825764 2.94713378 1.15117474 17.60364850 2.94713378 7.86777576 7.62776698 5.03737893 8.01320242 11.36237612 5.03737893 1.29660140 22.86766430 5.31917210 4.77049311 16.07424185 5.31917210 4.24845738 6.09836032 2.66534061 4.39388405 12.89178277 2.66534061 4.91591978 3.39479342 2.66699053 0.08576582 15.59534967 2.66699053 9.22403800 25.57123120 5.31752218 9.07861134 13.37067495 5.31752218 -0.05966084 0.85012263 0.00000000 1.89426241 18.14002046 0.00000000 7.41554142 10.01953073 0.00000000 6.61925182 8.97061236 0.00000000 2.69055201 3.63755414 2.71090782 6.08991318 15.35258875 2.71090782 3.21989065 25.32847048 5.27360489 3.07446398 13.61343587 5.27360489 5.94448651 20.48710130 5.81376611 1.42726181 18.45480484 5.81376611 7.59168868 8.47892332 2.17074660 7.73711535 10.51121978 2.17074660 1.57268848 19.78643766 2.13265887 6.18920451 19.15546849 2.13265887 2.82974598 9.17958696 5.85185384 2.97517265 9.81055613 5.85185384 6.33463118 3.60393356 2.98913839 3.17403330 15.38620954 2.98913839 6.13577053 25.36209106 4.99537432 5.99034386 13.57981508 4.99537432 3.02860663 12.26267279 0.00000000 7.94301478 6.72747030 0.00000000 1.36678905 1.82825638 0.00000000 2.00971910 17.16188671 0.00000000 7.30008473 0.47854611 0.00000000 2.79181544 18.51159698 0.00000000 6.51798839 10.92937414 0.00000000 7.03411463 8.06076895 0.00000000 2.27568920 9.41544407 0.00000000 7.38062592 9.57469902 0.00000000 1.92917791 4.24128547 2.40301990 6.83262069 14.74885762 2.40301990 2.47718314 24.72473915 5.58149281 2.33175647 14.21716700 5.58149281 6.68719402 3.09357262 1.92225555 5.83470669 15.89657047 1.92225555 3.47509714 25.87245200 6.06225716 3.32967047 13.06945415 6.06225716 5.68928002 21.36147902 5.75492792 0.97186288 17.58042712 5.75492792 8.04708762 7.60454560 2.22958479 8.19251428 11.38559750 2.22958479 1.11728954 20.70583799 6.24363431 2.29041449 18.23606836 6.24363431 6.72853600 8.26018663 1.74087840 6.87396267 10.72995626 1.74087840 2.43584116 20.45670701 1.98092431 5.49707480 18.48519913 1.98092431 3.52187570 8.50931761 6.00358840 3.66730236 10.48082549 6.00358840 5.64250146 20.09565995 1.65696412 7.00065294 18.84624619 1.65696412 2.01829755 8.87036467 6.32754859 2.16372422 10.11977843 6.32754859 7.14607961 3.70568645 2.01060945 3.07210921 15.28445664 2.01060945 6.23769462 25.26033817 5.97390326 6.09226795 13.68156798 5.97390326 2.92668254 22.70911929 3.19489745 2.42035046 16.23278665 3.19489745 6.59860004 6.25690533 4.78961526 6.74402670 12.73323797 4.78961526 2.56577712 13.21011144 0.00000000 7.64934034 5.78003165 0.00000000 1.66046349 12.23924962 0.00000000 8.92394649 6.75089347 0.00000000 0.38585734 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 71235 k-point 2 : 0.5000-0.0000-0.0000 plane waves: 71244 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 71226 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 71276 k-point 5 : 0.5000-0.0000 0.5000 plane waves: 71232 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 71142 maximum and minimum number of plane-waves per node : 71276 71142 maximum number of plane-waves: 71276 maximum index in each direction: IXMAX= 44 IYMAX= 28 IZMAX= 21 IXMIN= -45 IYMIN= -29 IZMIN= -22 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 180 to avoid them WARNING: aliasing errors must be expected set NGY to 120 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them 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 589608. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 415227. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 76336. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 89 NGY = 57 NGZ = 43 (NGX =280 NGY =180 NGZ =140) gives a total of 218139 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 892 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.154 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4967682E+04 (-0.3435914E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -13339.54492853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.08979905 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02642057 eigenvalues EBANDS = -204.37747917 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4967.68203872 eV energy without entropy = 4967.70845929 energy(sigma->0) = 4967.69524900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5261575E+04 (-0.5129275E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -13339.54492853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.08979905 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5465.97910594 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.89316748 eV energy without entropy = -293.89316748 energy(sigma->0) = -293.89316748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.4486315E+03 (-0.4467467E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -13339.54492853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.08979905 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5914.61063229 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -742.52469383 eV energy without entropy = -742.52469383 energy(sigma->0) = -742.52469383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1115192E+02 (-0.1111646E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -13339.54492853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.08979905 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5925.76254833 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.67660987 eV energy without entropy = -753.67660987 energy(sigma->0) = -753.67660987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.4788404E+00 (-0.4786228E+00) number of electron 560.0000012 magnetization augmentation part 42.6398863 magnetization Broyden mixing: rms(total) = 0.12652E+02 rms(broyden)= 0.12652E+02 rms(prec ) = 0.13180E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -13339.54492853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.08979905 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5926.24138878 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.15545032 eV energy without entropy = -754.15545032 energy(sigma->0) = -754.15545032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7704473E+02 (-0.3233374E+02) number of electron 560.0000015 magnetization augmentation part 35.2502108 magnetization Broyden mixing: rms(total) = 0.68288E+01 rms(broyden)= 0.68287E+01 rms(prec ) = 0.68764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6386 1.6386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14178.63755322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1843.24671477 PAW double counting = 41209.46356092 -40849.79257881 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5046.57713143 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.11071563 eV energy without entropy = -677.11071563 energy(sigma->0) = -677.11071563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3258322E+00 (-0.2090006E+01) number of electron 560.0000016 magnetization augmentation part 34.9534452 magnetization Broyden mixing: rms(total) = 0.16058E+01 rms(broyden)= 0.16058E+01 rms(prec ) = 0.16460E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 1.1046 1.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14332.02784921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.72870543 PAW double counting = 58091.46369345 -57733.88123108 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4902.90613856 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.43654783 eV energy without entropy = -677.43654783 energy(sigma->0) = -677.43654783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9224051E-01 (-0.1159283E+00) number of electron 560.0000015 magnetization augmentation part 35.1947853 magnetization Broyden mixing: rms(total) = 0.37909E+00 rms(broyden)= 0.37909E+00 rms(prec ) = 0.41132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 1.0670 1.3173 2.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14355.27123762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.78562914 PAW double counting = 62699.69949772 -62343.15816611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4880.58630258 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34430733 eV energy without entropy = -677.34430733 energy(sigma->0) = -677.34430733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3453816E-01 (-0.1751919E-01) number of electron 560.0000015 magnetization augmentation part 35.1113233 magnetization Broyden mixing: rms(total) = 0.98965E-01 rms(broyden)= 0.98964E-01 rms(prec ) = 0.11657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 2.3379 1.0769 1.0769 1.7409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14390.81144528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.43551980 PAW double counting = 64079.51835805 -63723.80925228 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4846.89829791 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.37884549 eV energy without entropy = -677.37884549 energy(sigma->0) = -677.37884549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1804251E-01 (-0.4030417E-02) number of electron 560.0000015 magnetization augmentation part 35.0897263 magnetization Broyden mixing: rms(total) = 0.49269E-01 rms(broyden)= 0.49269E-01 rms(prec ) = 0.57101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 2.1624 2.1624 0.9200 1.1211 1.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14401.37119591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.15640860 PAW double counting = 64202.37790636 -63846.69354412 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4837.05273506 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.39688800 eV energy without entropy = -677.39688800 energy(sigma->0) = -677.39688800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2937858E-02 (-0.7359073E-03) number of electron 560.0000015 magnetization augmentation part 35.0976604 magnetization Broyden mixing: rms(total) = 0.20040E-01 rms(broyden)= 0.20040E-01 rms(prec ) = 0.26863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 2.5314 2.2724 1.3340 1.0648 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14403.33228137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.24040165 PAW double counting = 64077.39088532 -63721.60674256 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4835.27836103 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.39982585 eV energy without entropy = -677.39982585 energy(sigma->0) = -677.39982585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.6990235E-03 (-0.2775199E-03) number of electron 560.0000015 magnetization augmentation part 35.0972958 magnetization Broyden mixing: rms(total) = 0.80061E-02 rms(broyden)= 0.80060E-02 rms(prec ) = 0.11831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5686 2.7649 2.3933 1.6738 1.0439 1.0439 1.0301 1.0301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14406.45871859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.41614016 PAW double counting = 64081.66899947 -63725.84230528 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4832.37091277 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.40052488 eV energy without entropy = -677.40052488 energy(sigma->0) = -677.40052488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6965493E-06 (-0.9970048E-04) number of electron 560.0000015 magnetization augmentation part 35.0972958 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.65234123 Ewald energy TEWEN = -20559.80472920 -Hartree energ DENC = -14407.41495031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.44769172 PAW double counting = 64081.29437787 -63725.44072754 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4831.47318806 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.40052418 eV energy without entropy = -677.40052418 energy(sigma->0) = -677.40052418 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5483 2 -35.5483 3 -35.2009 4 -35.2009 5 -35.0895 6 -35.0895 7 -35.0895 8 -35.0895 9 -39.1122 10 -39.1799 11 -39.0523 12 -39.0523 13 -39.0600 14 -39.0600 15 -39.0600 16 -39.0600 17 -95.1348 18 -95.1348 19 -95.1348 20 -95.1348 21 -94.8887 22 -94.8887 23 -94.8887 24 -94.8887 25 -93.8952 26 -93.8952 27 -93.3846 28 -93.3846 29 -93.2346 30 -93.2346 31 -93.2346 32 -93.2346 33 -74.4453 34 -74.4453 35 -74.4453 36 -74.4453 37 -74.6200 38 -74.6200 39 -74.6200 40 -74.6200 41 -74.6245 42 -74.6245 43 -74.6245 44 -74.6245 45 -74.8138 46 -74.8138 47 -74.8138 48 -74.8138 49 -74.6418 50 -74.6418 51 -74.6418 52 -74.6418 53 -74.5332 54 -74.5332 55 -74.5332 56 -74.5332 57 -74.7187 58 -74.7187 59 -74.7187 60 -74.7187 61 -74.2193 62 -74.2193 63 -74.2193 64 -74.2193 65 -75.1600 66 -75.1600 67 -74.8199 68 -74.8199 69 -75.1069 70 -75.1069 71 -75.1069 72 -75.1069 73 -74.8847 74 -74.8847 75 -74.8847 76 -74.8847 77 -75.2509 78 -75.2509 79 -75.2509 80 -75.2509 81 -75.1376 82 -75.1376 83 -75.1376 84 -75.1376 85 -75.0048 86 -75.0048 87 -38.6681 88 -38.6681 89 -39.0542 90 -39.0542 91 -37.9621 92 -37.9621 93 -38.8875 94 -38.8875 95 -38.2614 96 -38.2614 97 -38.2614 98 -38.2614 99 -38.5853 100 -38.5853 101 -38.5853 102 -38.5853 103 -38.3138 104 -38.3138 105 -38.3138 106 -38.3138 107 -38.5065 108 -38.5065 109 -38.5065 110 -38.5065 111 -39.0040 112 -39.0040 113 -39.0040 114 -39.0040 115 -38.6691 116 -38.6690 117 -38.6691 118 -38.6690 119 -38.6406 120 -38.6406 121 -38.6406 122 -38.6406 123 -38.4934 124 -38.4934 125 -38.4934 126 -38.4934 127 -38.5308 128 -38.5308 129 -38.6676 130 -38.6676 E-fermi : -0.2271 XC(G=0): -8.5332 alpha+bet : -7.7143 Fermi energy: -0.2271362262 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2643 2.00000 2 -28.2643 2.00000 3 -27.9332 2.00000 4 -27.9331 2.00000 5 -27.8180 2.00000 6 -27.8180 2.00000 7 -27.8113 2.00000 8 -27.8112 2.00000 9 -23.5666 2.00000 10 -23.5577 2.00000 11 -23.5050 2.00000 12 -23.5019 2.00000 13 -23.2885 2.00000 14 -23.2823 2.00000 15 -23.2258 2.00000 16 -23.2210 2.00000 17 -20.0357 2.00000 18 -20.0127 2.00000 19 -19.9550 2.00000 20 -19.9439 2.00000 21 -19.9154 2.00000 22 -19.8974 2.00000 23 -19.8761 2.00000 24 -19.8654 2.00000 25 -19.8103 2.00000 26 -19.8079 2.00000 27 -19.7934 2.00000 28 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-0.002347 -0.000000 0.025230 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7341551692 eV energy without entropy= -689.7341551692 energy(sigma->0) = -689.73415517 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1206993E-01 (-0.1476417E+00) number of electron 560.0000011 magnetization augmentation part 35.1135292 magnetization free energy = -0.677412594812E+03 energy without entropy= -0.677412594812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6950907E-03 (-0.3724746E-02) number of electron 560.0000011 magnetization augmentation part 35.0943890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 1.0078 free energy = -0.677413289902E+03 energy without entropy= -0.677413289902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6308044E-03 (-0.2401215E-03) number of electron 560.0000011 magnetization augmentation part 35.0909974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 1.1993 1.5257 free energy = -0.677412659098E+03 energy without entropy= -0.677412659098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1751602E-03 (-0.8221459E-04) number of electron 560.0000011 magnetization augmentation part 35.0947245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.1200 0.9301 0.9301 free energy = -0.677412483938E+03 energy without entropy= -0.677412483938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2711226E-04 (-0.1045753E-04) number of electron 560.0000011 magnetization augmentation part 35.0947245 magnetization free energy = -0.677412456825E+03 energy without entropy= -0.677412456825E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5510 2 -35.5510 3 -35.1987 4 -35.1987 5 -35.0831 6 -35.0831 7 -35.0831 8 -35.0831 9 -39.1191 10 -39.1797 11 -39.0554 12 -39.0554 13 -39.0743 14 -39.0743 15 -39.0743 16 -39.0743 17 -95.1432 18 -95.1432 19 -95.1432 20 -95.1432 21 -94.8788 22 -94.8788 23 -94.8788 24 -94.8788 25 -93.8991 26 -93.8991 27 -93.3910 28 -93.3910 29 -93.2405 30 -93.2405 31 -93.2405 32 -93.2405 33 -74.4485 34 -74.4485 35 -74.4485 36 -74.4485 37 -74.6298 38 -74.6299 39 -74.6298 40 -74.6299 41 -74.6432 42 -74.6432 43 -74.6432 44 -74.6432 45 -74.8149 46 -74.8149 47 -74.8149 48 -74.8149 49 -74.6366 50 -74.6366 51 -74.6366 52 -74.6366 53 -74.5338 54 -74.5338 55 -74.5338 56 -74.5338 57 -74.7142 58 -74.7142 59 -74.7142 60 -74.7142 61 -74.1995 62 -74.1996 63 -74.1995 64 -74.1996 65 -75.1628 66 -75.1628 67 -74.8275 68 -74.8275 69 -75.1050 70 -75.1050 71 -75.1050 72 -75.1050 73 -74.8898 74 -74.8898 75 -74.8898 76 -74.8898 77 -75.2654 78 -75.2654 79 -75.2654 80 -75.2654 81 -75.1367 82 -75.1367 83 -75.1367 84 -75.1367 85 -75.0114 86 -75.0114 87 -38.6538 88 -38.6538 89 -39.0634 90 -39.0634 91 -37.9604 92 -37.9604 93 -38.9220 94 -38.9220 95 -38.2220 96 -38.2220 97 -38.2220 98 -38.2220 99 -38.5979 100 -38.5979 101 -38.5979 102 -38.5979 103 -38.3288 104 -38.3288 105 -38.3288 106 -38.3288 107 -38.5112 108 -38.5111 109 -38.5112 110 -38.5111 111 -39.0170 112 -39.0170 113 -39.0170 114 -39.0170 115 -38.6962 116 -38.6961 117 -38.6962 118 -38.6961 119 -38.6356 120 -38.6356 121 -38.6356 122 -38.6356 123 -38.4898 124 -38.4898 125 -38.4898 126 -38.4898 127 -38.5277 128 -38.5277 129 -38.6869 130 -38.6869 E-fermi : -0.2325 XC(G=0): -8.5302 alpha+bet : -7.7100 Fermi energy: -0.2324517206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2672 2.00000 2 -28.2672 2.00000 3 -27.9309 2.00000 4 -27.9309 2.00000 5 -27.8115 2.00000 6 -27.8115 2.00000 7 -27.8048 2.00000 8 -27.8047 2.00000 9 -23.5611 2.00000 10 -23.5522 2.00000 11 -23.4993 2.00000 12 -23.4962 2.00000 13 -23.2989 2.00000 14 -23.2929 2.00000 15 -23.2363 2.00000 16 -23.2316 2.00000 17 -20.0509 2.00000 18 -20.0278 2.00000 19 -19.9763 2.00000 20 -19.9622 2.00000 21 -19.9122 2.00000 22 -19.8944 2.00000 23 -19.8829 2.00000 24 -19.8748 2.00000 25 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-0.000000 0.014182 15.03064 0.00000 6.82476 0.002571 0.000000 -0.014182 2.19802 -0.00000 5.67844 0.007627 -0.000000 0.017081 16.79084 0.00000 3.63564 -0.007627 0.000000 -0.017081 23.49799 6.19810 0.95771 -0.002857 -0.009632 -0.000011 15.43985 6.19810 8.06831 0.002857 -0.009632 0.000011 5.46536 1.79058 8.21234 0.002857 0.009632 0.000011 13.52350 1.79058 1.10174 -0.002857 0.009632 -0.000011 20.46519 3.85791 8.50723 -0.038997 0.050403 -0.037081 18.47265 3.85791 0.51878 0.038997 0.050403 0.037081 8.49816 4.13077 0.66281 0.038997 -0.050403 0.037081 10.49070 4.13077 8.65126 -0.038997 -0.050403 -0.037081 20.98592 4.14365 3.75008 0.013572 0.050587 0.053850 17.95192 4.14365 5.27594 -0.013572 0.050587 -0.053850 7.97743 3.84503 5.41997 -0.013572 -0.050587 -0.053850 11.01143 3.84503 3.89411 0.013572 -0.050587 0.053850 20.78475 5.04393 5.99363 -0.021358 0.008805 0.022412 18.15309 5.04393 3.03239 0.021358 0.008805 -0.022412 8.17860 2.94475 3.17642 0.021358 -0.008805 -0.022412 10.81026 2.94475 6.13766 -0.021358 -0.008805 0.022412 20.93417 6.56253 4.07447 -0.014154 -0.040002 0.003162 18.00367 6.56253 4.95155 0.014154 -0.040002 -0.003162 8.02918 1.42615 5.09558 0.014154 0.040002 -0.003162 10.95968 1.42615 4.21850 -0.014154 0.040002 0.003162 20.38261 1.44768 8.80098 0.002853 0.000267 -0.000965 18.55523 1.44768 0.22503 -0.002853 0.000267 0.000965 8.58074 6.54100 0.36906 -0.002853 -0.000267 0.000965 10.40812 6.54100 8.94501 0.002853 -0.000267 -0.000965 21.33711 2.94945 1.15268 -0.037351 0.012971 0.062029 17.60073 2.94945 7.87333 0.037351 0.012971 -0.062029 7.62624 5.03923 8.01737 0.037351 -0.012971 -0.062029 11.36262 5.03923 1.29671 -0.037351 -0.012971 0.062029 22.86358 5.32307 4.77498 -0.016797 -0.006593 -0.009142 16.07426 5.32307 4.25103 0.016797 -0.006593 0.009142 6.09977 2.66561 4.39506 0.016797 0.006593 0.009142 12.88909 2.66561 4.91901 -0.016797 0.006593 -0.009142 3.39305 2.66903 0.08708 0.012850 -0.002791 0.002920 15.59581 2.66903 9.22700 -0.012850 -0.002791 -0.002920 25.57030 5.31965 9.08297 -0.012850 0.002791 -0.002920 13.36754 5.31965 -0.05695 0.012850 0.002791 0.002920 0.84723 -0.00000 1.89506 0.036139 0.000000 0.021834 18.14163 0.00000 7.41901 -0.036139 -0.000000 -0.021834 10.01763 0.00000 6.62173 0.064046 0.000000 -0.050774 8.97122 0.00000 2.69234 -0.064046 -0.000000 0.050774 3.63632 2.71267 6.08996 0.069224 -0.010564 0.086181 15.35254 2.71267 3.22411 -0.069224 -0.010564 -0.086181 25.32703 5.27601 3.08008 -0.069224 0.010564 -0.086181 13.61081 5.27601 5.94593 0.069224 0.010564 0.086181 20.48534 5.81650 1.43044 -0.034148 -0.006414 0.020433 18.45250 5.81650 7.59558 0.034148 -0.006414 -0.020433 8.47801 2.17218 7.73961 0.034148 0.006414 -0.020433 10.51085 2.17218 1.57447 -0.034148 0.006414 0.020433 19.78411 2.13331 6.19290 0.002113 0.015917 -0.046405 19.15373 2.13331 2.83312 -0.002113 0.015917 0.046405 9.17924 5.85537 2.97715 -0.002113 -0.015917 0.046405 9.80962 5.85537 6.33693 0.002113 -0.015917 -0.046405 3.60454 2.99079 3.17539 0.001413 -0.014496 -0.005802 15.38432 2.99079 6.13869 -0.001413 -0.014496 0.005802 25.35881 4.99789 5.99465 -0.001413 0.014496 0.005802 13.57903 4.99789 3.03136 0.001413 0.014496 -0.005802 12.26136 0.00000 7.94615 0.014402 0.000000 -0.054645 6.72750 0.00000 1.36793 -0.014402 -0.000000 0.054645 1.82711 -0.00000 2.01147 -0.095484 -0.000000 0.004755 17.16175 0.00000 7.30261 0.095484 0.000000 -0.004755 0.47773 -0.00000 2.79335 -0.038284 -0.000000 0.023850 18.51113 0.00000 6.52072 0.038284 0.000000 -0.023850 10.92887 0.00000 7.03637 -0.037583 -0.000000 -0.022154 8.05999 0.00000 2.27770 0.037583 0.000000 0.022154 9.41483 0.00000 7.38192 -0.058428 -0.000000 0.041920 9.57403 0.00000 1.93215 0.058428 0.000000 -0.041920 4.24246 2.40346 6.83510 -0.049335 0.028315 -0.068063 14.74640 2.40346 2.47898 0.049335 0.028315 0.068063 24.72089 5.58522 2.33494 0.049335 -0.028315 0.068063 14.21695 5.58522 6.69107 -0.049335 -0.028315 -0.068063 3.09415 1.92319 5.83734 -0.021161 -0.026286 0.004879 15.89471 1.92319 3.47673 0.021161 -0.026286 -0.004879 25.86920 6.06549 3.33270 0.021161 0.026286 -0.004879 13.06864 6.06549 5.69331 -0.021161 0.026286 0.004879 21.35873 5.75830 0.97518 0.039425 0.005932 -0.010090 17.57911 5.75830 8.05084 -0.039425 0.005932 0.010090 7.60462 2.23038 8.19487 -0.039425 -0.005932 0.010090 11.38424 2.23038 1.11921 0.039425 -0.005932 -0.010090 20.70174 6.24840 2.29322 -0.025519 0.023305 -0.015326 18.23610 6.24840 6.73279 0.025519 0.023305 0.015326 8.26161 1.74028 6.87682 0.025519 -0.023305 0.015326 10.72725 1.74028 2.43725 -0.025519 -0.023305 -0.015326 20.45634 1.98261 5.50223 0.025056 0.021433 0.018869 18.48150 1.98261 3.52379 -0.025056 0.021433 -0.018869 8.50701 6.00607 3.66782 -0.025056 -0.021433 -0.018869 10.48185 6.00607 5.64626 0.025056 -0.021433 0.018869 20.09575 1.65899 7.00260 0.041750 -0.003286 0.012619 18.84209 1.65899 2.02342 -0.041750 -0.003286 -0.012619 8.86760 6.32969 2.16745 -0.041750 0.003286 -0.012619 10.12126 6.32969 7.14663 0.041750 0.003286 0.012619 3.70511 2.01171 3.07343 -0.007505 0.018387 0.009056 15.28375 2.01171 6.24065 0.007505 0.018387 -0.009056 25.25824 5.97697 6.09662 0.007505 -0.018387 -0.009056 13.67960 5.97697 2.92940 -0.007505 -0.018387 0.009056 22.70684 3.19667 2.42405 0.024254 0.002861 0.005981 16.23100 3.19667 6.60197 -0.024254 0.002861 -0.005981 6.25651 4.79201 6.74600 -0.024254 -0.002861 -0.005981 12.73235 4.79201 2.56808 0.024254 -0.002861 0.005981 13.20948 0.00000 7.65239 -0.022915 -0.000000 -0.001037 5.77938 0.00000 1.66169 0.022915 0.000000 0.001037 12.23895 0.00000 8.92598 -0.005133 -0.000000 0.025678 6.74991 0.00000 0.38810 0.005133 0.000000 -0.025678 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7372333324 eV energy without entropy= -689.7372333324 energy(sigma->0) = -689.73723333 d Force = 0.2574610E-02[-0.304E-02, 0.819E-02] d Energy = 0.3078163E-02-0.504E-03 d Force =-0.1992816E+01[-0.201E+01,-0.198E+01] d Ewald =-0.6657014E+01 0.466E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.003078 1 .order -0.003195 -0.009156 0.002767 (g-gl).g = 0.916E-02 g.g = 0.916E-02 gl.gl = 0.000E+00 g(Force) = 0.819E-02 g(Stress)= 0.971E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.76794 (harmonic = 0.76794) maximal distance =0.00243212 next E = -689.737671 (d E = -0.00352) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1720484E-02 (-0.7990673E-02) number of electron 560.0000012 magnetization augmentation part 35.0908876 magnetization free energy = -0.677410763454E+03 energy without entropy= -0.677410763454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1929715E-05 (-0.1991434E-03) number of electron 560.0000012 magnetization augmentation part 35.0958283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.677410765384E+03 energy without entropy= -0.677410765384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3902786E-04 (-0.1456397E-04) number of electron 560.0000012 magnetization augmentation part 35.0958283 magnetization free energy = -0.677410726356E+03 energy without entropy= -0.677410726356E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5500 2 -35.5500 3 -35.1962 4 -35.1962 5 -35.0807 6 -35.0807 7 -35.0807 8 -35.0807 9 -39.1191 10 -39.1775 11 -39.0536 12 -39.0536 13 -39.0718 14 -39.0718 15 -39.0718 16 -39.0718 17 -95.1420 18 -95.1420 19 -95.1420 20 -95.1420 21 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0.007946 15.28391 2.01145 6.23996 0.007920 0.014742 -0.007946 25.25873 5.97626 6.09561 0.007920 -0.014742 -0.007946 13.68006 5.97626 2.92877 -0.007920 -0.014742 0.007946 22.70737 3.19626 2.42319 0.020793 0.002766 0.004027 16.23141 3.19626 6.60118 -0.020793 0.002766 -0.004027 6.25660 4.79146 6.74554 -0.020793 -0.002766 -0.004027 12.73256 4.79146 2.56754 0.020793 -0.002766 0.004027 13.20963 0.00000 7.65168 -0.016334 -0.000000 -0.001605 5.77953 0.00000 1.66140 0.016334 0.000000 0.001605 12.23902 0.00000 8.92550 -0.003326 -0.000000 0.014553 6.75014 0.00000 0.38758 0.003326 0.000000 -0.014553 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7375585684 eV energy without entropy= -689.7375585684 energy(sigma->0) = -689.73755857 d Force = 0.4199524E-03[ 0.135E-03, 0.705E-03] d Energy = 0.3252360E-03 0.947E-04 d Force = 0.4659806E+00[ 0.465E+00, 0.467E+00] d Ewald = 0.1547447E+01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.8414965E-02 (-0.3960765E-01) number of electron 560.0000011 magnetization augmentation part 35.1053530 magnetization free energy = -0.677419180349E+03 energy without entropy= -0.677419180349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7884492E-04 (-0.1055605E-02) number of electron 560.0000011 magnetization augmentation part 35.0936787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 1.1159 free energy = -0.677419259194E+03 energy without entropy= -0.677419259194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1938155E-03 (-0.7106635E-04) number of electron 560.0000011 magnetization augmentation part 35.0907729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 1.1905 1.3347 free energy = -0.677419065378E+03 energy without entropy= -0.677419065378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5211600E-04 (-0.1340084E-04) number of electron 560.0000011 magnetization augmentation part 35.0907729 magnetization free energy = -0.677419013262E+03 energy without entropy= -0.677419013262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5538 2 -35.5538 3 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0.010597 0.010339 0.020135 24.71958 5.58613 2.33581 0.010597 -0.010339 0.020135 14.21529 5.58613 6.69084 -0.010597 -0.010339 -0.020135 3.09357 1.92313 5.83853 0.000587 0.004093 0.014419 15.89378 1.92313 3.47645 -0.000587 0.004093 -0.014419 25.86754 6.06711 3.33229 -0.000587 -0.004093 -0.014419 13.06733 6.06711 5.69437 0.000587 -0.004093 0.014419 21.35786 5.75964 0.97491 0.002979 0.008609 0.011940 17.57701 5.75964 8.05175 -0.002979 0.008609 -0.011940 7.60326 2.23059 8.19591 -0.002979 -0.008609 -0.011940 11.38410 2.23059 1.11908 0.002979 -0.008609 0.011940 20.69921 6.25054 2.29282 -0.022071 0.023123 -0.008582 18.23566 6.25054 6.73383 0.022071 0.023123 0.008582 8.26190 1.73970 6.87800 0.022071 -0.023123 0.008582 10.72545 1.73970 2.43699 -0.022071 -0.023123 -0.008582 20.45579 1.98359 5.50344 0.035935 0.022190 -0.002551 18.47908 1.98359 3.52322 -0.035935 0.022190 0.002551 8.50532 6.00664 3.66738 -0.035935 -0.022190 0.002551 10.48203 6.00664 5.64761 0.035935 -0.022190 -0.002551 20.09555 1.65967 7.00270 0.023998 0.013177 -0.008929 18.83931 1.65967 2.02395 -0.023998 0.013177 0.008929 8.86556 6.33057 2.16812 -0.023998 -0.013177 0.008929 10.12180 6.33057 7.14687 0.023998 -0.013177 -0.008929 3.70450 2.01243 3.07400 -0.004328 0.000619 0.007776 15.28285 2.01243 6.24099 0.004328 0.000619 -0.007776 25.25661 5.97781 6.09682 0.004328 -0.000619 -0.007776 13.67826 5.97781 2.92983 -0.004328 -0.000619 0.007776 22.70572 3.19737 2.42418 0.012719 0.005590 -0.001596 16.22915 3.19737 6.60248 -0.012719 0.005590 0.001596 6.25539 4.79286 6.74664 -0.012719 -0.005590 0.001596 12.73196 4.79286 2.56834 0.012719 -0.005590 -0.001596 13.20809 0.00000 7.65310 -0.003505 0.000000 -0.009718 5.77926 0.00000 1.66189 0.003505 -0.000000 0.009718 12.23790 0.00000 8.92692 -0.005615 0.000000 -0.018874 6.74945 0.00000 0.38806 0.005615 -0.000000 0.018874 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7399216195 eV energy without entropy= -689.7399216195 energy(sigma->0) = -689.73992162 d Force = 0.2190589E-02[ 0.483E-03, 0.390E-02] d Energy = 0.2363051E-02-0.172E-03 d Force =-0.1589426E+00[-0.158E+00,-0.160E+00] d Ewald =-0.3329640E+01 0.317E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002363 1 .order -0.002323 -0.004105 -0.000541 (g-gl).g = 0.990E-02 g.g = 0.955E-02 gl.gl = 0.916E-02 g(Force) = 0.933E-02 g(Stress)= 0.217E-03 ortho =-0.354E-03 gamma = 1.08157 trial = 0.44788 opt step = 0.51587 (harmonic = 0.51587) maximal distance =0.00261870 next E = -689.739923 (d E = -0.00236) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.8826929E-03 (-0.8961414E-03) number of electron 560.0000011 magnetization augmentation part 35.0935952 magnetization free energy = -0.677419948071E+03 energy without entropy= -0.677419948071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6321919E-05 (-0.2316794E-04) number of electron 560.0000011 magnetization augmentation part 35.0935952 magnetization free energy = -0.677419941749E+03 energy without entropy= -0.677419941749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5544 2 -35.5544 3 -35.2059 4 -35.2059 5 -35.0837 6 -35.0837 7 -35.0837 8 -35.0837 9 -39.1217 10 -39.1912 11 -39.0624 12 -39.0624 13 -39.0731 14 -39.0731 15 -39.0731 16 -39.0731 17 -95.1415 18 -95.1415 19 -95.1415 20 -95.1415 21 -94.8845 22 -94.8845 23 -94.8845 24 -94.8845 25 -93.8975 26 -93.8975 27 -93.3997 28 -93.3997 29 -93.2401 30 -93.2402 31 -93.2401 32 -93.2402 33 -74.4378 34 -74.4378 35 -74.4378 36 -74.4378 37 -74.6450 38 -74.6450 39 -74.6450 40 -74.6450 41 -74.6250 42 -74.6250 43 -74.6250 44 -74.6250 45 -74.8150 46 -74.8150 47 -74.8150 48 -74.8150 49 -74.6525 50 -74.6525 51 -74.6525 52 -74.6525 53 -74.5261 54 -74.5261 55 -74.5261 56 -74.5261 57 -74.7116 58 -74.7116 59 -74.7116 60 -74.7116 61 -74.2156 62 -74.2156 63 -74.2156 64 -74.2156 65 -75.1716 66 -75.1716 67 -74.8288 68 -74.8288 69 -75.1125 70 -75.1125 71 -75.1125 72 -75.1125 73 -74.8874 74 -74.8874 75 -74.8874 76 -74.8874 77 -75.2698 78 -75.2698 79 -75.2698 80 -75.2698 81 -75.1421 82 -75.1421 83 -75.1421 84 -75.1421 85 -75.0088 86 -75.0088 87 -38.6800 88 -38.6800 89 -39.0626 90 -39.0626 91 -37.9720 92 -37.9720 93 -38.8982 94 -38.8982 95 -38.2501 96 -38.2500 97 -38.2501 98 -38.2500 99 -38.5921 100 -38.5921 101 -38.5921 102 -38.5921 103 -38.3127 104 -38.3127 105 -38.3127 106 -38.3127 107 -38.5142 108 -38.5141 109 -38.5142 110 -38.5141 111 -39.0280 112 -39.0280 113 -39.0280 114 -39.0280 115 -38.6932 116 -38.6931 117 -38.6932 118 -38.6931 119 -38.6439 120 -38.6439 121 -38.6439 122 -38.6439 123 -38.4957 124 -38.4958 125 -38.4957 126 -38.4958 127 -38.5335 128 -38.5335 129 -38.6718 130 -38.6718 E-fermi : -0.2505 XC(G=0): -8.5290 alpha+bet : -7.7077 Fermi energy: -0.2504832833 k-point 1 : 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2.00000 49 -19.2009 2.00000 50 -19.1583 2.00000 51 -19.1379 2.00000 52 -19.1101 2.00000 53 -19.1050 2.00000 54 -19.0993 2.00000 55 -19.0474 2.00000 56 -19.0438 2.00000 57 -19.0407 2.00000 58 -19.0332 2.00000 59 -19.0080 2.00000 60 -18.9872 2.00000 61 -18.9489 2.00000 62 -18.9232 2.00000 63 -13.5556 2.00000 64 -13.5542 2.00000 65 -12.9992 2.00000 66 -12.9931 2.00000 67 -12.9572 2.00000 68 -12.9544 2.00000 69 -12.8523 2.00000 70 -12.8486 2.00000 71 -11.7746 2.00000 72 -11.7745 2.00000 73 -11.7688 2.00000 74 -11.7672 2.00000 75 -11.7429 2.00000 76 -11.7427 2.00000 77 -11.4671 2.00000 78 -11.4650 2.00000 79 -11.4388 2.00000 80 -11.4356 2.00000 81 -11.4269 2.00000 82 -11.4257 2.00000 83 -11.3907 2.00000 84 -11.3835 2.00000 85 -11.3551 2.00000 86 -11.3500 2.00000 87 -11.3255 2.00000 88 -11.3217 2.00000 89 -11.2986 2.00000 90 -11.2956 2.00000 91 -11.2950 2.00000 92 -11.2940 2.00000 93 -11.2820 2.00000 94 -11.2812 2.00000 95 -9.6120 2.00000 96 -9.4457 2.00000 97 -9.4130 2.00000 98 -9.2868 2.00000 99 -9.2426 2.00000 100 -9.0421 2.00000 101 -9.0332 2.00000 102 -8.8764 2.00000 103 -8.0903 2.00000 104 -7.9653 2.00000 105 -7.8797 2.00000 106 -7.8345 2.00000 107 -7.8304 2.00000 108 -7.7998 2.00000 109 -7.7782 2.00000 110 -7.7639 2.00000 111 -7.7009 2.00000 112 -7.6653 2.00000 113 -7.6476 2.00000 114 -7.6291 2.00000 115 -7.5742 2.00000 116 -7.5729 2.00000 117 -7.5470 2.00000 118 -7.5391 2.00000 119 -7.4984 2.00000 120 -7.4879 2.00000 121 -7.4306 2.00000 122 -7.3586 2.00000 123 -7.3446 2.00000 124 -7.2195 2.00000 125 -7.1484 2.00000 126 -7.1373 2.00000 127 -7.1041 2.00000 128 -7.0465 2.00000 129 -6.9419 2.00000 130 -6.9053 2.00000 131 -6.7989 2.00000 132 -6.7891 2.00000 133 -6.7481 2.00000 134 -6.7433 2.00000 135 -6.6939 2.00000 136 -6.6458 2.00000 137 -6.5703 2.00000 138 -6.5368 2.00000 139 -6.5231 2.00000 140 -6.4109 2.00000 141 -6.4069 2.00000 142 -6.3892 2.00000 143 -6.2611 2.00000 144 -6.2523 2.00000 145 -6.1147 2.00000 146 -6.1112 2.00000 147 -5.9214 2.00000 148 -5.8813 2.00000 149 -5.5014 2.00000 150 -5.4680 2.00000 151 -5.3093 2.00000 152 -5.2825 2.00000 153 -5.0960 2.00000 154 -5.0768 2.00000 155 -5.0526 2.00000 156 -4.9889 2.00000 157 -4.9732 2.00000 158 -4.8219 2.00000 159 -4.7263 2.00000 160 -4.7002 2.00000 161 -4.6738 2.00000 162 -4.5868 2.00000 163 -4.5645 2.00000 164 -4.5233 2.00000 165 -4.4867 2.00000 166 -4.4566 2.00000 167 -4.3040 2.00000 168 -4.2914 2.00000 169 -3.9183 2.00000 170 -3.8528 2.00000 171 -3.8331 2.00000 172 -3.7836 2.00000 173 -3.7654 2.00000 174 -3.7440 2.00000 175 -3.6578 2.00000 176 -3.6326 2.00000 177 -3.6014 2.00000 178 -3.5970 2.00000 179 -3.5541 2.00000 180 -3.5026 2.00000 181 -3.4384 2.00000 182 -3.4384 2.00000 183 -3.4241 2.00000 184 -3.3956 2.00000 185 -3.3369 2.00000 186 -3.3368 2.00000 187 -3.3034 2.00000 188 -3.2830 2.00000 189 -3.2796 2.00000 190 -3.2589 2.00000 191 -3.1870 2.00000 192 -3.1484 2.00000 193 -3.1182 2.00000 194 -3.0995 2.00000 195 -3.0704 2.00000 196 -3.0112 2.00000 197 -2.9938 2.00000 198 -2.9744 2.00000 199 -2.9601 2.00000 200 -2.9146 2.00000 201 -2.8986 2.00000 202 -2.8205 2.00000 203 -2.7749 2.00000 204 -2.7574 2.00000 205 -2.7497 2.00000 206 -2.7294 2.00000 207 -2.7025 2.00000 208 -2.6820 2.00000 209 -2.5698 2.00000 210 -2.5530 2.00000 211 -2.4480 2.00000 212 -2.4209 2.00000 213 -2.4037 2.00000 214 -2.3942 2.00000 215 -2.3336 2.00000 216 -2.2957 2.00000 217 -2.2849 2.00000 218 -2.2346 2.00000 219 -2.2189 2.00000 220 -2.1383 2.00000 221 -2.0918 2.00000 222 -2.0790 2.00000 223 -2.0603 2.00000 224 -1.9458 2.00000 225 -1.9442 2.00000 226 -1.9427 2.00000 227 -1.9255 2.00000 228 -1.8938 2.00000 229 -1.7136 2.00000 230 -1.7037 2.00000 231 -1.6841 2.00000 232 -1.6819 2.00000 233 -1.6437 2.00000 234 -1.6410 2.00000 235 -1.5367 2.00000 236 -1.5169 2.00000 237 -1.4337 2.00000 238 -1.4333 2.00000 239 -1.3907 2.00000 240 -1.3589 2.00000 241 -1.3338 2.00000 242 -1.3254 2.00000 243 -1.3237 2.00000 244 -1.3186 2.00000 245 -1.3068 2.00000 246 -1.2513 2.00000 247 -1.2385 2.00000 248 -1.2299 2.00000 249 -1.2164 2.00000 250 -1.1810 2.00000 251 -1.1658 2.00000 252 -1.1511 2.00000 253 -1.1260 2.00000 254 -1.1066 2.00000 255 -1.0973 2.00000 256 -1.0932 2.00000 257 -1.0781 2.00000 258 -1.0588 2.00000 259 -1.0564 2.00000 260 -1.0465 2.00000 261 -1.0187 2.00000 262 -1.0039 2.00000 263 -1.0026 2.00000 264 -0.9906 2.00000 265 -0.9868 2.00000 266 -0.9853 2.00000 267 -0.9261 2.00000 268 -0.9041 2.00000 269 -0.8912 2.00000 270 -0.8818 2.00000 271 -0.8455 2.00000 272 -0.8287 2.00000 273 -0.8264 2.00000 274 -0.8194 2.00000 275 -0.7572 2.00000 276 -0.7418 2.00000 277 -0.7097 2.00000 278 -0.6949 2.00000 279 -0.5028 2.00000 280 -0.4961 2.00000 281 4.4569 0.00000 282 5.5975 0.00000 283 5.7789 0.00000 284 6.1067 0.00000 285 6.2188 0.00000 286 6.3553 0.00000 287 6.4370 0.00000 288 6.4659 0.00000 289 6.6166 0.00000 290 6.7195 0.00000 291 6.8095 0.00000 292 6.9040 0.00000 293 6.9624 0.00000 294 7.0037 0.00000 295 7.1071 0.00000 296 7.1171 0.00000 297 7.1471 0.00000 298 7.2343 0.00000 299 7.3176 0.00000 300 7.4253 0.00000 301 7.4668 0.00000 302 7.5069 0.00000 303 7.5614 0.00000 304 7.5790 0.00000 305 7.5810 0.00000 306 7.5816 0.00000 307 7.6095 0.00000 308 7.7123 0.00000 309 7.7131 0.00000 310 7.7728 0.00000 311 7.8030 0.00000 312 7.8142 0.00000 313 7.8475 0.00000 314 7.9306 0.00000 315 7.9490 0.00000 316 7.9604 0.00000 317 7.9719 0.00000 318 7.9777 0.00000 319 7.9978 0.00000 320 8.0300 0.00000 321 8.0621 0.00000 322 8.0782 0.00000 323 8.1326 0.00000 324 8.1810 0.00000 325 8.2339 0.00000 326 8.2520 0.00000 327 8.2554 0.00000 328 8.3057 0.00000 329 8.3658 0.00000 330 8.4047 0.00000 331 8.4364 0.00000 332 8.4615 0.00000 333 8.4946 0.00000 334 8.5040 0.00000 335 8.5167 0.00000 336 8.5196 0.00000 337 8.5909 0.00000 338 8.5915 0.00000 339 8.6693 0.00000 340 8.6798 0.00000 341 8.7023 0.00000 342 8.7245 0.00000 343 8.7489 0.00000 344 8.7686 0.00000 345 8.8062 0.00000 346 8.8474 0.00000 347 8.8532 0.00000 348 8.8895 0.00000 349 8.9177 0.00000 350 9.0036 0.00000 351 9.0286 0.00000 352 9.0660 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9377 2.00000 4 -27.9377 2.00000 5 -27.8117 2.00000 6 -27.8117 2.00000 7 -27.8049 2.00000 8 -27.8049 2.00000 9 -23.5603 2.00000 10 -23.5529 2.00000 11 -23.5002 2.00000 12 -23.4955 2.00000 13 -23.2972 2.00000 14 -23.2902 2.00000 15 -23.2341 2.00000 16 -23.2302 2.00000 17 -20.0574 2.00000 18 -20.0329 2.00000 19 -19.9814 2.00000 20 -19.9670 2.00000 21 -19.9112 2.00000 22 -19.9073 2.00000 23 -19.8828 2.00000 24 -19.8675 2.00000 25 -19.8166 2.00000 26 -19.8158 2.00000 27 -19.8056 2.00000 28 -19.7939 2.00000 29 -19.7170 2.00000 30 -19.7164 2.00000 31 -19.6917 2.00000 32 -19.6881 2.00000 33 -19.6704 2.00000 34 -19.6683 2.00000 35 -19.6597 2.00000 36 -19.6577 2.00000 37 -19.4143 2.00000 38 -19.3799 2.00000 39 -19.3404 2.00000 40 -19.3383 2.00000 41 -19.3317 2.00000 42 -19.3314 2.00000 43 -19.3078 2.00000 44 -19.3050 2.00000 45 -19.2906 2.00000 46 -19.2838 2.00000 47 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0.000000 -0.011009 5.77922 0.00000 1.66196 0.002125 -0.000000 0.011009 12.23773 0.00000 8.92714 -0.006050 0.000000 -0.024235 6.74935 0.00000 0.38814 0.006050 -0.000000 0.024235 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7399504261 eV energy without entropy= -689.7399504261 energy(sigma->0) = -689.73995043 d Force = 0.3707788E-04[ 0.766E-06, 0.734E-04] d Energy = 0.2880655E-04 0.827E-05 d Force =-0.2406097E-01[-0.240E-01,-0.241E-01] d Ewald =-0.5052273E+00 0.481E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.7313795E-02 (-0.3221243E-01) number of electron 560.0000012 magnetization augmentation part 35.1027799 magnetization free energy = -0.677427261866E+03 energy without entropy= -0.677427261866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9497207E-04 (-0.8551060E-03) number of electron 560.0000012 magnetization augmentation part 35.0916225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 1.1358 free energy = -0.677427356838E+03 energy without entropy= -0.677427356838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1496387E-03 (-0.4540587E-04) number of electron 560.0000012 magnetization augmentation part 35.0884775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 1.0855 1.8063 free energy = -0.677427207200E+03 energy without entropy= -0.677427207200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2965629E-04 (-0.1087448E-04) number of electron 560.0000012 magnetization augmentation part 35.0884775 magnetization free energy = -0.677427177544E+03 energy without entropy= -0.677427177544E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5563 2 -35.5563 3 -35.2071 4 -35.2071 5 -35.0849 6 -35.0849 7 -35.0849 8 -35.0849 9 -39.1255 10 -39.1972 11 -39.0687 12 -39.0687 13 -39.0794 14 -39.0794 15 -39.0794 16 -39.0794 17 -95.1380 18 -95.1380 19 -95.1380 20 -95.1380 21 -94.8905 22 -94.8905 23 -94.8905 24 -94.8905 25 -93.8960 26 -93.8960 27 -93.4022 28 -93.4022 29 -93.2381 30 -93.2381 31 -93.2381 32 -93.2381 33 -74.4497 34 -74.4497 35 -74.4497 36 -74.4497 37 -74.6389 38 -74.6389 39 -74.6389 40 -74.6389 41 -74.6317 42 -74.6317 43 -74.6317 44 -74.6317 45 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0.332E-06 -.881E+02 -.398E+00 -.562E-11 0.814E+01 0.428E-03 -.331E-07 -.251E-03 ----------------------------------------------------------------------------------------------- -.167E-09 -.601E-10 -.374E-09 -.673E-12 -.246E-12 0.000E+00 0.320E-13 0.555E-14 0.178E-14 0.193E-11 -.177E-10 0.552E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46152 0.00000 3.86395 0.000515 0.000000 -0.011458 5.52561 0.00000 5.45308 -0.000515 -0.000000 0.011458 2.88283 -0.00000 8.80635 0.013776 -0.000000 0.026970 16.10431 0.00000 0.51068 -0.013776 0.000000 -0.026970 23.04945 4.90284 7.74010 -0.007534 0.013135 -0.000487 15.88452 4.90284 1.28945 0.007534 0.013135 0.000487 5.91110 3.09007 1.43319 0.007534 -0.013135 0.000487 13.07603 3.09007 7.88384 -0.007534 -0.013135 -0.000487 9.49357 0.00000 4.65852 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.50686 3.99645 4.73038 -0.000000 0.000000 -0.000000 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-0.010598 0.008151 0.001445 6.25462 4.79424 6.74774 -0.010598 -0.008151 0.001445 12.73252 4.79424 2.56929 0.010598 -0.008151 -0.001445 13.20768 0.00000 7.65435 0.000195 0.000000 -0.013643 5.77946 0.00000 1.66268 -0.000195 -0.000000 0.013643 12.23775 0.00000 8.92784 -0.008166 0.000000 -0.013544 6.74939 0.00000 0.38920 0.008166 -0.000000 0.013544 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7421938046 eV energy without entropy= -689.7421938046 energy(sigma->0) = -689.74219380 d Force = 0.2232480E-02[ 0.133E-02, 0.313E-02] d Energy = 0.2243379E-02-0.109E-04 d Force =-0.4463181E-01[-0.488E-01,-0.405E-01] d Ewald =-0.3018997E+01 0.297E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002243 1 .order -0.002249 -0.003226 -0.001272 (g-gl).g = 0.676E-02 g.g = 0.689E-02 gl.gl = 0.955E-02 g(Force) = 0.678E-02 g(Stress)= 0.103E-03 ortho = 0.147E-03 gamma = 0.70796 trial = 0.46148 opt step = 0.76198 (harmonic = 0.76198) maximal distance =0.00352490 next E = -689.742614 (d E = -0.00266) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.3699302E-02 (-0.1367128E-01) number of electron 560.0000012 magnetization augmentation part 35.0975395 magnetization free energy = -0.677430906502E+03 energy without entropy= -0.677430906502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4646343E-04 (-0.3633809E-03) number of electron 560.0000012 magnetization augmentation part 35.0905486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 1.1412 free energy = -0.677430952965E+03 energy without entropy= -0.677430952965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6124868E-04 (-0.1734820E-04) number of electron 560.0000012 magnetization augmentation part 35.0905486 magnetization free energy = -0.677430891716E+03 energy without entropy= -0.677430891716E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5589 2 -35.5589 3 -35.2090 4 -35.2090 5 -35.0876 6 -35.0876 7 -35.0876 8 -35.0876 9 -39.1284 10 -39.2005 11 -39.0721 12 -39.0721 13 -39.0838 14 -39.0838 15 -39.0838 16 -39.0838 17 -95.1396 18 -95.1396 19 -95.1396 20 -95.1396 21 -94.8946 22 -94.8946 23 -94.8946 24 -94.8946 25 -93.8963 26 -93.8963 27 -93.4045 28 -93.4045 29 -93.2385 30 -93.2385 31 -93.2385 32 -93.2385 33 -74.4572 34 -74.4572 35 -74.4572 36 -74.4572 37 -74.6366 38 -74.6367 39 -74.6366 40 -74.6367 41 -74.6370 42 -74.6370 43 -74.6370 44 -74.6370 45 -74.8144 46 -74.8144 47 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-.398E-07 0.105E-02 ----------------------------------------------------------------------------------------------- -.120E-09 -.100E-09 0.434E-09 0.149E-12 0.280E-12 -.426E-13 0.231E-13 0.733E-14 0.888E-14 -.384E-10 0.264E-10 -.152E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46167 0.00000 3.86412 -0.000435 0.000000 -0.011482 5.52551 0.00000 5.45406 0.000435 -0.000000 0.011482 2.88341 -0.00000 8.80795 0.014081 -0.000000 0.027211 16.10377 0.00000 0.51022 -0.014081 0.000000 -0.027211 23.04912 4.90423 7.74122 -0.006683 0.012808 0.000019 15.88467 4.90423 1.28999 0.006683 0.012808 -0.000019 5.91136 3.09017 1.43347 0.006683 -0.012808 -0.000019 13.07581 3.09017 7.88470 -0.006683 -0.012808 0.000019 9.49359 0.00000 4.65909 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.50694 3.99720 4.73083 -0.000000 -0.000000 0.000000 14.48024 3.99720 4.58735 -0.000000 -0.000000 0.000000 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-0.010057 -0.009563 0.000708 12.73295 4.79499 2.56983 0.010057 -0.009563 -0.000708 13.20756 0.00000 7.65502 0.001695 0.000000 -0.015490 5.77962 0.00000 1.66316 -0.001695 -0.000000 0.015490 12.23775 0.00000 8.92829 -0.009617 -0.000000 -0.006135 6.74942 0.00000 0.38989 0.009617 0.000000 0.006135 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7426507767 eV energy without entropy= -689.7426507767 energy(sigma->0) = -689.74265078 d Force = 0.4996824E-03[ 0.133E-03, 0.867E-03] d Energy = 0.4569721E-03 0.427E-04 d Force =-0.3344538E-01[-0.352E-01,-0.317E-01] d Ewald =-0.1969754E+01 0.194E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4439413E-02 (-0.1811812E-01) number of electron 560.0000013 magnetization augmentation part 35.0963573 magnetization free energy = -0.677435392379E+03 energy without entropy= -0.677435392379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1444199E-03 (-0.4263990E-03) number of electron 560.0000013 magnetization augmentation part 35.0901358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 1.0311 free energy = -0.677435536799E+03 energy without entropy= -0.677435536798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5935459E-04 (-0.1417654E-04) number of electron 560.0000013 magnetization augmentation part 35.0901358 magnetization free energy = -0.677435477444E+03 energy without entropy= -0.677435477444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5610 2 -35.5610 3 -35.2104 4 -35.2104 5 -35.0898 6 -35.0898 7 -35.0898 8 -35.0898 9 -39.1299 10 -39.2026 11 -39.0747 12 -39.0747 13 -39.0865 14 -39.0865 15 -39.0865 16 -39.0865 17 -95.1392 18 -95.1392 19 -95.1392 20 -95.1392 21 -94.8970 22 -94.8970 23 -94.8970 24 -94.8970 25 -93.8970 26 -93.8970 27 -93.4038 28 -93.4038 29 -93.2410 30 -93.2410 31 -93.2410 32 -93.2410 33 -74.4582 34 -74.4582 35 -74.4582 36 -74.4582 37 -74.6332 38 -74.6332 39 -74.6332 40 -74.6332 41 -74.6349 42 -74.6349 43 -74.6349 44 -74.6349 45 -74.8146 46 -74.8146 47 -74.8146 48 -74.8146 49 -74.6530 50 -74.6530 51 -74.6530 52 -74.6530 53 -74.5406 54 -74.5406 55 -74.5406 56 -74.5406 57 -74.7079 58 -74.7079 59 -74.7079 60 -74.7079 61 -74.2181 62 -74.2181 63 -74.2181 64 -74.2181 65 -75.1783 66 -75.1783 67 -74.8453 68 -74.8453 69 -75.1235 70 -75.1235 71 -75.1235 72 -75.1235 73 -74.8914 74 -74.8914 75 -74.8914 76 -74.8914 77 -75.2742 78 -75.2742 79 -75.2742 80 -75.2742 81 -75.1498 82 -75.1498 83 -75.1498 84 -75.1498 85 -75.0155 86 -75.0155 87 -38.6878 88 -38.6878 89 -39.0782 90 -39.0782 91 -37.9822 92 -37.9822 93 -38.9316 94 -38.9316 95 -38.2794 96 -38.2794 97 -38.2794 98 -38.2794 99 -38.6093 100 -38.6092 101 -38.6093 102 -38.6092 103 -38.3159 104 -38.3159 105 -38.3159 106 -38.3159 107 -38.5142 108 -38.5142 109 -38.5142 110 -38.5142 111 -39.0276 112 -39.0277 113 -39.0276 114 -39.0277 115 -38.7003 116 -38.7003 117 -38.7003 118 -38.7003 119 -38.6509 120 -38.6509 121 -38.6509 122 -38.6509 123 -38.5046 124 -38.5046 125 -38.5046 126 -38.5046 127 -38.5387 128 -38.5387 129 -38.6848 130 -38.6848 E-fermi : -0.2607 XC(G=0): -8.5253 alpha+bet : -7.7014 Fermi energy: -0.2607308491 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2765 2.00000 2 -28.2765 2.00000 3 -27.9420 2.00000 4 -27.9420 2.00000 5 -27.8176 2.00000 6 -27.8176 2.00000 7 -27.8110 2.00000 8 -27.8109 2.00000 9 -23.5665 2.00000 10 -23.5577 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----------------------------------------------------------------------------------- 13.46151 0.00000 3.86434 -0.002174 0.000000 -0.009743 5.52533 0.00000 5.45533 0.002174 -0.000000 0.009743 2.88420 -0.00000 8.81007 0.011755 -0.000000 0.023453 16.10264 0.00000 0.50960 -0.011755 0.000000 -0.023453 23.04820 4.90569 7.74272 -0.007185 0.010395 -0.001438 15.88451 4.90569 1.29074 0.007185 0.010395 0.001438 5.91158 3.09003 1.43384 0.007185 -0.010395 0.001438 13.07526 3.09003 7.88583 -0.007185 -0.010395 -0.001438 9.49342 0.00000 4.65984 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.50695 3.99786 4.73139 0.000000 0.000000 0.000000 14.47989 3.99786 4.58828 0.000000 0.000000 0.000000 19.74427 3.99896 2.10120 0.003261 0.005185 0.006879 19.18844 3.99896 6.93226 -0.003261 0.005185 -0.006879 9.21551 3.99676 7.07537 -0.003261 -0.005185 -0.006879 9.77134 3.99676 2.24431 0.003261 -0.005185 0.006879 21.37313 5.24986 4.66100 0.025997 0.006827 -0.018575 17.55958 5.24986 4.37246 -0.025997 0.006827 0.018575 7.58665 2.74586 4.51557 -0.025997 -0.006827 0.018575 11.40019 2.74586 4.80410 0.025997 -0.006827 -0.018575 17.06204 2.74644 9.25141 -0.030945 -0.010689 -0.009967 21.87067 2.74644 -0.21795 0.030945 -0.010689 0.009967 11.89774 5.24928 -0.07484 0.030945 0.010689 0.009967 7.08911 5.24928 9.39451 -0.030945 0.010689 -0.009967 3.95761 0.00000 2.49321 -0.006836 -0.000000 0.013602 15.02923 0.00000 6.82647 0.006836 0.000000 -0.013602 2.19978 -0.00000 5.68395 0.008060 -0.000000 0.022724 16.78707 0.00000 3.63573 -0.008060 0.000000 -0.022724 23.49283 6.20216 0.95944 -0.004730 -0.000226 -0.003910 15.43988 6.20216 8.07402 0.004730 -0.000226 0.003910 5.46695 1.79356 8.21713 0.004730 0.000226 0.003910 13.51989 1.79356 1.10254 -0.004730 0.000226 -0.003910 20.46192 3.86238 8.51488 0.002519 -0.029127 -0.000726 18.47079 3.86238 0.51859 -0.002519 -0.029127 0.000726 8.49786 4.13335 0.66169 -0.002519 0.029127 0.000726 10.48899 4.13335 8.65798 0.002519 0.029127 -0.000726 20.98342 4.14772 3.75463 -0.020248 0.016278 0.023286 17.94929 4.14772 5.27883 0.020248 0.016278 -0.023286 7.97636 3.84800 5.42194 0.020248 -0.016278 -0.023286 11.01048 3.84800 3.89773 -0.020248 -0.016278 0.023286 20.78237 5.05226 5.99836 -0.037853 -0.021201 0.015503 18.15034 5.05226 3.03510 0.037853 -0.021201 -0.015503 8.17740 2.94346 3.17821 0.037853 0.021201 -0.015503 10.80944 2.94346 6.14146 -0.037853 0.021201 0.015503 20.92923 6.56561 4.07766 -0.024878 0.014401 -0.019719 18.00348 6.56561 4.95580 0.024878 0.014401 0.019719 8.03054 1.43011 5.09890 0.024878 -0.014401 0.019719 10.95630 1.43011 4.22077 -0.024878 -0.014401 -0.019719 20.38199 1.44822 8.80646 0.016791 0.054135 0.026949 18.55072 1.44822 0.22700 -0.016791 0.054135 -0.026949 8.57779 6.54751 0.37011 -0.016791 -0.054135 -0.026949 10.40905 6.54751 8.94956 0.016791 -0.054135 0.026949 21.33348 2.95304 1.15668 -0.002784 -0.018701 -0.006186 17.59923 2.95304 7.87678 0.002784 -0.018701 0.006186 7.62629 5.04269 8.01989 0.002784 0.018701 0.006186 11.36055 5.04269 1.29979 -0.002784 0.018701 -0.006186 22.85889 5.32789 4.77812 0.030203 -0.011150 -0.012410 16.07382 5.32789 4.25535 -0.030203 -0.011150 0.012410 6.10088 2.66783 4.39845 -0.030203 0.011150 0.012410 12.88596 2.66783 4.92122 0.030203 0.011150 -0.012410 3.39442 2.67130 0.08868 -0.031431 0.003025 -0.003580 15.59243 2.67130 9.23100 0.031431 0.003025 0.003580 25.56536 5.32442 9.08789 0.031431 -0.003025 0.003580 13.36735 5.32442 -0.05443 -0.031431 -0.003025 -0.003580 0.84173 -0.00000 1.89915 -0.030051 -0.000000 -0.005304 18.14512 0.00000 7.42052 0.030051 0.000000 0.005304 10.01542 0.00000 6.62371 0.003829 0.000000 -0.022401 8.97142 0.00000 2.69596 -0.003829 -0.000000 0.022401 3.63662 2.71400 6.09481 -0.024339 0.022073 -0.031141 15.35022 2.71400 3.22486 0.024339 0.022073 0.031141 25.32316 5.28172 3.08176 0.024339 -0.022073 0.031141 13.60955 5.28172 5.95171 -0.024339 -0.022073 -0.031141 20.48220 5.82040 1.43322 -0.004098 0.002886 -0.005645 18.45051 5.82040 7.60024 0.004098 0.002886 0.005645 8.47757 2.17532 7.74334 0.004098 -0.002886 0.005645 10.50927 2.17532 1.57633 -0.004098 -0.002886 -0.005645 19.78201 2.13506 6.19498 0.039587 0.004218 -0.003000 19.15070 2.13506 2.83848 -0.039587 0.004218 0.003000 9.17777 5.86066 2.98159 -0.039587 -0.004218 0.003000 9.80908 5.86066 6.33808 0.039587 -0.004218 -0.003000 3.60587 2.99310 3.17755 0.005433 0.003909 0.002426 15.38097 2.99310 6.14213 -0.005433 0.003909 -0.002426 25.35391 5.00263 5.99902 -0.005433 -0.003909 -0.002426 13.57880 5.00263 3.03444 0.005433 -0.003909 0.002426 12.25940 0.00000 7.94848 -0.003531 0.000000 -0.012800 6.72745 0.00000 1.37119 0.003531 -0.000000 0.012800 1.81965 -0.00000 2.01520 -0.014325 -0.000000 0.013660 17.16719 0.00000 7.30447 0.014325 0.000000 -0.013660 0.47239 -0.00000 2.79733 -0.048023 -0.000000 0.026806 18.51446 0.00000 6.52235 0.048023 0.000000 -0.026806 10.92590 0.00000 7.03801 -0.012567 -0.000000 -0.005073 8.06094 0.00000 2.28166 0.012567 0.000000 0.005073 9.41109 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-0.012164 18.47323 1.98788 3.52464 -0.016643 0.033012 0.012164 8.50030 6.00784 3.66774 -0.016643 -0.033012 0.012164 10.48655 6.00784 5.65193 0.016643 -0.033012 -0.012164 20.09920 1.66288 7.00448 0.006662 0.007879 0.007983 18.83351 1.66288 2.02898 -0.006662 0.007879 -0.007983 8.86057 6.33285 2.17209 -0.006662 -0.007879 -0.007983 10.12627 6.33285 7.14758 0.006662 -0.007879 0.007983 3.70361 2.01424 3.07632 0.002568 -0.007422 0.009323 15.28323 2.01424 6.24335 -0.002568 -0.007422 -0.009323 25.25617 5.98148 6.10025 -0.002568 0.007422 -0.009323 13.67654 5.98148 2.93321 0.002568 0.007422 0.009323 22.70615 3.20019 2.42744 0.007636 0.010963 -0.000416 16.22656 3.20019 6.60603 -0.007636 0.010963 0.000416 6.25363 4.79553 6.74913 -0.007636 -0.010963 0.000416 12.73321 4.79553 2.57054 0.007636 -0.010963 -0.000416 13.20721 0.00000 7.65576 -0.000832 0.000000 -0.015489 5.77963 0.00000 1.66392 0.000832 -0.000000 0.015489 12.23743 0.00000 8.92892 -0.010520 -0.000000 0.000275 6.74941 0.00000 0.39075 0.010520 0.000000 -0.000275 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7446216294 eV energy without entropy= -689.7446216294 energy(sigma->0) = -689.74462163 d Force = 0.2042784E-02[ 0.176E-02, 0.232E-02] d Energy = 0.1970853E-02 0.719E-04 d Force =-0.6117635E+00[-0.612E+00,-0.612E+00] d Ewald =-0.2337606E+01 0.173E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001971 1 .order -0.002025 -0.002307 -0.001743 (g-gl).g = 0.843E-02 g.g = 0.873E-02 gl.gl = 0.689E-02 g(Force) = 0.866E-02 g(Stress)= 0.708E-04 ortho = 0.331E-03 gamma = 1.22481 trial = 0.25246 opt step = 1.00983 (harmonic = 1.03324) maximal distance =0.00683637 next E = -689.747371 (d E = -0.00472) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.9252954E-02 (-0.1633879E+00) number of electron 560.0000014 magnetization augmentation part 35.1099218 magnetization free energy = -0.677444789752E+03 energy without entropy= -0.677444789752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1308098E-02 (-0.3848213E-02) number of electron 560.0000014 magnetization augmentation part 35.0899280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 1.0271 free energy = -0.677446097850E+03 energy without entropy= -0.677446097850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5318802E-03 (-0.1377503E-03) number of electron 560.0000014 magnetization augmentation part 35.0852361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 1.0649 1.6369 free energy = -0.677445565970E+03 energy without entropy= -0.677445565970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1418738E-03 (-0.5633698E-04) number of electron 560.0000014 magnetization augmentation part 35.0878301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.0701 1.0379 1.0379 free energy = -0.677445424096E+03 energy without entropy= -0.677445424096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1687867E-04 (-0.8281796E-05) number of electron 560.0000014 magnetization augmentation part 35.0878301 magnetization free energy = -0.677445407217E+03 energy without entropy= -0.677445407217E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5696 2 -35.5696 3 -35.2153 4 -35.2153 5 -35.0984 6 -35.0984 7 -35.0984 8 -35.0984 9 -39.1320 10 -39.2052 11 -39.0837 12 -39.0837 13 -39.0902 14 -39.0902 15 -39.0902 16 -39.0902 17 -95.1348 18 -95.1348 19 -95.1348 20 -95.1348 21 -94.8990 22 -94.8990 23 -94.8990 24 -94.8990 25 -93.9022 26 -93.9022 27 -93.3985 28 -93.3985 29 -93.2519 30 -93.2519 31 -93.2519 32 -93.2519 33 -74.4578 34 -74.4578 35 -74.4578 36 -74.4578 37 -74.6209 38 -74.6209 39 -74.6209 40 -74.6209 41 -74.6257 42 -74.6257 43 -74.6257 44 -74.6257 45 -74.8129 46 -74.8129 47 -74.8129 48 -74.8129 49 -74.6402 50 -74.6402 51 -74.6402 52 -74.6402 53 -74.5420 54 -74.5419 55 -74.5420 56 -74.5419 57 -74.7183 58 -74.7183 59 -74.7183 60 -74.7183 61 -74.2384 62 -74.2384 63 -74.2384 64 -74.2384 65 -75.1759 66 -75.1759 67 -74.8600 68 -74.8600 69 -75.1279 70 -75.1279 71 -75.1279 72 -75.1279 73 -74.8969 74 -74.8969 75 -74.8969 76 -74.8969 77 -75.2696 78 -75.2695 79 -75.2696 80 -75.2695 81 -75.1582 82 -75.1582 83 -75.1582 84 -75.1582 85 -75.0291 86 -75.0291 87 -38.6845 88 -38.6845 89 -39.0566 90 -39.0566 91 -37.9956 92 -37.9956 93 -38.9528 94 -38.9528 95 -38.2644 96 -38.2644 97 -38.2644 98 -38.2644 99 -38.6305 100 -38.6305 101 -38.6305 102 -38.6305 103 -38.3294 104 -38.3294 105 -38.3294 106 -38.3294 107 -38.5177 108 -38.5177 109 -38.5177 110 -38.5177 111 -39.0207 112 -39.0207 113 -39.0207 114 -39.0207 115 -38.7025 116 -38.7025 117 -38.7025 118 -38.7025 119 -38.6538 120 -38.6537 121 -38.6538 122 -38.6537 123 -38.5137 124 -38.5137 125 -38.5137 126 -38.5137 127 -38.5460 128 -38.5460 129 -38.7034 130 -38.7034 E-fermi : -0.2632 XC(G=0): -8.5224 alpha+bet : -7.6965 Fermi energy: -0.2631535368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2852 2.00000 2 -28.2852 2.00000 3 -27.9472 2.00000 4 -27.9472 2.00000 5 -27.8263 2.00000 6 -27.8263 2.00000 7 -27.8198 2.00000 8 -27.8197 2.00000 9 -23.5638 2.00000 10 -23.5550 2.00000 11 -23.5018 2.00000 12 -23.4988 2.00000 13 -23.2892 2.00000 14 -23.2834 2.00000 15 -23.2274 2.00000 16 -23.2228 2.00000 17 -20.0599 2.00000 18 -20.0365 2.00000 19 -19.9850 2.00000 20 -19.9705 2.00000 21 -19.9352 2.00000 22 -19.9184 2.00000 23 -19.9035 2.00000 24 -19.8930 2.00000 25 -19.8286 2.00000 26 -19.8272 2.00000 27 -19.8096 2.00000 28 -19.7942 2.00000 29 -19.7407 2.00000 30 -19.7385 2.00000 31 -19.7043 2.00000 32 -19.6956 2.00000 33 -19.6894 2.00000 34 -19.6774 2.00000 35 -19.6763 2.00000 36 -19.6759 2.00000 37 -19.4146 2.00000 38 -19.3710 2.00000 39 -19.3567 2.00000 40 -19.3536 2.00000 41 -19.3234 2.00000 42 -19.3225 2.00000 43 -19.3134 2.00000 44 -19.3100 2.00000 45 -19.2870 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0.013185 -0.001687 0.038793 19.18788 4.00158 6.93895 -0.013185 -0.001687 -0.038793 9.21606 3.99812 7.08093 -0.013185 0.001687 -0.038793 9.76978 3.99812 2.24324 0.013185 0.001687 0.038793 21.37175 5.25320 4.66440 -0.049382 -0.017417 -0.000814 17.55774 5.25320 4.37580 0.049382 -0.017417 0.000814 7.58592 2.74651 4.51778 0.049382 0.017417 0.000814 11.39992 2.74651 4.80639 -0.049382 0.017417 -0.000814 17.05937 2.74830 9.25430 0.094569 -0.035275 0.020779 21.87012 2.74830 -0.21410 -0.094569 -0.035275 -0.020779 11.89829 5.25141 -0.07212 -0.094569 0.035275 -0.020779 7.08755 5.25141 9.39628 0.094569 0.035275 0.020779 3.95710 0.00000 2.49629 -0.008487 -0.000000 0.012212 15.02874 0.00000 6.82788 0.008487 0.000000 -0.012212 2.20142 -0.00000 5.68821 0.009327 -0.000000 0.026367 16.78442 0.00000 3.63596 -0.009327 0.000000 -0.026367 23.48912 6.20436 0.96160 0.005545 0.000806 0.003510 15.44036 6.20436 8.07860 -0.005545 0.000806 -0.003510 5.46854 1.79534 8.22058 -0.005545 -0.000806 -0.003510 13.51730 1.79534 1.10359 0.005545 -0.000806 0.003510 20.45981 3.86381 8.52044 0.039747 -0.040867 0.023776 18.46967 3.86381 0.51977 -0.039747 -0.040867 -0.023776 8.49785 4.13590 0.66175 -0.039747 0.040867 -0.023776 10.48799 4.13590 8.66242 0.039747 0.040867 0.023776 20.98112 4.15086 3.75974 -0.025505 -0.012024 -0.011980 17.94837 4.15086 5.28046 0.025505 -0.012024 0.011980 7.97655 3.84885 5.42244 0.025505 0.012024 0.011980 11.00929 3.84885 3.90173 -0.025505 0.012024 -0.011980 20.77952 5.05633 6.00212 -0.004426 -0.011159 0.004246 18.14997 5.05633 3.03808 0.004426 -0.011159 -0.004246 8.17814 2.94337 3.18007 0.004426 0.011159 -0.004246 10.80770 2.94337 6.14410 -0.004426 0.011159 0.004246 20.92482 6.56730 4.07987 0.007644 0.037327 -0.011866 18.00466 6.56730 4.96033 -0.007644 0.037327 0.011866 8.03284 1.43241 5.10232 -0.007644 -0.037327 0.011866 10.95300 1.43241 4.22185 0.007644 -0.037327 -0.011866 20.38219 1.44988 8.81156 0.027050 0.063621 0.044178 18.54729 1.44988 0.22865 -0.027050 0.063621 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0.073591 0.060040 0.053589 15.35062 2.71479 3.22801 -0.073591 0.060040 -0.053589 25.32244 5.28492 3.08603 -0.073591 -0.060040 -0.053589 13.60705 5.28492 5.95417 0.073591 -0.060040 0.053589 20.48053 5.82241 1.43544 -0.043607 0.017511 0.016145 18.44896 5.82241 7.60476 0.043607 0.017511 -0.016145 8.47714 2.17730 7.74674 0.043607 -0.017511 -0.016145 10.50870 2.17730 1.57742 -0.043607 -0.017511 0.016145 19.78197 2.13587 6.19765 0.041377 0.026640 -0.010841 19.14752 2.13587 2.84256 -0.041377 0.026640 0.010841 9.17570 5.86384 2.98454 -0.041377 -0.026640 0.010841 9.81014 5.86384 6.33963 0.041377 -0.026640 -0.010841 3.60705 2.99478 3.17928 0.008018 -0.016567 -0.005534 15.37879 2.99478 6.14489 -0.008018 -0.016567 0.005534 25.35062 5.00492 6.00290 -0.008018 0.016567 0.005534 13.57887 5.00492 3.03730 0.008018 0.016567 -0.005534 12.25814 0.00000 7.95082 0.006836 0.000000 -0.033038 6.72770 0.00000 1.37335 -0.006836 -0.000000 0.033038 1.81518 -0.00000 2.01818 -0.043411 -0.000000 0.007322 17.17066 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20.68829 6.26460 2.29534 -0.017755 -0.020897 -0.018214 18.24120 6.26460 6.74487 0.017755 -0.020897 0.018214 8.26938 1.73511 6.88685 0.017755 0.020897 0.018214 10.71646 1.73511 2.43732 -0.017755 0.020897 -0.018214 20.46228 1.99214 5.51356 0.010530 0.037472 -0.022854 18.46720 1.99214 3.52664 -0.010530 0.037472 0.022854 8.49538 6.00757 3.66862 -0.010530 -0.037472 0.022854 10.49046 6.00757 5.65554 0.010530 -0.037472 -0.022854 20.10167 1.66575 7.00657 0.004203 -0.006941 0.034693 18.82782 1.66575 2.03363 -0.004203 -0.006941 -0.034693 8.85599 6.33396 2.17561 -0.004203 0.006941 -0.034693 10.12985 6.33396 7.14855 0.004203 0.006941 0.034693 3.70285 2.01523 3.07859 0.004623 0.009370 0.014110 15.28299 2.01523 6.24558 -0.004623 0.009370 -0.014110 25.25481 5.98447 6.10360 -0.004623 -0.009370 -0.014110 13.67467 5.98447 2.93660 0.004623 -0.009370 0.014110 22.70584 3.20255 2.43070 -0.002269 0.015013 -0.000413 16.22365 3.20255 6.60950 0.002269 0.015013 0.000413 6.25182 4.79715 6.75148 0.002269 -0.015013 0.000413 12.73402 4.79715 2.57269 -0.002269 -0.015013 -0.000413 13.20617 0.00000 7.65798 -0.007640 0.000000 -0.016006 5.77967 0.00000 1.66619 0.007640 -0.000000 0.016006 12.23648 0.00000 8.93082 -0.013488 -0.000000 0.018866 6.74936 0.00000 0.39334 0.013488 0.000000 -0.018866 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7466578746 eV energy without entropy= -689.7466578746 energy(sigma->0) = -689.74665787 d Force = 0.2482555E-02[-0.323E-03, 0.529E-02] d Energy = 0.2036245E-02 0.446E-03 d Force =-0.1835296E+01[-0.183E+01,-0.184E+01] d Ewald =-0.7011918E+01 0.518E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1982630E-02 (-0.1394377E-01) number of electron 560.0000015 magnetization augmentation part 35.0909985 magnetization free energy = -0.677447406726E+03 energy without entropy= -0.677447406726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2495577E-03 (-0.3284873E-03) number of electron 560.0000015 magnetization augmentation part 35.0884514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 1.0501 free energy = -0.677447656283E+03 energy without entropy= -0.677447656283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.3094877E-04 (-0.6842436E-05) number of electron 560.0000015 magnetization augmentation part 35.0884514 magnetization free energy = -0.677447625334E+03 energy without entropy= -0.677447625334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-75.0303 86 -75.0303 87 -38.6847 88 -38.6847 89 -39.0593 90 -39.0593 91 -37.9998 92 -37.9998 93 -38.9532 94 -38.9532 95 -38.2642 96 -38.2642 97 -38.2642 98 -38.2642 99 -38.6243 100 -38.6243 101 -38.6243 102 -38.6243 103 -38.3288 104 -38.3287 105 -38.3288 106 -38.3287 107 -38.5207 108 -38.5207 109 -38.5207 110 -38.5207 111 -39.0220 112 -39.0220 113 -39.0220 114 -39.0220 115 -38.7015 116 -38.7015 117 -38.7015 118 -38.7015 119 -38.6552 120 -38.6552 121 -38.6552 122 -38.6552 123 -38.5142 124 -38.5143 125 -38.5142 126 -38.5143 127 -38.5492 128 -38.5492 129 -38.7039 130 -38.7039 E-fermi : -0.2639 XC(G=0): -8.5220 alpha+bet : -7.6958 Fermi energy: -0.2639030268 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2871 2.00000 2 -28.2871 2.00000 3 -27.9491 2.00000 4 -27.9491 2.00000 5 -27.8281 2.00000 6 -27.8281 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5624 2.00000 10 -23.5537 2.00000 11 -23.5003 2.00000 12 -23.4973 2.00000 13 -23.2924 2.00000 14 -23.2865 2.00000 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0.017030 0.002834 6.10002 2.67026 4.40227 -0.023283 -0.017030 0.002834 12.88528 2.67026 4.92284 0.023283 -0.017030 -0.002834 3.39496 2.67256 0.08991 0.012382 0.024325 0.006028 15.59034 2.67256 9.23520 -0.012382 0.024325 -0.006028 25.56172 5.32794 9.09354 -0.012382 -0.024325 -0.006028 13.36633 5.32794 -0.05175 0.012382 -0.024325 0.006028 0.83540 -0.00000 1.90208 -0.008639 -0.000000 0.051186 18.14990 0.00000 7.42303 0.008639 0.000000 -0.051186 10.01286 0.00000 6.62548 0.012472 0.000000 -0.014196 8.97244 0.00000 2.69963 -0.012472 -0.000000 0.014196 3.63520 2.71523 6.09662 0.064356 0.042771 0.051982 15.35010 2.71523 3.22849 -0.064356 0.042771 -0.051982 25.32147 5.28527 3.08683 -0.064356 -0.042771 -0.051982 13.60657 5.28527 5.95496 0.064356 -0.042771 0.051982 20.47954 5.82285 1.43611 -0.039211 0.015538 0.004507 18.44851 5.82285 7.60567 0.039211 0.015538 -0.004507 8.47714 2.17766 7.74734 0.039211 -0.015538 -0.004507 10.50816 2.17766 1.57777 -0.039211 -0.015538 0.004507 19.78189 2.13616 6.19814 0.040240 0.028997 -0.005405 19.14616 2.13616 2.84365 -0.040240 0.028997 0.005405 9.17479 5.86435 2.98531 -0.040240 -0.028997 0.005405 9.81051 5.86435 6.33980 0.040240 -0.028997 -0.005405 3.60736 2.99505 3.17962 0.005045 -0.014517 -0.007114 15.37794 2.99505 6.14548 -0.005045 -0.014517 0.007114 25.34932 5.00546 6.00382 -0.005045 0.014517 0.007114 13.57873 5.00546 3.03796 0.005045 0.014517 -0.007114 12.25767 0.00000 7.95104 0.004950 0.000000 -0.026523 6.72763 0.00000 1.37407 -0.004950 -0.000000 0.026523 1.81371 -0.00000 2.01896 -0.039954 -0.000000 0.008557 17.17158 0.00000 7.30615 0.039954 0.000000 -0.008557 0.46606 -0.00000 2.80167 -0.032453 0.000000 -0.034258 18.51924 0.00000 6.52344 0.032453 -0.000000 0.034258 10.92342 0.00000 7.03961 -0.016392 -0.000000 -0.001477 8.06188 0.00000 2.28550 0.016392 0.000000 0.001477 9.40821 0.00000 7.38537 -0.010736 -0.000000 0.015587 9.57709 0.00000 1.93974 0.010736 0.000000 -0.015587 4.24268 2.40730 6.83840 -0.015179 0.020009 -0.018690 14.74262 2.40730 2.48671 0.015179 0.020009 0.018690 24.71399 5.59321 2.34504 0.015179 -0.020009 0.018690 14.21405 5.59321 6.69674 -0.015179 -0.020009 -0.018690 3.09383 1.92489 5.84799 -0.040332 -0.050632 -0.015354 15.89147 1.92489 3.47712 0.040332 -0.050632 0.015354 25.86284 6.07561 3.33546 0.040332 0.050632 0.015354 13.06520 6.07561 5.70633 -0.040332 0.050632 -0.015354 21.35524 5.76982 0.98363 0.031788 0.005035 0.004365 17.57280 5.76982 8.05815 -0.031788 0.005035 -0.004365 7.60143 2.23069 8.19981 -0.031788 -0.005035 -0.004365 11.38387 2.23069 1.12530 0.031788 -0.005035 0.004365 20.68636 6.26594 2.29552 -0.015747 -0.020698 -0.009672 18.24168 6.26594 6.74626 0.015747 -0.020698 0.009672 8.27031 1.73457 6.88792 0.015747 0.020698 0.009672 10.71499 1.73457 2.43718 -0.015747 0.020698 -0.009672 20.46279 1.99342 5.51457 0.011938 0.037196 -0.027256 18.46525 1.99342 3.52721 -0.011938 0.037196 0.027256 8.49388 6.00709 3.66888 -0.011938 -0.037196 0.027256 10.49142 6.00709 5.65623 0.011938 -0.037196 -0.027256 20.10206 1.66643 7.00713 0.002329 -0.007140 0.033312 18.82598 1.66643 2.03465 -0.002329 -0.007140 -0.033312 8.85461 6.33408 2.17632 -0.002329 0.007140 -0.033312 10.13069 6.33408 7.14879 0.002329 0.007140 0.033312 3.70262 2.01548 3.07918 0.005291 0.007272 0.014023 15.28268 2.01548 6.24593 -0.005291 0.007272 -0.014023 25.25406 5.98502 6.10427 -0.005291 -0.007272 -0.014023 13.67399 5.98502 2.93752 0.005291 -0.007272 0.014023 22.70541 3.20316 2.43154 -0.001771 0.014529 0.000372 16.22264 3.20316 6.61025 0.001771 0.014529 -0.000372 6.25127 4.79734 6.75191 0.001771 -0.014529 -0.000372 12.73403 4.79734 2.57320 -0.001771 -0.014529 0.000372 13.20566 0.00000 7.65826 -0.005172 0.000000 -0.017134 5.77964 0.00000 1.66684 0.005172 -0.000000 0.017134 12.23598 0.00000 8.93117 -0.013459 -0.000000 0.013255 6.74932 0.00000 0.39393 0.013459 0.000000 -0.013255 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7478633840 eV energy without entropy= -689.7478633840 energy(sigma->0) = -689.74786338 d Force = 0.1286535E-02[ 0.113E-02, 0.144E-02] d Energy = 0.1205509E-02 0.810E-04 d Force =-0.7371497E+00[-0.738E+00,-0.736E+00] d Ewald =-0.1548103E+01 0.811E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001206 1 .order -0.001217 -0.001354 -0.001079 (g-gl).g = 0.160E-01 g.g = 0.143E-01 gl.gl = 0.873E-02 g(Force) = 0.137E-01 g(Stress)= 0.513E-03 ortho =-0.115E-02 gamma = 1.82679 trial = 0.11141 opt step = 0.44564 (harmonic = 0.54913) maximal distance =0.00618749 next E = -689.749994 (d E = -0.00334) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2924942E-02 (-0.1245147E+00) number of electron 560.0000016 magnetization augmentation part 35.0979187 magnetization free energy = -0.677450581225E+03 energy without entropy= -0.677450581225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2114893E-02 (-0.2870501E-02) number of electron 560.0000016 magnetization augmentation part 35.0889579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.677452696118E+03 energy without entropy= -0.677452696118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2683457E-03 (-0.6560723E-04) number of electron 560.0000016 magnetization augmentation part 35.0871873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5176 1.0327 2.0026 free energy = -0.677452427772E+03 energy without entropy= -0.677452427772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.5787546E-04 (-0.4332717E-04) number of electron 560.0000016 magnetization augmentation part 35.0871873 magnetization free energy = -0.677452369897E+03 energy without entropy= -0.677452369897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5736 2 -35.5736 3 -35.2201 4 -35.2201 5 -35.0994 6 -35.0994 7 -35.0994 8 -35.0994 9 -39.1264 10 -39.2312 11 -39.0805 12 -39.0805 13 -39.0962 14 -39.0962 15 -39.0962 16 -39.0962 17 -95.1343 18 -95.1343 19 -95.1343 20 -95.1343 21 -94.8969 22 -94.8969 23 -94.8969 24 -94.8969 25 -93.9004 26 -93.9004 27 -93.4046 28 -93.4046 29 -93.2564 30 -93.2564 31 -93.2564 32 -93.2564 33 -74.4623 34 -74.4623 35 -74.4623 36 -74.4623 37 -74.6213 38 -74.6213 39 -74.6213 40 -74.6213 41 -74.6253 42 -74.6253 43 -74.6253 44 -74.6253 45 -74.8092 46 -74.8092 47 -74.8092 48 -74.8092 49 -74.6545 50 -74.6545 51 -74.6545 52 -74.6545 53 -74.5428 54 -74.5428 55 -74.5428 56 -74.5428 57 -74.7155 58 -74.7155 59 -74.7155 60 -74.7155 61 -74.2245 62 -74.2246 63 -74.2245 64 -74.2246 65 -75.1854 66 -75.1854 67 -74.8705 68 -74.8705 69 -75.1261 70 -75.1261 71 -75.1261 72 -75.1261 73 -74.9003 74 -74.9003 75 -74.9003 76 -74.9003 77 -75.2731 78 -75.2730 79 -75.2731 80 -75.2730 81 -75.1597 82 -75.1597 83 -75.1597 84 -75.1597 85 -75.0350 86 -75.0350 87 -38.6973 88 -38.6973 89 -39.0643 90 -39.0643 91 -38.0125 92 -38.0125 93 -38.9554 94 -38.9554 95 -38.2632 96 -38.2632 97 -38.2632 98 -38.2632 99 -38.6074 100 -38.6074 101 -38.6074 102 -38.6074 103 -38.3241 104 -38.3240 105 -38.3241 106 -38.3240 107 -38.5303 108 -38.5303 109 -38.5303 110 -38.5303 111 -39.0253 112 -39.0253 113 -39.0253 114 -39.0253 115 -38.7061 116 -38.7061 117 -38.7061 118 -38.7061 119 -38.6584 120 -38.6584 121 -38.6584 122 -38.6584 123 -38.5169 124 -38.5169 125 -38.5169 126 -38.5169 127 -38.5542 128 -38.5542 129 -38.7053 130 -38.7053 E-fermi : -0.2641 XC(G=0): -8.5207 alpha+bet : -7.6937 Fermi energy: -0.2640932203 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2889 2.00000 2 -28.2889 2.00000 3 -27.9518 2.00000 4 -27.9517 2.00000 5 -27.8272 2.00000 6 -27.8272 2.00000 7 -27.8208 2.00000 8 -27.8207 2.00000 9 -23.5571 2.00000 10 -23.5483 2.00000 11 -23.4944 2.00000 12 -23.4915 2.00000 13 -23.3004 2.00000 14 -23.2945 2.00000 15 -23.2382 2.00000 16 -23.2336 2.00000 17 -20.0650 2.00000 18 -20.0419 2.00000 19 -19.9884 2.00000 20 -19.9740 2.00000 21 -19.9358 2.00000 22 -19.9174 2.00000 23 -19.9084 2.00000 24 -19.8995 2.00000 25 -19.8316 2.00000 26 -19.8305 2.00000 27 -19.8174 2.00000 28 -19.8019 2.00000 29 -19.7311 2.00000 30 -19.7285 2.00000 31 -19.7059 2.00000 32 -19.6986 2.00000 33 -19.6879 2.00000 34 -19.6790 2.00000 35 -19.6766 2.00000 36 -19.6717 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2.00000 187 -3.2987 2.00000 188 -3.2834 2.00000 189 -3.2783 2.00000 190 -3.2601 2.00000 191 -3.1780 2.00000 192 -3.1515 2.00000 193 -3.1300 2.00000 194 -3.1044 2.00000 195 -3.0757 2.00000 196 -3.0163 2.00000 197 -2.9974 2.00000 198 -2.9825 2.00000 199 -2.9692 2.00000 200 -2.9169 2.00000 201 -2.9052 2.00000 202 -2.8165 2.00000 203 -2.7833 2.00000 204 -2.7653 2.00000 205 -2.7594 2.00000 206 -2.7379 2.00000 207 -2.7088 2.00000 208 -2.6864 2.00000 209 -2.5818 2.00000 210 -2.5649 2.00000 211 -2.4591 2.00000 212 -2.4300 2.00000 213 -2.4125 2.00000 214 -2.4050 2.00000 215 -2.3418 2.00000 216 -2.3062 2.00000 217 -2.2944 2.00000 218 -2.2496 2.00000 219 -2.2251 2.00000 220 -2.1556 2.00000 221 -2.0992 2.00000 222 -2.0932 2.00000 223 -2.0753 2.00000 224 -1.9593 2.00000 225 -1.9553 2.00000 226 -1.9486 2.00000 227 -1.9364 2.00000 228 -1.9096 2.00000 229 -1.7199 2.00000 230 -1.7119 2.00000 231 -1.6916 2.00000 232 -1.6879 2.00000 233 -1.6499 2.00000 234 -1.6493 2.00000 235 -1.5489 2.00000 236 -1.5262 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22.70411 3.20499 2.43403 0.000192 0.013056 0.001923 16.21962 3.20499 6.61250 -0.000192 0.013056 -0.001923 6.24959 4.79792 6.75320 -0.000192 -0.013056 -0.001923 12.73408 4.79792 2.57473 0.000192 -0.013056 0.001923 13.20413 0.00000 7.65913 0.002790 0.000000 -0.020539 5.77954 0.00000 1.66880 -0.002790 -0.000000 0.020539 12.23448 0.00000 8.93222 -0.013035 -0.000000 -0.004716 6.74919 0.00000 0.39571 0.013035 0.000000 0.004716 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7495512414 eV energy without entropy= -689.7495512414 energy(sigma->0) = -689.74955124 d Force = 0.1606546E-02[-0.174E-03, 0.339E-02] d Energy = 0.1687857E-02-0.813E-04 d Force =-0.2225196E+01[-0.223E+01,-0.222E+01] d Ewald =-0.4656363E+01 0.243E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4719994E-03 (-0.6635750E-02) number of electron 560.0000016 magnetization augmentation part 35.0854897 magnetization free energy = -0.677451955773E+03 energy without entropy= -0.677451955773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9569569E-04 (-0.1791955E-03) number of electron 560.0000016 magnetization augmentation part 35.0893489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 1.0766 free energy = -0.677452051469E+03 energy without entropy= -0.677452051469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2245465E-04 (-0.5719246E-05) number of electron 560.0000016 magnetization augmentation part 35.0893489 magnetization free energy = -0.677452029014E+03 energy without entropy= -0.677452029014E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5719 2 -35.5719 3 -35.2188 4 -35.2188 5 -35.0973 6 -35.0973 7 -35.0973 8 -35.0973 9 -39.1251 10 -39.2306 11 -39.0791 12 -39.0791 13 -39.0943 14 -39.0943 15 -39.0943 16 -39.0943 17 -95.1341 18 -95.1341 19 -95.1341 20 -95.1341 21 -94.8970 22 -94.8970 23 -94.8970 24 -94.8970 25 -93.8993 26 -93.8993 27 -93.4049 28 -93.4049 29 -93.2551 30 -93.2551 31 -93.2551 32 -93.2551 33 -74.4599 34 -74.4599 35 -74.4599 36 -74.4599 37 -74.6185 38 -74.6185 39 -74.6185 40 -74.6185 41 -74.6281 42 -74.6281 43 -74.6281 44 -74.6281 45 -74.8108 46 -74.8108 47 -74.8108 48 -74.8108 49 -74.6516 50 -74.6516 51 -74.6516 52 -74.6516 53 -74.5430 54 -74.5430 55 -74.5430 56 -74.5430 57 -74.7135 58 -74.7135 59 -74.7135 60 -74.7135 61 -74.2239 62 -74.2239 63 -74.2239 64 -74.2239 65 -75.1866 66 -75.1866 67 -74.8737 68 -74.8737 69 -75.1251 70 -75.1251 71 -75.1251 72 -75.1251 73 -74.8998 74 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0.00000 310 7.7482 0.00000 311 7.7861 0.00000 312 7.8010 0.00000 313 7.8480 0.00000 314 7.9143 0.00000 315 7.9400 0.00000 316 7.9500 0.00000 317 7.9562 0.00000 318 7.9659 0.00000 319 7.9888 0.00000 320 8.0094 0.00000 321 8.0504 0.00000 322 8.0661 0.00000 323 8.1034 0.00000 324 8.1549 0.00000 325 8.2332 0.00000 326 8.2436 0.00000 327 8.2471 0.00000 328 8.3114 0.00000 329 8.3533 0.00000 330 8.3879 0.00000 331 8.4261 0.00000 332 8.4445 0.00000 333 8.4810 0.00000 334 8.4971 0.00000 335 8.5000 0.00000 336 8.5094 0.00000 337 8.5714 0.00000 338 8.5785 0.00000 339 8.6649 0.00000 340 8.6768 0.00000 341 8.7014 0.00000 342 8.7203 0.00000 343 8.7380 0.00000 344 8.7443 0.00000 345 8.7829 0.00000 346 8.8335 0.00000 347 8.8400 0.00000 348 8.8792 0.00000 349 8.9047 0.00000 350 8.9893 0.00000 351 8.9977 0.00000 352 9.0397 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2872 2.00000 2 -28.2872 2.00000 3 -27.9504 2.00000 4 -27.9504 2.00000 5 -27.8251 2.00000 6 -27.8251 2.00000 7 -27.8186 2.00000 8 -27.8186 2.00000 9 -23.5553 2.00000 10 -23.5480 2.00000 11 -23.4940 2.00000 12 -23.4895 2.00000 13 -23.3022 2.00000 14 -23.2955 2.00000 15 -23.2393 2.00000 16 -23.2355 2.00000 17 -20.0641 2.00000 18 -20.0406 2.00000 19 -19.9860 2.00000 20 -19.9729 2.00000 21 -19.9306 2.00000 22 -19.9233 2.00000 23 -19.9114 2.00000 24 -19.8980 2.00000 25 -19.8332 2.00000 26 -19.8331 2.00000 27 -19.8176 2.00000 28 -19.8046 2.00000 29 -19.7308 2.00000 30 -19.7303 2.00000 31 -19.7020 2.00000 32 -19.7011 2.00000 33 -19.6834 2.00000 34 -19.6820 2.00000 35 -19.6752 2.00000 36 -19.6717 2.00000 37 -19.4120 2.00000 38 -19.3665 2.00000 39 -19.3646 2.00000 40 -19.3569 2.00000 41 -19.3203 2.00000 42 -19.3137 2.00000 43 -19.3116 2.00000 44 -19.3098 2.00000 45 -19.2867 2.00000 46 -19.2804 2.00000 47 -19.2357 2.00000 48 -19.2207 2.00000 49 -19.1967 2.00000 50 -19.1669 2.00000 51 -19.1447 2.00000 52 -19.1232 2.00000 53 -19.1186 2.00000 54 -19.1129 2.00000 55 -19.0615 2.00000 56 -19.0593 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0.012506 0.000000 0.004775 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7509581182 eV energy without entropy= -689.7509581182 energy(sigma->0) = -689.75095812 d Force = 0.1297321E-02[ 0.117E-02, 0.143E-02] d Energy = 0.1406877E-02-0.110E-03 d Force = 0.2314890E+00[ 0.231E+00, 0.232E+00] d Ewald = 0.8620675E+00-0.631E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001407 1 .order -0.001419 -0.001554 -0.001285 (g-gl).g = 0.436E-02 g.g = 0.894E-02 gl.gl = 0.143E-01 g(Force) = 0.816E-02 g(Stress)= 0.776E-03 ortho =-0.726E-03 gamma = 0.30612 trial = 0.17826 opt step = 0.71303 (harmonic = 1.03054) maximal distance =0.00431573 next E = -689.754043 (d E = -0.00449) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3593743E-02 (-0.5890383E-01) number of electron 560.0000014 magnetization augmentation part 35.0816320 magnetization free energy = -0.677448457726E+03 energy without entropy= -0.677448457726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8097874E-03 (-0.1519396E-02) number of electron 560.0000014 magnetization augmentation part 35.0921690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 1.1008 free energy = -0.677449267513E+03 energy without entropy= -0.677449267513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1802996E-03 (-0.5590824E-04) number of electron 560.0000014 magnetization augmentation part 35.0949055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 1.0689 1.7345 free energy = -0.677449087214E+03 energy without entropy= -0.677449087214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.3384484E-04 (-0.1798573E-04) number of electron 560.0000014 magnetization augmentation part 35.0949055 magnetization free energy = -0.677449053369E+03 energy without entropy= -0.677449053369E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5687 2 -35.5687 3 -35.2163 4 -35.2163 5 -35.0941 6 -35.0941 7 -35.0941 8 -35.0941 9 -39.1240 10 -39.2250 11 -39.0783 12 -39.0783 13 -39.0893 14 -39.0893 15 -39.0893 16 -39.0893 17 -95.1379 18 -95.1379 19 -95.1379 20 -95.1379 21 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VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1530.60 direct lattice vectors reciprocal lattice vectors 19.932375322 0.000000000 -0.279301817 0.050239608 -0.062475029 0.004993595 9.966187666 8.003197559 -0.139650913 -0.000000000 0.124950058 0.000000000 -0.955015900 -0.000000000 9.608233238 0.001460416 0.000000000 0.104222566 length of vectors 19.934332080 12.782627670 9.655578767 0.080324862 0.124950058 0.104232797 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.123E+03 0.608E-05 0.561E+02 0.122E+03 -.152E-04 -.563E+02 0.572E+00 0.499E-12 0.232E+00 -.448E-02 -.487E-07 0.557E-02 0.123E+03 -.608E-05 -.561E+02 -.122E+03 0.152E-04 0.563E+02 -.572E+00 -.499E-12 -.232E+00 0.448E-02 0.487E-07 -.557E-02 -.144E+03 -.476E-05 0.690E+02 0.143E+03 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0.007549 15.27660 2.01637 6.24673 -0.005147 -0.017868 -0.007549 25.24279 5.98683 6.10708 -0.005147 0.017868 -0.007549 13.66695 5.98683 2.94255 0.005147 0.017868 0.007549 22.69663 3.20612 2.43622 -0.018203 0.011333 -0.008947 16.21310 3.20612 6.61341 0.018203 0.011333 0.008947 6.24692 4.79708 6.75307 0.018203 -0.011333 0.008947 12.73044 4.79708 2.57587 -0.018203 -0.011333 -0.008947 13.19963 0.00000 7.65820 0.006412 0.000000 -0.019163 5.77773 0.00000 1.67073 -0.006412 -0.000000 0.019163 12.22978 0.00000 8.93170 -0.010706 -0.000000 -0.004687 6.74758 0.00000 0.39724 0.010706 0.000000 0.004687 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7532228174 eV energy without entropy= -689.7532228174 energy(sigma->0) = -689.75322282 d Force = 0.2047254E-02[ 0.591E-03, 0.350E-02] d Energy = 0.2264699E-02-0.217E-03 d Force = 0.6865066E+00[ 0.681E+00, 0.692E+00] d Ewald = 0.2578625E+01-0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.9030964E-03 (-0.8554629E-02) number of electron 560.0000013 magnetization augmentation part 35.0878953 magnetization free energy = -0.677448184117E+03 energy without entropy= -0.677448184117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5914283E-04 (-0.2202995E-03) number of electron 560.0000013 magnetization augmentation part 35.0928681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.0146 free energy = -0.677448243260E+03 energy without entropy= -0.677448243260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2298239E-04 (-0.6853015E-05) number of electron 560.0000013 magnetization augmentation part 35.0928681 magnetization free energy = -0.677448220278E+03 energy without entropy= -0.677448220278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5661 2 -35.5661 3 -35.2136 4 -35.2136 5 -35.0911 6 -35.0911 7 -35.0911 8 -35.0911 9 -39.1228 10 -39.2208 11 -39.0779 12 -39.0779 13 -39.0874 14 -39.0874 15 -39.0874 16 -39.0874 17 -95.1368 18 -95.1368 19 -95.1368 20 -95.1368 21 -94.8886 22 -94.8886 23 -94.8886 24 -94.8886 25 -93.8948 26 -93.8948 27 -93.4044 28 -93.4044 29 -93.2494 30 -93.2494 31 -93.2494 32 -93.2494 33 -74.4524 34 -74.4524 35 -74.4524 36 -74.4524 37 -74.6204 38 -74.6204 39 -74.6204 40 -74.6204 41 -74.6347 42 -74.6347 43 -74.6347 44 -74.6347 45 -74.8142 46 -74.8142 47 -74.8142 48 -74.8142 49 -74.6456 50 -74.6456 51 -74.6456 52 -74.6456 53 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----------------------------------------------------------------------------------------------- -.200E-09 -.155E-09 0.205E-09 0.533E-13 -.199E-12 -.227E-12 -.266E-14 -.999E-14 -.107E-13 0.331E-11 0.220E-10 -.990E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45346 0.00000 3.86499 -0.009254 -0.000000 -0.006114 5.52231 0.00000 5.46434 0.009254 0.000000 0.006114 2.89044 -0.00000 8.82532 0.005661 -0.000000 0.016030 16.08533 0.00000 0.50401 -0.005661 0.000000 -0.016030 23.02961 4.91572 7.75290 -0.006271 0.000801 -0.002812 15.87653 4.91572 1.29784 0.006271 0.000801 0.002812 5.91135 3.08725 1.43714 0.006271 -0.000801 0.002812 13.06443 3.08725 7.89220 -0.006271 -0.000801 -0.002812 9.48789 0.00000 4.66467 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.50530 4.00148 4.73432 -0.000000 -0.000000 -0.000000 14.47048 4.00148 4.59502 -0.000000 -0.000000 -0.000000 19.72917 4.00379 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0.013906 -0.008449 0.007768 12.72935 4.79664 2.57620 -0.013906 -0.008449 -0.007768 13.19855 0.00000 7.65798 0.003518 0.000000 -0.017447 5.77722 0.00000 1.67135 -0.003518 -0.000000 0.017447 12.22859 0.00000 8.93165 -0.009831 -0.000000 -0.004485 6.74719 0.00000 0.39769 0.009831 0.000000 0.004485 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7548520731 eV energy without entropy= -689.7548520731 energy(sigma->0) = -689.75485207 d Force = 0.1567858E-02[ 0.146E-02, 0.168E-02] d Energy = 0.1629256E-02-0.614E-04 d Force = 0.1069648E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.2061162E+01-0.992E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001629 1 .order -0.001642 -0.001750 -0.001534 (g-gl).g = 0.106E-01 g.g = 0.114E-01 gl.gl = 0.894E-02 g(Force) = 0.111E-01 g(Stress)= 0.278E-03 ortho = 0.130E-02 gamma = 1.18059 trial = 0.13551 opt step = 0.54206 (harmonic = 1.09525) maximal distance =0.00536182 next E = -689.760295 (d E = -0.00707) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4507133E-02 (-0.7662712E-01) number of electron 560.0000011 magnetization augmentation part 35.0769875 magnetization free energy = -0.677443736127E+03 energy without entropy= -0.677443736127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5021839E-03 (-0.1940968E-02) number of electron 560.0000011 magnetization augmentation part 35.0925190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 1.0116 free energy = -0.677444238310E+03 energy without entropy= -0.677444238310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2151738E-03 (-0.7129645E-04) number of electron 560.0000011 magnetization augmentation part 35.0949796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 1.1778 1.3561 free energy = -0.677444023137E+03 energy without entropy= -0.677444023137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.4906535E-04 (-0.2143062E-04) number of electron 560.0000011 magnetization augmentation part 35.0949796 magnetization free energy = -0.677443974071E+03 energy without entropy= -0.677443974071E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5603 2 -35.5603 3 -35.2099 4 -35.2099 5 -35.0855 6 -35.0855 7 -35.0855 8 -35.0855 9 -39.1145 10 -39.2078 11 -39.0752 12 -39.0752 13 -39.0815 14 -39.0815 15 -39.0815 16 -39.0815 17 -95.1383 18 -95.1383 19 -95.1383 20 -95.1383 21 -94.8860 22 -94.8860 23 -94.8860 24 -94.8860 25 -93.8948 26 -93.8948 27 -93.3973 28 -93.3973 29 -93.2500 30 -93.2500 31 -93.2500 32 -93.2500 33 -74.4465 34 -74.4465 35 -74.4465 36 -74.4465 37 -74.6348 38 -74.6349 39 -74.6348 40 -74.6349 41 -74.6261 42 -74.6261 43 -74.6261 44 -74.6261 45 -74.8115 46 -74.8115 47 -74.8115 48 -74.8115 49 -74.6424 50 -74.6424 51 -74.6424 52 -74.6424 53 -74.5338 54 -74.5338 55 -74.5338 56 -74.5338 57 -74.7103 58 -74.7103 59 -74.7103 60 -74.7103 61 -74.2125 62 -74.2125 63 -74.2125 64 -74.2125 65 -75.1812 66 -75.1812 67 -74.8719 68 -74.8719 69 -75.1214 70 -75.1214 71 -75.1214 72 -75.1214 73 -74.8884 74 -74.8884 75 -74.8884 76 -74.8884 77 -75.2663 78 -75.2663 79 -75.2663 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----------------------------------------------------------------------------------- 13.44954 0.00000 3.86512 -0.007933 -0.000000 -0.005510 5.52148 0.00000 5.46541 0.007933 0.000000 0.005510 2.89140 -0.00000 8.82710 0.004493 -0.000000 0.014344 16.07962 0.00000 0.50344 -0.004493 0.000000 -0.014344 23.02270 4.91609 7.75442 -0.006969 0.000269 -0.003830 15.87264 4.91609 1.29963 0.006969 0.000269 0.003830 5.91048 3.08618 1.43787 0.006969 -0.000269 0.003830 13.06054 3.08618 7.89266 -0.006969 -0.000269 -0.003830 9.48551 0.00000 4.66527 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.50443 4.00113 4.73439 0.000000 0.000000 -0.000000 14.46659 4.00113 4.59615 0.000000 0.000000 -0.000000 19.72398 4.00320 2.10904 -0.004603 -0.011349 0.005639 19.17135 4.00320 6.94500 0.004603 -0.011349 -0.005639 9.20920 3.99907 7.08325 0.004603 0.011349 -0.005639 9.76183 3.99907 2.24729 -0.004603 0.011349 0.005639 21.35000 5.25503 4.67014 0.004219 0.026365 0.043229 17.54533 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0.006917 0.000000 0.004353 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7579839556 eV energy without entropy= -689.7579839556 energy(sigma->0) = -689.75798396 d Force = 0.3016133E-02[ 0.167E-02, 0.436E-02] d Energy = 0.3131883E-02-0.116E-03 d Force = 0.3207920E+01[ 0.321E+01, 0.321E+01] d Ewald = 0.6183973E+01-0.298E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1741273E-01 (-0.3079757E+00) number of electron 560.0000006 magnetization augmentation part 35.0611242 magnetization free energy = -0.677426610406E+03 energy without entropy= -0.677426610406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2142733E-02 (-0.7911373E-02) number of electron 560.0000006 magnetization augmentation part 35.0923018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 1.0051 free energy = -0.677428753140E+03 energy without entropy= -0.677428753140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8554040E-03 (-0.2766206E-03) number of electron 560.0000006 magnetization augmentation part 35.0968701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 1.1648 1.3666 free energy = -0.677427897736E+03 energy without entropy= -0.677427897736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2009006E-03 (-0.9377717E-04) number of electron 560.0000006 magnetization augmentation part 35.0917026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 1.9503 0.9944 0.9944 free energy = -0.677427696835E+03 energy without entropy= -0.677427696835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9670330E-06 (-0.1045035E-04) number of electron 560.0000006 magnetization augmentation part 35.0917026 magnetization free energy = -0.677427697802E+03 energy without entropy= -0.677427697802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5477 2 -35.5477 3 -35.2027 4 -35.2027 5 -35.0737 6 -35.0737 7 -35.0737 8 -35.0737 9 -39.0972 10 -39.1821 11 -39.0698 12 -39.0698 13 -39.0702 14 -39.0702 15 -39.0702 16 -39.0702 17 -95.1396 18 -95.1396 19 -95.1396 20 -95.1396 21 -94.8790 22 -94.8790 23 -94.8790 24 -94.8790 25 -93.8938 26 -93.8938 27 -93.3820 28 -93.3820 29 -93.2504 30 -93.2504 31 -93.2504 32 -93.2504 33 -74.4321 34 -74.4321 35 -74.4321 36 -74.4321 37 -74.6708 38 -74.6708 39 -74.6708 40 -74.6708 41 -74.6066 42 -74.6066 43 -74.6066 44 -74.6066 45 -74.8069 46 -74.8069 47 -74.8069 48 -74.8069 49 -74.6383 50 -74.6383 51 -74.6383 52 -74.6383 53 -74.5293 54 -74.5293 55 -74.5293 56 -74.5293 57 -74.7042 58 -74.7042 59 -74.7042 60 -74.7042 61 -74.2058 62 -74.2058 63 -74.2058 64 -74.2058 65 -75.1745 66 -75.1745 67 -74.8620 68 -74.8620 69 -75.1139 70 -75.1139 71 -75.1139 72 -75.1139 73 -74.8809 74 -74.8809 75 -74.8809 76 -74.8809 77 -75.2623 78 -75.2623 79 -75.2623 80 -75.2623 81 -75.1528 82 -75.1528 83 -75.1528 84 -75.1528 85 -75.0284 86 -75.0284 87 -38.6864 88 -38.6864 89 -39.0466 90 -39.0466 91 -38.0035 92 -38.0035 93 -38.9346 94 -38.9346 95 -38.2546 96 -38.2545 97 -38.2546 98 -38.2545 99 -38.6354 100 -38.6354 101 -38.6354 102 -38.6354 103 -38.2962 104 -38.2961 105 -38.2962 106 -38.2961 107 -38.5133 108 -38.5134 109 -38.5133 110 -38.5134 111 -39.0269 112 -39.0269 113 -39.0269 114 -39.0269 115 -38.6828 116 -38.6829 117 -38.6828 118 -38.6829 119 -38.6477 120 -38.6477 121 -38.6477 122 -38.6477 123 -38.5037 124 -38.5037 125 -38.5037 126 -38.5037 127 -38.5391 128 -38.5391 129 -38.7026 130 -38.7026 E-fermi : -0.2562 XC(G=0): -8.5301 alpha+bet : -7.7094 Fermi energy: -0.2562233762 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2633 2.00000 2 -28.2633 2.00000 3 -27.9343 2.00000 4 -27.9343 2.00000 5 -27.8015 2.00000 6 -27.8015 2.00000 7 -27.7952 2.00000 8 -27.7951 2.00000 9 -23.5602 2.00000 10 -23.5514 2.00000 11 -23.4963 2.00000 12 -23.4934 2.00000 13 -23.2847 2.00000 14 -23.2787 2.00000 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0.016192 0.024051 0.018737 21.83631 2.74728 -0.19838 -0.016192 0.024051 -0.018737 11.88020 5.25359 -0.06225 -0.016192 -0.024051 -0.018737 7.08132 5.25359 9.39518 0.016192 -0.024051 0.018737 3.94920 0.00000 2.50596 -0.011669 -0.000000 0.010576 15.01232 0.00000 6.82698 0.011669 0.000000 -0.010576 2.20754 -0.00000 5.70183 0.002793 -0.000000 0.023761 16.75397 0.00000 3.63110 -0.002793 0.000000 -0.023761 23.45036 6.20418 0.97357 0.001182 0.004089 0.007470 15.42337 6.20418 8.08711 -0.001182 0.004089 -0.007470 5.46727 1.79669 8.22324 -0.001182 -0.004089 -0.007470 13.49425 1.79669 1.10970 0.001182 -0.004089 0.007470 20.43590 3.86179 8.53221 -0.032176 -0.023852 -0.007074 18.43783 3.86179 0.52847 0.032176 -0.023852 0.007074 8.48172 4.13908 0.66460 0.032176 0.023852 0.007074 10.47980 4.13908 8.66834 -0.032176 0.023852 -0.007074 20.94385 4.14977 3.77102 -0.014505 -0.032790 -0.023415 17.92988 4.14977 5.28965 0.014505 -0.032790 0.023415 7.97377 3.85109 5.42578 0.014505 0.032790 0.023415 10.98774 3.85109 3.90715 -0.014505 0.032790 -0.023415 20.74876 5.05959 6.01463 0.008021 -0.010413 -0.137093 18.12498 5.05959 3.04605 -0.008021 -0.010413 0.137093 8.16887 2.94128 3.18218 -0.008021 0.010413 0.137093 10.79265 2.94128 6.15076 0.008021 0.010413 -0.137093 20.89446 6.57058 4.08881 -0.026778 -0.043465 -0.025187 17.97927 6.57058 4.97187 0.026778 -0.043465 0.025187 8.02316 1.43028 5.10800 0.026778 0.043465 0.025187 10.93836 1.43028 4.22494 -0.026778 0.043465 -0.025187 20.35633 1.44896 8.82761 0.037515 0.036959 0.006640 18.51740 1.44896 0.23306 -0.037515 0.036959 -0.006640 8.56129 6.55191 0.36919 -0.037515 -0.036959 -0.006640 10.40023 6.55191 8.96374 0.037515 -0.036959 0.006640 21.29964 2.95186 1.17647 -0.019197 0.004602 0.021280 17.57409 2.95186 7.88420 0.019197 0.004602 -0.021280 7.61798 5.04901 8.02033 0.019197 -0.004602 -0.021280 11.34354 5.04901 1.31260 -0.019197 -0.004602 0.021280 22.82175 5.33379 4.78921 0.052458 -0.054514 -0.039260 16.05199 5.33379 4.27147 -0.052458 -0.054514 0.039260 6.09588 2.66708 4.40760 -0.052458 0.054514 0.039260 12.86564 2.66708 4.92533 0.052458 0.054514 -0.039260 3.39245 2.67754 0.09459 0.046647 -0.030770 -0.001857 15.56907 2.67754 9.23834 -0.046647 -0.030770 0.001857 25.52517 5.32333 9.10221 -0.046647 0.030770 0.001857 13.34856 5.32333 -0.04154 0.046647 0.030770 -0.001857 0.81944 -0.00000 1.90772 -0.002600 -0.000000 0.090777 18.14208 0.00000 7.42521 0.002600 0.000000 -0.090777 9.99730 0.00000 6.62512 -0.051390 -0.000000 0.092862 8.96422 0.00000 2.70781 0.051390 0.000000 -0.092862 3.63116 2.71388 6.09881 0.124744 0.148197 0.068290 15.33035 2.71388 3.23412 -0.124744 0.148197 -0.068290 25.28646 5.28699 3.09799 -0.124744 -0.148197 -0.068290 13.58727 5.28699 5.96268 0.124744 -0.148197 0.068290 20.44529 5.82414 1.44203 -0.000658 0.012463 0.024342 18.42844 5.82414 7.61864 0.000658 0.012463 -0.024342 8.47233 2.17673 7.75477 0.000658 -0.012463 -0.024342 10.48918 2.17673 1.57816 -0.000658 -0.012463 0.024342 19.76808 2.14260 6.20651 -0.010429 0.025508 0.055151 19.10566 2.14260 2.85416 0.010429 0.025508 -0.055151 9.14955 5.85827 2.99029 0.010429 -0.025508 -0.055151 9.81197 5.85827 6.34264 -0.010429 -0.025508 0.055151 3.60715 2.99519 3.18111 -0.022335 0.016449 -0.005966 15.35436 2.99519 6.15182 0.022335 0.016449 0.005966 25.31047 5.00568 6.01569 0.022335 -0.016449 0.005966 13.56326 5.00568 3.04498 -0.022335 -0.016449 -0.005966 12.24081 0.00000 7.95079 0.018129 0.000000 -0.018395 6.72071 0.00000 1.38214 -0.018129 -0.000000 0.018395 1.79719 -0.00000 2.02849 -0.044776 -0.000000 0.016487 17.16433 0.00000 7.30444 0.044776 0.000000 -0.016487 0.44455 -0.00000 2.80602 -0.008472 0.000000 -0.075963 18.51696 0.00000 6.52691 0.008472 -0.000000 0.075963 10.90645 0.00000 7.04084 0.017066 0.000000 0.000013 8.05507 0.00000 2.29210 -0.017066 -0.000000 -0.000013 9.39226 0.00000 7.38712 0.043193 0.000000 -0.054190 9.56926 0.00000 1.94581 -0.043193 -0.000000 0.054190 4.24202 2.41015 6.83953 -0.031079 0.009743 -0.020005 14.71950 2.41015 2.49341 0.031079 0.009743 0.020005 24.67561 5.59071 2.35728 0.031079 -0.009743 0.020005 14.19812 5.59071 6.70340 -0.031079 -0.009743 -0.020005 3.09099 1.92432 5.85374 -0.078784 -0.129539 -0.030488 15.87053 1.92432 3.47919 0.078784 -0.129539 0.030488 25.82664 6.07655 3.34306 0.078784 0.129539 0.030488 13.04709 6.07655 5.71761 -0.078784 0.129539 -0.030488 21.32821 5.77422 1.00130 0.010438 -0.001431 -0.008223 17.54552 5.77422 8.05938 -0.010438 -0.001431 0.008223 7.58942 2.22665 8.19551 -0.010438 0.001431 0.008223 11.37210 2.22665 1.13742 0.010438 0.001431 -0.008223 20.64381 6.26866 2.30270 -0.024237 -0.018319 -0.007004 18.22993 6.26866 6.75798 0.024237 -0.018319 0.007004 8.27382 1.73221 6.89411 0.024237 0.018319 0.007004 10.68770 1.73221 2.43883 -0.024237 0.018319 -0.007004 20.44762 2.01020 5.52052 0.038281 0.007400 -0.010662 18.42612 2.01020 3.54015 -0.038281 0.007400 0.010662 8.47001 5.99067 3.67628 -0.038281 -0.007400 0.010662 10.49151 5.99067 5.65665 0.038281 -0.007400 -0.010662 20.08459 1.67049 7.01696 0.016985 0.009432 -0.040951 18.78914 1.67049 2.04371 -0.016985 0.009432 0.040951 8.83303 6.33038 2.17984 -0.016985 -0.009432 0.040951 10.12849 6.33038 7.15309 0.016985 -0.009432 -0.040951 3.69831 2.01476 3.08574 -0.006317 0.006555 0.002471 15.26321 2.01476 6.24719 0.006317 0.006555 -0.002471 25.21932 5.98611 6.11106 0.006317 -0.006555 -0.002471 13.65441 5.98611 2.94961 -0.006317 -0.006555 0.002471 22.67566 3.20820 2.44305 0.027078 -0.018586 0.004042 16.19808 3.20820 6.61762 -0.027078 -0.018586 -0.004042 6.24197 4.79267 6.75375 -0.027078 0.018586 -0.004042 12.71955 4.79267 2.57918 0.027078 0.018586 0.004042 13.18890 0.00000 7.65602 -0.024182 -0.000000 -0.000210 5.77262 0.00000 1.67691 0.024182 0.000000 0.000210 12.21781 0.00000 8.93120 -0.001283 0.000000 -0.004778 6.74371 0.00000 0.40173 0.001283 -0.000000 0.004778 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7564220793 eV energy without entropy= -689.7564220793 energy(sigma->0) = -689.75642208 d Force =-0.1568091E-02[-0.647E-02, 0.333E-02] d Energy =-0.1561876E-02-0.621E-05 d Force = 0.6411699E+01[ 0.641E+01, 0.641E+01] d Ewald = 0.1237029E+02-0.596E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1141845E-01 (-0.1322846E+00) number of electron 560.0000010 magnetization augmentation part 35.1130960 magnetization free energy = -0.677439115287E+03 energy without entropy= -0.677439115287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9210768E-03 (-0.3373655E-02) number of electron 560.0000010 magnetization augmentation part 35.0915036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0065 1.0065 free energy = -0.677440036364E+03 energy without entropy= -0.677440036364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3757658E-03 (-0.1285354E-03) number of electron 560.0000010 magnetization augmentation part 35.0874436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 1.2483 1.2483 free energy = -0.677439660598E+03 energy without entropy= -0.677439660598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.9848997E-04 (-0.3760623E-04) number of electron 560.0000010 magnetization augmentation part 35.0874436 magnetization free energy = -0.677439562108E+03 energy without entropy= -0.677439562108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5547 2 -35.5547 3 -35.2069 4 -35.2069 5 -35.0805 6 -35.0804 7 -35.0805 8 -35.0804 9 -39.1086 10 -39.1965 11 -39.0752 12 -39.0752 13 -39.0785 14 -39.0785 15 -39.0785 16 -39.0785 17 -95.1393 18 -95.1393 19 -95.1393 20 -95.1393 21 -94.8820 22 -94.8820 23 -94.8820 24 -94.8820 25 -93.8946 26 -93.8946 27 -93.3918 28 -93.3918 29 -93.2492 30 -93.2492 31 -93.2492 32 -93.2492 33 -74.4395 34 -74.4395 35 -74.4395 36 -74.4395 37 -74.6528 38 -74.6528 39 -74.6528 40 -74.6528 41 -74.6198 42 -74.6198 43 -74.6198 44 -74.6198 45 -74.8118 46 -74.8118 47 -74.8118 48 -74.8118 49 -74.6419 50 -74.6420 51 -74.6419 52 -74.6420 53 -74.5331 54 -74.5331 55 -74.5331 56 -74.5331 57 -74.7063 58 -74.7063 59 -74.7063 60 -74.7063 61 -74.2097 62 -74.2097 63 -74.2097 64 -74.2097 65 -75.1812 66 -75.1812 67 -74.8691 68 -74.8691 69 -75.1198 70 -75.1198 71 -75.1198 72 -75.1198 73 -74.8873 74 -74.8874 75 -74.8873 76 -74.8874 77 -75.2643 78 -75.2643 79 -75.2643 80 -75.2643 81 -75.1580 82 -75.1580 83 -75.1580 84 -75.1580 85 -75.0319 86 -75.0319 87 -38.6976 88 -38.6976 89 -39.0612 90 -39.0612 91 -38.0090 92 -38.0090 93 -38.9507 94 -38.9507 95 -38.2730 96 -38.2729 97 -38.2730 98 -38.2729 99 -38.6170 100 -38.6170 101 -38.6170 102 -38.6170 103 -38.2992 104 -38.2992 105 -38.2992 106 -38.2992 107 -38.5172 108 -38.5172 109 -38.5172 110 -38.5172 111 -39.0226 112 -39.0226 113 -39.0226 114 -39.0226 115 -38.6912 116 -38.6912 117 -38.6912 118 -38.6912 119 -38.6557 120 -38.6557 121 -38.6557 122 -38.6557 123 -38.5125 124 -38.5125 125 -38.5125 126 -38.5125 127 -38.5455 128 -38.5455 129 -38.7045 130 -38.7045 E-fermi : -0.2596 XC(G=0): -8.5272 alpha+bet : -7.7046 Fermi energy: -0.2595635533 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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10.69420 1.73225 2.43814 -0.021989 0.022855 -0.005971 20.45251 2.00647 5.51953 0.021574 0.020056 -0.009628 18.43537 2.00647 3.53680 -0.021574 0.020056 0.009628 8.47530 5.99531 3.67431 -0.021574 -0.020056 0.009628 10.49244 5.99531 5.65705 0.021574 -0.020056 -0.009628 20.08993 1.67003 7.01439 0.010777 0.004905 -0.018789 18.79795 1.67003 2.04195 -0.010777 0.004905 0.018789 8.83788 6.33175 2.17946 -0.010777 -0.004905 0.018789 10.12986 6.33175 7.15190 0.010777 -0.004905 -0.018789 3.69927 2.01539 3.08435 -0.001643 -0.002542 0.004491 15.26847 2.01539 6.24701 0.001643 -0.002542 -0.004491 25.22854 5.98639 6.10950 0.001643 0.002542 -0.004491 13.65934 5.98639 2.94684 -0.001643 0.002542 0.004491 22.68390 3.20738 2.44037 0.009846 -0.007029 -0.001659 16.20398 3.20738 6.61597 -0.009846 -0.007029 0.001659 6.24391 4.79441 6.75348 -0.009846 0.007029 0.001659 12.72383 4.79441 2.57788 0.009846 0.007029 -0.001659 13.19312 0.00000 7.65688 -0.012697 -0.000000 -0.007907 5.77463 0.00000 1.67448 0.012697 0.000000 0.007907 12.22251 0.00000 8.93140 -0.005429 -0.000000 -0.005394 6.74523 0.00000 0.39996 0.005429 0.000000 0.005394 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7586569559 eV energy without entropy= -689.7586569559 energy(sigma->0) = -689.75865696 d Force = 0.1906205E-02[-0.425E-03, 0.424E-02] d Energy = 0.2234877E-02-0.329E-03 d Force =-0.4200941E+01[-0.420E+01,-0.420E+01] d Ewald =-0.8102561E+01 0.390E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.2420410E-02 (-0.1855106E-01) number of electron 560.0000009 magnetization augmentation part 35.0821754 magnetization free energy = -0.677437240188E+03 energy without entropy= -0.677437240188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1984619E-03 (-0.4778125E-03) number of electron 560.0000009 magnetization augmentation part 35.0902316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 0.9778 free energy = -0.677437438650E+03 energy without entropy= -0.677437438650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5145735E-04 (-0.1184120E-04) number of electron 560.0000009 magnetization augmentation part 35.0902316 magnetization free energy = -0.677437387192E+03 energy without entropy= -0.677437387192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5515 2 -35.5515 3 -35.2031 4 -35.2031 5 -35.0770 6 -35.0770 7 -35.0770 8 -35.0770 9 -39.1064 10 -39.1934 11 -39.0714 12 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8.1330 0.00000 324 8.1799 0.00000 325 8.2407 0.00000 326 8.2507 0.00000 327 8.2550 0.00000 328 8.3037 0.00000 329 8.3604 0.00000 330 8.4032 0.00000 331 8.4396 0.00000 332 8.4640 0.00000 333 8.4905 0.00000 334 8.5080 0.00000 335 8.5142 0.00000 336 8.5307 0.00000 337 8.5832 0.00000 338 8.5895 0.00000 339 8.6732 0.00000 340 8.6892 0.00000 341 8.7028 0.00000 342 8.7231 0.00000 343 8.7502 0.00000 344 8.7699 0.00000 345 8.7973 0.00000 346 8.8447 0.00000 347 8.8550 0.00000 348 8.8915 0.00000 349 8.9165 0.00000 350 8.9917 0.00000 351 9.0140 0.00000 352 9.0522 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2675 2.00000 2 -28.2675 2.00000 3 -27.9352 2.00000 4 -27.9352 2.00000 5 -27.8053 2.00000 6 -27.8053 2.00000 7 -27.7989 2.00000 8 -27.7989 2.00000 9 -23.5588 2.00000 10 -23.5515 2.00000 11 -23.4966 2.00000 12 -23.4920 2.00000 13 -23.2868 2.00000 14 -23.2800 2.00000 15 -23.2237 2.00000 16 -23.2199 2.00000 17 -20.0528 2.00000 18 -20.0293 2.00000 19 -19.9740 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10.12993 6.33117 7.15209 0.015201 -0.001559 -0.018027 3.69911 2.01514 3.08480 -0.003490 0.004493 0.004133 15.26736 2.01514 6.24704 0.003490 0.004493 -0.004133 25.22646 5.98623 6.11013 0.003490 -0.004493 -0.004133 13.65821 5.98623 2.94788 -0.003490 -0.004493 0.004133 22.68206 3.20756 2.44147 0.011172 -0.008882 -0.000779 16.20261 3.20756 6.61654 -0.011172 -0.008882 0.000779 6.24351 4.79380 6.75346 -0.011172 0.008882 0.000779 12.72296 4.79380 2.57839 0.011172 0.008882 -0.000779 13.19220 0.00000 7.65647 -0.011879 -0.000000 -0.006418 5.77427 0.00000 1.67537 0.011879 0.000000 0.006418 12.22146 0.00000 8.93118 -0.003752 0.000000 -0.005449 6.74501 0.00000 0.40067 0.003752 -0.000000 0.005449 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7599318910 eV energy without entropy= -689.7599318910 energy(sigma->0) = -689.75993189 d Force = 0.1334172E-02[ 0.109E-02, 0.158E-02] d Energy = 0.1274935E-02 0.592E-04 d Force = 0.1360350E+01[ 0.136E+01, 0.136E+01] d Ewald = 0.2824158E+01-0.146E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001275 1 .order -0.001381 -0.001592 -0.001169 (g-gl).g = 0.148E-01 g.g = 0.109E-01 gl.gl = 0.114E-01 g(Force) = 0.104E-01 g(Stress)= 0.401E-03 ortho = 0.576E-03 gamma = 1.30393 trial = 0.13724 opt step = 0.51652 (harmonic = 0.51652) maximal distance =0.00738253 next E = -689.761653 (d E = -0.00300) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8961449E-02 (-0.1405239E+00) number of electron 560.0000006 magnetization augmentation part 35.0695297 magnetization free energy = -0.677428477200E+03 energy without entropy= -0.677428477200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1360062E-02 (-0.3477979E-02) number of electron 560.0000006 magnetization augmentation part 35.0901310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 1.0017 free energy = -0.677429837262E+03 energy without entropy= -0.677429837262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3377568E-03 (-0.9646579E-04) number of electron 560.0000006 magnetization augmentation part 35.0934559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 1.0904 1.7020 free energy = -0.677429499506E+03 energy without entropy= -0.677429499506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7366803E-04 (-0.4190601E-04) number of electron 560.0000006 magnetization augmentation part 35.0934559 magnetization free energy = -0.677429425838E+03 energy without entropy= -0.677429425838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5460 2 -35.5460 3 -35.1995 4 -35.1995 5 -35.0726 6 -35.0726 7 -35.0726 8 -35.0726 9 -39.1000 10 -39.1815 11 -39.0605 12 -39.0605 13 -39.0660 14 -39.0660 15 -39.0660 16 -39.0660 17 -95.1368 18 -95.1368 19 -95.1368 20 -95.1368 21 -94.8803 22 -94.8803 23 -94.8803 24 -94.8803 25 -93.8934 26 -93.8934 27 -93.3903 28 -93.3903 29 -93.2486 30 -93.2486 31 -93.2486 32 -93.2486 33 -74.4402 34 -74.4402 35 -74.4402 36 -74.4402 37 -74.6337 38 -74.6337 39 -74.6337 40 -74.6337 41 -74.6323 42 -74.6323 43 -74.6323 44 -74.6323 45 -74.8084 46 -74.8083 47 -74.8084 48 -74.8083 49 -74.6399 50 -74.6399 51 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8.8569 0.00000 348 8.8949 0.00000 349 8.9170 0.00000 350 8.9948 0.00000 351 9.0188 0.00000 352 9.0554 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2617 2.00000 2 -28.2617 2.00000 3 -27.9312 2.00000 4 -27.9312 2.00000 5 -27.8005 2.00000 6 -27.8005 2.00000 7 -27.7942 2.00000 8 -27.7942 2.00000 9 -23.5613 2.00000 10 -23.5540 2.00000 11 -23.4989 2.00000 12 -23.4943 2.00000 13 -23.2781 2.00000 14 -23.2712 2.00000 15 -23.2147 2.00000 16 -23.2109 2.00000 17 -20.0503 2.00000 18 -20.0268 2.00000 19 -19.9723 2.00000 20 -19.9595 2.00000 21 -19.9197 2.00000 22 -19.9051 2.00000 23 -19.8993 2.00000 24 -19.8927 2.00000 25 -19.8144 2.00000 26 -19.8143 2.00000 27 -19.8020 2.00000 28 -19.7888 2.00000 29 -19.7114 2.00000 30 -19.7107 2.00000 31 -19.6914 2.00000 32 -19.6889 2.00000 33 -19.6717 2.00000 34 -19.6663 2.00000 35 -19.6564 2.00000 36 -19.6538 2.00000 37 -19.4158 2.00000 38 -19.3777 2.00000 39 -19.3598 2.00000 40 -19.3581 2.00000 41 -19.3302 2.00000 42 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0.014537 -0.001911 12.72055 4.79213 2.57980 0.016953 0.014537 0.001911 13.18966 0.00000 7.65535 -0.010486 -0.000000 -0.002790 5.77328 0.00000 1.67783 0.010486 0.000000 0.002790 12.21854 0.00000 8.93058 0.000132 0.000000 -0.007403 6.74440 0.00000 0.40261 -0.000132 -0.000000 0.007403 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7615001934 eV energy without entropy= -689.7615001934 energy(sigma->0) = -689.76150019 d Force = 0.1384214E-02[-0.248E-03, 0.302E-02] d Energy = 0.1568302E-02-0.184E-03 d Force = 0.3751897E+01[ 0.375E+01, 0.376E+01] d Ewald = 0.7799144E+01-0.405E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.2262865E-02 (-0.1819898E-01) number of electron 560.0000006 magnetization augmentation part 35.0845880 magnetization free energy = -0.677427236641E+03 energy without entropy= -0.677427236641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2024488E-03 (-0.4481229E-03) number of electron 560.0000006 magnetization augmentation part 35.0918068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0132 1.0132 free energy = -0.677427439090E+03 energy without entropy= -0.677427439090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3745503E-04 (-0.1143334E-04) number of electron 560.0000006 magnetization augmentation part 35.0918068 magnetization free energy = -0.677427401635E+03 energy without entropy= -0.677427401635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.004046 2.89530 -0.00000 8.83113 0.001954 -0.000000 0.009551 16.06722 0.00000 0.50222 -0.001954 0.000000 -0.009551 23.00881 4.91653 7.75847 -0.002410 -0.002663 -0.003086 15.86559 4.91653 1.30543 0.002410 -0.002663 0.003086 5.90965 3.08296 1.44015 0.002410 0.002663 0.003086 13.05287 3.08296 7.89320 -0.002410 0.002663 -0.003086 9.48126 0.00000 4.66667 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.50329 3.99974 4.73404 -0.000000 0.000000 0.000000 14.45923 3.99974 4.59931 -0.000000 0.000000 0.000000 19.71339 4.00079 2.11799 -0.015103 -0.000476 -0.037142 19.16101 4.00079 6.94591 0.015103 -0.000476 0.037142 9.20507 3.99869 7.08064 0.015103 0.000476 0.037142 9.75745 3.99869 2.25271 -0.015103 0.000476 -0.037142 21.33679 5.25405 4.67519 0.031373 0.002261 -0.013876 17.53760 5.25405 4.38871 -0.031373 0.002261 0.013876 7.58166 2.74544 4.52343 -0.031373 -0.002261 0.013876 11.38086 2.74544 4.80991 0.031373 -0.002261 -0.013876 17.03824 2.74704 9.25905 -0.020594 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3.90794 0.014518 -0.040823 0.038500 20.74886 5.05846 6.01436 -0.030321 -0.002716 0.007822 18.12553 5.05846 3.04954 0.030321 -0.002716 -0.007822 8.16960 2.94103 3.18426 0.030321 0.002716 -0.007822 10.79292 2.94103 6.14909 -0.030321 0.002716 0.007822 20.89473 6.56942 4.09018 -0.031758 -0.003508 -0.010673 17.97967 6.56942 4.97372 0.031758 -0.003508 0.010673 8.02373 1.43006 5.10844 0.031758 0.003508 0.010673 10.93879 1.43006 4.22491 -0.031758 0.003508 -0.010673 20.35779 1.44854 8.82949 0.037654 0.028441 0.000745 18.51660 1.44854 0.23441 -0.037654 0.028441 -0.000745 8.56067 6.55094 0.36913 -0.037654 -0.028441 -0.000745 10.40185 6.55094 8.96422 0.037654 -0.028441 0.000745 21.29935 2.95103 1.18052 -0.005196 0.007597 -0.013037 17.57505 2.95103 7.88338 0.005196 0.007597 0.013037 7.61911 5.04845 8.01811 0.005196 -0.007597 0.013037 11.34341 5.04845 1.31524 -0.005196 -0.007597 -0.013037 22.82243 5.33235 4.78989 0.040209 -0.031794 -0.015051 16.05197 5.33235 4.27401 -0.040209 -0.031794 0.015051 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7.01765 0.031425 -0.005478 -0.017133 18.78755 1.67067 2.04625 -0.031425 -0.005478 0.017133 8.83161 6.32882 2.18098 -0.031425 0.005478 0.017133 10.13091 6.32882 7.15237 0.031425 0.005478 -0.017133 3.69858 2.01438 3.08641 -0.008127 0.016750 0.001750 15.26394 2.01438 6.24694 0.008127 0.016750 -0.001750 25.21988 5.98511 6.11221 0.008127 -0.016750 -0.001750 13.65452 5.98511 2.95169 -0.008127 -0.016750 0.001750 22.67636 3.20796 2.44548 0.009133 -0.013068 -0.002019 16.19803 3.20796 6.61842 -0.009133 -0.013068 0.002019 6.24209 4.79153 6.75314 -0.009133 0.013068 0.002019 12.72042 4.79153 2.58021 0.009133 0.013068 -0.002019 13.18923 0.00000 7.65471 -0.005547 -0.000000 -0.003434 5.77329 0.00000 1.67864 0.005547 0.000000 0.003434 12.21805 0.00000 8.93003 0.001211 0.000000 -0.009918 6.74447 0.00000 0.40332 -0.001211 -0.000000 0.009918 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7630759110 eV energy without entropy= -689.7630759110 energy(sigma->0) = -689.76307591 d Force = 0.1495101E-02[ 0.129E-02, 0.170E-02] d Energy = 0.1575718E-02-0.806E-04 d Force =-0.4092370E+00[-0.410E+00,-0.408E+00] d Ewald = 0.1269804E+01-0.168E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001576 1 .order -0.001542 -0.001745 -0.001338 (g-gl).g = 0.654E-02 g.g = 0.859E-02 gl.gl = 0.109E-01 g(Force) = 0.835E-02 g(Stress)= 0.240E-03 ortho =-0.667E-03 gamma = 0.60301 trial = 0.21309 opt step = 0.85238 (harmonic = 0.91347) maximal distance =0.00858107 next E = -689.765241 (d E = -0.00374) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1087848E-01 (-0.1625625E+00) number of electron 560.0000004 magnetization augmentation part 35.0760238 magnetization free energy = -0.677416560606E+03 energy without entropy= -0.677416560606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1736746E-02 (-0.3957676E-02) number of electron 560.0000004 magnetization augmentation part 35.0978482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 1.0410 free energy = -0.677418297352E+03 energy without entropy= -0.677418297352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3688348E-03 (-0.1177906E-03) number of electron 560.0000004 magnetization augmentation part 35.1020143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 1.0912 1.5704 free energy = -0.677417928517E+03 energy without entropy= -0.677417928517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7137466E-04 (-0.4429552E-04) number of electron 560.0000004 magnetization augmentation part 35.1020143 magnetization free energy = -0.677417857143E+03 energy without entropy= -0.677417857143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5369 2 -35.5369 3 -35.1905 4 -35.1905 5 -35.0640 6 -35.0640 7 -35.0640 8 -35.0640 9 -39.0951 10 -39.1751 11 -39.0448 12 -39.0448 13 -39.0512 14 -39.0512 15 -39.0512 16 -39.0512 17 -95.1322 18 -95.1322 19 -95.1322 20 -95.1322 21 -94.8711 22 -94.8710 23 -94.8711 24 -94.8710 25 -93.8834 26 -93.8834 27 -93.3989 28 -93.3989 29 -93.2402 30 -93.2402 31 -93.2402 32 -93.2402 33 -74.4240 34 -74.4240 35 -74.4240 36 -74.4240 37 -74.6306 38 -74.6306 39 -74.6306 40 -74.6306 41 -74.6231 42 -74.6231 43 -74.6231 44 -74.6231 45 -74.8116 46 -74.8116 47 -74.8116 48 -74.8116 49 -74.6303 50 -74.6303 51 -74.6303 52 -74.6303 53 -74.5195 54 -74.5195 55 -74.5195 56 -74.5195 57 -74.6979 58 -74.6979 59 -74.6979 60 -74.6979 61 -74.1983 62 -74.1984 63 -74.1983 64 -74.1984 65 -75.1815 66 -75.1815 67 -74.8627 68 -74.8627 69 -75.0984 70 -75.0984 71 -75.0984 72 -75.0984 73 -74.8656 74 -74.8656 75 -74.8656 76 -74.8656 77 -75.2667 78 -75.2667 79 -75.2667 80 -75.2667 81 -75.1417 82 -75.1417 83 -75.1417 84 -75.1417 85 -75.0308 86 -75.0308 87 -38.7243 88 -38.7243 89 -39.0809 90 -39.0809 91 -38.0062 92 -38.0062 93 -38.9617 94 -38.9617 95 -38.2679 96 -38.2679 97 -38.2679 98 -38.2679 99 -38.5398 100 -38.5398 101 -38.5398 102 -38.5398 103 -38.2741 104 -38.2741 105 -38.2741 106 -38.2741 107 -38.5123 108 -38.5124 109 -38.5123 110 -38.5124 111 -39.0179 112 -39.0179 113 -39.0179 114 -39.0179 115 -38.6968 116 -38.6969 117 -38.6968 118 -38.6969 119 -38.6446 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-0.015164 -0.008849 -0.014518 16.19564 3.20765 6.61933 0.015164 -0.008849 0.014518 6.24119 4.78972 6.75242 0.015164 0.008849 0.014518 12.72006 4.78972 2.58143 -0.015164 0.008849 -0.014518 13.18793 0.00000 7.65278 0.010478 0.000000 -0.004359 5.77332 0.00000 1.68106 -0.010478 -0.000000 0.004359 12.21657 0.00000 8.92838 0.005101 0.000000 -0.016312 6.74468 0.00000 0.40546 -0.005101 -0.000000 0.016312 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7643294712 eV energy without entropy= -689.7643294712 energy(sigma->0) = -689.76432947 d Force = 0.1229425E-02[-0.142E-02, 0.388E-02] d Energy = 0.1253560E-02-0.241E-04 d Force =-0.1237291E+01[-0.124E+01,-0.123E+01] d Ewald = 0.3801514E+01-0.504E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3216078E-02 (-0.1478670E-01) number of electron 560.0000004 magnetization augmentation part 35.1035548 magnetization free energy = -0.677421144595E+03 energy without entropy= -0.677421144595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1811899E-03 (-0.3713698E-03) number of electron 560.0000004 magnetization augmentation part 35.0961518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 1.0089 free energy = -0.677421325785E+03 energy without entropy= -0.677421325785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3316330E-04 (-0.1007206E-04) number of electron 560.0000004 magnetization augmentation part 35.0961518 magnetization free energy = -0.677421292621E+03 energy without entropy= -0.677421292621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5398 2 -35.5398 3 -35.1934 4 -35.1934 5 -35.0668 6 -35.0668 7 -35.0668 8 -35.0668 9 -39.0978 10 -39.1775 11 -39.0483 12 -39.0483 13 -39.0540 14 -39.0540 15 -39.0540 16 -39.0540 17 -95.1340 18 -95.1340 19 -95.1340 20 -95.1340 21 -94.8731 22 -94.8731 23 -94.8731 24 -94.8731 25 -93.8865 26 -93.8865 27 -93.3981 28 -93.3981 29 -93.2413 30 -93.2413 31 -93.2413 32 -93.2413 33 -74.4265 34 -74.4265 35 -74.4265 36 -74.4265 37 -74.6312 38 -74.6312 39 -74.6312 40 -74.6312 41 -74.6257 42 -74.6257 43 -74.6257 44 -74.6257 45 -74.8123 46 -74.8123 47 -74.8123 48 -74.8123 49 -74.6317 50 -74.6317 51 -74.6317 52 -74.6317 53 -74.5212 54 -74.5212 55 -74.5212 56 -74.5212 57 -74.7000 58 -74.7000 59 -74.7000 60 -74.7000 61 -74.1993 62 -74.1993 63 -74.1993 64 -74.1993 65 -75.1827 66 -75.1827 67 -74.8634 68 -74.8634 69 -75.1009 70 -75.1009 71 -75.1009 72 -75.1009 73 -74.8678 74 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5.25372 4.39006 -0.036663 -0.009019 -0.008974 7.58137 2.74429 4.52364 -0.036663 0.009019 -0.008974 11.38026 2.74429 4.81006 0.036663 0.009019 0.008974 17.03677 2.74665 9.25841 0.012105 0.025638 0.009253 21.83467 2.74665 -0.19187 -0.012105 0.025638 -0.009253 11.87976 5.25135 -0.05830 -0.012105 -0.025638 -0.009253 7.08187 5.25135 9.39199 0.012105 -0.025638 0.009253 3.94756 0.00000 2.50868 -0.007332 -0.000000 0.010771 15.01407 0.00000 6.82501 0.007332 0.000000 -0.010771 2.21091 -0.00000 5.70555 0.004006 -0.000000 0.020062 16.75072 0.00000 3.62814 -0.004006 0.000000 -0.020062 23.44736 6.20243 0.97913 -0.005728 0.005818 0.000015 15.42408 6.20243 8.08741 0.005728 0.005818 -0.000015 5.46918 1.79557 8.22098 0.005728 -0.005818 -0.000015 13.49245 1.79557 1.11271 -0.005728 -0.005818 0.000015 20.43503 3.85935 8.53264 -0.008572 -0.022245 0.023345 18.43641 3.85935 0.53390 0.008572 -0.022245 -0.023345 8.48150 4.13865 0.66748 0.008572 0.022245 -0.023345 10.48013 4.13865 8.66621 -0.008572 0.022245 0.023345 20.94036 4.14900 3.77578 0.010314 0.011943 0.006882 17.93108 4.14900 5.29076 -0.010314 0.011943 -0.006882 7.97618 3.84900 5.42434 -0.010314 -0.011943 -0.006882 10.98545 3.84900 3.90935 0.010314 -0.011943 0.006882 20.74656 5.05735 6.01527 -0.015096 0.013273 0.010538 18.12488 5.05735 3.05127 0.015096 0.013273 -0.010538 8.16997 2.94066 3.18485 0.015096 -0.013273 -0.010538 10.79166 2.94066 6.14885 -0.015096 -0.013273 0.010538 20.89284 6.56840 4.09131 -0.027167 0.010752 -0.010484 17.97860 6.56840 4.97523 0.027167 0.010752 0.010484 8.02370 1.42961 5.10881 0.027167 -0.010752 0.010484 10.93793 1.42961 4.22489 -0.027167 -0.010752 -0.010484 20.35743 1.44839 8.83115 0.035673 0.010112 -0.003906 18.51401 1.44839 0.23539 -0.035673 0.010112 0.003906 8.55911 6.54961 0.36897 -0.035673 -0.010112 0.003906 10.40252 6.54961 8.96472 0.035673 -0.010112 -0.003906 21.29735 2.95018 1.18340 -0.000466 0.013086 -0.004490 17.57409 2.95018 7.88313 0.000466 0.013086 0.004490 7.61919 5.04783 8.01671 0.000466 -0.013086 0.004490 11.34244 5.04783 1.31698 -0.000466 -0.013086 -0.004490 22.82113 5.33093 4.79047 0.016908 -0.020471 -0.010759 16.05030 5.33093 4.27607 -0.016908 -0.020471 0.010759 6.09540 2.66707 4.40965 -0.016908 0.020471 0.010759 12.86623 2.66707 4.92405 0.016908 0.020471 -0.010759 3.39391 2.67712 0.09609 0.008283 -0.017633 -0.002685 15.56772 2.67712 9.23761 -0.008283 -0.017633 0.002685 25.52262 5.32089 9.10403 -0.008283 0.017633 0.002685 13.34881 5.32089 -0.03749 0.008283 0.017633 -0.002685 0.81601 -0.00000 1.91020 -0.071395 -0.000000 -0.018960 18.14562 0.00000 7.42350 0.071395 0.000000 0.018960 9.99650 0.00000 6.62645 0.015262 0.000000 -0.017786 8.96513 0.00000 2.70724 -0.015262 -0.000000 0.017786 3.63425 2.71611 6.09905 -0.076448 -0.066589 -0.038411 15.32738 2.71611 3.23464 0.076448 -0.066589 0.038411 25.28228 5.28190 3.10106 0.076448 0.066589 0.038411 13.58916 5.28190 5.96548 -0.076448 0.066589 -0.038411 20.44203 5.82319 1.44484 0.007547 -0.009729 -0.002181 18.42941 5.82319 7.62170 -0.007547 -0.009729 0.002181 8.47451 2.17481 7.75528 -0.007547 0.009729 0.002181 10.48712 2.17481 1.57842 0.007547 0.009729 -0.002181 19.77247 2.14637 6.21045 0.012633 0.014560 -0.024612 19.09897 2.14637 2.85609 -0.012633 0.014560 0.024612 9.14406 5.85163 2.98967 -0.012633 -0.014560 0.024612 9.81757 5.85163 6.34403 0.012633 -0.014560 -0.024612 3.60779 2.99461 3.18062 0.008586 0.015374 0.014480 15.35384 2.99461 6.15307 -0.008586 0.015374 -0.014480 25.30874 5.00339 6.01950 -0.008586 -0.015374 -0.014480 13.56270 5.00339 3.04704 0.008586 -0.015374 0.014480 12.24103 0.00000 7.94824 -0.009505 -0.000000 -0.004164 6.72060 0.00000 1.38546 0.009505 0.000000 0.004164 1.79135 -0.00000 2.03218 0.041421 0.000000 0.037908 17.17028 0.00000 7.30152 -0.041421 -0.000000 -0.037908 0.43645 -0.00000 2.80442 -0.028656 -0.000000 0.010215 18.52518 0.00000 6.52927 0.028656 0.000000 -0.010215 10.90647 0.00000 7.04018 0.012705 0.000000 0.011059 8.05516 0.00000 2.29351 -0.012705 -0.000000 -0.011059 9.39212 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-0.000000 0.014769 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7645127717 eV energy without entropy= -689.7645127717 energy(sigma->0) = -689.76451277 d Force = 0.1322995E-03[-0.164E-03, 0.429E-03] d Energy = 0.1833005E-03-0.510E-04 d Force = 0.3738991E+00[ 0.373E+00, 0.375E+00] d Ewald =-0.1143899E+01 0.152E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5062806E-03 (-0.2532078E-01) number of electron 560.0000004 magnetization augmentation part 35.0928715 magnetization free energy = -0.677420819504E+03 energy without entropy= -0.677420819504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4686005E-03 (-0.6007026E-03) number of electron 560.0000004 magnetization augmentation part 35.0959901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 0.9360 free energy = -0.677421288104E+03 energy without entropy= -0.677421288104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4218359E-04 (-0.1311421E-04) number of electron 560.0000004 magnetization augmentation part 35.0959901 magnetization free energy = -0.677421245921E+03 energy without entropy= -0.677421245921E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5373 2 -35.5373 3 -35.1899 4 -35.1899 5 -35.0645 6 -35.0645 7 -35.0645 8 -35.0645 9 -39.0950 10 -39.1765 11 -39.0480 12 -39.0480 13 -39.0529 14 -39.0529 15 -39.0529 16 -39.0529 17 -95.1322 18 -95.1322 19 -95.1322 20 -95.1322 21 -94.8708 22 -94.8707 23 -94.8708 24 -94.8707 25 -93.8845 26 -93.8845 27 -93.3940 28 -93.3940 29 -93.2409 30 -93.2409 31 -93.2409 32 -93.2409 33 -74.4272 34 -74.4272 35 -74.4272 36 -74.4272 37 -74.6284 38 -74.6284 39 -74.6284 40 -74.6284 41 -74.6223 42 -74.6223 43 -74.6223 44 -74.6223 45 -74.8107 46 -74.8107 47 -74.8107 48 -74.8107 49 -74.6268 50 -74.6268 51 -74.6268 52 -74.6268 53 -74.5213 54 -74.5213 55 -74.5213 56 -74.5213 57 -74.7042 58 -74.7042 59 -74.7042 60 -74.7042 61 -74.1984 62 -74.1984 63 -74.1984 64 -74.1984 65 -75.1829 66 -75.1829 67 -74.8617 68 -74.8617 69 -75.1017 70 -75.1017 71 -75.1017 72 -75.1017 73 -74.8669 74 -74.8669 75 -74.8669 76 -74.8669 77 -75.2669 78 -75.2669 79 -75.2669 80 -75.2669 81 -75.1439 82 -75.1439 83 -75.1439 84 -75.1439 85 -75.0336 86 -75.0336 87 -38.7091 88 -38.7091 89 -39.0822 90 -39.0822 91 -38.0040 92 -38.0040 93 -38.9529 94 -38.9529 95 -38.2619 96 -38.2619 97 -38.2619 98 -38.2619 99 -38.5639 100 -38.5639 101 -38.5639 102 -38.5639 103 -38.2747 104 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0.010496 0.001494 13.34962 5.32056 -0.03647 0.005622 0.010496 -0.001494 0.81469 -0.00000 1.91065 -0.062757 -0.000000 -0.015031 18.14826 0.00000 7.42377 0.062757 0.000000 0.015031 9.99729 0.00000 6.62687 -0.001597 0.000000 -0.004560 8.96566 0.00000 2.70754 0.001597 -0.000000 0.004560 3.63447 2.71575 6.09911 -0.051238 -0.036606 -0.025839 15.32848 2.71575 3.23530 0.051238 -0.036606 0.025839 25.28374 5.28170 3.10240 0.051238 0.036606 0.025839 13.58973 5.28170 5.96621 -0.051238 0.036606 -0.025839 20.44260 5.82290 1.44561 0.011621 -0.007779 0.004166 18.43087 5.82290 7.62301 -0.011621 -0.007779 -0.004166 8.47561 2.17456 7.75591 -0.011621 0.007779 -0.004166 10.48734 2.17456 1.57851 0.011621 0.007779 0.004166 19.77500 2.14747 6.21144 0.007858 0.006353 -0.011756 19.09848 2.14747 2.85718 -0.007858 0.006353 0.011756 9.14321 5.84998 2.99008 -0.007858 -0.006353 0.011756 9.81973 5.84998 6.34434 0.007858 -0.006353 -0.011756 3.60830 2.99459 3.18079 0.006234 0.016077 0.012853 15.35465 2.99459 6.15362 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6.07633 3.34787 -0.045452 -0.049609 -0.025589 13.04669 6.07633 5.72074 0.045452 -0.049609 0.025589 21.32868 5.77312 1.00986 -0.008975 0.000632 -0.001301 17.54479 5.77312 8.05876 0.008975 0.000632 0.001301 7.58953 2.22433 8.19166 0.008975 -0.000632 0.001301 11.37342 2.22433 1.14276 -0.008975 -0.000632 -0.001301 20.63694 6.26445 2.30810 -0.013738 -0.002561 0.007862 18.23653 6.26445 6.76052 0.013738 -0.002561 -0.007862 8.28127 1.73301 6.89342 0.013738 0.002561 -0.007862 10.68168 1.73301 2.44100 -0.013738 0.002561 0.007862 20.45336 2.01727 5.52276 0.008693 0.013601 0.022759 18.42011 2.01727 3.54586 -0.008693 0.013601 -0.022759 8.46485 5.98019 3.67876 -0.008693 -0.013601 -0.022759 10.49810 5.98019 5.65566 0.008693 -0.013601 0.022759 20.08992 1.67077 7.01896 0.033071 0.002044 -0.022189 18.78355 1.67077 2.04965 -0.033071 0.002044 0.022189 8.82829 6.32669 2.18255 -0.033071 -0.002044 0.022189 10.13466 6.32669 7.15186 0.033071 -0.002044 -0.022189 3.69859 2.01423 3.08770 -0.006381 -0.007265 -0.002470 15.26436 2.01423 6.24671 0.006381 -0.007265 0.002470 25.21962 5.98323 6.11381 0.006381 0.007265 0.002470 13.65385 5.98323 2.95480 -0.006381 0.007265 -0.002470 22.67638 3.20761 2.44871 -0.007054 -0.009106 -0.009703 16.19709 3.20761 6.61990 0.007054 -0.009106 0.009703 6.24183 4.78984 6.75280 0.007054 0.009106 0.009703 12.72112 4.78984 2.58161 -0.007054 0.009106 -0.009703 13.18915 0.00000 7.65307 0.002496 0.000000 -0.002789 5.77380 0.00000 1.68134 -0.002496 -0.000000 0.002789 12.21770 0.00000 8.92862 0.004306 0.000000 -0.013552 6.74525 0.00000 0.40580 -0.004306 -0.000000 0.013552 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7662366128 eV energy without entropy= -689.7662366128 energy(sigma->0) = -689.76623661 d Force = 0.1728331E-02[ 0.145E-02, 0.200E-02] d Energy = 0.1723841E-02 0.449E-05 d Force =-0.4549385E+00[-0.456E+00,-0.454E+00] d Ewald = 0.3887944E+00-0.844E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001724 1 .order -0.001752 -0.002013 -0.001490 (g-gl).g = 0.951E-02 g.g = 0.958E-02 gl.gl = 0.859E-02 g(Force) = 0.893E-02 g(Stress)= 0.657E-03 ortho = 0.301E-03 gamma = 1.10706 trial = 0.20295 opt step = 0.78201 (harmonic = 0.78201) maximal distance =0.00979659 next E = -689.768390 (d E = -0.00388) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6447659E-02 (-0.2029838E+00) number of electron 560.0000003 magnetization augmentation part 35.0906225 magnetization free energy = -0.677414840445E+03 energy without entropy= -0.677414840445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3471542E-02 (-0.4590044E-02) number of electron 560.0000003 magnetization augmentation part 35.0991141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.9718 free energy = -0.677418311988E+03 energy without entropy= -0.677418311988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3076368E-03 (-0.1258291E-03) number of electron 560.0000003 magnetization augmentation part 35.1006566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 1.0696 1.7548 free energy = -0.677418004351E+03 energy without entropy= -0.677418004351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9762681E-04 (-0.6327851E-04) number of electron 560.0000003 magnetization augmentation part 35.1006566 magnetization free energy = -0.677417906724E+03 energy without entropy= -0.677417906724E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5354 2 -35.5354 3 -35.1833 4 -35.1833 5 -35.0660 6 -35.0660 7 -35.0660 8 -35.0660 9 -39.0854 10 -39.1753 11 -39.0469 12 -39.0469 13 -39.0488 14 -39.0488 15 -39.0488 16 -39.0488 17 -95.1329 18 -95.1329 19 -95.1329 20 -95.1329 21 -94.8683 22 -94.8683 23 -94.8683 24 -94.8683 25 -93.8853 26 -93.8853 27 -93.3856 28 -93.3856 29 -93.2424 30 -93.2424 31 -93.2424 32 -93.2424 33 -74.4323 34 -74.4323 35 -74.4323 36 -74.4323 37 -74.6277 38 -74.6277 39 -74.6277 40 -74.6277 41 -74.6160 42 -74.6160 43 -74.6160 44 -74.6160 45 -74.8056 46 -74.8056 47 -74.8056 48 -74.8056 49 -74.6210 50 -74.6210 51 -74.6210 52 -74.6210 53 -74.5212 54 -74.5212 55 -74.5212 56 -74.5212 57 -74.7108 58 -74.7108 59 -74.7108 60 -74.7108 61 -74.1918 62 -74.1918 63 -74.1918 64 -74.1918 65 -75.1835 66 -75.1835 67 -74.8553 68 -74.8553 69 -75.1033 70 -75.1033 71 -75.1033 72 -75.1033 73 -74.8598 74 -74.8598 75 -74.8598 76 -74.8598 77 -75.2693 78 -75.2693 79 -75.2693 80 -75.2693 81 -75.1444 82 -75.1444 83 -75.1444 84 -75.1444 85 -75.0366 86 -75.0366 87 -38.7021 88 -38.7021 89 -39.0844 90 -39.0844 91 -38.0018 92 -38.0018 93 -38.9328 94 -38.9328 95 -38.2606 96 -38.2606 97 -38.2606 98 -38.2606 99 -38.5921 100 -38.5920 101 -38.5921 102 -38.5920 103 -38.2675 104 -38.2675 105 -38.2675 106 -38.2675 107 -38.4972 108 -38.4973 109 -38.4972 110 -38.4973 111 -39.0337 112 -39.0338 113 -39.0337 114 -39.0338 115 -38.6885 116 -38.6885 117 -38.6885 118 -38.6885 119 -38.6451 120 -38.6450 121 -38.6451 122 -38.6450 123 -38.5022 124 -38.5022 125 -38.5022 126 -38.5022 127 -38.5527 128 -38.5527 129 -38.7064 130 -38.7064 E-fermi : -0.2409 XC(G=0): -8.5355 alpha+bet : -7.7190 Fermi energy: -0.2409067593 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2516 2.00000 2 -28.2516 2.00000 3 -27.9158 2.00000 4 -27.9157 2.00000 5 -27.7943 2.00000 6 -27.7943 2.00000 7 -27.7881 2.00000 8 -27.7880 2.00000 9 -23.5617 2.00000 10 -23.5528 2.00000 11 -23.4974 2.00000 12 -23.4943 2.00000 13 -23.2788 2.00000 14 -23.2728 2.00000 15 -23.2166 2.00000 16 -23.2120 2.00000 17 -20.0561 2.00000 18 -20.0336 2.00000 19 -19.9757 2.00000 20 -19.9616 2.00000 21 -19.9257 2.00000 22 -19.9060 2.00000 23 -19.8996 2.00000 24 -19.8911 2.00000 25 -19.8185 2.00000 26 -19.8184 2.00000 27 -19.8157 2.00000 28 -19.7991 2.00000 29 -19.7183 2.00000 30 -19.7155 2.00000 31 -19.6775 2.00000 32 -19.6764 2.00000 33 -19.6702 2.00000 34 -19.6581 2.00000 35 -19.6542 2.00000 36 -19.6432 2.00000 37 -19.4168 2.00000 38 -19.3777 2.00000 39 -19.3500 2.00000 40 -19.3458 2.00000 41 -19.3312 2.00000 42 -19.3306 2.00000 43 -19.3014 2.00000 44 -19.2975 2.00000 45 -19.2804 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2.00000 146 -6.0994 2.00000 147 -5.9096 2.00000 148 -5.8691 2.00000 149 -5.5001 2.00000 150 -5.4620 2.00000 151 -5.3223 2.00000 152 -5.3008 2.00000 153 -5.0947 2.00000 154 -5.0559 2.00000 155 -5.0419 2.00000 156 -4.9796 2.00000 157 -4.9708 2.00000 158 -4.8144 2.00000 159 -4.7156 2.00000 160 -4.6896 2.00000 161 -4.6711 2.00000 162 -4.5785 2.00000 163 -4.5544 2.00000 164 -4.5136 2.00000 165 -4.4755 2.00000 166 -4.4483 2.00000 167 -4.2938 2.00000 168 -4.2792 2.00000 169 -3.9290 2.00000 170 -3.8493 2.00000 171 -3.8260 2.00000 172 -3.7869 2.00000 173 -3.7673 2.00000 174 -3.7456 2.00000 175 -3.6509 2.00000 176 -3.6245 2.00000 177 -3.6004 2.00000 178 -3.5934 2.00000 179 -3.5480 2.00000 180 -3.4985 2.00000 181 -3.4194 2.00000 182 -3.4186 2.00000 183 -3.4185 2.00000 184 -3.3878 2.00000 185 -3.3360 2.00000 186 -3.3290 2.00000 187 -3.2955 2.00000 188 -3.2735 2.00000 189 -3.2735 2.00000 190 -3.2472 2.00000 191 -3.1780 2.00000 192 -3.1385 2.00000 193 -3.1104 2.00000 194 -3.0907 2.00000 195 -3.0571 2.00000 196 -2.9881 2.00000 197 -2.9853 2.00000 198 -2.9659 2.00000 199 -2.9520 2.00000 200 -2.9035 2.00000 201 -2.8843 2.00000 202 -2.8093 2.00000 203 -2.7605 2.00000 204 -2.7442 2.00000 205 -2.7394 2.00000 206 -2.7091 2.00000 207 -2.6852 2.00000 208 -2.6695 2.00000 209 -2.5569 2.00000 210 -2.5412 2.00000 211 -2.4417 2.00000 212 -2.4125 2.00000 213 -2.3977 2.00000 214 -2.3909 2.00000 215 -2.3238 2.00000 216 -2.2916 2.00000 217 -2.2821 2.00000 218 -2.2394 2.00000 219 -2.2062 2.00000 220 -2.1464 2.00000 221 -2.0807 2.00000 222 -2.0781 2.00000 223 -2.0616 2.00000 224 -1.9470 2.00000 225 -1.9412 2.00000 226 -1.9294 2.00000 227 -1.9163 2.00000 228 -1.8975 2.00000 229 -1.7070 2.00000 230 -1.6999 2.00000 231 -1.6782 2.00000 232 -1.6747 2.00000 233 -1.6373 2.00000 234 -1.6336 2.00000 235 -1.5388 2.00000 236 -1.5180 2.00000 237 -1.4350 2.00000 238 -1.4306 2.00000 239 -1.4065 2.00000 240 -1.3571 2.00000 241 -1.3288 2.00000 242 -1.3222 2.00000 243 -1.3134 2.00000 244 -1.3130 2.00000 245 -1.2994 2.00000 246 -1.2460 2.00000 247 -1.2352 2.00000 248 -1.2240 2.00000 249 -1.2125 2.00000 250 -1.1730 2.00000 251 -1.1506 2.00000 252 -1.1345 2.00000 253 -1.1206 2.00000 254 -1.0969 2.00000 255 -1.0836 2.00000 256 -1.0832 2.00000 257 -1.0596 2.00000 258 -1.0533 2.00000 259 -1.0408 2.00000 260 -1.0397 2.00000 261 -1.0055 2.00000 262 -1.0000 2.00000 263 -0.9945 2.00000 264 -0.9845 2.00000 265 -0.9823 2.00000 266 -0.9746 2.00000 267 -0.9197 2.00000 268 -0.9039 2.00000 269 -0.8824 2.00000 270 -0.8729 2.00000 271 -0.8306 2.00000 272 -0.8220 2.00000 273 -0.8173 2.00000 274 -0.8138 2.00000 275 -0.7372 2.00000 276 -0.7233 2.00000 277 -0.7042 2.00000 278 -0.6913 2.00000 279 -0.5073 2.00000 280 -0.4975 2.00000 281 4.4667 0.00000 282 5.6042 0.00000 283 5.7818 0.00000 284 6.1198 0.00000 285 6.2221 0.00000 286 6.3699 0.00000 287 6.4431 0.00000 288 6.4709 0.00000 289 6.6265 0.00000 290 6.7249 0.00000 291 6.8165 0.00000 292 6.9231 0.00000 293 6.9773 0.00000 294 7.0096 0.00000 295 7.1357 0.00000 296 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0.006929 0.006195 12.72382 4.78865 2.58319 -0.004422 0.006929 -0.006195 13.19153 0.00000 7.65224 -0.004001 -0.000000 0.001406 5.77519 0.00000 1.68424 0.004001 0.000000 -0.001406 12.21965 0.00000 8.92788 0.006522 0.000000 -0.010278 6.74707 0.00000 0.40860 -0.006522 -0.000000 0.010278 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7679498696 eV energy without entropy= -689.7679498696 energy(sigma->0) = -689.76794987 d Force = 0.1479906E-02[-0.119E-02, 0.415E-02] d Energy = 0.1713257E-02-0.233E-03 d Force =-0.1304647E+01[-0.131E+01,-0.130E+01] d Ewald = 0.1103236E+01-0.241E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.9303503E-03 (-0.1130047E-01) number of electron 560.0000003 magnetization augmentation part 35.1012685 magnetization free energy = -0.677418934701E+03 energy without entropy= -0.677418934701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2114915E-03 (-0.2614996E-03) number of electron 560.0000003 magnetization augmentation part 35.0992169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 0.8682 free energy = -0.677419146193E+03 energy without entropy= -0.677419146193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2121431E-04 (-0.4874043E-05) number of electron 560.0000003 magnetization augmentation part 35.0992169 magnetization free energy = -0.677419124978E+03 energy without entropy= -0.677419124978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 2919642 Edisp (eV): -12.34885 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.27409 1131.27409 1131.27409 Ewald -5204.24573 -8232.45985 -7125.54998 0.00002 0.00002 397.35354 Hartree 6007.34796 3989.75446 4410.90458 -0.00003 0.00000 282.07850 E(xc) -2508.85053 -2513.69624 -2509.72145 0.00017 0.00003 1.13234 Local -9063.89905 -4240.12117 -5541.04872 0.00212 0.00000 -663.98928 n-local -683.63246 -693.63874 -682.84039 0.00294 -0.00259 -2.41600 augment 157.02727 170.91169 155.38462 -0.00095 -0.00003 -0.20601 Kinetic 10179.47801 10404.29870 10175.83690 0.06675 -0.00030 -14.15311 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.94796 -14.95715 -13.78261 -0.00000 0.00000 0.45887 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1.67086 7.02038 0.026749 0.016612 -0.039227 18.78254 1.67086 2.05275 -0.026749 0.016612 0.039227 8.82651 6.32541 2.18418 -0.026749 -0.016612 0.039227 10.13932 6.32541 7.15181 0.026749 -0.016612 -0.039227 3.69900 2.01412 3.08883 -0.004488 -0.012285 -0.002564 15.26683 2.01412 6.24716 0.004488 -0.012285 0.002564 25.22286 5.98215 6.11573 0.004488 0.012285 0.002564 13.65504 5.98215 2.95740 -0.004488 0.012285 -0.002564 22.67922 3.20734 2.45139 -0.004556 -0.007313 -0.006716 16.19868 3.20734 6.62174 0.004556 -0.007313 0.006716 6.24265 4.78893 6.75317 0.004556 0.007313 0.006716 12.72318 4.78893 2.58282 -0.004556 0.007313 -0.006716 13.19097 0.00000 7.65244 -0.003297 -0.000000 0.000471 5.77486 0.00000 1.68355 0.003297 0.000000 -0.000471 12.21919 0.00000 8.92805 0.005850 0.000000 -0.011646 6.74664 0.00000 0.40794 -0.005850 -0.000000 0.011646 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7679764845 eV energy without entropy= -689.7679764845 energy(sigma->0) = -689.76797648 d Force = 0.7425662E-04[-0.131E-03, 0.280E-03] d Energy = 0.2661486E-04 0.476E-04 d Force = 0.3084589E+00[ 0.308E+00, 0.309E+00] d Ewald =-0.2594348E+00 0.568E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3577209E-02 (-0.2308386E-01) number of electron 560.0000003 magnetization augmentation part 35.1023270 magnetization free energy = -0.677422723402E+03 energy without entropy= -0.677422723402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4254132E-03 (-0.5885064E-03) number of electron 560.0000003 magnetization augmentation part 35.0970840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 1.0607 free energy = -0.677423148815E+03 energy without entropy= -0.677423148815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5255143E-04 (-0.1318536E-04) number of electron 560.0000003 magnetization augmentation part 35.0970840 magnetization free energy = -0.677423096263E+03 energy without entropy= -0.677423096263E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5377 2 -35.5377 3 -35.1856 4 -35.1856 5 -35.0697 6 -35.0697 7 -35.0697 8 -35.0697 9 -39.0893 10 -39.1783 11 -39.0485 12 -39.0485 13 -39.0506 14 -39.0506 15 -39.0506 16 -39.0506 17 -95.1340 18 -95.1340 19 -95.1340 20 -95.1340 21 -94.8709 22 -94.8709 23 -94.8709 24 -94.8709 25 -93.8873 26 -93.8873 27 -93.3880 28 -93.3880 29 -93.2436 30 -93.2436 31 -93.2436 32 -93.2436 33 -74.4305 34 -74.4305 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22.68178 3.20759 2.45319 0.000044 -0.005901 -0.002507 16.20057 3.20759 6.62340 -0.000044 -0.005901 0.002507 6.24362 4.78936 6.75393 -0.000044 0.005901 0.002507 12.72483 4.78936 2.58372 0.000044 0.005901 -0.002507 13.19269 0.00000 7.65292 -0.000360 0.000000 -0.000933 5.77575 0.00000 1.68473 0.000360 -0.000000 0.000933 12.22089 0.00000 8.92843 0.005702 0.000000 -0.011176 6.74756 0.00000 0.40922 -0.005702 -0.000000 0.011176 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7696044150 eV energy without entropy= -689.7696044150 energy(sigma->0) = -689.76960441 d Force = 0.1428658E-02[ 0.111E-02, 0.174E-02] d Energy = 0.1627931E-02-0.199E-03 d Force =-0.1123712E+00[-0.113E+00,-0.112E+00] d Ewald =-0.1189522E+01 0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001628 1 .order -0.001633 -0.001955 -0.001311 (g-gl).g = 0.617E-02 g.g = 0.630E-02 gl.gl = 0.958E-02 g(Force) = 0.536E-02 g(Stress)= 0.932E-03 ortho = 0.640E-03 gamma = 0.64334 trial = 0.29145 opt step = 0.88443 (harmonic = 0.88443) maximal distance =0.00823215 next E = -689.770943 (d E = -0.00297) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4487511E-02 (-0.9371338E-01) number of electron 560.0000002 magnetization augmentation part 35.1033015 magnetization free energy = -0.677427636326E+03 energy without entropy= -0.677427636326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1592544E-02 (-0.2281380E-02) number of electron 560.0000002 magnetization augmentation part 35.0930527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0981 1.0981 free energy = -0.677429228869E+03 energy without entropy= -0.677429228869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2073374E-03 (-0.6178880E-04) number of electron 560.0000002 magnetization augmentation part 35.0896180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 1.0782 1.8010 free energy = -0.677429021532E+03 energy without entropy= -0.677429021532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.5270020E-04 (-0.2367198E-04) number of electron 560.0000002 magnetization augmentation part 35.0896180 magnetization free energy = -0.677428968832E+03 energy without entropy= -0.677428968832E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5369 2 -35.5369 3 -35.1857 4 -35.1857 5 -35.0737 6 -35.0737 7 -35.0737 8 -35.0737 9 -39.0951 10 -39.1872 11 -39.0457 12 -39.0457 13 -39.0520 14 -39.0520 15 -39.0520 16 -39.0520 17 -95.1342 18 -95.1342 19 -95.1342 20 -95.1342 21 -94.8727 22 -94.8727 23 -94.8727 24 -94.8727 25 -93.8916 26 -93.8916 27 -93.3878 28 -93.3878 29 -93.2446 30 -93.2446 31 -93.2446 32 -93.2446 33 -74.4318 34 -74.4318 35 -74.4318 36 -74.4318 37 -74.6059 38 -74.6059 39 -74.6059 40 -74.6059 41 -74.6406 42 -74.6406 43 -74.6406 44 -74.6406 45 -74.8099 46 -74.8098 47 -74.8099 48 -74.8098 49 -74.6265 50 -74.6265 51 -74.6265 52 -74.6265 53 -74.5192 54 -74.5192 55 -74.5192 56 -74.5192 57 -74.7094 58 -74.7094 59 -74.7094 60 -74.7094 61 -74.2022 62 -74.2022 63 -74.2022 64 -74.2022 65 -75.1897 66 -75.1897 67 -74.8613 68 -74.8613 69 -75.1048 70 -75.1048 71 -75.1048 72 -75.1048 73 -74.8648 74 -74.8648 75 -74.8648 76 -74.8648 77 -75.2762 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7.63130 0.019187 -0.017211 -0.009004 8.48247 2.17441 7.76001 0.019187 0.017211 -0.009004 10.49129 2.17441 1.58102 -0.019187 0.017211 0.009004 19.79144 2.15334 6.22015 0.012703 -0.003107 -0.061823 19.09997 2.15334 2.86346 -0.012703 -0.003107 0.061823 9.14114 5.84499 2.99217 -0.012703 0.003107 0.061823 9.83262 5.84499 6.34886 0.012703 0.003107 -0.061823 3.61172 2.99659 3.18276 -0.016134 -0.058282 -0.020274 15.36204 2.99659 6.15826 0.016134 -0.058282 0.020274 25.32087 5.00174 6.02955 0.016134 0.058282 0.020274 13.57055 5.00174 3.05406 -0.016134 0.058282 -0.020274 12.24888 0.00000 7.94862 0.000482 0.000000 -0.007986 6.72488 0.00000 1.39241 -0.000482 -0.000000 0.007986 1.78492 -0.00000 2.04241 -0.088693 -0.000000 0.013285 17.18884 0.00000 7.29862 0.088693 0.000000 -0.013285 0.42167 -0.00000 2.80543 -0.001302 0.000000 -0.047807 18.55209 0.00000 6.53560 0.001302 -0.000000 0.047807 10.91433 0.00000 7.04462 -0.048748 -0.000000 -0.007425 8.05943 0.00000 2.29640 0.048748 0.000000 0.007425 9.39773 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-0.000000 0.009541 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7707100998 eV energy without entropy= -689.7707100998 energy(sigma->0) = -689.77071010 d Force = 0.8325375E-03[-0.601E-03, 0.227E-02] d Energy = 0.1105685E-02-0.273E-03 d Force =-0.2341535E+00[-0.238E+00,-0.231E+00] d Ewald =-0.2425660E+01 0.219E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1928058E-02 (-0.4857826E-02) number of electron 560.0000002 magnetization augmentation part 35.0937141 magnetization free energy = -0.677430949590E+03 energy without entropy= -0.677430949590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.7096826E-04 (-0.1140966E-03) number of electron 560.0000002 magnetization augmentation part 35.0911830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 1.0163 free energy = -0.677431020558E+03 energy without entropy= -0.677431020558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.7321898E-05 (-0.2487450E-05) number of electron 560.0000002 magnetization augmentation part 35.0911830 magnetization free energy = -0.677431013236E+03 energy without entropy= -0.677431013236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5375 2 -35.5375 3 -35.1865 4 -35.1865 5 -35.0754 6 -35.0754 7 -35.0754 8 -35.0754 9 -39.0965 10 -39.1897 11 -39.0454 12 -39.0454 13 -39.0524 14 -39.0524 15 -39.0524 16 -39.0524 17 -95.1347 18 -95.1347 19 -95.1347 20 -95.1347 21 -94.8741 22 -94.8741 23 -94.8741 24 -94.8741 25 -93.8924 26 -93.8924 27 -93.3888 28 -93.3888 29 -93.2455 30 -93.2455 31 -93.2455 32 -93.2455 33 -74.4315 34 -74.4315 35 -74.4315 36 -74.4315 37 -74.6057 38 -74.6057 39 -74.6057 40 -74.6057 41 -74.6403 42 -74.6403 43 -74.6403 44 -74.6403 45 -74.8106 46 -74.8106 47 -74.8106 48 -74.8106 49 -74.6270 50 -74.6270 51 -74.6270 52 -74.6270 53 -74.5198 54 -74.5198 55 -74.5198 56 -74.5198 57 -74.7090 58 -74.7090 59 -74.7090 60 -74.7090 61 -74.2041 62 -74.2042 63 -74.2041 64 -74.2042 65 -75.1915 66 -75.1915 67 -74.8612 68 -74.8612 69 -75.1049 70 -75.1049 71 -75.1049 72 -75.1049 73 -74.8648 74 -74.8648 75 -74.8648 76 -74.8648 77 -75.2760 78 -75.2760 79 -75.2760 80 -75.2760 81 -75.1422 82 -75.1422 83 -75.1422 84 -75.1422 85 -75.0561 86 -75.0561 87 -38.6890 88 -38.6890 89 -39.0757 90 -39.0757 91 -37.9901 92 -37.9901 93 -38.9611 94 -38.9611 95 -38.2516 96 -38.2516 97 -38.2516 98 -38.2516 99 -38.5902 100 -38.5901 101 -38.5902 102 -38.5901 103 -38.2781 104 -38.2781 105 -38.2781 106 -38.2781 107 -38.5099 108 -38.5100 109 -38.5099 110 -38.5100 111 -39.0272 112 -39.0272 113 -39.0272 114 -39.0272 115 -38.7172 116 -38.7172 117 -38.7172 118 -38.7172 119 -38.6262 120 -38.6262 121 -38.6262 122 -38.6262 123 -38.4923 124 -38.4924 125 -38.4923 126 -38.4924 127 -38.5728 128 -38.5728 129 -38.7211 130 -38.7211 E-fermi : -0.2531 XC(G=0): -8.5327 alpha+bet : -7.7138 Fermi energy: -0.2531402326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2538 2.00000 2 -28.2538 2.00000 3 -27.9191 2.00000 4 -27.9191 2.00000 5 -27.8037 2.00000 6 -27.8037 2.00000 7 -27.7976 2.00000 8 -27.7975 2.00000 9 -23.5560 2.00000 10 -23.5470 2.00000 11 -23.4915 2.00000 12 -23.4884 2.00000 13 -23.2752 2.00000 14 -23.2692 2.00000 15 -23.2137 2.00000 16 -23.2090 2.00000 17 -20.0614 2.00000 18 -20.0391 2.00000 19 -19.9858 2.00000 20 -19.9708 2.00000 21 -19.9276 2.00000 22 -19.9032 2.00000 23 -19.9009 2.00000 24 -19.8995 2.00000 25 -19.8143 2.00000 26 -19.8084 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6.82589 0.005143 0.000000 -0.006896 2.21863 -0.00000 5.71676 -0.001715 -0.000000 0.018015 16.75627 0.00000 3.62507 0.001715 0.000000 -0.018015 23.45674 6.20411 0.99151 0.000283 0.000551 0.000650 15.43657 6.20411 8.09374 -0.000283 0.000551 -0.000650 5.47736 1.79462 8.22203 -0.000283 -0.000551 -0.000650 13.49753 1.79462 1.11980 0.000283 -0.000551 0.000650 20.44704 3.85773 8.54282 0.025488 -0.003577 0.034728 18.44627 3.85773 0.54243 -0.025488 -0.003577 -0.034728 8.48706 4.14101 0.67072 -0.025488 0.003577 -0.034728 10.48783 4.14101 8.67111 0.025488 0.003577 0.034728 20.95014 4.15072 3.78721 0.021316 0.035318 0.021112 17.94317 4.15072 5.29803 -0.021316 0.035318 -0.021112 7.98396 3.84802 5.42632 -0.021316 -0.035318 -0.021112 10.99093 3.84802 3.91550 0.021316 -0.035318 0.021112 20.75716 5.06012 6.02463 0.010597 0.026935 0.071603 18.13614 5.06012 3.06061 -0.010597 0.026935 -0.071603 8.17694 2.93862 3.18890 -0.010597 -0.026935 -0.071603 10.79795 2.93862 6.15292 0.010597 -0.026935 0.071603 20.90273 6.56974 4.09997 0.023874 -0.013349 0.025760 17.99057 6.56974 4.98528 -0.023874 -0.013349 -0.025760 8.03136 1.42900 5.11357 -0.023874 0.013349 -0.025760 10.94353 1.42900 4.22826 0.023874 0.013349 0.025760 20.37643 1.44846 8.84273 0.000875 -0.026370 -0.002927 18.51688 1.44846 0.24251 -0.000875 -0.026370 0.002927 8.55767 6.55028 0.37081 -0.000875 0.026370 0.002927 10.41722 6.55028 8.97102 0.000875 0.026370 -0.002927 21.30777 2.95156 1.19687 0.026343 0.004273 -0.030528 17.58553 2.95156 7.88838 -0.026343 0.004273 0.030528 7.62633 5.04717 8.01667 -0.026343 -0.004273 0.030528 11.34857 5.04717 1.32516 0.026343 -0.004273 -0.030528 22.83548 5.32918 4.79772 -0.067708 0.024143 0.019318 16.05783 5.32918 4.28752 0.067708 0.024143 -0.019318 6.09862 2.66956 4.41582 0.067708 -0.024143 -0.019318 12.87627 2.66956 4.92601 -0.067708 -0.024143 0.019318 3.39712 2.67752 0.09874 -0.006640 0.015427 -0.001474 15.57777 2.67752 9.24308 0.006640 0.015427 0.001474 25.53698 5.32122 9.11479 0.006640 -0.015427 0.001474 13.35633 5.32122 -0.02955 -0.006640 -0.015427 -0.001474 0.80697 -0.00000 1.91278 0.038128 -0.000000 0.068937 18.16793 0.00000 7.42905 -0.038128 0.000000 -0.068937 10.00270 0.00000 6.63242 0.074932 0.000000 -0.020688 8.97219 0.00000 2.70941 -0.074932 -0.000000 0.020688 3.63734 2.71700 6.10111 0.039321 0.022630 0.045256 15.33755 2.71700 3.24071 -0.039321 0.022630 -0.045256 25.29675 5.28173 3.11242 -0.039321 -0.022630 -0.045256 13.59655 5.28173 5.97282 0.039321 -0.022630 0.045256 20.45094 5.82420 1.45311 -0.021849 -0.018103 0.006978 18.44237 5.82420 7.63214 0.021849 -0.018103 -0.006978 8.48316 2.17454 7.76043 0.021849 0.018103 -0.006978 10.49173 2.17454 1.58140 -0.021849 0.018103 0.006978 19.79307 2.15389 6.22103 0.017061 0.001277 -0.060439 19.10024 2.15389 2.86421 -0.017061 0.001277 0.060439 9.14103 5.84485 2.99250 -0.017061 -0.001277 0.060439 9.83386 5.84485 6.34932 0.017061 -0.001277 -0.060439 3.61202 2.99680 3.18297 -0.016386 -0.058135 -0.020470 15.36287 2.99680 6.15885 0.016386 -0.058135 0.020470 25.32208 5.00193 6.03056 0.016386 0.058135 0.020470 13.57123 5.00193 3.05468 -0.016386 0.058135 -0.020470 12.24965 0.00000 7.94880 0.001237 0.000000 -0.007815 6.72524 0.00000 1.39303 -0.001237 -0.000000 0.007815 1.78426 -0.00000 2.04334 -0.087544 -0.000000 0.012564 17.19063 0.00000 7.29849 0.087544 0.000000 -0.012564 0.42052 -0.00000 2.80550 -0.000959 0.000000 -0.049794 18.55437 0.00000 6.53633 0.000959 -0.000000 0.049794 10.91498 0.00000 7.04517 -0.049998 -0.000000 -0.008182 8.05991 0.00000 2.29666 0.049998 0.000000 0.008182 9.39834 0.00000 7.39178 -0.017568 -0.000000 0.050212 9.57655 0.00000 1.95005 0.017568 0.000000 -0.050212 4.24843 2.41350 6.84133 -0.021573 0.013832 -0.016818 14.72646 2.41350 2.50050 0.021573 0.013832 0.016818 24.68567 5.58524 2.37221 0.021573 -0.013832 0.016818 14.20764 5.58524 6.71304 -0.021573 -0.013832 -0.016818 3.09752 1.92231 5.85828 -0.009968 -0.023525 -0.001506 15.87737 1.92231 3.48354 0.009968 -0.023525 0.001506 25.83658 6.07642 3.35525 0.009968 0.023525 0.001506 13.05673 6.07642 5.72999 -0.009968 0.023525 -0.001506 21.33889 5.77569 1.02200 0.009085 0.002296 -0.003402 17.55441 5.77569 8.06325 -0.009085 0.002296 0.003402 7.59521 2.22304 8.19154 -0.009085 -0.002296 0.003402 11.37968 2.22304 1.15029 0.009085 -0.002296 -0.003402 20.63858 6.26380 2.31781 0.003028 0.007661 0.012716 18.25472 6.26380 6.76744 -0.003028 0.007661 -0.012716 8.29552 1.73494 6.89573 -0.003028 -0.007661 -0.012716 10.67937 1.73494 2.44610 0.003028 -0.007661 0.012716 20.47169 2.02765 5.53142 -0.008851 0.022567 0.024297 18.42161 2.02765 3.55382 0.008851 0.022567 -0.024297 8.46241 5.97108 3.68211 0.008851 -0.022567 -0.024297 10.51249 5.97108 5.65971 -0.008851 -0.022567 0.024297 20.10963 1.67267 7.02379 0.038769 -0.010069 0.016223 18.78368 1.67267 2.06146 -0.038769 -0.010069 -0.016223 8.82447 6.32607 2.18975 -0.038769 0.010069 -0.016223 10.15042 6.32607 7.15208 0.038769 0.010069 0.016223 3.70045 2.01455 3.09130 -0.004298 0.053765 0.006723 15.27444 2.01455 6.25052 0.004298 0.053765 -0.006723 25.23365 5.98419 6.12223 0.004298 -0.053765 -0.006723 13.65966 5.98419 2.96301 -0.004298 -0.053765 0.006723 22.68811 3.20826 2.45770 0.010960 -0.002166 0.007944 16.20520 3.20826 6.62754 -0.010960 -0.002166 -0.007944 6.24599 4.79048 6.75583 -0.010960 0.002166 -0.007944 12.72890 4.79048 2.58599 0.010960 0.002166 0.007944 13.19696 0.00000 7.65414 0.007483 0.000000 -0.005045 5.77794 0.00000 1.68769 -0.007483 -0.000000 0.005045 12.22508 0.00000 8.92939 0.005609 0.000000 -0.009614 6.74982 0.00000 0.41244 -0.005609 -0.000000 0.009614 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7714032427 eV energy without entropy= -689.7714032427 energy(sigma->0) = -689.77140324 d Force = 0.6554297E-03[ 0.666E-03, 0.645E-03] d Energy = 0.6931429E-03-0.377E-04 d Force =-0.3561492E+00[-0.356E+00,-0.356E+00] d Ewald =-0.9542159E+00 0.598E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000693 1 .order -0.000675 -0.000665 -0.000685 (g-gl).g = 0.181E-01 g.g = 0.167E-01 gl.gl = 0.630E-02 g(Force) = 0.165E-01 g(Stress)= 0.195E-03 ortho =-0.934E-03 gamma = 2.87239 trial = 0.04760 opt step = 0.19040 (harmonic = 0.19040) maximal distance =0.00510235 next E = -689.773531 (d E = -0.00282) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5387521E-02 (-0.4338109E-01) number of electron 560.0000002 magnetization augmentation part 35.0984181 magnetization free energy = -0.677436408079E+03 energy without entropy= -0.677436408079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.6258249E-03 (-0.1009167E-02) number of electron 560.0000002 magnetization augmentation part 35.0901528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 0.9842 free energy = -0.677437033904E+03 energy without entropy= -0.677437033904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7118225E-04 (-0.2485443E-04) number of electron 560.0000002 magnetization augmentation part 35.0901528 magnetization free energy = -0.677436962722E+03 energy without entropy= -0.677436962722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5397 2 -35.5397 3 -35.1889 4 -35.1889 5 -35.0786 6 -35.0786 7 -35.0786 8 -35.0786 9 -39.1006 10 -39.1954 11 -39.0475 12 -39.0475 13 -39.0552 14 -39.0552 15 -39.0552 16 -39.0552 17 -95.1360 18 -95.1360 19 -95.1360 20 -95.1360 21 -94.8773 22 -94.8773 23 -94.8773 24 -94.8773 25 -93.8927 26 -93.8927 27 -93.3910 28 -93.3910 29 -93.2472 30 -93.2472 31 -93.2472 32 -93.2472 33 -74.4329 34 -74.4329 35 -74.4329 36 -74.4329 37 -74.6081 38 -74.6081 39 -74.6081 40 -74.6081 41 -74.6388 42 -74.6388 43 -74.6388 44 -74.6388 45 -74.8118 46 -74.8118 47 -74.8118 48 -74.8118 49 -74.6303 50 -74.6303 51 -74.6303 52 -74.6303 53 -74.5222 54 -74.5222 55 -74.5222 56 -74.5222 57 -74.7089 58 -74.7089 59 -74.7089 60 -74.7089 61 -74.2063 62 -74.2063 63 -74.2063 64 -74.2063 65 -75.1959 66 -75.1959 67 -74.8626 68 -74.8626 69 -75.1066 70 -75.1066 71 -75.1066 72 -75.1066 73 -74.8672 74 -74.8672 75 -74.8672 76 -74.8672 77 -75.2794 78 -75.2794 79 -75.2794 80 -75.2794 81 -75.1435 82 -75.1435 83 -75.1435 84 -75.1435 85 -75.0603 86 -75.0603 87 -38.6912 88 -38.6912 89 -39.0810 90 -39.0810 91 -37.9901 92 -37.9901 93 -38.9633 94 -38.9633 95 -38.2533 96 -38.2532 97 -38.2533 98 -38.2532 99 -38.5865 100 -38.5865 101 -38.5865 102 -38.5865 103 -38.2815 104 -38.2814 105 -38.2815 106 -38.2814 107 -38.5142 108 -38.5142 109 -38.5142 110 -38.5142 111 -39.0333 112 -39.0334 113 -39.0333 114 -39.0334 115 -38.7233 116 -38.7233 117 -38.7233 118 -38.7233 119 -38.6268 120 -38.6268 121 -38.6268 122 -38.6268 123 -38.4920 124 -38.4920 125 -38.4920 126 -38.4920 127 -38.5778 128 -38.5778 129 -38.7243 130 -38.7243 E-fermi : -0.2561 XC(G=0): -8.5315 alpha+bet : -7.7117 Fermi energy: -0.2561195124 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2559 2.00000 2 -28.2559 2.00000 3 -27.9214 2.00000 4 -27.9214 2.00000 5 -27.8067 2.00000 6 -27.8067 2.00000 7 -27.8006 2.00000 8 -27.8005 2.00000 9 -23.5551 2.00000 10 -23.5462 2.00000 11 -23.4907 2.00000 12 -23.4877 2.00000 13 -23.2758 2.00000 14 -23.2698 2.00000 15 -23.2144 2.00000 16 -23.2097 2.00000 17 -20.0659 2.00000 18 -20.0436 2.00000 19 -19.9910 2.00000 20 -19.9757 2.00000 21 -19.9295 2.00000 22 -19.9058 2.00000 23 -19.9021 2.00000 24 -19.9002 2.00000 25 -19.8185 2.00000 26 -19.8097 2.00000 27 -19.8082 2.00000 28 -19.8010 2.00000 29 -19.7161 2.00000 30 -19.7126 2.00000 31 -19.6918 2.00000 32 -19.6870 2.00000 33 -19.6777 2.00000 34 -19.6605 2.00000 35 -19.6547 2.00000 36 -19.6528 2.00000 37 -19.4096 2.00000 38 -19.3723 2.00000 39 -19.3644 2.00000 40 -19.3620 2.00000 41 -19.3241 2.00000 42 -19.3203 2.00000 43 -19.2984 2.00000 44 -19.2969 2.00000 45 -19.2785 2.00000 46 -19.2721 2.00000 47 -19.2248 2.00000 48 -19.2169 2.00000 49 -19.1976 2.00000 50 -19.1542 2.00000 51 -19.1210 2.00000 52 -19.0969 2.00000 53 -19.0920 2.00000 54 -19.0828 2.00000 55 -19.0350 2.00000 56 -19.0349 2.00000 57 -19.0319 2.00000 58 -19.0196 2.00000 59 -18.9880 2.00000 60 -18.9667 2.00000 61 -18.9302 2.00000 62 -18.9042 2.00000 63 -13.5449 2.00000 64 -13.5435 2.00000 65 -13.0026 2.00000 66 -12.9964 2.00000 67 -12.9587 2.00000 68 -12.9556 2.00000 69 -12.8609 2.00000 70 -12.8576 2.00000 71 -11.7593 2.00000 72 -11.7592 2.00000 73 -11.7544 2.00000 74 -11.7527 2.00000 75 -11.7285 2.00000 76 -11.7283 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15.27733 2.01509 6.25187 0.002897 0.054269 -0.007198 25.23769 5.98487 6.12483 0.002897 -0.054269 -0.007198 13.66131 5.98487 2.96531 -0.002897 -0.054269 0.007198 22.69145 3.20871 2.46027 0.013643 -0.000839 0.010420 16.20755 3.20871 6.62987 -0.013643 -0.000839 -0.010420 6.24719 4.79126 6.75691 -0.013643 0.000839 -0.010420 12.73109 4.79126 2.58731 0.013643 0.000839 0.010420 13.19923 0.00000 7.65485 0.010698 0.000000 -0.006791 5.77906 0.00000 1.68938 -0.010698 -0.000000 0.006791 12.22731 0.00000 8.92993 0.005769 0.000000 -0.009391 6.75097 0.00000 0.41430 -0.005769 -0.000000 0.009391 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7733003387 eV energy without entropy= -689.7733003387 energy(sigma->0) = -689.77330034 d Force = 0.1820534E-02[ 0.164E-02, 0.200E-02] d Energy = 0.1897096E-02-0.766E-04 d Force =-0.1068066E+01[-0.107E+01,-0.107E+01] d Ewald =-0.2861599E+01 0.179E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8725723E-02 (-0.1732221E+00) number of electron 560.0000003 magnetization augmentation part 35.1038655 magnetization free energy = -0.677445759627E+03 energy without entropy= -0.677445759627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2421204E-02 (-0.3983424E-02) number of electron 560.0000003 magnetization augmentation part 35.0872484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.677448180830E+03 energy without entropy= -0.677448180830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2887446E-03 (-0.1037426E-03) number of electron 560.0000003 magnetization augmentation part 35.0828356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.0733 1.6942 free energy = -0.677447892086E+03 energy without entropy= -0.677447892086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7740080E-04 (-0.3945467E-04) number of electron 560.0000003 magnetization augmentation part 35.0828356 magnetization free energy = -0.677447814685E+03 energy without entropy= -0.677447814685E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5390 2 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2.00000 266 -0.9779 2.00000 267 -0.9268 2.00000 268 -0.9115 2.00000 269 -0.8887 2.00000 270 -0.8804 2.00000 271 -0.8401 2.00000 272 -0.8320 2.00000 273 -0.8249 2.00000 274 -0.8222 2.00000 275 -0.7474 2.00000 276 -0.7354 2.00000 277 -0.7158 2.00000 278 -0.7032 2.00000 279 -0.5130 2.00000 280 -0.5042 2.00000 281 4.4483 0.00000 282 5.5880 0.00000 283 5.7598 0.00000 284 6.1013 0.00000 285 6.1975 0.00000 286 6.3516 0.00000 287 6.4237 0.00000 288 6.4660 0.00000 289 6.6006 0.00000 290 6.7012 0.00000 291 6.7991 0.00000 292 6.9008 0.00000 293 6.9624 0.00000 294 6.9912 0.00000 295 7.1279 0.00000 296 7.1280 0.00000 297 7.1302 0.00000 298 7.2355 0.00000 299 7.3270 0.00000 300 7.4382 0.00000 301 7.4629 0.00000 302 7.5054 0.00000 303 7.5530 0.00000 304 7.5652 0.00000 305 7.5670 0.00000 306 7.5732 0.00000 307 7.6042 0.00000 308 7.7117 0.00000 309 7.7174 0.00000 310 7.7668 0.00000 311 7.7936 0.00000 312 7.8148 0.00000 313 7.8553 0.00000 314 7.9287 0.00000 315 7.9402 0.00000 316 7.9485 0.00000 317 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2915289 Edisp (eV): -12.32824 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1129.65020 1129.65020 1129.65020 Ewald -5198.70024 -8223.50600 -7126.90007 0.00002 0.00002 388.03851 Hartree 6011.13820 3992.74722 4412.33984 -0.00003 0.00003 275.63752 E(xc) -2508.56001 -2513.38057 -2509.48037 0.00017 0.00003 1.13856 Local -9071.36910 -4249.68652 -5540.33536 0.00211 -0.00002 -648.62975 n-local -683.49799 -693.55864 -682.93166 0.00344 -0.00269 -2.45916 augment 156.92811 170.77732 155.36421 -0.00067 -0.00004 -0.20039 Kinetic 10177.51395 10402.02502 10175.84631 0.06672 -0.00029 -14.06341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95115 -14.93366 -13.76795 -0.00000 0.00000 0.45679 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7760544930 eV energy without entropy= -689.7760544930 energy(sigma->0) = -689.77605449 d Force = 0.2566709E-02[ 0.185E-02, 0.329E-02] d Energy = 0.2754154E-02-0.187E-03 d Force =-0.2133787E+01[-0.213E+01,-0.214E+01] d Ewald =-0.5718212E+01 0.358E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9007487E-02 (-0.6977800E+00) number of electron 560.0000005 magnetization augmentation part 35.1158396 magnetization free energy = -0.677456899573E+03 energy without entropy= -0.677456899573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.1022239E-01 (-0.1627073E-01) number of electron 560.0000005 magnetization augmentation part 35.0821029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 0.9786 free energy = -0.677467121967E+03 energy without entropy= -0.677467121967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1147541E-02 (-0.4072520E-03) number of electron 560.0000005 magnetization augmentation part 35.0729610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 1.0764 1.6619 free energy = -0.677465974425E+03 energy without entropy= -0.677465974425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3103483E-03 (-0.1536255E-03) number of electron 560.0000005 magnetization augmentation part 35.0776473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.1332 1.0042 1.0042 free energy = -0.677465664077E+03 energy without entropy= -0.677465664077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1349248E-04 (-0.2727993E-04) number of electron 560.0000005 magnetization augmentation part 35.0776473 magnetization free energy = -0.677465677569E+03 energy without entropy= -0.677465677569E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5400 2 -35.5400 3 -35.1882 4 -35.1882 5 -35.0860 6 -35.0860 7 -35.0860 8 -35.0860 9 -39.1274 10 -39.2379 11 -39.0587 12 -39.0587 13 -39.0715 14 -39.0715 15 -39.0715 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--------------------------------------------------- free energy TOTEN = -689.7777491163 eV energy without entropy= -689.7777491163 energy(sigma->0) = -689.77774912 d Force = 0.1940071E-02[ 0.186E-03, 0.369E-02] d Energy = 0.1694623E-02 0.245E-03 d Force =-0.4258153E+01[-0.425E+01,-0.427E+01] d Ewald =-0.1141639E+02 0.716E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3456687E-02 (-0.1126151E+00) number of electron 560.0000006 magnetization augmentation part 35.0898425 magnetization free energy = -0.677469120764E+03 energy without entropy= -0.677469120764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2340234E-02 (-0.2851957E-02) number of electron 560.0000006 magnetization augmentation part 35.0855285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 0.9758 free energy = -0.677471460998E+03 energy without entropy= -0.677471460998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1939905E-03 (-0.6238428E-04) number of electron 560.0000006 magnetization augmentation part 35.0857360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 1.0585 1.9319 free energy = -0.677471267008E+03 energy without entropy= -0.677471267008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5381919E-04 (-0.3483216E-04) number of electron 560.0000006 magnetization augmentation part 35.0857360 magnetization free energy = -0.677471213189E+03 energy without entropy= -0.677471213189E+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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-0.000000 -0.005732 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7812070661 eV energy without entropy= -689.7812070661 energy(sigma->0) = -689.78120707 d Force = 0.3332454E-02[ 0.105E-02, 0.561E-02] d Energy = 0.3457950E-02-0.125E-03 d Force =-0.5481483E+01[-0.549E+01,-0.547E+01] d Ewald =-0.6302304E+01 0.821E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003458 1 .order -0.003243 -0.005459 -0.001027 (g-gl).g = 0.144E-01 g.g = 0.239E-01 gl.gl = 0.167E-01 g(Force) = 0.224E-01 g(Stress)= 0.154E-02 ortho =-0.215E-02 gamma = 0.86489 trial = 0.24752 opt step = 0.30487 (harmonic = 0.30487) maximal distance =0.00689542 next E = -689.781111 (d E = -0.00336) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.5198578E-03 (-0.6098654E-02) number of electron 560.0000006 magnetization augmentation part 35.0891734 magnetization free energy = -0.677471786866E+03 energy without entropy= -0.677471786866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1258825E-03 (-0.1563638E-03) number of electron 560.0000006 magnetization augmentation part 35.0879408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0123 1.0123 free energy = -0.677471912748E+03 energy without entropy= -0.677471912748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9642317E-05 (-0.3227334E-05) number of electron 560.0000006 magnetization augmentation part 35.0879408 magnetization free energy = -0.677471903106E+03 energy without entropy= -0.677471903106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 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----------------------------------------------------------------------------------- 13.45839 0.00000 3.87542 -0.006211 -0.000000 0.003821 5.54265 0.00000 5.48638 0.006211 0.000000 -0.003821 2.92321 -0.00000 8.85905 0.007412 0.000000 0.005152 16.07784 0.00000 0.50274 -0.007412 -0.000000 -0.005152 23.04068 4.92701 7.79082 0.003167 -0.002247 0.005523 15.89530 4.92701 1.33605 -0.003167 -0.002247 -0.005523 5.92783 3.08196 1.45351 -0.003167 0.002247 -0.005523 13.07321 3.08196 7.90828 0.003167 0.002247 0.005523 9.50052 0.00000 4.68090 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51679 4.00449 4.73963 -0.000000 -0.000000 -0.000000 14.48426 4.00449 4.62216 -0.000000 -0.000000 -0.000000 19.73772 4.00818 2.13721 0.002262 0.001659 0.031872 19.19827 4.00818 6.98966 -0.002262 0.001659 -0.031872 9.23080 4.00080 7.10712 -0.002262 -0.001659 -0.031872 9.77025 4.00080 2.25467 0.002262 -0.001659 0.031872 21.37013 5.26250 4.70722 -0.027568 0.018633 0.039356 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-0.008787 -0.000000 -0.008588 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7814154404 eV energy without entropy= -689.7814154404 energy(sigma->0) = -689.78141544 d Force = 0.1740736E-03[ 0.104E-03, 0.244E-03] d Energy = 0.2083743E-03-0.343E-04 d Force =-0.1272935E+01[-0.127E+01,-0.127E+01] d Ewald =-0.1463082E+01 0.190E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2752534E-03 (-0.2392794E-01) number of electron 560.0000006 magnetization augmentation part 35.0931030 magnetization free energy = -0.677472188001E+03 energy without entropy= -0.677472188001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4778475E-03 (-0.5914766E-03) number of electron 560.0000006 magnetization augmentation part 35.0909919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 0.9798 free energy = -0.677472665849E+03 energy without entropy= -0.677472665849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4251061E-04 (-0.1220382E-04) number of electron 560.0000006 magnetization augmentation part 35.0909919 magnetization free energy = -0.677472623338E+03 energy without entropy= -0.677472623338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5390 2 -35.5390 3 -35.1823 4 -35.1823 5 -35.0903 6 -35.0903 7 -35.0903 8 -35.0903 9 -39.1316 10 -39.2372 11 -39.0777 12 -39.0777 13 -39.0779 14 -39.0779 15 -39.0779 16 -39.0779 17 -95.1348 18 -95.1348 19 -95.1348 20 -95.1348 21 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-689.7811726232 energy(sigma->0) = -689.78117262 d Force =-0.2536487E-03[-0.715E-03, 0.208E-03] d Energy =-0.2428172E-03-0.108E-04 d Force =-0.2549297E+01[-0.255E+01,-0.255E+01] d Ewald =-0.2929296E+01 0.380E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.7833654E-03 (-0.1422249E-01) number of electron 560.0000006 magnetization augmentation part 35.0881471 magnetization free energy = -0.677471882484E+03 energy without entropy= -0.677471882484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3068567E-03 (-0.3808248E-03) number of electron 560.0000006 magnetization augmentation part 35.0896844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 0.9184 free energy = -0.677472189340E+03 energy without entropy= -0.677472189340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3019093E-04 (-0.7286591E-05) number of electron 560.0000006 magnetization augmentation part 35.0896844 magnetization free energy = -0.677472159149E+03 energy without entropy= -0.677472159149E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5378 2 -35.5378 3 -35.1803 4 -35.1803 5 -35.0893 6 -35.0893 7 -35.0893 8 -35.0893 9 -39.1312 10 -39.2359 11 -39.0770 12 -39.0770 13 -39.0771 14 -39.0771 15 -39.0771 16 -39.0771 17 -95.1343 18 -95.1343 19 -95.1343 20 -95.1343 21 -94.8867 22 -94.8867 23 -94.8867 24 -94.8867 25 -93.8852 26 -93.8852 27 -93.3963 28 -93.3963 29 -93.2517 30 -93.2517 31 -93.2517 32 -93.2517 33 -74.4536 34 -74.4536 35 -74.4536 36 -74.4536 37 -74.6301 38 -74.6301 39 -74.6301 40 -74.6301 41 -74.6185 42 -74.6185 43 -74.6185 44 -74.6185 45 -74.8088 46 -74.8088 47 -74.8088 48 -74.8088 49 -74.6360 50 -74.6360 51 -74.6360 52 -74.6360 53 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1.13506 0.001408 0.003202 -0.005679 20.47326 3.86028 8.57102 0.019051 0.000190 -0.015593 18.46298 3.86028 0.55652 -0.019051 0.000190 0.015593 8.49549 4.14885 0.67379 -0.019051 -0.000190 0.015593 10.50577 4.14885 8.68829 0.019051 -0.000190 -0.015593 20.97138 4.15773 3.80950 -0.034198 -0.009192 -0.017717 17.96486 4.15773 5.31803 0.034198 -0.009192 0.017717 7.99737 3.85139 5.43531 0.034198 0.009192 0.017717 11.00389 3.85139 3.92678 -0.034198 0.009192 -0.017717 20.78270 5.07584 6.05004 0.012495 -0.027697 -0.030901 18.15354 5.07584 3.07749 -0.012495 -0.027697 0.030901 8.18605 2.93328 3.19476 -0.012495 0.027697 0.030901 10.81521 2.93328 6.16732 0.012495 0.027697 -0.030901 20.92555 6.57774 4.12230 0.006765 -0.006759 -0.019648 18.01069 6.57774 5.00524 -0.006765 -0.006759 0.019648 8.04320 1.43138 5.12251 -0.006765 0.006759 0.019648 10.95807 1.43138 4.23957 0.006765 0.006759 -0.019648 20.41397 1.44681 8.86854 -0.042734 0.030498 0.036305 18.52227 1.44681 0.25899 0.042734 0.030498 -0.036305 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-0.009964 0.011275 15.35462 2.72477 3.25155 0.000213 -0.009964 -0.011275 25.32211 5.28435 3.13428 0.000213 0.009964 -0.011275 13.61413 5.28435 5.99326 -0.000213 0.009964 0.011275 20.46769 5.83063 1.47353 -0.022033 -0.013029 0.007666 18.46855 5.83063 7.65401 0.022033 -0.013029 -0.007666 8.50106 2.17849 7.77128 0.022033 0.013029 -0.007666 10.50020 2.17849 1.59080 -0.022033 0.013029 0.007666 19.83270 2.16873 6.24273 -0.004157 -0.024497 0.023458 19.10354 2.16873 2.88481 0.004157 -0.024497 -0.023458 9.13605 5.84039 3.00208 0.004157 0.024497 -0.023458 9.86521 5.84039 6.36000 -0.004157 0.024497 0.023458 3.61875 3.00116 3.18757 0.001923 0.009596 0.003894 15.38252 3.00116 6.17451 -0.001923 0.009596 -0.003894 25.35001 5.00796 6.05724 -0.001923 -0.009596 -0.003894 13.58624 5.00796 3.07030 0.001923 -0.009596 0.003894 12.26772 0.00000 7.95275 0.015356 0.000000 -0.002769 6.73354 0.00000 1.40934 -0.015356 -0.000000 0.002769 1.76469 -0.00000 2.06814 0.006727 -0.000000 0.011032 17.23658 0.00000 7.29394 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6.26878 2.34231 0.026154 0.014599 -0.004988 18.29477 6.26878 6.78522 -0.026154 0.014599 0.004988 8.32728 1.74035 6.90250 -0.026154 -0.014599 0.004988 10.67398 1.74035 2.45959 0.026154 -0.014599 -0.004988 20.51288 2.05477 5.55494 0.026975 0.032410 -0.061970 18.42336 2.05477 3.57260 -0.026975 0.032410 0.061970 8.45587 5.95436 3.68987 -0.026975 -0.032410 0.061970 10.54539 5.95436 5.67221 0.026975 -0.032410 -0.061970 20.15715 1.67872 7.03712 0.004329 0.017651 0.021552 18.77909 1.67872 2.09042 -0.004329 0.017651 -0.021552 8.81160 6.33040 2.20769 -0.004329 -0.017651 -0.021552 10.18966 6.33040 7.15439 0.004329 -0.017651 0.021552 3.70422 2.02025 3.10056 0.009711 -0.033894 -0.001313 15.29704 2.02025 6.26153 -0.009711 -0.033894 0.001313 25.26453 5.98887 6.14425 -0.009711 0.033894 0.001313 13.67171 5.98887 2.98328 0.009711 0.033894 -0.001313 22.71394 3.21214 2.48051 -0.010197 0.013950 0.002104 16.22230 3.21214 6.64703 0.010197 0.013950 -0.002104 6.25481 4.79698 6.76430 0.010197 -0.013950 -0.002104 12.74645 4.79698 2.59778 -0.010197 -0.013950 0.002104 13.21499 0.00000 7.65914 0.021075 0.000000 -0.016030 5.78628 0.00000 1.70294 -0.021075 -0.000000 0.016030 12.24254 0.00000 8.93294 0.009070 -0.000000 0.009984 6.75872 0.00000 0.42914 -0.009070 0.000000 -0.009984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7814380143 eV energy without entropy= -689.7814380143 energy(sigma->0) = -689.78143801 d Force = 0.2836187E-03[ 0.256E-04, 0.542E-03] d Energy = 0.2653911E-03 0.182E-04 d Force = 0.1931117E+01[ 0.193E+01, 0.193E+01] d Ewald = 0.2219131E+01-0.288E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2866919E-03 (-0.1225399E-01) number of electron 560.0000007 magnetization augmentation part 35.0868889 magnetization free energy = -0.677471902648E+03 energy without entropy= -0.677471902648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2408961E-03 (-0.3206006E-03) number of electron 560.0000007 magnetization augmentation part 35.0899367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 1.1043 free energy = -0.677472143545E+03 energy without entropy= -0.677472143545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3334337E-04 (-0.9593112E-05) number of electron 560.0000007 magnetization augmentation part 35.0899367 magnetization free energy = -0.677472110201E+03 energy without entropy= -0.677472110201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5367 2 -35.5367 3 -35.1805 4 -35.1805 5 -35.0884 6 -35.0884 7 -35.0884 8 -35.0884 9 -39.1318 10 -39.2347 11 -39.0753 12 -39.0753 13 -39.0750 14 -39.0750 15 -39.0750 16 -39.0750 17 -95.1343 18 -95.1343 19 -95.1343 20 -95.1343 21 -94.8855 22 -94.8854 23 -94.8855 24 -94.8854 25 -93.8851 26 -93.8851 27 -93.3940 28 -93.3940 29 -93.2518 30 -93.2518 31 -93.2518 32 -93.2518 33 -74.4498 34 -74.4498 35 -74.4498 36 -74.4498 37 -74.6260 38 -74.6260 39 -74.6260 40 -74.6260 41 -74.6253 42 -74.6253 43 -74.6253 44 -74.6253 45 -74.8106 46 -74.8106 47 -74.8106 48 -74.8106 49 -74.6363 50 -74.6363 51 -74.6363 52 -74.6363 53 -74.5364 54 -74.5364 55 -74.5364 56 -74.5364 57 -74.7098 58 -74.7098 59 -74.7098 60 -74.7098 61 -74.2106 62 -74.2106 63 -74.2106 64 -74.2106 65 -75.2318 66 -75.2318 67 -74.8742 68 -74.8742 69 -75.1291 70 -75.1291 71 -75.1291 72 -75.1291 73 -74.8797 74 -74.8797 75 -74.8797 76 -74.8797 77 -75.3031 78 -75.3031 79 -75.3031 80 -75.3031 81 -75.1637 82 -75.1637 83 -75.1637 84 -75.1637 85 -75.0844 86 -75.0844 87 -38.7491 88 -38.7491 89 -39.1322 90 -39.1322 91 -38.0134 92 -38.0134 93 -38.9635 94 -38.9635 95 -38.2885 96 -38.2885 97 -38.2885 98 -38.2885 99 -38.6061 100 -38.6061 101 -38.6061 102 -38.6061 103 -38.2769 104 -38.2769 105 -38.2769 106 -38.2769 107 -38.5126 108 -38.5126 109 -38.5126 110 -38.5126 111 -39.0625 112 -39.0625 113 -39.0625 114 -39.0625 115 -38.7410 116 -38.7409 117 -38.7410 118 -38.7409 119 -38.6627 120 -38.6627 121 -38.6627 122 -38.6627 123 -38.5177 124 -38.5177 125 -38.5177 126 -38.5177 127 -38.6002 128 -38.6002 129 -38.7517 130 -38.7517 E-fermi : -0.2624 XC(G=0): -8.5233 alpha+bet : -7.6987 Fermi energy: -0.2624430899 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2529 2.00000 2 -28.2529 2.00000 3 -27.9135 2.00000 4 -27.9135 2.00000 5 -27.8164 2.00000 6 -27.8164 2.00000 7 -27.8105 2.00000 8 -27.8104 2.00000 9 -23.5567 2.00000 10 -23.5478 2.00000 11 -23.4928 2.00000 12 -23.4898 2.00000 13 -23.2898 2.00000 14 -23.2839 2.00000 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65 -13.0050 2.00000 66 -12.9989 2.00000 67 -12.9626 2.00000 68 -12.9595 2.00000 69 -12.8641 2.00000 70 -12.8610 2.00000 71 -11.7567 2.00000 72 -11.7566 2.00000 73 -11.7521 2.00000 74 -11.7504 2.00000 75 -11.7256 2.00000 76 -11.7255 2.00000 77 -11.4467 2.00000 78 -11.4434 2.00000 79 -11.4177 2.00000 80 -11.4135 2.00000 81 -11.4079 2.00000 82 -11.4069 2.00000 83 -11.3880 2.00000 84 -11.3824 2.00000 85 -11.3599 2.00000 86 -11.3559 2.00000 87 -11.3300 2.00000 88 -11.3264 2.00000 89 -11.3045 2.00000 90 -11.3011 2.00000 91 -11.3000 2.00000 92 -11.2999 2.00000 93 -11.2887 2.00000 94 -11.2872 2.00000 95 -9.6054 2.00000 96 -9.4381 2.00000 97 -9.4016 2.00000 98 -9.2763 2.00000 99 -9.2334 2.00000 100 -9.0343 2.00000 101 -9.0304 2.00000 102 -8.8746 2.00000 103 -8.1203 2.00000 104 -8.0043 2.00000 105 -7.8866 2.00000 106 -7.8750 2.00000 107 -7.8477 2.00000 108 -7.8437 2.00000 109 -7.7981 2.00000 110 -7.7875 2.00000 111 -7.7567 2.00000 112 -7.6768 2.00000 113 -7.6626 2.00000 114 -7.6518 2.00000 115 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0.016561 -0.026005 -0.004868 19.10159 2.16903 2.88507 -0.016561 -0.026005 0.004868 9.13483 5.84034 3.00203 -0.016561 0.026005 0.004868 9.86535 5.84034 6.36004 0.016561 0.026005 -0.004868 3.61851 3.00120 3.18746 0.009894 0.005354 0.008132 15.38166 3.00120 6.17460 -0.009894 0.005354 -0.008132 25.34842 5.00817 6.05765 -0.009894 -0.005354 -0.008132 13.58527 5.00817 3.07051 0.009894 -0.005354 0.008132 12.26721 0.00000 7.95220 0.017236 0.000000 -0.003985 6.73296 0.00000 1.40986 -0.017236 -0.000000 0.003985 1.76349 -0.00000 2.06921 0.009829 -0.000000 0.009960 17.23669 0.00000 7.29286 -0.009829 0.000000 -0.009960 0.38784 -0.00000 2.80576 -0.025244 -0.000000 0.016526 18.61233 0.00000 6.55630 0.025244 0.000000 -0.016526 10.92830 0.00000 7.05834 -0.002393 0.000000 -0.006645 8.07188 0.00000 2.30372 0.002393 -0.000000 0.006645 9.41260 0.00000 7.40812 0.011853 0.000000 0.004076 9.58758 0.00000 1.95394 -0.011853 -0.000000 -0.004076 4.25767 2.42289 6.84942 0.018706 0.006980 0.017987 14.74251 2.42289 2.51264 -0.018706 0.006980 -0.017987 24.70927 5.58648 2.39569 -0.018706 -0.006980 -0.017987 14.22443 5.58648 6.73247 0.018706 -0.006980 0.017987 3.11144 1.92536 5.87073 -0.012290 -0.010522 -0.005362 15.88874 1.92536 3.49133 0.012290 -0.010522 0.005362 25.85550 6.08401 3.37438 0.012290 0.010522 0.005362 13.07819 6.08401 5.75378 -0.012290 0.010522 -0.005362 21.35928 5.78764 1.05176 -0.011205 0.007321 0.019364 17.57442 5.78764 8.07639 0.011205 0.007321 -0.019364 7.60766 2.22173 8.19335 0.011205 -0.007321 -0.019364 11.39252 2.22173 1.16872 -0.011205 -0.007321 0.019364 20.63971 6.26912 2.34294 0.019898 0.006956 -0.016648 18.29398 6.26912 6.78522 -0.019898 0.006956 0.016648 8.32722 1.74025 6.90217 -0.019898 -0.006956 0.016648 10.67295 1.74025 2.45989 0.019898 -0.006956 -0.016648 20.51269 2.05641 5.55442 0.002043 0.033212 -0.033875 18.42100 2.05641 3.57374 -0.002043 0.033212 0.033875 8.45424 5.95296 3.69069 -0.002043 -0.033212 0.033875 10.54593 5.95296 5.67137 0.002043 -0.033212 -0.033875 20.15704 1.67913 7.03737 0.005671 0.016847 0.018702 18.77666 1.67913 2.09079 -0.005671 0.016847 -0.018702 8.80990 6.33024 2.20774 -0.005671 -0.016847 -0.018702 10.19028 6.33024 7.15432 0.005671 -0.016847 0.018702 3.70407 2.02016 3.10071 0.007581 -0.028781 -0.001940 15.29611 2.02016 6.26135 -0.007581 -0.028781 0.001940 25.26287 5.98921 6.14440 -0.007581 0.028781 0.001940 13.67083 5.98921 2.98376 0.007581 0.028781 -0.001940 22.71248 3.21243 2.48106 -0.015878 0.013258 -0.000730 16.22121 3.21243 6.64710 0.015878 0.013258 0.000730 6.25445 4.79694 6.76405 0.015878 -0.013258 0.000730 12.74572 4.79694 2.59801 -0.015878 -0.013258 -0.000730 13.21454 0.00000 7.65840 0.017059 0.000000 -0.013738 5.78563 0.00000 1.70366 -0.017059 -0.000000 0.013738 12.24195 0.00000 8.93244 0.009935 0.000000 0.008313 6.75823 0.00000 0.42963 -0.009935 -0.000000 -0.008313 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7828953901 eV energy without entropy= -689.7828953901 energy(sigma->0) = -689.78289539 d Force = 0.1399767E-02[ 0.105E-02, 0.175E-02] d Energy = 0.1457376E-02-0.576E-04 d Force =-0.1486308E+01[-0.149E+01,-0.149E+01] d Ewald =-0.8699325E+00-0.616E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001457 1 .order -0.001477 -0.001823 -0.001130 (g-gl).g = 0.594E-02 g.g = 0.702E-02 gl.gl = 0.239E-01 g(Force) = 0.668E-02 g(Stress)= 0.338E-03 ortho =-0.505E-03 gamma = 0.24819 trial = 0.26455 opt step = 0.69607 (harmonic = 0.69607) maximal distance =0.00491398 next E = -689.783837 (d E = -0.00240) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2101317E-02 (-0.3186973E-01) number of electron 560.0000008 magnetization augmentation part 35.0877810 magnetization free energy = -0.677470042228E+03 energy without entropy= -0.677470042228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5733804E-03 (-0.7899417E-03) number of electron 560.0000008 magnetization augmentation part 35.0923194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 1.1711 free energy = -0.677470615608E+03 energy without entropy= -0.677470615608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8071083E-04 (-0.2803128E-04) number of electron 560.0000008 magnetization augmentation part 35.0923194 magnetization free energy = -0.677470534898E+03 energy without entropy= -0.677470534898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5343 2 -35.5343 3 -35.1801 4 -35.1801 5 -35.0873 6 -35.0873 7 -35.0873 8 -35.0873 9 -39.1345 10 -39.2317 11 -39.0747 12 -39.0747 13 -39.0717 14 -39.0717 15 -39.0717 16 -39.0717 17 -95.1340 18 -95.1340 19 -95.1340 20 -95.1340 21 -94.8810 22 -94.8810 23 -94.8810 24 -94.8810 25 -93.8851 26 -93.8851 27 -93.3896 28 -93.3896 29 -93.2520 30 -93.2520 31 -93.2520 32 -93.2520 33 -74.4427 34 -74.4427 35 -74.4427 36 -74.4427 37 -74.6192 38 -74.6192 39 -74.6192 40 -74.6192 41 -74.6368 42 -74.6368 43 -74.6368 44 -74.6368 45 -74.8135 46 -74.8135 47 -74.8135 48 -74.8135 49 -74.6353 50 -74.6352 51 -74.6353 52 -74.6352 53 -74.5311 54 -74.5311 55 -74.5311 56 -74.5311 57 -74.7047 58 -74.7047 59 -74.7047 60 -74.7047 61 -74.2107 62 -74.2108 63 -74.2107 64 -74.2108 65 -75.2305 66 -75.2305 67 -74.8787 68 -74.8787 69 -75.1291 70 -75.1291 71 -75.1291 72 -75.1291 73 -74.8779 74 -74.8779 75 -74.8779 76 -74.8779 77 -75.3000 78 -75.3000 79 -75.3000 80 -75.3000 81 -75.1623 82 -75.1623 83 -75.1623 84 -75.1623 85 -75.0853 86 -75.0853 87 -38.7494 88 -38.7494 89 -39.1273 90 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-0.9168 2.00000 269 -0.8927 2.00000 270 -0.8816 2.00000 271 -0.8418 2.00000 272 -0.8376 2.00000 273 -0.8299 2.00000 274 -0.8205 2.00000 275 -0.7470 2.00000 276 -0.7385 2.00000 277 -0.7218 2.00000 278 -0.7108 2.00000 279 -0.5182 2.00000 280 -0.5093 2.00000 281 4.4399 0.00000 282 5.5759 0.00000 283 5.7485 0.00000 284 6.0890 0.00000 285 6.1833 0.00000 286 6.3436 0.00000 287 6.4117 0.00000 288 6.4632 0.00000 289 6.5928 0.00000 290 6.6934 0.00000 291 6.7981 0.00000 292 6.8959 0.00000 293 6.9558 0.00000 294 6.9897 0.00000 295 7.1257 0.00000 296 7.1265 0.00000 297 7.1310 0.00000 298 7.2315 0.00000 299 7.3323 0.00000 300 7.4399 0.00000 301 7.4643 0.00000 302 7.4891 0.00000 303 7.5466 0.00000 304 7.5639 0.00000 305 7.5697 0.00000 306 7.5787 0.00000 307 7.5995 0.00000 308 7.7099 0.00000 309 7.7149 0.00000 310 7.7686 0.00000 311 7.8007 0.00000 312 7.8134 0.00000 313 7.8474 0.00000 314 7.9264 0.00000 315 7.9320 0.00000 316 7.9464 0.00000 317 7.9743 0.00000 318 7.9745 0.00000 319 8.0020 0.00000 320 8.0312 0.00000 321 8.0574 0.00000 322 8.0709 0.00000 323 8.1246 0.00000 324 8.1820 0.00000 325 8.2455 0.00000 326 8.2471 0.00000 327 8.2522 0.00000 328 8.3036 0.00000 329 8.3561 0.00000 330 8.3926 0.00000 331 8.4339 0.00000 332 8.4681 0.00000 333 8.4919 0.00000 334 8.4977 0.00000 335 8.5115 0.00000 336 8.5359 0.00000 337 8.5831 0.00000 338 8.5929 0.00000 339 8.6730 0.00000 340 8.6970 0.00000 341 8.7078 0.00000 342 8.7329 0.00000 343 8.7482 0.00000 344 8.7721 0.00000 345 8.7878 0.00000 346 8.8389 0.00000 347 8.8647 0.00000 348 8.9021 0.00000 349 8.9167 0.00000 350 9.0034 0.00000 351 9.0069 0.00000 352 9.0428 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2506 2.00000 2 -28.2506 2.00000 3 -27.9131 2.00000 4 -27.9131 2.00000 5 -27.8153 2.00000 6 -27.8153 2.00000 7 -27.8094 2.00000 8 -27.8094 2.00000 9 -23.5602 2.00000 10 -23.5529 2.00000 11 -23.4977 2.00000 12 -23.4931 2.00000 13 -23.2934 2.00000 14 -23.2868 2.00000 15 -23.2329 2.00000 16 -23.2292 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7837768408 eV energy without entropy= -689.7837768408 energy(sigma->0) = -689.78377684 d Force = 0.7750402E-03[-0.166E-03, 0.172E-02] d Energy = 0.8814508E-03-0.106E-03 d Force =-0.2427399E+01[-0.243E+01,-0.243E+01] d Ewald =-0.1422164E+01-0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2181141E-03 (-0.8794598E-02) number of electron 560.0000009 magnetization augmentation part 35.0910578 magnetization free energy = -0.677470397494E+03 energy without entropy= -0.677470397494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1228585E-03 (-0.1911637E-03) number of electron 560.0000009 magnetization augmentation part 35.0931455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 1.0294 free energy = -0.677470520353E+03 energy without entropy= -0.677470520353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1699083E-04 (-0.4836267E-05) number of electron 560.0000009 magnetization augmentation part 35.0931455 magnetization free energy = -0.677470503362E+03 energy without entropy= -0.677470503362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5337 2 -35.5337 3 -35.1804 4 -35.1804 5 -35.0865 6 -35.0865 7 -35.0865 8 -35.0865 9 -39.1360 10 -39.2294 11 -39.0741 12 -39.0741 13 -39.0699 14 -39.0699 15 -39.0699 16 -39.0699 17 -95.1350 18 -95.1350 19 -95.1350 20 -95.1350 21 -94.8792 22 -94.8792 23 -94.8792 24 -94.8792 25 -93.8859 26 -93.8859 27 -93.3881 28 -93.3881 29 -93.2521 30 -93.2521 31 -93.2521 32 -93.2521 33 -74.4400 34 -74.4401 35 -74.4400 36 -74.4401 37 -74.6216 38 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3.21325 2.48227 -0.018586 0.008305 -0.002146 16.21846 3.21325 6.64725 0.018586 0.008305 0.002146 6.25362 4.79689 6.76346 0.018586 -0.008305 0.002146 12.74359 4.79689 2.59848 -0.018586 -0.008305 -0.002146 13.21328 0.00000 7.65654 0.010348 0.000000 -0.009337 5.78393 0.00000 1.70540 -0.010348 -0.000000 0.009337 12.24035 0.00000 8.93122 0.012869 0.000000 0.001249 6.75686 0.00000 0.43072 -0.012869 -0.000000 -0.001249 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7849826720 eV energy without entropy= -689.7849826720 energy(sigma->0) = -689.78498267 d Force = 0.1162441E-02[ 0.109E-02, 0.124E-02] d Energy = 0.1205831E-02-0.434E-04 d Force = 0.2274045E+00[ 0.228E+00, 0.227E+00] d Ewald = 0.6302760E+00-0.403E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001206 1 .order -0.001220 -0.001295 -0.001144 (g-gl).g = 0.105E-01 g.g = 0.104E-01 gl.gl = 0.702E-02 g(Force) = 0.102E-01 g(Stress)= 0.159E-03 ortho =-0.189E-03 gamma = 1.50200 trial = 0.12806 opt step = 0.51222 (harmonic = 1.09433) maximal distance =0.00592753 next E = -689.789312 (d E = -0.00554) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2340302E-02 (-0.7959338E-01) number of electron 560.0000011 magnetization augmentation part 35.0842521 magnetization free energy = -0.677468180051E+03 energy without entropy= -0.677468180051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1216938E-02 (-0.1778882E-02) number of electron 560.0000011 magnetization augmentation part 35.0915277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 0.9929 free energy = -0.677469396989E+03 energy without entropy= -0.677469396989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1570626E-03 (-0.4270941E-04) number of electron 560.0000011 magnetization augmentation part 35.0932850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 1.0750 1.7203 free energy = -0.677469239927E+03 energy without entropy= -0.677469239927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.4247949E-04 (-0.2084524E-04) number of electron 560.0000011 magnetization augmentation part 35.0932850 magnetization free energy = -0.677469197447E+03 energy without entropy= -0.677469197447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- 13.45107 0.00000 3.87498 -0.000422 -0.000000 0.002641 5.54257 0.00000 5.48669 0.000422 0.000000 -0.002641 2.92570 -0.00000 8.86103 0.003603 -0.000000 0.005045 16.06794 0.00000 0.50064 -0.003603 0.000000 -0.005045 23.03008 4.92877 7.79210 0.003882 -0.002375 0.006256 15.88884 4.92877 1.33847 -0.003882 -0.002375 -0.006256 5.92620 3.08245 1.45402 -0.003882 0.002375 -0.006256 13.06743 3.08245 7.90765 0.003882 0.002375 0.006256 9.49682 0.00000 4.68083 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.51550 4.00561 4.73861 0.000000 0.000000 -0.000000 14.47814 4.00561 4.62306 0.000000 0.000000 -0.000000 19.72851 4.00997 2.14044 -0.006957 -0.023270 0.011943 19.19041 4.00997 6.99013 0.006957 -0.023270 -0.011943 9.22777 4.00126 7.10568 0.006957 0.023270 -0.011943 9.76587 4.00126 2.25599 -0.006957 0.023270 0.011943 21.35920 5.26463 4.70914 0.020984 -0.005954 -0.017645 17.55972 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-0.016792 -0.000000 0.011240 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7873845069 eV energy without entropy= -689.7873845069 energy(sigma->0) = -689.78738451 d Force = 0.2207094E-02[ 0.115E-02, 0.326E-02] d Energy = 0.2401835E-02-0.195E-03 d Force = 0.6838855E+00[ 0.686E+00, 0.682E+00] d Ewald = 0.1893126E+01-0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1247547E-01 (-0.3202608E+00) number of electron 560.0000014 magnetization augmentation part 35.0739459 magnetization free energy = -0.677456764454E+03 energy without entropy= -0.677456764454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4999166E-02 (-0.7274210E-02) number of electron 560.0000014 magnetization augmentation part 35.0889321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 0.9866 free energy = -0.677461763619E+03 energy without entropy= -0.677461763619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6291006E-03 (-0.1707293E-03) number of electron 560.0000014 magnetization augmentation part 35.0921906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.0791 1.6885 free energy = -0.677461134519E+03 energy without entropy= -0.677461134519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1761016E-03 (-0.8750063E-04) number of electron 560.0000014 magnetization augmentation part 35.0896640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 2.0837 0.9890 0.9890 free energy = -0.677460958417E+03 energy without entropy= -0.677460958417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.5720620E-05 (-0.1176412E-04) number of electron 560.0000014 magnetization augmentation part 35.0896640 magnetization free energy = -0.677460964138E+03 energy without entropy= -0.677460964138E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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20.15233 1.68412 7.03969 0.025857 0.023108 -0.057837 18.75067 1.68412 2.09298 -0.025857 0.023108 0.057837 8.79242 6.32928 2.20721 -0.025857 -0.023108 0.057837 10.19408 6.32928 7.15392 0.025857 -0.023108 -0.057837 3.70213 2.01853 3.10173 -0.015044 0.070421 -0.001401 15.28436 2.01853 6.25940 0.015044 0.070421 0.001401 25.24261 5.99487 6.14517 0.015044 -0.070421 0.001401 13.66038 5.99487 2.98750 -0.015044 -0.070421 -0.001401 22.69329 3.21644 2.48514 0.052191 -0.028304 0.031937 16.20971 3.21644 6.64753 -0.052191 -0.028304 -0.031937 6.25146 4.79696 6.76176 -0.052191 0.028304 -0.031937 12.73504 4.79696 2.59937 0.052191 0.028304 0.031937 13.20847 0.00000 7.65060 0.000726 -0.000000 0.003660 5.77802 0.00000 1.71053 -0.000726 0.000000 -0.003660 12.23473 0.00000 8.92763 0.024725 0.000000 -0.036012 6.75176 0.00000 0.43350 -0.024725 -0.000000 0.036012 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7865477708 eV energy without entropy= -689.7865477708 energy(sigma->0) = -689.78654777 d Force =-0.1263705E-02[-0.483E-02, 0.230E-02] d Energy =-0.8367361E-03-0.427E-03 d Force = 0.1376228E+01[ 0.138E+01, 0.137E+01] d Ewald = 0.3797036E+01-0.242E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4470526E-02 (-0.1324791E+00) number of electron 560.0000012 magnetization augmentation part 35.1012064 magnetization free energy = -0.677465428943E+03 energy without entropy= -0.677465428943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2058467E-02 (-0.2981908E-02) number of electron 560.0000012 magnetization augmentation part 35.0914127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.677467487410E+03 energy without entropy= -0.677467487410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2700389E-03 (-0.7450614E-04) number of electron 560.0000012 magnetization augmentation part 35.0886064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 1.0894 1.6372 free energy = -0.677467217371E+03 energy without entropy= -0.677467217371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.8295418E-04 (-0.3471753E-04) number of electron 560.0000012 magnetization augmentation part 35.0886064 magnetization free energy = -0.677467134417E+03 energy without entropy= -0.677467134417E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5293 2 -35.5293 3 -35.1796 4 -35.1796 5 -35.0737 6 -35.0737 7 -35.0737 8 -35.0737 9 -39.1369 10 -39.2200 11 -39.0691 12 -39.0691 13 -39.0642 14 -39.0642 15 -39.0642 16 -39.0642 17 -95.1376 18 -95.1376 19 -95.1376 20 -95.1376 21 -94.8749 22 -94.8748 23 -94.8749 24 -94.8748 25 -93.8893 26 -93.8893 27 -93.3806 28 -93.3806 29 -93.2510 30 -93.2510 31 -93.2510 32 -93.2510 33 -74.4289 34 -74.4289 35 -74.4289 36 -74.4289 37 -74.6354 38 -74.6354 39 -74.6354 40 -74.6354 41 -74.6252 42 -74.6252 43 -74.6252 44 -74.6252 45 -74.8191 46 -74.8191 47 -74.8191 48 -74.8191 49 -74.6381 50 -74.6381 51 -74.6381 52 -74.6381 53 -74.5312 54 -74.5312 55 -74.5312 56 -74.5312 57 -74.7072 58 -74.7072 59 -74.7072 60 -74.7072 61 -74.1995 62 -74.1995 63 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0.127E-13 -.355E-14 0.305E-10 0.260E-10 -.340E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44870 0.00000 3.87482 0.001564 -0.000000 0.003128 5.54239 0.00000 5.48666 -0.001564 0.000000 -0.003128 2.92628 -0.00000 8.86147 0.001053 -0.000000 0.004315 16.06481 0.00000 0.50000 -0.001053 0.000000 -0.004315 23.02662 4.92933 7.79234 0.004904 -0.001824 0.005774 15.88663 4.92933 1.33898 -0.004904 -0.001824 -0.005774 5.92555 3.08267 1.45406 -0.004904 0.001824 -0.005774 13.06554 3.08267 7.90741 0.004904 0.001824 0.005774 9.49555 0.00000 4.68074 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51501 4.00600 4.73828 -0.000000 -0.000000 0.000000 14.47608 4.00600 4.62320 -0.000000 -0.000000 0.000000 19.72552 4.01045 2.14139 -0.012638 -0.029318 0.006428 19.18773 4.01045 6.98993 0.012638 -0.029318 -0.006428 9.22665 4.00155 7.10500 0.012638 0.029318 -0.006428 9.76444 4.00155 2.25647 -0.012638 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0.002348 12.23714 0.00000 8.92917 0.019892 0.000000 -0.019657 6.75395 0.00000 0.43231 -0.019892 -0.000000 0.019657 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7879623308 eV energy without entropy= -689.7879623308 energy(sigma->0) = -689.78796233 d Force = 0.1308298E-02[-0.492E-03, 0.311E-02] d Energy = 0.1414560E-02-0.106E-03 d Force =-0.8907752E+00[-0.888E+00,-0.894E+00] d Ewald =-0.2446684E+01 0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1415143E-02 (-0.7922943E-02) number of electron 560.0000013 magnetization augmentation part 35.0871389 magnetization free energy = -0.677465802228E+03 energy without entropy= -0.677465802228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1269873E-03 (-0.1817535E-03) number of electron 560.0000013 magnetization augmentation part 35.0896864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.677465929216E+03 energy without entropy= -0.677465929216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1846922E-04 (-0.3401209E-05) number of electron 560.0000013 magnetization augmentation part 35.0896864 magnetization free energy = -0.677465910747E+03 energy without entropy= -0.677465910747E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5279 2 -35.5279 3 -35.1783 4 -35.1783 5 -35.0729 6 -35.0729 7 -35.0729 8 -35.0729 9 -39.1352 10 -39.2186 11 -39.0680 12 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0.005612 15.88565 4.92958 1.33921 -0.004091 -0.002068 -0.005612 5.92526 3.08277 1.45408 -0.004091 0.002068 -0.005612 13.06470 3.08277 7.90731 0.004091 0.002068 0.005612 9.49498 0.00000 4.68070 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.51479 4.00617 4.73813 0.000000 -0.000000 0.000000 14.47517 4.00617 4.62326 0.000000 -0.000000 0.000000 19.72419 4.01066 2.14182 -0.014630 -0.031519 0.004257 19.18654 4.01066 6.98983 0.014630 -0.031519 -0.004257 9.22616 4.00168 7.10470 0.014630 0.031519 -0.004257 9.76381 4.00168 2.25669 -0.014630 0.031519 0.004257 21.35438 5.26545 4.70896 0.011913 0.007173 0.039054 17.55636 5.26545 4.42269 -0.011913 0.007173 -0.039054 7.59597 2.74689 4.53756 -0.011913 -0.007173 -0.039054 11.39399 2.74689 4.82383 0.011913 -0.007173 0.039054 17.05833 2.74946 9.27635 -0.032864 0.069304 0.018325 21.85241 2.74946 -0.14470 0.032864 0.069304 -0.018325 11.89202 5.26288 -0.02983 0.032864 -0.069304 -0.018325 7.09794 5.26288 9.39122 -0.032864 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6.32949 7.15400 0.021276 -0.020802 -0.036584 3.70262 2.01896 3.10151 -0.009538 0.043970 -0.001835 15.28734 2.01896 6.25988 0.009538 0.043970 0.001835 25.24773 5.99338 6.14501 0.009538 -0.043970 0.001835 13.66301 5.99338 2.98664 -0.009538 -0.043970 -0.001835 22.69819 3.21541 2.48421 0.029255 -0.016442 0.020712 16.21254 3.21541 6.64744 -0.029255 -0.016442 -0.020712 6.25216 4.79694 6.76231 -0.029255 0.016442 -0.020712 12.73781 4.79694 2.59908 0.029255 0.016442 0.020712 13.21003 0.00000 7.65252 0.004082 0.000000 -0.000675 5.77994 0.00000 1.70887 -0.004082 -0.000000 0.000675 12.23655 0.00000 8.92879 0.020928 0.000000 -0.023382 6.75341 0.00000 0.43260 -0.020928 -0.000000 0.023382 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7879046577 eV energy without entropy= -689.7879046577 energy(sigma->0) = -689.78790466 d Force =-0.2305033E-04[-0.167E-03, 0.121E-03] d Energy =-0.5767316E-04 0.346E-04 d Force = 0.2172372E+00[ 0.217E+00, 0.217E+00] d Ewald = 0.5985253E+00-0.381E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2578382E-02 (-0.2886947E-01) number of electron 560.0000012 magnetization augmentation part 35.0849347 magnetization free energy = -0.677463350834E+03 energy without entropy= -0.677463350834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3736221E-03 (-0.7063816E-03) number of electron 560.0000012 magnetization augmentation part 35.0919043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 0.9972 free energy = -0.677463724456E+03 energy without entropy= -0.677463724456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9594884E-04 (-0.2011392E-04) number of electron 560.0000012 magnetization augmentation part 35.0919043 magnetization free energy = -0.677463628507E+03 energy without entropy= -0.677463628507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5254 2 -35.5254 3 -35.1758 4 -35.1758 5 -35.0712 6 -35.0712 7 -35.0712 8 -35.0712 9 -39.1321 10 -39.2100 11 -39.0671 12 -39.0671 13 -39.0607 14 -39.0607 15 -39.0607 16 -39.0607 17 -95.1376 18 -95.1376 19 -95.1376 20 -95.1376 21 -94.8732 22 -94.8731 23 -94.8732 24 -94.8731 25 -93.8862 26 -93.8862 27 -93.3756 28 -93.3756 29 -93.2511 30 -93.2511 31 -93.2511 32 -93.2511 33 -74.4364 34 -74.4364 35 -74.4364 36 -74.4364 37 -74.6339 38 -74.6339 39 -74.6339 40 -74.6339 41 -74.6251 42 -74.6251 43 -74.6251 44 -74.6251 45 -74.8160 46 -74.8160 47 -74.8160 48 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129 -38.7490 130 -38.7490 E-fermi : -0.2597 XC(G=0): -8.5276 alpha+bet : -7.7060 Fermi energy: -0.2596763628 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2421 2.00000 2 -28.2421 2.00000 3 -27.9090 2.00000 4 -27.9089 2.00000 5 -27.7999 2.00000 6 -27.7998 2.00000 7 -27.7939 2.00000 8 -27.7939 2.00000 9 -23.5608 2.00000 10 -23.5519 2.00000 11 -23.4960 2.00000 12 -23.4930 2.00000 13 -23.2821 2.00000 14 -23.2762 2.00000 15 -23.2219 2.00000 16 -23.2173 2.00000 17 -20.0753 2.00000 18 -20.0531 2.00000 19 -19.9934 2.00000 20 -19.9783 2.00000 21 -19.9495 2.00000 22 -19.9282 2.00000 23 -19.9134 2.00000 24 -19.9090 2.00000 25 -19.8429 2.00000 26 -19.8300 2.00000 27 -19.8202 2.00000 28 -19.8177 2.00000 29 -19.7220 2.00000 30 -19.7182 2.00000 31 -19.7034 2.00000 32 -19.6973 2.00000 33 -19.6908 2.00000 34 -19.6690 2.00000 35 -19.6672 2.00000 36 -19.6611 2.00000 37 -19.4248 2.00000 38 -19.3824 2.00000 39 -19.3745 2.00000 40 -19.3651 2.00000 41 -19.3276 2.00000 42 -19.3274 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-0.003149 0.026363 8.55093 6.56429 0.37149 -0.019671 0.003149 0.026363 10.43556 6.56429 8.98924 0.019671 0.003149 -0.026363 21.31179 2.95490 1.23159 -0.002947 0.013573 0.021511 17.59162 2.95490 7.89980 0.002947 0.013573 -0.021511 7.63316 5.05826 8.01447 0.002947 -0.013573 -0.021511 11.35333 5.05826 1.34626 -0.002947 -0.013573 0.021511 22.83676 5.33898 4.81917 0.016761 -0.010477 -0.012336 16.06665 5.33898 4.31223 -0.016761 -0.010477 0.012336 6.10819 2.67417 4.42690 -0.016761 0.010477 0.012336 12.87830 2.67417 4.93384 0.016761 0.010477 -0.012336 3.40131 2.68989 0.10378 0.003431 -0.028602 0.003790 15.58518 2.68989 9.25695 -0.003431 -0.028602 -0.003790 25.54364 5.32327 9.14228 -0.003431 0.028602 -0.003790 13.35977 5.32327 -0.01089 0.003431 0.028602 0.003790 0.78125 -0.00000 1.92413 0.001275 -0.000000 0.024299 18.20523 0.00000 7.43661 -0.001275 0.000000 -0.024299 10.00676 0.00000 6.64397 0.002482 -0.000000 0.033485 8.97972 0.00000 2.71677 -0.002482 0.000000 -0.033485 3.64488 2.72742 6.11149 -0.002663 -0.002333 -0.002976 15.34161 2.72742 3.24925 0.002663 -0.002333 0.002976 25.30007 5.28573 3.13458 0.002663 0.002333 0.002976 13.60334 5.28573 5.99681 -0.002663 0.002333 -0.002976 20.44673 5.83174 1.47873 0.003580 0.008994 -0.001290 18.45669 5.83174 7.65266 -0.003580 0.008994 0.001290 8.49822 2.18142 7.76733 -0.003580 -0.008994 0.001290 10.48826 2.18142 1.59340 0.003580 -0.008994 -0.001290 19.82503 2.17047 6.24251 -0.022522 0.020011 0.000596 19.07838 2.17047 2.88888 0.022522 0.020011 -0.000596 9.11991 5.84268 3.00355 0.022522 -0.020011 -0.000596 9.86657 5.84268 6.35718 -0.022522 -0.020011 0.000596 3.61665 3.00153 3.18698 -0.007455 -0.010366 0.001957 15.36984 3.00153 6.17376 0.007455 -0.010366 -0.001957 25.32830 5.01162 6.05909 0.007455 0.010366 -0.001957 13.57511 5.01162 3.07231 -0.007455 0.010366 0.001957 12.26101 0.00000 7.94693 0.005393 0.000000 -0.003933 6.72548 0.00000 1.41381 -0.005393 -0.000000 0.003933 1.75321 -0.00000 2.07801 -0.022264 -0.000000 0.000324 17.23327 0.00000 7.28272 0.022264 0.000000 -0.000324 0.37176 -0.00000 2.80530 -0.018281 -0.000000 -0.000945 18.61472 0.00000 6.55544 0.018281 0.000000 0.000945 10.91823 0.00000 7.05528 0.024881 0.000000 -0.025658 8.06825 0.00000 2.30546 -0.024881 -0.000000 0.025658 9.40769 0.00000 7.40902 -0.013936 -0.000000 -0.013088 9.57880 0.00000 1.95172 0.013936 0.000000 0.013088 4.25791 2.42773 6.85042 -0.002072 0.000467 -0.001562 14.72858 2.42773 2.51032 0.002072 0.000467 0.001562 24.68704 5.58542 2.39565 0.002072 -0.000467 0.001562 14.21637 5.58542 6.73574 -0.002072 -0.000467 -0.001562 3.11088 1.92636 5.87094 0.014196 0.011522 0.014921 15.87561 1.92636 3.48979 -0.014196 0.011522 -0.014921 25.83407 6.08679 3.37512 -0.014196 -0.011522 -0.014921 13.06934 6.08679 5.75627 0.014196 -0.011522 0.014921 21.34179 5.79303 1.06063 0.012702 -0.010494 -0.022645 17.56162 5.79303 8.07076 -0.012702 -0.010494 0.022645 7.60316 2.22012 8.18543 -0.012702 0.010494 0.022645 11.38333 2.22012 1.17530 0.012702 0.010494 -0.022645 20.62097 6.27312 2.34541 -0.003181 0.014454 0.022377 18.28245 6.27312 6.78598 0.003181 0.014454 -0.022377 8.32398 1.74004 6.90065 0.003181 -0.014454 -0.022377 10.66250 1.74004 2.46008 -0.003181 -0.014454 0.022377 20.50398 2.07221 5.54995 0.007346 0.003821 0.008075 18.39943 2.07221 3.58144 -0.007346 0.003821 -0.008075 8.44097 5.94094 3.69611 -0.007346 -0.003821 -0.008075 10.54552 5.94094 5.66462 0.007346 -0.003821 0.008075 20.15176 1.68396 7.03848 0.029049 0.009803 -0.027182 18.75165 1.68396 2.09291 -0.029049 0.009803 0.027182 8.79319 6.32920 2.20758 -0.029049 -0.009803 0.027182 10.19330 6.32920 7.15315 0.029049 -0.009803 -0.027182 3.70190 2.01934 3.10151 -0.010188 0.016414 -0.005593 15.28458 2.01934 6.25923 0.010188 0.016414 0.005593 25.24304 5.99382 6.14456 0.010188 -0.016414 0.005593 13.66037 5.99382 2.98684 -0.010188 -0.016414 -0.005593 22.69414 3.21589 2.48459 0.012689 -0.017055 0.010992 16.20927 3.21589 6.64681 -0.012689 -0.017055 -0.010992 6.25081 4.79727 6.76148 -0.012689 0.017055 -0.010992 12.73568 4.79727 2.59926 0.012689 0.017055 0.010992 13.20817 0.00000 7.65097 0.003440 0.000000 0.001779 5.77832 0.00000 1.70977 -0.003440 -0.000000 -0.001779 12.23479 0.00000 8.92740 0.021632 0.000000 -0.007266 6.75169 0.00000 0.43334 -0.021632 -0.000000 0.007266 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7890589643 eV energy without entropy= -689.7890589643 energy(sigma->0) = -689.78905896 d Force = 0.1118563E-02[ 0.558E-03, 0.168E-02] d Energy = 0.1154307E-02-0.357E-04 d Force = 0.1812512E+01[ 0.181E+01, 0.181E+01] d Ewald = 0.2765750E+01-0.953E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001154 1 .order -0.001248 -0.001815 -0.000680 (g-gl).g = 0.844E-02 g.g = 0.720E-02 gl.gl = 0.104E-01 g(Force) = 0.703E-02 g(Stress)= 0.168E-03 ortho =-0.994E-03 gamma = 0.81173 trial = 0.28391 opt step = 0.45402 (harmonic = 0.45402) maximal distance =0.00455802 next E = -689.789356 (d E = -0.00145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2155914E-02 (-0.1014352E-01) number of electron 560.0000012 magnetization augmentation part 35.0885279 magnetization free energy = -0.677461568542E+03 energy without entropy= -0.677461568542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1070568E-03 (-0.2359330E-03) number of electron 560.0000012 magnetization augmentation part 35.0924316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 1.0397 free energy = -0.677461675599E+03 energy without entropy= -0.677461675599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3496819E-04 (-0.7355161E-05) number of electron 560.0000012 magnetization augmentation part 35.0924316 magnetization free energy = -0.677461640631E+03 energy without entropy= -0.677461640631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5250 2 -35.5250 3 -35.1747 4 -35.1747 5 -35.0720 6 -35.0720 7 -35.0720 8 -35.0720 9 -39.1306 10 -39.2008 11 -39.0676 12 -39.0676 13 -39.0592 14 -39.0592 15 -39.0592 16 -39.0592 17 -95.1391 18 -95.1391 19 -95.1391 20 -95.1391 21 -94.8740 22 -94.8740 23 -94.8740 24 -94.8740 25 -93.8837 26 -93.8837 27 -93.3728 28 -93.3728 29 -93.2523 30 -93.2523 31 -93.2523 32 -93.2523 33 -74.4410 34 -74.4411 35 -74.4410 36 -74.4411 37 -74.6332 38 -74.6332 39 -74.6332 40 -74.6332 41 -74.6269 42 -74.6269 43 -74.6269 44 -74.6269 45 -74.8156 46 -74.8156 47 -74.8156 48 -74.8156 49 -74.6218 50 -74.6218 51 -74.6218 52 -74.6218 53 -74.5223 54 -74.5223 55 -74.5223 56 -74.5223 57 -74.7138 58 -74.7138 59 -74.7138 60 -74.7138 61 -74.2042 62 -74.2042 63 -74.2042 64 -74.2042 65 -75.2145 66 -75.2145 67 -74.8908 68 -74.8908 69 -75.1120 70 -75.1120 71 -75.1120 72 -75.1120 73 -74.8767 74 -74.8767 75 -74.8767 76 -74.8767 77 -75.2858 78 -75.2858 79 -75.2858 80 -75.2858 81 -75.1544 82 -75.1544 83 -75.1544 84 -75.1544 85 -75.0789 86 -75.0789 87 -38.7405 88 -38.7405 89 -39.1142 90 -39.1142 91 -38.0312 92 -38.0312 93 -38.9765 94 -38.9765 95 -38.2633 96 -38.2632 97 -38.2633 98 -38.2632 99 -38.5790 100 -38.5789 101 -38.5790 102 -38.5789 103 -38.2837 104 -38.2836 105 -38.2837 106 -38.2836 107 -38.5195 108 -38.5195 109 -38.5195 110 -38.5195 111 -39.0528 112 -39.0527 113 -39.0528 114 -39.0527 115 -38.7260 116 -38.7259 117 -38.7260 118 -38.7259 119 -38.6488 120 -38.6488 121 -38.6488 122 -38.6488 123 -38.5030 124 -38.5030 125 -38.5030 126 -38.5030 127 -38.5900 128 -38.5900 129 -38.7516 130 -38.7516 E-fermi : -0.2596 XC(G=0): -8.5281 alpha+bet : -7.7069 Fermi energy: -0.2595932737 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2416 2.00000 2 -28.2416 2.00000 3 -27.9078 2.00000 4 -27.9077 2.00000 5 -27.8006 2.00000 6 -27.8006 2.00000 7 -27.7947 2.00000 8 -27.7946 2.00000 9 -23.5611 2.00000 10 -23.5523 2.00000 11 -23.4963 2.00000 12 -23.4933 2.00000 13 -23.2790 2.00000 14 -23.2732 2.00000 15 -23.2189 2.00000 16 -23.2143 2.00000 17 -20.0739 2.00000 18 -20.0518 2.00000 19 -19.9919 2.00000 20 -19.9769 2.00000 21 -19.9507 2.00000 22 -19.9293 2.00000 23 -19.9144 2.00000 24 -19.9098 2.00000 25 -19.8418 2.00000 26 -19.8297 2.00000 27 -19.8227 2.00000 28 -19.8192 2.00000 29 -19.7198 2.00000 30 -19.7156 2.00000 31 -19.7037 2.00000 32 -19.6981 2.00000 33 -19.6913 2.00000 34 -19.6681 2.00000 35 -19.6679 2.00000 36 -19.6603 2.00000 37 -19.4251 2.00000 38 -19.3838 2.00000 39 -19.3759 2.00000 40 -19.3668 2.00000 41 -19.3276 2.00000 42 -19.3272 2.00000 43 -19.3098 2.00000 44 -19.3052 2.00000 45 -19.2879 2.00000 46 -19.2875 2.00000 47 -19.2297 2.00000 48 -19.2216 2.00000 49 -19.2036 2.00000 50 -19.1590 2.00000 51 -19.1150 2.00000 52 -19.0963 2.00000 53 -19.0949 2.00000 54 -19.0773 2.00000 55 -19.0451 2.00000 56 -19.0417 2.00000 57 -19.0390 2.00000 58 -19.0204 2.00000 59 -18.9915 2.00000 60 -18.9687 2.00000 61 -18.9332 2.00000 62 -18.9070 2.00000 63 -13.5330 2.00000 64 -13.5316 2.00000 65 -13.0033 2.00000 66 -12.9975 2.00000 67 -12.9478 2.00000 68 -12.9449 2.00000 69 -12.8665 2.00000 70 -12.8635 2.00000 71 -11.7453 2.00000 72 -11.7452 2.00000 73 -11.7413 2.00000 74 -11.7396 2.00000 75 -11.7153 2.00000 76 -11.7152 2.00000 77 -11.4398 2.00000 78 -11.4366 2.00000 79 -11.4103 2.00000 80 -11.4069 2.00000 81 -11.4000 2.00000 82 -11.3998 2.00000 83 -11.3751 2.00000 84 -11.3686 2.00000 85 -11.3453 2.00000 86 -11.3408 2.00000 87 -11.3153 2.00000 88 -11.3118 2.00000 89 -11.2898 2.00000 90 -11.2867 2.00000 91 -11.2855 2.00000 92 -11.2854 2.00000 93 -11.2742 2.00000 94 -11.2729 2.00000 95 -9.6103 2.00000 96 -9.4422 2.00000 97 -9.4048 2.00000 98 -9.2696 2.00000 99 -9.2369 2.00000 100 -9.0283 2.00000 101 -9.0211 2.00000 102 -8.8667 2.00000 103 -8.1250 2.00000 104 -8.0055 2.00000 105 -7.9020 2.00000 106 -7.8692 2.00000 107 -7.8594 2.00000 108 -7.8382 2.00000 109 -7.7995 2.00000 110 -7.7851 2.00000 111 -7.7616 2.00000 112 -7.6769 2.00000 113 -7.6629 2.00000 114 -7.6366 2.00000 115 -7.6148 2.00000 116 -7.5870 2.00000 117 -7.5647 2.00000 118 -7.5416 2.00000 119 -7.4942 2.00000 120 -7.4895 2.00000 121 -7.4195 2.00000 122 -7.3410 2.00000 123 -7.3385 2.00000 124 -7.2132 2.00000 125 -7.1488 2.00000 126 -7.1309 2.00000 127 -7.1139 2.00000 128 -7.0438 2.00000 129 -6.9334 2.00000 130 -6.8931 2.00000 131 -6.7949 2.00000 132 -6.7893 2.00000 133 -6.7479 2.00000 134 -6.7385 2.00000 135 -6.6872 2.00000 136 -6.6467 2.00000 137 -6.5549 2.00000 138 -6.5314 2.00000 139 -6.5219 2.00000 140 -6.4096 2.00000 141 -6.3978 2.00000 142 -6.3857 2.00000 143 -6.2604 2.00000 144 -6.2533 2.00000 145 -6.1071 2.00000 146 -6.1026 2.00000 147 -5.9166 2.00000 148 -5.8767 2.00000 149 -5.5125 2.00000 150 -5.4707 2.00000 151 -5.3537 2.00000 152 -5.3382 2.00000 153 -5.1045 2.00000 154 -5.0693 2.00000 155 -5.0528 2.00000 156 -4.9943 2.00000 157 -4.9835 2.00000 158 -4.8215 2.00000 159 -4.7134 2.00000 160 -4.6913 2.00000 161 -4.6845 2.00000 162 -4.6030 2.00000 163 -4.5612 2.00000 164 -4.5203 2.00000 165 -4.5037 2.00000 166 -4.4663 2.00000 167 -4.3231 2.00000 168 -4.3081 2.00000 169 -3.9447 2.00000 170 -3.8600 2.00000 171 -3.8332 2.00000 172 -3.7924 2.00000 173 -3.7670 2.00000 174 -3.7466 2.00000 175 -3.6625 2.00000 176 -3.6300 2.00000 177 -3.6215 2.00000 178 -3.5948 2.00000 179 -3.5542 2.00000 180 -3.5058 2.00000 181 -3.4206 2.00000 182 -3.4197 2.00000 183 -3.4191 2.00000 184 -3.3879 2.00000 185 -3.3489 2.00000 186 -3.3328 2.00000 187 -3.3008 2.00000 188 -3.2773 2.00000 189 -3.2750 2.00000 190 -3.2533 2.00000 191 -3.1868 2.00000 192 -3.1475 2.00000 193 -3.1265 2.00000 194 -3.1013 2.00000 195 -3.0718 2.00000 196 -2.9951 2.00000 197 -2.9924 2.00000 198 -2.9721 2.00000 199 -2.9600 2.00000 200 -2.9067 2.00000 201 -2.8914 2.00000 202 -2.8134 2.00000 203 -2.7604 2.00000 204 -2.7540 2.00000 205 -2.7429 2.00000 206 -2.7170 2.00000 207 -2.6902 2.00000 208 -2.6750 2.00000 209 -2.5684 2.00000 210 -2.5517 2.00000 211 -2.4495 2.00000 212 -2.4213 2.00000 213 -2.4094 2.00000 214 -2.4042 2.00000 215 -2.3295 2.00000 216 -2.3074 2.00000 217 -2.2998 2.00000 218 -2.2619 2.00000 219 -2.2163 2.00000 220 -2.1714 2.00000 221 -2.1030 2.00000 222 -2.0928 2.00000 223 -2.0837 2.00000 224 -1.9594 2.00000 225 -1.9529 2.00000 226 -1.9382 2.00000 227 -1.9269 2.00000 228 -1.9112 2.00000 229 -1.7074 2.00000 230 -1.7038 2.00000 231 -1.6905 2.00000 232 -1.6768 2.00000 233 -1.6426 2.00000 234 -1.6376 2.00000 235 -1.5595 2.00000 236 -1.5351 2.00000 237 -1.4482 2.00000 238 -1.4351 2.00000 239 -1.4302 2.00000 240 -1.3666 2.00000 241 -1.3311 2.00000 242 -1.3302 2.00000 243 -1.3206 2.00000 244 -1.3179 2.00000 245 -1.2955 2.00000 246 -1.2491 2.00000 247 -1.2393 2.00000 248 -1.2231 2.00000 249 -1.2203 2.00000 250 -1.1834 2.00000 251 -1.1567 2.00000 252 -1.1376 2.00000 253 -1.1296 2.00000 254 -1.0988 2.00000 255 -1.0923 2.00000 256 -1.0822 2.00000 257 -1.0673 2.00000 258 -1.0562 2.00000 259 -1.0518 2.00000 260 -1.0403 2.00000 261 -1.0100 2.00000 262 -1.0076 2.00000 263 -0.9986 2.00000 264 -0.9940 2.00000 265 -0.9921 2.00000 266 -0.9789 2.00000 267 -0.9287 2.00000 268 -0.9152 2.00000 269 -0.8910 2.00000 270 -0.8752 2.00000 271 -0.8347 2.00000 272 -0.8342 2.00000 273 -0.8283 2.00000 274 -0.8082 2.00000 275 -0.7367 2.00000 276 -0.7311 2.00000 277 -0.7170 2.00000 278 -0.7070 2.00000 279 -0.5199 2.00000 280 -0.5102 2.00000 281 4.4481 0.00000 282 5.5824 0.00000 283 5.7569 0.00000 284 6.0948 0.00000 285 6.1947 0.00000 286 6.3482 0.00000 287 6.4158 0.00000 288 6.4659 0.00000 289 6.6037 0.00000 290 6.7093 0.00000 291 6.8040 0.00000 292 6.8979 0.00000 293 6.9654 0.00000 294 6.9954 0.00000 295 7.1294 0.00000 296 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-0.001841 0.017510 -0.004792 12.73440 4.79747 2.59936 0.001841 0.017510 0.004792 13.20706 0.00000 7.65004 0.003699 0.000000 0.002896 5.77734 0.00000 1.71030 -0.003699 -0.000000 -0.002896 12.23374 0.00000 8.92656 0.022161 0.000000 0.002138 6.75066 0.00000 0.43378 -0.022161 -0.000000 -0.002138 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7891293095 eV energy without entropy= -689.7891293095 energy(sigma->0) = -689.78912931 d Force = 0.1249004E-03[-0.846E-04, 0.334E-03] d Energy = 0.7034518E-04 0.546E-04 d Force = 0.1085633E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.1656602E+01-0.571E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.1034474E-02 (-0.8962099E-02) number of electron 560.0000012 magnetization augmentation part 35.0880725 magnetization free energy = -0.677460641125E+03 energy without entropy= -0.677460641125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1233713E-03 (-0.2320696E-03) number of electron 560.0000012 magnetization augmentation part 35.0916079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0347 1.0347 free energy = -0.677460764496E+03 energy without entropy= -0.677460764496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2717999E-04 (-0.6865552E-05) number of electron 560.0000012 magnetization augmentation part 35.0916079 magnetization free energy = -0.677460737316E+03 energy without entropy= -0.677460737316E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5240 2 -35.5240 3 -35.1731 4 -35.1731 5 -35.0718 6 -35.0718 7 -35.0718 8 -35.0718 9 -39.1304 10 -39.1980 11 -39.0667 12 -39.0667 13 -39.0572 14 -39.0572 15 -39.0572 16 -39.0572 17 -95.1395 18 -95.1395 19 -95.1395 20 -95.1395 21 -94.8744 22 -94.8744 23 -94.8744 24 -94.8744 25 -93.8819 26 -93.8819 27 -93.3709 28 -93.3709 29 -93.2524 30 -93.2524 31 -93.2524 32 -93.2524 33 -74.4377 34 -74.4377 35 -74.4377 36 -74.4377 37 -74.6315 38 -74.6315 39 -74.6315 40 -74.6315 41 -74.6298 42 -74.6298 43 -74.6298 44 -74.6298 45 -74.8177 46 -74.8177 47 -74.8177 48 -74.8177 49 -74.6225 50 -74.6225 51 -74.6225 52 -74.6225 53 -74.5261 54 -74.5261 55 -74.5261 56 -74.5261 57 -74.7113 58 -74.7113 59 -74.7113 60 -74.7113 61 -74.2022 62 -74.2022 63 -74.2022 64 -74.2022 65 -75.2129 66 -75.2129 67 -74.8903 68 -74.8903 69 -75.1115 70 -75.1116 71 -75.1115 72 -75.1116 73 -74.8724 74 -74.8724 75 -74.8724 76 -74.8724 77 -75.2864 78 -75.2864 79 -75.2864 80 -75.2864 81 -75.1547 82 -75.1547 83 -75.1547 84 -75.1547 85 -75.0788 86 -75.0788 87 -38.7406 88 -38.7406 89 -39.1130 90 -39.1130 91 -38.0314 92 -38.0314 93 -38.9825 94 -38.9825 95 -38.2642 96 -38.2641 97 -38.2642 98 -38.2641 99 -38.5818 100 -38.5818 101 -38.5818 102 -38.5818 103 -38.2758 104 -38.2758 105 -38.2758 106 -38.2758 107 -38.5126 108 -38.5125 109 -38.5126 110 -38.5125 111 -39.0483 112 -39.0483 113 -39.0483 114 -39.0483 115 -38.7234 116 -38.7234 117 -38.7234 118 -38.7234 119 -38.6506 120 -38.6506 121 -38.6506 122 -38.6506 123 -38.5061 124 -38.5061 125 -38.5061 126 -38.5061 127 -38.5898 128 -38.5898 129 -38.7506 130 -38.7506 E-fermi : -0.2591 XC(G=0): -8.5286 alpha+bet : -7.7078 Fermi energy: -0.2590772053 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2407 2.00000 2 -28.2407 2.00000 3 -27.9062 2.00000 4 -27.9062 2.00000 5 -27.8005 2.00000 6 -27.8004 2.00000 7 -27.7945 2.00000 8 -27.7944 2.00000 9 -23.5624 2.00000 10 -23.5536 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7.8124 0.00000 313 7.8490 0.00000 314 7.9328 0.00000 315 7.9360 0.00000 316 7.9413 0.00000 317 7.9774 0.00000 318 7.9806 0.00000 319 8.0151 0.00000 320 8.0368 0.00000 321 8.0588 0.00000 322 8.0761 0.00000 323 8.1281 0.00000 324 8.1931 0.00000 325 8.2422 0.00000 326 8.2486 0.00000 327 8.2517 0.00000 328 8.2969 0.00000 329 8.3554 0.00000 330 8.3973 0.00000 331 8.4379 0.00000 332 8.4754 0.00000 333 8.4913 0.00000 334 8.5058 0.00000 335 8.5069 0.00000 336 8.5476 0.00000 337 8.5844 0.00000 338 8.5889 0.00000 339 8.6762 0.00000 340 8.7009 0.00000 341 8.7101 0.00000 342 8.7321 0.00000 343 8.7575 0.00000 344 8.7744 0.00000 345 8.7843 0.00000 346 8.8440 0.00000 347 8.8672 0.00000 348 8.9080 0.00000 349 8.9233 0.00000 350 9.0095 0.00000 351 9.0141 0.00000 352 9.0393 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2407 2.00000 2 -28.2407 2.00000 3 -27.9062 2.00000 4 -27.9062 2.00000 5 -27.8004 2.00000 6 -27.8004 2.00000 7 -27.7945 2.00000 8 -27.7945 2.00000 9 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-0.020184 -0.000000 -0.000578 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7901202409 eV energy without entropy= -689.7901202409 energy(sigma->0) = -689.79012024 d Force = 0.1008216E-02[ 0.788E-03, 0.123E-02] d Energy = 0.9909314E-03 0.173E-04 d Force = 0.1026219E+01[ 0.103E+01, 0.103E+01] d Ewald = 0.1487349E+01-0.461E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000991 1 .order -0.001036 -0.001255 -0.000817 (g-gl).g = 0.331E-02 g.g = 0.412E-02 gl.gl = 0.720E-02 g(Force) = 0.409E-02 g(Stress)= 0.246E-04 ortho =-0.371E-03 gamma = 0.45909 trial = 0.31793 opt step = 0.91072 (harmonic = 0.91072) maximal distance =0.00518458 next E = -689.790927 (d E = -0.00180) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3228616E-02 (-0.3121693E-01) number of electron 560.0000012 magnetization augmentation part 35.0837900 magnetization free energy = -0.677457535881E+03 energy without entropy= -0.677457535881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4191069E-03 (-0.8078255E-03) number of electron 560.0000012 magnetization augmentation part 35.0907306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0340 1.0340 free energy = -0.677457954987E+03 energy without entropy= -0.677457954987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.9865616E-04 (-0.2652372E-04) number of electron 560.0000012 magnetization augmentation part 35.0907306 magnetization free energy = -0.677457856331E+03 energy without entropy= -0.677457856331E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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0.06669 -0.00041 -14.42963 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93835 -14.92134 -13.69531 -0.00000 0.00000 0.45976 ------------------------------------------------------------------------------------- Total -0.37673 0.28184 -0.03022 0.00000 -0.00000 -0.09622 in kB -0.39496 0.29548 -0.03169 0.00000 -0.00000 -0.10088 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1528.20 direct lattice vectors reciprocal lattice vectors 19.908425233 0.000000000 -0.229333881 0.050286183 -0.062381219 0.004878111 9.954212622 8.015232883 -0.114666945 -0.000000000 0.124762439 0.000000000 -0.930068153 -0.000000000 9.587641652 0.001202832 0.000000000 0.104417619 length of vectors 19.909746088 12.780589016 9.632647570 0.080273985 0.124762439 0.104424547 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.000000 0.002256 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7907659817 eV energy without entropy= -689.7907659817 energy(sigma->0) = -689.79076598 d Force = 0.6458930E-03[-0.177E-03, 0.147E-02] d Energy = 0.6457408E-03 0.152E-06 d Force = 0.1908395E+01[ 0.191E+01, 0.191E+01] d Ewald = 0.2768498E+01-0.860E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5525097E-03 (-0.6312162E-02) number of electron 560.0000012 magnetization augmentation part 35.0881206 magnetization free energy = -0.677457402478E+03 energy without entropy= -0.677457402478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7288589E-04 (-0.1428313E-03) number of electron 560.0000012 magnetization augmentation part 35.0903956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 1.0877 free energy = -0.677457475364E+03 energy without entropy= -0.677457475364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1851629E-04 (-0.4801492E-05) number of electron 560.0000012 magnetization augmentation part 35.0903956 magnetization free energy = -0.677457456847E+03 energy without entropy= -0.677457456847E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5213 2 -35.5213 3 -35.1700 4 -35.1700 5 -35.0690 6 -35.0690 7 -35.0690 8 -35.0690 9 -39.1285 10 -39.2027 11 -39.0614 12 -39.0614 13 -39.0515 14 -39.0515 15 -39.0515 16 -39.0515 17 -95.1385 18 -95.1385 19 -95.1385 20 -95.1385 21 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0.177E+02 0.710E+01 0.234E-10 -.246E+01 -.176E-02 -.957E-07 0.229E-03 0.134E+02 -.125E-06 -.802E+02 -.138E+02 -.331E-06 0.884E+02 0.432E+00 0.210E-10 -.814E+01 0.110E-02 0.873E-07 -.463E-04 -.134E+02 0.125E-06 0.802E+02 0.138E+02 0.331E-06 -.884E+02 -.432E+00 -.210E-10 0.814E+01 -.110E-02 -.873E-07 0.463E-04 ----------------------------------------------------------------------------------------------- -.704E-10 -.595E-10 0.292E-09 0.810E-12 -.355E-12 0.554E-12 -.204E-13 -.488E-14 -.249E-13 -.859E-11 -.388E-10 -.757E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43707 0.00000 3.87250 0.004533 0.000000 0.000939 5.53929 0.00000 5.48517 -0.004533 -0.000000 -0.000939 2.92616 -0.00000 8.86241 -0.002247 -0.000000 0.005185 16.05020 0.00000 0.49526 0.002247 0.000000 -0.005185 23.00851 4.93182 7.79007 0.004152 -0.000389 0.002957 15.87427 4.93182 1.33810 -0.004152 -0.000389 -0.002957 5.92106 3.08394 1.45285 -0.004152 0.000389 -0.002957 13.05530 3.08394 7.90482 0.004152 0.000389 0.002957 9.48818 0.00000 4.67883 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.51158 4.00788 4.73621 0.000000 0.000000 -0.000000 14.46479 4.00788 4.62146 0.000000 0.000000 -0.000000 19.70895 4.00948 2.14230 0.008003 0.005851 -0.001244 19.17384 4.00948 6.98587 -0.008003 0.005851 0.001244 9.22063 4.00629 7.10062 -0.008003 -0.005851 0.001244 9.75574 4.00629 2.25705 0.008003 -0.005851 -0.001244 21.33832 5.26855 4.70757 0.030398 -0.013537 -0.021477 17.54446 5.26855 4.42060 -0.030398 -0.013537 0.021477 7.59125 2.74721 4.53535 -0.030398 0.013537 0.021477 11.38511 2.74721 4.82232 0.030398 0.013537 -0.021477 17.04583 2.75160 9.27090 -0.015450 0.016098 0.035333 21.83695 2.75160 -0.14272 0.015450 0.016098 -0.035333 11.88374 5.26417 -0.02798 0.015450 -0.016098 -0.035333 7.09262 5.26417 9.38565 -0.015450 -0.016098 0.035333 3.93736 0.00000 2.53774 -0.007444 -0.000000 0.005875 15.03901 0.00000 6.81993 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15.27722 2.02018 6.25698 0.002822 -0.017288 0.004341 25.23043 5.99559 6.14223 0.002822 0.017288 0.004341 13.65235 5.99559 2.98594 -0.002822 0.017288 -0.004341 22.68273 3.21629 2.48432 -0.020186 -0.005464 -0.005230 16.20006 3.21629 6.64385 0.020186 -0.005464 0.005230 6.24685 4.79947 6.75860 0.020186 0.005464 0.005230 12.72952 4.79947 2.59907 -0.020186 0.005464 -0.005230 13.20272 0.00000 7.64625 0.011809 0.000000 -0.002930 5.77364 0.00000 1.71142 -0.011809 -0.000000 0.002930 12.23064 0.00000 8.92303 0.014427 0.000000 -0.004694 6.74572 0.00000 0.43464 -0.014427 -0.000000 0.004694 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7915428956 eV energy without entropy= -689.7915428956 energy(sigma->0) = -689.79154290 d Force = 0.7824461E-03[ 0.687E-03, 0.878E-03] d Energy = 0.7769139E-03 0.553E-05 d Force =-0.2125385E+00[-0.213E+00,-0.212E+00] d Ewald = 0.1133237E+00-0.326E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000777 1 .order -0.000823 -0.000938 -0.000708 (g-gl).g = 0.643E-02 g.g = 0.643E-02 gl.gl = 0.412E-02 g(Force) = 0.634E-02 g(Stress)= 0.894E-04 ortho =-0.990E-04 gamma = 1.56116 trial = 0.14951 opt step = 0.59806 (harmonic = 0.61070) maximal distance =0.00593913 next E = -689.792681 (d E = -0.00191) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3150963E-02 (-0.5776663E-01) number of electron 560.0000013 magnetization augmentation part 35.0835437 magnetization free energy = -0.677454324401E+03 energy without entropy= -0.677454324401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7953484E-03 (-0.1349933E-02) number of electron 560.0000013 magnetization augmentation part 35.0907732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0644 1.0644 free energy = -0.677455119750E+03 energy without entropy= -0.677455119750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1741269E-03 (-0.3921343E-04) number of electron 560.0000013 magnetization augmentation part 35.0930627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 1.0547 1.8956 free energy = -0.677454945623E+03 energy without entropy= -0.677454945623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.4612573E-04 (-0.1797303E-04) number of electron 560.0000013 magnetization augmentation part 35.0930627 magnetization free energy = -0.677454899497E+03 energy without entropy= -0.677454899497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5208 2 -35.5208 3 -35.1684 4 -35.1684 5 -35.0680 6 -35.0680 7 -35.0680 8 -35.0680 9 -39.1190 10 -39.2052 11 -39.0584 12 -39.0584 13 -39.0471 14 -39.0471 15 -39.0471 16 -39.0471 17 -95.1357 18 -95.1357 19 -95.1357 20 -95.1357 21 -94.8762 22 -94.8762 23 -94.8762 24 -94.8762 25 -93.8839 26 -93.8839 27 -93.3727 28 -93.3727 29 -93.2471 30 -93.2471 31 -93.2471 32 -93.2471 33 -74.4352 34 -74.4352 35 -74.4352 36 -74.4352 37 -74.6287 38 -74.6287 39 -74.6287 40 -74.6287 41 -74.6184 42 -74.6184 43 -74.6184 44 -74.6184 45 -74.8144 46 -74.8144 47 -74.8144 48 -74.8144 49 -74.6265 50 -74.6265 51 -74.6265 52 -74.6265 53 -74.5320 54 -74.5320 55 -74.5320 56 -74.5320 57 -74.7121 58 -74.7121 59 -74.7121 60 -74.7121 61 -74.1999 62 -74.1999 63 -74.1999 64 -74.1999 65 -75.2159 66 -75.2159 67 -74.8756 68 -74.8756 69 -75.1109 70 -75.1109 71 -75.1109 72 -75.1109 73 -74.8473 74 -74.8473 75 -74.8473 76 -74.8473 77 -75.2974 78 -75.2974 79 -75.2974 80 -75.2974 81 -75.1528 82 -75.1528 83 -75.1528 84 -75.1528 85 -75.0731 86 -75.0731 87 -38.7326 88 -38.7326 89 -39.1078 90 -39.1078 91 -38.0180 92 -38.0180 93 -38.9560 94 -38.9560 95 -38.2726 96 -38.2725 97 -38.2726 98 -38.2725 99 -38.5833 100 -38.5832 101 -38.5833 102 -38.5832 103 -38.2451 104 -38.2450 105 -38.2451 106 -38.2450 107 -38.4872 108 -38.4872 109 -38.4872 110 -38.4872 111 -39.0628 112 -39.0627 113 -39.0628 114 -39.0627 115 -38.7287 116 -38.7287 117 -38.7287 118 -38.7287 119 -38.6440 120 -38.6440 121 -38.6440 122 -38.6440 123 -38.5037 124 -38.5037 125 -38.5037 126 -38.5037 127 -38.5863 128 -38.5863 129 -38.7430 130 -38.7430 E-fermi : -0.2545 XC(G=0): -8.5311 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0.001700 -0.001652 12.72545 4.80100 2.59858 -0.008330 0.001700 0.001652 13.19951 0.00000 7.64371 0.012247 0.000000 -0.005949 5.77087 0.00000 1.71205 -0.012247 -0.000000 0.005949 12.22829 0.00000 8.92064 0.008235 0.000000 -0.011109 6.74208 0.00000 0.43511 -0.008235 -0.000000 0.011109 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7925092803 eV energy without entropy= -689.7925092803 energy(sigma->0) = -689.79250928 d Force = 0.1025320E-02[-0.108E-04, 0.206E-02] d Energy = 0.9663847E-03 0.589E-04 d Force =-0.6409504E+00[-0.643E+00,-0.639E+00] d Ewald = 0.3366923E+00-0.978E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.6533843E-03 (-0.6083454E-02) number of electron 560.0000012 magnetization augmentation part 35.0931433 magnetization free energy = -0.677455599007E+03 energy without entropy= -0.677455599007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1216265E-03 (-0.1557287E-03) number of electron 560.0000012 magnetization augmentation part 35.0923206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 1.0491 free energy = -0.677455720633E+03 energy without entropy= -0.677455720633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1527189E-04 (-0.4068722E-05) number of electron 560.0000012 magnetization augmentation part 35.0923206 magnetization free energy = -0.677455705362E+03 energy without entropy= -0.677455705362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.000811 2.92554 -0.00000 8.86296 -0.001456 -0.000000 0.005148 16.04405 0.00000 0.49291 0.001456 0.000000 -0.005148 23.00057 4.93321 7.78893 0.002745 -0.000236 0.001875 15.86844 4.93321 1.33722 -0.002745 -0.000236 -0.001875 5.91873 3.08473 1.45208 -0.002745 0.000236 -0.001875 13.05085 3.08473 7.90379 0.002745 0.000236 0.001875 9.48479 0.00000 4.67793 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.50993 4.00897 4.73536 0.000000 -0.000000 0.000000 14.45965 4.00897 4.62051 0.000000 -0.000000 0.000000 19.70172 4.00904 2.14221 0.016436 0.031649 -0.007260 19.16729 4.00904 6.98395 -0.016436 0.031649 0.007260 9.21757 4.00890 7.09880 -0.016436 -0.031649 0.007260 9.75201 4.00890 2.25706 0.016436 -0.031649 -0.007260 21.33096 5.27009 4.70630 -0.014963 -0.005391 0.011594 17.53806 5.27009 4.41985 0.014963 -0.005391 -0.011594 7.58834 2.74785 4.53471 0.014963 0.005391 -0.011594 11.38124 2.74785 4.82116 -0.014963 0.005391 0.011594 17.03965 2.75268 9.26894 -0.004090 -0.017289 0.001207 21.82937 2.75268 -0.14279 0.004090 -0.017289 -0.001207 11.87965 5.26526 -0.02793 0.004090 0.017289 -0.001207 7.08993 5.26526 9.38380 -0.004090 0.017289 0.001207 3.93497 0.00000 2.53890 -0.014164 -0.000000 0.006504 15.03461 0.00000 6.81696 0.014164 0.000000 -0.006504 2.23953 -0.00000 5.75692 0.008736 0.000000 0.005906 16.73005 0.00000 3.59895 -0.008736 -0.000000 -0.005906 23.42946 6.22173 1.01889 -0.000235 0.002993 -0.006526 15.43956 6.22173 8.10726 0.000235 0.002993 0.006526 5.48984 1.79621 8.22212 0.000235 -0.002993 0.006526 13.47974 1.79621 1.13375 -0.000235 -0.002993 -0.006526 20.44008 3.86216 8.56727 -0.006635 0.001683 0.025848 18.42894 3.86216 0.55888 0.006635 0.001683 -0.025848 8.47922 4.15578 0.67374 0.006635 -0.001683 -0.025848 10.49036 4.15578 8.68213 -0.006635 -0.001683 0.025848 20.92755 4.16473 3.81078 0.008384 -0.015458 -0.011809 17.94146 4.16473 5.31537 -0.008384 -0.015458 0.011809 7.99174 3.85321 5.43023 -0.008384 0.015458 0.011809 10.97784 3.85321 3.92564 0.008384 0.015458 -0.011809 20.74556 5.07961 6.04790 0.013318 0.011874 0.012513 18.12345 5.07961 3.07825 -0.013318 0.011874 -0.012513 8.17374 2.93833 3.19311 -0.013318 -0.011874 -0.012513 10.79584 2.93833 6.16276 0.013318 -0.011874 0.012513 20.88711 6.58487 4.12029 0.008532 -0.001733 0.011257 17.98191 6.58487 5.00587 -0.008532 -0.001733 -0.011257 8.03219 1.43307 5.12072 -0.008532 0.001733 -0.011257 10.93739 1.43307 4.23515 0.008532 0.001733 0.011257 20.37745 1.45111 8.86965 -0.003640 -0.010068 -0.006926 18.49157 1.45111 0.25651 0.003640 -0.010068 0.006926 8.54185 6.56683 0.37136 0.003640 0.010068 0.006926 10.42773 6.56683 8.98451 -0.003640 0.010068 -0.006926 21.29368 2.95593 1.23433 0.009098 0.009926 -0.022159 17.57533 2.95593 7.89183 -0.009098 0.009926 0.022159 7.62562 5.06201 8.00669 -0.009098 -0.009926 0.022159 11.34396 5.06201 1.34918 0.009098 -0.009926 -0.022159 22.81766 5.34181 4.81398 -0.001814 0.004990 0.000506 16.05136 5.34181 4.31217 0.001814 0.004990 -0.000506 6.10164 2.67613 4.42703 0.001814 -0.004990 -0.000506 12.86794 2.67613 4.92884 -0.001814 -0.004990 0.000506 3.39949 2.69007 0.10415 0.004285 0.002984 0.012670 15.57009 2.69007 9.25172 -0.004285 0.002984 -0.012670 25.51980 5.32787 9.13686 -0.004285 -0.002984 -0.012670 13.34921 5.32787 -0.01071 0.004285 -0.002984 0.012670 0.77256 -0.00000 1.92713 -0.000615 -0.000000 0.014120 18.19702 0.00000 7.42874 0.000615 0.000000 -0.014120 9.99692 0.00000 6.64229 -0.001988 -0.000000 -0.001274 8.97266 0.00000 2.71358 0.001988 0.000000 0.001274 3.64197 2.73101 6.11088 -0.007520 0.002820 0.000273 15.32761 2.73101 3.24498 0.007520 0.002820 -0.000273 25.27733 5.28693 3.13013 0.007520 -0.002820 -0.000273 13.59168 5.28693 5.99603 -0.007520 -0.002820 0.000273 20.42903 5.83610 1.47883 -0.004604 -0.013218 -0.000735 18.43999 5.83610 7.64733 0.004604 -0.013218 0.000735 8.49027 2.18184 7.76218 0.004604 0.013218 0.000735 10.47931 2.18184 1.59368 -0.004604 0.013218 -0.000735 19.81026 2.17490 6.23724 0.008613 -0.003481 -0.002730 19.05875 2.17490 2.88892 -0.008613 -0.003481 0.002730 9.10904 5.84304 3.00377 -0.008613 0.003481 0.002730 9.86054 5.84304 6.35210 0.008613 0.003481 -0.002730 3.61388 3.00231 3.18729 -0.013352 -0.013887 -0.006880 15.35570 3.00231 6.16858 0.013352 -0.013887 0.006880 25.30542 5.01563 6.05372 0.013352 0.013887 0.006880 13.56359 5.01563 3.07243 -0.013352 0.013887 -0.006880 12.25249 0.00000 7.93987 0.014374 0.000000 -0.001042 6.71709 0.00000 1.41600 -0.014374 -0.000000 0.001042 1.74391 -0.00000 2.08410 -0.024333 -0.000000 0.012483 17.22567 0.00000 7.27177 0.024333 0.000000 -0.012483 0.35729 -0.00000 2.80587 -0.001813 0.000000 -0.011885 18.61229 0.00000 6.55000 0.001813 -0.000000 0.011885 10.91140 0.00000 7.04739 -0.013510 -0.000000 0.010010 8.05818 0.00000 2.30848 0.013510 0.000000 -0.010010 9.39697 0.00000 7.40702 0.027054 0.000000 -0.010814 9.57261 0.00000 1.94885 -0.027054 -0.000000 0.010814 4.25511 2.43169 6.84941 0.009355 0.002874 0.008009 14.71447 2.43169 2.50646 -0.009355 0.002874 -0.008009 24.66418 5.58625 2.39160 -0.009355 -0.002874 -0.008009 14.20483 5.58625 6.73456 0.009355 -0.002874 0.008009 3.11010 1.92837 5.87229 0.003136 0.003351 0.004762 15.85948 1.92837 3.48358 -0.003136 0.003351 -0.004762 25.80920 6.08957 3.36872 -0.003136 -0.003351 -0.004762 13.05982 6.08957 5.75744 0.003136 -0.003351 0.004762 21.32398 5.79642 1.05935 -0.007448 0.000714 0.003341 17.54503 5.79642 8.06681 0.007448 0.000714 -0.003341 7.59532 2.22152 8.18166 0.007448 -0.000714 -0.003341 11.37426 2.22152 1.17421 -0.007448 -0.000714 0.003341 20.60080 6.27901 2.34572 0.004949 -0.008443 -0.006801 18.26821 6.27901 6.78044 -0.004949 -0.008443 0.006801 8.31849 1.73893 6.89529 -0.004949 0.008443 0.006801 10.65109 1.73893 2.46058 0.004949 0.008443 -0.006801 20.49050 2.08397 5.54519 0.004368 0.011441 -0.017388 18.37851 2.08397 3.58097 -0.004368 0.011441 0.017388 8.42880 5.93397 3.69582 -0.004368 -0.011441 0.017388 10.54078 5.93397 5.66004 0.004368 -0.011441 -0.017388 20.14514 1.68938 7.03027 0.008267 0.003069 -0.008584 18.72387 1.68938 2.09588 -0.008267 0.003069 0.008584 8.77416 6.32856 2.21074 -0.008267 -0.003069 0.008584 10.19542 6.32856 7.14513 0.008267 -0.003069 -0.008584 3.69715 2.02033 3.10002 0.003446 0.004037 0.003769 15.27243 2.02033 6.25585 -0.003446 0.004037 -0.003769 25.22215 5.99761 6.14099 -0.003446 -0.004037 -0.003769 13.64687 5.99761 2.98516 0.003446 -0.004037 0.003769 22.67444 3.21643 2.48394 -0.001765 -0.002676 0.005221 16.19457 3.21643 6.64221 0.001765 -0.002676 -0.005221 6.24485 4.80151 6.75707 0.001765 0.002676 -0.005221 12.72473 4.80151 2.59880 -0.001765 0.002676 0.005221 13.19938 0.00000 7.64341 0.008800 0.000000 -0.005773 5.77020 0.00000 1.71245 -0.008800 -0.000000 0.005773 12.22835 0.00000 8.92035 0.006813 0.000000 -0.004315 6.74123 0.00000 0.43552 -0.006813 -0.000000 0.004315 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7931515346 eV energy without entropy= -689.7931515346 energy(sigma->0) = -689.79315153 d Force = 0.6338600E-03[ 0.483E-03, 0.785E-03] d Energy = 0.6422543E-03-0.839E-05 d Force =-0.8961326E+00[-0.897E+00,-0.896E+00] d Ewald =-0.1104717E+01 0.209E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000642 1 .order -0.000630 -0.000783 -0.000478 (g-gl).g = 0.327E-02 g.g = 0.343E-02 gl.gl = 0.643E-02 g(Force) = 0.329E-02 g(Stress)= 0.136E-03 ortho =-0.310E-03 gamma = 0.50870 trial = 0.23922 opt step = 0.61441 (harmonic = 0.61441) maximal distance =0.00321208 next E = -689.793514 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.3 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.032 6.013 0.212 8.257 2 2.032 6.013 0.212 8.257 3 2.053 6.054 0.267 8.374 4 2.053 6.054 0.267 8.374 5 2.038 6.035 0.245 8.319 6 2.038 6.035 0.245 8.319 7 2.038 6.035 0.245 8.319 8 2.038 6.035 0.245 8.319 9 0.257 0.399 0.269 0.925 10 0.249 0.383 0.257 0.889 11 0.263 0.405 0.268 0.936 12 0.263 0.405 0.268 0.936 13 0.255 0.385 0.254 0.894 14 0.255 0.385 0.254 0.894 15 0.255 0.385 0.254 0.894 16 0.255 0.385 0.254 0.894 17 1.048 1.903 0.825 3.776 18 1.048 1.903 0.825 3.776 19 1.048 1.903 0.825 3.776 20 1.048 1.903 0.825 3.776 21 1.049 1.900 0.819 3.769 22 1.049 1.900 0.819 3.769 23 1.049 1.900 0.819 3.769 24 1.049 1.900 0.819 3.769 25 1.318 2.855 0.003 4.177 26 1.318 2.855 0.003 4.177 27 1.318 2.846 0.002 4.166 28 1.318 2.846 0.002 4.166 29 1.317 2.858 0.003 4.178 30 1.317 2.858 0.003 4.178 31 1.317 2.858 0.003 4.178 32 1.317 2.858 0.003 4.178 33 1.261 2.929 0.015 4.206 34 1.261 2.929 0.015 4.206 35 1.261 2.929 0.015 4.206 36 1.261 2.929 0.015 4.206 37 1.263 2.925 0.016 4.204 38 1.263 2.925 0.016 4.204 39 1.263 2.925 0.016 4.204 40 1.263 2.925 0.016 4.204 41 1.263 2.925 0.016 4.203 42 1.263 2.925 0.016 4.203 43 1.263 2.925 0.016 4.203 44 1.263 2.925 0.016 4.203 45 1.258 2.925 0.014 4.197 46 1.258 2.925 0.014 4.197 47 1.258 2.925 0.014 4.197 48 1.258 2.925 0.014 4.197 49 1.257 2.922 0.013 4.192 50 1.256 2.922 0.013 4.192 51 1.257 2.922 0.013 4.192 52 1.256 2.922 0.013 4.192 53 1.260 2.921 0.015 4.196 54 1.260 2.920 0.015 4.196 55 1.260 2.921 0.015 4.196 56 1.260 2.920 0.015 4.196 57 1.259 2.925 0.015 4.199 58 1.259 2.925 0.015 4.199 59 1.259 2.925 0.015 4.199 60 1.259 2.925 0.015 4.199 61 1.270 2.899 0.017 4.187 62 1.270 2.899 0.017 4.187 63 1.270 2.899 0.017 4.187 64 1.270 2.899 0.017 4.187 65 1.232 2.992 0.012 4.236 66 1.232 2.992 0.012 4.236 67 1.231 3.000 0.012 4.242 68 1.231 3.000 0.012 4.242 69 1.238 2.976 0.012 4.225 70 1.238 2.976 0.012 4.225 71 1.238 2.976 0.012 4.225 72 1.238 2.976 0.012 4.225 73 1.242 2.969 0.013 4.224 74 1.242 2.969 0.013 4.224 75 1.242 2.969 0.013 4.224 76 1.242 2.969 0.013 4.224 77 1.239 2.976 0.013 4.228 78 1.239 2.976 0.013 4.228 79 1.239 2.976 0.013 4.228 80 1.239 2.976 0.013 4.228 81 1.233 2.991 0.012 4.236 82 1.233 2.991 0.012 4.236 83 1.233 2.991 0.012 4.236 84 1.233 2.991 0.012 4.236 85 1.239 2.966 0.012 4.217 86 1.239 2.966 0.012 4.217 87 0.149 0.006 0.000 0.156 88 0.149 0.006 0.000 0.156 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.141 0.006 0.000 0.148 92 0.141 0.006 0.000 0.148 93 0.156 0.006 0.000 0.162 94 0.156 0.006 0.000 0.162 95 0.143 0.006 0.000 0.150 96 0.143 0.006 0.000 0.150 97 0.143 0.006 0.000 0.150 98 0.143 0.006 0.000 0.150 99 0.147 0.006 0.000 0.153 100 0.147 0.006 0.000 0.153 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.148 0.006 0.000 0.155 104 0.148 0.006 0.000 0.155 105 0.148 0.006 0.000 0.155 106 0.148 0.006 0.000 0.155 107 0.150 0.006 0.000 0.157 108 0.150 0.006 0.000 0.157 109 0.150 0.006 0.000 0.157 110 0.150 0.006 0.000 0.157 111 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.148 0.006 0.000 0.155 116 0.148 0.006 0.000 0.155 117 0.148 0.006 0.000 0.155 118 0.148 0.006 0.000 0.155 119 0.148 0.006 0.000 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.147 0.006 0.000 0.153 127 0.148 0.006 0.000 0.154 128 0.148 0.006 0.000 0.154 129 0.151 0.006 0.000 0.157 130 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 111.42 248.77 11.38 371.57 total amount of memory used by VASP MPI-rank0 589608. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 415227. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 76336. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 88941.359 User time (sec): 88907.593 System time (sec): 33.764 Elapsed time (sec): 89159.947 Maximum memory used (kb): 653152. Average memory used (kb): N/A Minor page faults: 2343942 Major page faults: 0 Voluntary context switches: 7791