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 2023.03.07 08:34:14 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_800_D2_0.04_e4 PREC = Normal ENCUT = 800 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= 0.0003 (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= 0.0005 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0041 (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_800_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 0.696 0.000 0.423- 48 2.91 45 2.91 57 2.92 60 2.92 29 3.29 32 3.29 28 3.33 26 3.34 20 3.56 17 3.56 9 4.06 4 4.27 2 0.304 0.000 0.577- 46 2.91 47 2.91 59 2.92 58 2.92 30 3.29 31 3.29 27 3.33 25 3.34 18 3.56 19 3.56 9 4.06 3 4.27 3 0.189 0.000 0.924- 61 2.85 64 2.85 52 2.86 49 2.86 27 3.19 30 3.20 31 3.20 25 3.30 23 3.46 22 3.46 10 3.93 2 4.27 6 4.33 7 4.33 4 0.811 0.000 0.076- 62 2.85 63 2.85 50 2.86 51 2.86 28 3.19 29 3.20 32 3.20 26 3.30 21 3.46 24 3.46 10 3.93 1 4.27 8 4.33 5 4.33 5 0.890 0.613 0.842- 61 2.85 41 2.87 63 2.89 33 2.89 83 2.90 69 2.97 57 3.00 29 3.14 85 3.19 22 3.45 17 3.53 11 3.70 7 3.96 14 4.05 4 4.33 6 0.498 0.613 0.158- 62 2.85 42 2.87 64 2.89 34 2.89 84 2.90 70 2.97 58 3.00 30 3.14 86 3.19 21 3.45 18 3.53 12 3.70 8 3.96 13 4.05 3 4.33 7 0.110 0.387 0.158- 63 2.85 43 2.87 61 2.89 35 2.89 81 2.90 71 2.97 59 3.00 31 3.14 86 3.19 24 3.45 19 3.53 11 3.70 5 3.96 16 4.05 3 4.33 8 0.502 0.387 0.842- 64 2.85 44 2.87 62 2.89 36 2.89 82 2.90 72 2.97 60 3.00 32 3.14 85 3.19 23 3.45 20 3.53 12 3.70 6 3.96 15 4.05 4 4.33 9 0.500 0.000 0.500- 67 2.04 68 2.04 45 2.09 47 2.09 46 2.09 48 2.09 1 4.06 2 4.06 10 0.000 0.000 0.000- 65 2.07 66 2.07 49 2.08 51 2.08 50 2.08 52 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 3.70 7 3.70 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 3.70 8 3.70 13 0.752 0.501 0.249- 34 2.04 37 2.07 73 2.08 78 2.09 53 2.12 42 2.13 6 4.05 14 0.748 0.501 0.751- 33 2.04 38 2.07 74 2.08 77 2.09 54 2.12 41 2.13 5 4.05 15 0.248 0.499 0.751- 36 2.04 39 2.07 75 2.08 80 2.09 55 2.12 44 2.13 8 4.05 16 0.252 0.499 0.249- 35 2.04 40 2.07 76 2.08 79 2.09 56 2.12 43 2.13 7 4.05 17 0.768 0.657 0.518- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.53 1 3.56 18 0.575 0.657 0.482- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.53 2 3.56 19 0.232 0.343 0.482- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.53 2 3.56 20 0.425 0.343 0.518- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.53 1 3.56 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 0.267- 3 3.30 2 3.34 26 0.789 0.000 0.733- 4 3.30 1 3.34 27 0.139 0.000 0.597- 3 3.19 2 3.33 28 0.861 0.000 0.403- 4 3.19 1 3.33 29 0.797 0.776 0.135- 5 3.14 4 3.20 1 3.29 30 0.428 0.776 0.865- 6 3.14 3 3.20 2 3.29 31 0.203 0.224 0.865- 7 3.14 3 3.20 2 3.29 32 0.572 0.224 0.135- 8 3.14 4 3.20 1 3.29 33 0.828 0.484 0.918- 22 1.49 14 2.04 5 2.89 34 0.688 0.484 0.082- 21 1.49 13 2.04 6 2.89 35 0.172 0.516 0.082- 24 1.49 16 2.04 7 2.89 36 0.312 0.516 0.918- 23 1.49 15 2.04 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 0.757 0.632 0.656- 17 1.48 14 2.13 5 2.87 42 0.611 0.632 0.344- 18 1.48 13 2.13 6 2.87 43 0.243 0.368 0.344- 19 1.48 16 2.13 7 2.87 44 0.389 0.368 0.656- 20 1.48 15 2.13 8 2.87 45 0.661 0.821 0.456- 17 1.51 9 2.09 1 2.91 46 0.518 0.821 0.544- 18 1.51 9 2.09 2 2.91 47 0.339 0.179 0.544- 19 1.51 9 2.09 2 2.91 48 0.482 0.179 0.456- 20 1.51 9 2.09 1 2.91 49 0.976 0.182 0.948- 22 1.52 10 2.08 3 2.86 50 0.842 0.182 0.052- 21 1.52 10 2.08 4 2.86 51 0.024 0.818 0.052- 24 1.52 10 2.08 4 2.86 52 0.158 0.818 0.948- 23 1.52 10 2.08 3 2.86 53 0.892 0.370 0.152- 22 1.49 13 2.12 54 0.738 0.370 0.848- 21 1.49 14 2.12 55 0.108 0.630 0.848- 24 1.49 15 2.12 56 0.262 0.630 0.152- 23 1.49 16 2.12 57 0.838 0.667 0.533- 17 1.49 11 2.10 1 2.92 5 3.00 58 0.495 0.667 0.467- 18 1.49 12 2.10 2 2.92 6 3.00 59 0.162 0.333 0.467- 19 1.49 11 2.10 2 2.92 7 3.00 60 0.505 0.333 0.533- 20 1.49 12 2.10 1 2.92 8 3.00 61 0.003 0.335 0.014- 22 1.47 3 2.85 5 2.85 7 2.89 62 0.662 0.335 0.986- 21 1.47 4 2.85 6 2.85 8 2.89 63 0.997 0.665 0.986- 24 1.47 4 2.85 7 2.85 5 2.89 64 0.338 0.665 0.014- 23 1.47 3 2.85 8 2.85 6 2.89 65 0.051 0.000 0.198- 89 0.97 87 0.98 10 2.07 66 0.949 0.000 0.802- 90 0.97 88 0.98 10 2.07 67 0.537 0.000 0.705- 93 0.97 91 1.00 9 2.04 68 0.463 0.000 0.295- 94 0.97 92 1.00 9 2.04 69 0.044 0.339 0.640- 99 0.99 95 1.01 11 2.06 5 2.97 70 0.617 0.339 0.360- 100 0.99 96 1.01 12 2.06 6 2.97 71 0.956 0.661 0.360- 101 0.99 97 1.01 11 2.06 7 2.97 72 0.383 0.661 0.640- 102 0.99 98 1.01 12 2.06 8 2.97 73 0.672 0.729 0.180- 103 0.99 107 0.99 13 2.08 74 0.600 0.729 0.820- 104 0.99 108 0.99 14 2.08 75 0.328 0.271 0.820- 105 0.99 109 0.99 15 2.08 76 0.400 0.271 0.180- 106 0.99 110 0.99 16 2.08 77 0.891 0.268 0.677- 111 0.97 115 0.99 14 2.09 78 0.841 0.268 0.323- 112 0.97 116 0.99 13 2.09 79 0.109 0.732 0.323- 113 0.97 117 0.99 16 2.09 80 0.159 0.732 0.677- 114 0.97 118 0.99 15 2.09 81 0.010 0.375 0.336- 123 0.99 119 0.99 11 2.06 7 2.90 82 0.615 0.375 0.664- 124 0.99 120 0.99 12 2.06 8 2.90 83 0.990 0.625 0.664- 125 0.99 121 0.99 11 2.06 5 2.90 84 0.385 0.625 0.336- 126 0.99 122 0.99 12 2.06 6 2.90 85 0.656 0.000 0.846- 129 0.98 127 0.99 5 3.19 8 3.19 86 0.344 0.000 0.154- 130 0.98 128 0.99 7 3.19 6 3.19 87 0.101 0.000 0.214- 65 0.98 88 0.899 0.000 0.786- 66 0.98 89 0.036 0.000 0.290- 65 0.97 90 0.964 0.000 0.710- 66 0.97 91 0.584 0.000 0.751- 67 1.00 92 0.416 0.000 0.249- 68 1.00 93 0.510 0.000 0.783- 67 0.97 94 0.490 0.000 0.217- 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 0.240 0.613- 69 0.99 100 0.695 0.240 0.387- 70 0.99 101 0.936 0.760 0.387- 71 0.99 102 0.305 0.760 0.613- 72 0.99 103 0.717 0.721 0.132- 73 0.99 104 0.563 0.721 0.868- 74 0.99 105 0.283 0.279 0.868- 75 0.99 106 0.437 0.279 0.132- 76 0.99 107 0.660 0.783 0.270- 73 0.99 108 0.556 0.783 0.730- 74 0.99 109 0.340 0.217 0.730- 75 0.99 110 0.444 0.217 0.270- 76 0.99 111 0.930 0.251 0.605- 77 0.97 112 0.820 0.251 0.395- 78 0.97 113 0.070 0.749 0.395- 79 0.97 114 0.180 0.749 0.605- 80 0.97 115 0.941 0.209 0.761- 77 0.99 116 0.850 0.209 0.239- 78 0.99 117 0.059 0.791 0.239- 79 0.99 118 0.150 0.791 0.761- 80 0.99 119 0.075 0.252 0.326- 81 0.99 120 0.673 0.252 0.674- 82 0.99 121 0.925 0.748 0.674- 83 0.99 122 0.327 0.748 0.326- 84 0.99 123 0.952 0.401 0.287- 81 0.99 124 0.647 0.401 0.713- 82 0.99 125 0.048 0.599 0.713- 83 0.99 126 0.353 0.599 0.287- 84 0.99 127 0.702 0.000 0.817- 85 0.99 128 0.298 0.000 0.183- 86 0.99 129 0.660 0.000 0.948- 85 0.98 130 0.340 0.000 0.052- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.9714709630 B/A-ratio = 0.7989415807 C/A-ratio = 0.4838751253 COS(beta) = -0.1148217847 Lattice vectors: A1 = ( 9.9846194000, -7.9780192900, -0.1492934800) A2 = ( 9.9846194000, 7.9780192900, -0.1492934800) A3 = ( -0.9659558000, 0.0000000000, 9.6152997200) 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 : 1529.5602 direct lattice vectors reciprocal lattice vectors 19.969238800 0.000000000 -0.298586960 0.050152356 -0.062672197 0.005038320 9.984619400 7.978019290 -0.149293480 0.000000000 0.125344395 0.000000000 -0.965955800 0.000000000 9.615299720 0.001557397 0.000000000 0.104157375 length of vectors 19.971470963 12.781381181 9.663698014 0.080426661 0.125344395 0.104169018 position of ions in fractional coordinates (direct lattice) 0.695802100 0.000000000 0.422761740 0.304197900 0.000000000 0.577238260 0.189030220 0.000000000 0.923626310 0.810969780 0.000000000 0.076373690 0.889653230 0.612804300 0.842095510 0.497542460 0.612804300 0.157904490 0.110346770 0.387195700 0.157904490 0.502457540 0.387195700 0.842095510 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751515160 0.500968440 0.248698400 0.747516400 0.500968440 0.751301600 0.248484840 0.499031560 0.751301600 0.252483600 0.499031560 0.248698400 0.768179970 0.656744310 0.517996210 0.575075720 0.656744310 0.482003790 0.231820030 0.343255690 0.482003790 0.424924280 0.343255690 0.517996210 0.730974710 0.344298460 0.989950290 0.924726830 0.344298460 0.010049710 0.269025290 0.655701540 0.010049710 0.075273170 0.655701540 0.989950290 0.210836490 0.000000000 0.266954480 0.789163510 0.000000000 0.733045520 0.139019660 0.000000000 0.597488380 0.860980340 0.000000000 0.402511620 0.796716420 0.775757780 0.134736220 0.427525800 0.775757780 0.865263780 0.203283580 0.224242220 0.865263780 0.572474200 0.224242220 0.134736220 0.827856830 0.484251910 0.918455240 0.687891270 0.484251910 0.081544760 0.172143170 0.515748090 0.081544760 0.312108730 0.515748090 0.918455240 0.813023270 0.518551750 0.423185760 0.668424980 0.518551750 0.576814240 0.186976730 0.481448250 0.576814240 0.331575020 0.481448250 0.423185760 0.757378240 0.631963380 0.656175770 0.610658380 0.631963380 0.343824230 0.242621760 0.368036620 0.343824230 0.389341620 0.368036620 0.656175770 0.660776280 0.821334980 0.455913600 0.517888730 0.821334980 0.544086400 0.339223720 0.178665020 0.544086400 0.482111270 0.178665020 0.455913600 0.976428220 0.181876150 0.948374580 0.841695620 0.181876150 0.051625420 0.023571780 0.818123850 0.051625420 0.158304380 0.818123850 0.948374580 0.891713010 0.369861490 0.152215310 0.738425500 0.369861490 0.847784690 0.108286990 0.630138510 0.847784690 0.261574500 0.630138510 0.152215310 0.838359290 0.666596610 0.532696570 0.495044100 0.666596610 0.467303430 0.161640710 0.333403390 0.467303430 0.504955900 0.333403390 0.532696570 0.003402750 0.334564840 0.014329220 0.662032410 0.334564840 0.985670780 0.996597250 0.665435160 0.985670780 0.337967590 0.665435160 0.014329220 0.051058680 0.000000000 0.198466940 0.948941320 0.000000000 0.801533060 0.536634010 0.000000000 0.705429900 0.463365990 0.000000000 0.294570100 0.043724580 0.339127990 0.640442470 0.617147430 0.339127990 0.359557530 0.956275420 0.660872010 0.359557530 0.382852570 0.660872010 0.640442470 0.671586000 0.728845980 0.180062820 0.599568020 0.728845980 0.819937180 0.328414000 0.271154020 0.819937180 0.400431980 0.271154020 0.180062820 0.890975910 0.267765500 0.676888010 0.841258590 0.267765500 0.323111990 0.109024090 0.732234500 0.323111990 0.158741410 0.732234500 0.676888010 0.009568520 0.374963910 0.336389940 0.615467560 0.374963910 0.663610060 0.990431480 0.625036090 0.663610060 0.384532440 0.625036090 0.336389940 0.655878870 0.000000000 0.846022150 0.344121130 0.000000000 0.153977850 0.100626170 0.000000000 0.213951530 0.899373830 0.000000000 0.786048470 0.035955590 0.000000000 0.290457090 0.964044410 0.000000000 0.709542910 0.584311900 0.000000000 0.750525150 0.415688100 0.000000000 0.249474850 0.509716640 0.000000000 0.782972810 0.490283360 0.000000000 0.217027190 0.096974400 0.300723270 0.718816080 0.602302330 0.300723270 0.281183920 0.903025600 0.699276730 0.281183920 0.397697670 0.699276730 0.718816080 0.064487730 0.240301160 0.613414190 0.695211110 0.240301160 0.386585810 0.935512270 0.759698840 0.386585810 0.304788890 0.759698840 0.613414190 0.716601020 0.720636330 0.131948450 0.562762650 0.720636330 0.868051550 0.283398980 0.279363670 0.868051550 0.437237350 0.279363670 0.131948450 0.660266270 0.783377630 0.269740020 0.556356110 0.783377630 0.730259980 0.339733730 0.216622370 0.730259980 0.443643890 0.216622370 0.269740020 0.929503270 0.250559480 0.605275280 0.819937250 0.250559480 0.394724720 0.070496730 0.749440520 0.394724720 0.180062750 0.749440520 0.605275280 0.940873790 0.208709740 0.761475800 0.850416460 0.208709740 0.238524200 0.059126210 0.791290260 0.238524200 0.149583540 0.791290260 0.761475800 0.075162100 0.252123930 0.326163330 0.672713970 0.252123930 0.673836670 0.924837900 0.747876070 0.673836670 0.327286030 0.747876070 0.326163330 0.951639830 0.401320210 0.286969460 0.647039960 0.401320210 0.713030540 0.048360170 0.598679790 0.713030540 0.352960040 0.598679790 0.286969460 0.702034950 0.000000000 0.817459730 0.297965050 0.000000000 0.182540270 0.659540040 0.000000000 0.948090950 0.340459960 0.000000000 0.051909050 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) 0.025076178 -0.031336099 0.002519160 0.500000000 0.000000000 0.000000000 0.000000000 0.062672197 0.000000000 0.000000000 0.500000000 0.000000000 0.000778699 0.000000000 0.052078687 0.000000000 0.000000000 0.500000000 Length of vectors 0.040213331 0.062672197 0.052084509 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 0.025076 -0.031336 0.002519 2.000000 0.000000 0.062672 0.000000 1.000000 0.000779 0.000000 0.052079 1.000000 0.025855 -0.031336 0.054598 2.000000 0.000779 0.062672 0.052079 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= 27036 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 11.65, 11.71, 12.04 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.31, 23.41, 24.08 a.u. SYSTEM = kainite_222_800_D2_0.04_e4 POSCAR = kainite_222_800_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 = 800.0 eV 58.80 Ry 7.67 a.u. 46.06 29.48 22.29*2*pi/ulx,y,z ENINI = 800.0 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= -0.911E-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. = 11.77 79.40 Fermi-wavevector in a.u.,A,eV,Ry = 1.171158 2.213167 18.661887 1.371610 Thomas-Fermi vector in A = 2.307605 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 : 800.00 volume of cell : 1529.56 direct lattice vectors reciprocal lattice vectors 19.969238800 0.000000000 -0.298586960 0.050152356 -0.062672197 0.005038320 9.984619400 7.978019290 -0.149293480 0.000000000 0.125344395 0.000000000 -0.965955800 0.000000000 9.615299720 0.001557397 0.000000000 0.104157375 length of vectors 19.971470963 12.781381181 9.663698014 0.080426661 0.125344395 0.104169018 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02507618 -0.03133610 0.00251916 0.250 0.00000000 0.06267220 0.00000000 0.125 0.00077870 0.00000000 0.05207869 0.125 0.02585488 -0.03133610 0.05459785 0.250 0.00077870 0.06267220 0.05207869 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) 0.69580210 0.00000000 0.42276174 0.30419790 0.00000000 0.57723826 0.18903022 0.00000000 0.92362631 0.81096978 0.00000000 0.07637369 0.88965323 0.61280430 0.84209551 0.49754246 0.61280430 0.15790449 0.11034677 0.38719570 0.15790449 0.50245754 0.38719570 0.84209551 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75151516 0.50096844 0.24869840 0.74751640 0.50096844 0.75130160 0.24848484 0.49903156 0.75130160 0.25248360 0.49903156 0.24869840 0.76817997 0.65674431 0.51799621 0.57507572 0.65674431 0.48200379 0.23182003 0.34325569 0.48200379 0.42492428 0.34325569 0.51799621 0.73097471 0.34429846 0.98995029 0.92472683 0.34429846 0.01004971 0.26902529 0.65570154 0.01004971 0.07527317 0.65570154 0.98995029 0.21083649 0.00000000 0.26695448 0.78916351 0.00000000 0.73304552 0.13901966 0.00000000 0.59748838 0.86098034 0.00000000 0.40251162 0.79671642 0.77575778 0.13473622 0.42752580 0.77575778 0.86526378 0.20328358 0.22424222 0.86526378 0.57247420 0.22424222 0.13473622 0.82785683 0.48425191 0.91845524 0.68789127 0.48425191 0.08154476 0.17214317 0.51574809 0.08154476 0.31210873 0.51574809 0.91845524 0.81302327 0.51855175 0.42318576 0.66842498 0.51855175 0.57681424 0.18697673 0.48144825 0.57681424 0.33157502 0.48144825 0.42318576 0.75737824 0.63196338 0.65617577 0.61065838 0.63196338 0.34382423 0.24262176 0.36803662 0.34382423 0.38934162 0.36803662 0.65617577 0.66077628 0.82133498 0.45591360 0.51788873 0.82133498 0.54408640 0.33922372 0.17866502 0.54408640 0.48211127 0.17866502 0.45591360 0.97642822 0.18187615 0.94837458 0.84169562 0.18187615 0.05162542 0.02357178 0.81812385 0.05162542 0.15830438 0.81812385 0.94837458 0.89171301 0.36986149 0.15221531 0.73842550 0.36986149 0.84778469 0.10828699 0.63013851 0.84778469 0.26157450 0.63013851 0.15221531 0.83835929 0.66659661 0.53269657 0.49504410 0.66659661 0.46730343 0.16164071 0.33340339 0.46730343 0.50495590 0.33340339 0.53269657 0.00340275 0.33456484 0.01432922 0.66203241 0.33456484 0.98567078 0.99659725 0.66543516 0.98567078 0.33796759 0.66543516 0.01432922 0.05105868 0.00000000 0.19846694 0.94894132 0.00000000 0.80153306 0.53663401 0.00000000 0.70542990 0.46336599 0.00000000 0.29457010 0.04372458 0.33912799 0.64044247 0.61714743 0.33912799 0.35955753 0.95627542 0.66087201 0.35955753 0.38285257 0.66087201 0.64044247 0.67158600 0.72884598 0.18006282 0.59956802 0.72884598 0.81993718 0.32841400 0.27115402 0.81993718 0.40043198 0.27115402 0.18006282 0.89097591 0.26776550 0.67688801 0.84125859 0.26776550 0.32311199 0.10902409 0.73223450 0.32311199 0.15874141 0.73223450 0.67688801 0.00956852 0.37496391 0.33638994 0.61546756 0.37496391 0.66361006 0.99043148 0.62503609 0.66361006 0.38453244 0.62503609 0.33638994 0.65587887 0.00000000 0.84602215 0.34412113 0.00000000 0.15397785 0.10062617 0.00000000 0.21395153 0.89937383 0.00000000 0.78604847 0.03595559 0.00000000 0.29045709 0.96404441 0.00000000 0.70954291 0.58431190 0.00000000 0.75052515 0.41568810 0.00000000 0.24947485 0.50971664 0.00000000 0.78297281 0.49028336 0.00000000 0.21702719 0.09697440 0.30072327 0.71881608 0.60230233 0.30072327 0.28118392 0.90302560 0.69927673 0.28118392 0.39769767 0.69927673 0.71881608 0.06448773 0.24030116 0.61341419 0.69521111 0.24030116 0.38658581 0.93551227 0.75969884 0.38658581 0.30478889 0.75969884 0.61341419 0.71660102 0.72063633 0.13194845 0.56276265 0.72063633 0.86805155 0.28339898 0.27936367 0.86805155 0.43723735 0.27936367 0.13194845 0.66026627 0.78337763 0.26974002 0.55635611 0.78337763 0.73025998 0.33973373 0.21662237 0.73025998 0.44364389 0.21662237 0.26974002 0.92950327 0.25055948 0.60527528 0.81993725 0.25055948 0.39472472 0.07049673 0.74944052 0.39472472 0.18006275 0.74944052 0.60527528 0.94087379 0.20870974 0.76147580 0.85041646 0.20870974 0.23852420 0.05912621 0.79129026 0.23852420 0.14958354 0.79129026 0.76147580 0.07516210 0.25212393 0.32616333 0.67271397 0.25212393 0.67383667 0.92483790 0.74787607 0.67383667 0.32728603 0.74787607 0.32616333 0.95163983 0.40132021 0.28696946 0.64703996 0.40132021 0.71303054 0.04836017 0.59867979 0.71303054 0.35296004 0.59867979 0.28696946 0.70203495 0.00000000 0.81745973 0.29796505 0.00000000 0.18254027 0.65954004 0.00000000 0.94809095 0.34045996 0.00000000 0.05190905 position of ions in cartesian coordinates (Angst): 13.48626914 0.00000000 3.85722341 5.51701386 0.00000000 5.45948935 2.88260741 0.00000000 8.82450184 16.12067559 0.00000000 0.49221092 23.07088846 4.88896453 7.73987418 15.90163314 4.88896453 1.27825162 5.91701394 3.08905476 1.42754510 13.08626926 3.08905476 7.88916766 9.50164150 0.00000000 4.65835638 0.00000000 0.00000000 0.00000000 4.50933180 3.98900964 4.73300312 14.49395120 3.98900964 4.58370964 19.76893323 3.99673588 2.09212571 19.20358857 3.99673588 6.92600009 9.21896917 3.98128341 7.07529357 9.78431383 3.98128341 2.24141919 21.39694980 5.23951877 4.65327265 17.57557200 5.23951877 4.36485315 7.59095260 2.73850052 4.51414663 11.41233040 2.73850052 4.80256613 17.07844940 2.74681976 9.24900771 21.89407240 2.74681976 -0.23088191 11.90945300 5.23119953 -0.08158843 7.09383000 5.23119953 9.39830119 3.95237799 0.00000000 2.50389431 15.05090501 0.00000000 6.81281845 2.19896942 0.00000000 5.70352040 16.80431358 0.00000000 3.61319236 23.52531739 6.18901053 0.94182443 15.44720441 6.18901053 8.07630137 5.46258501 1.78900876 8.22559485 13.54069799 1.78900876 1.09111791 20.47955458 3.86337108 8.51173950 18.49296742 3.86337108 0.50638629 8.50834782 4.11464821 0.65567978 10.49493498 4.11464821 8.66103299 21.00421895 4.13701586 3.74888338 17.96830285 4.13701586 5.26924242 7.98368345 3.84100343 5.41853590 11.01959955 3.84100343 3.89817686 20.80034397 5.04181604 5.98883542 18.17217783 5.04181604 3.02929038 8.18755843 2.93620325 3.17858386 10.81572457 2.93620325 6.13812890 20.95552412 6.55262631 4.06382677 18.01699748 6.55262631 4.95429903 8.03237828 1.42539298 5.10359251 10.97090492 1.42539298 4.21312025 20.39840451 1.45101143 8.80020418 18.57411709 1.45101143 0.21792163 8.58949789 6.52700786 0.36721510 10.41378531 6.52700786 8.94949765 21.35272298 2.95076210 1.14212404 17.61979882 2.95076210 7.87600176 7.63517942 5.02725719 8.02529524 11.36810358 5.02725719 1.29141752 22.88254896 5.31812061 4.77219550 16.08997284 5.31812061 4.24593030 6.10535344 2.65989868 4.39522378 12.89792956 2.65989868 4.92148898 3.39461153 2.66916475 0.08681538 15.60867147 2.66916475 9.22989738 25.59329087 5.30885454 9.08060390 13.37923093 5.30885454 -0.06247810 0.82789268 0.00000000 1.89307366 18.17539032 0.00000000 7.42363910 10.03475859 0.00000000 6.62268800 8.96852441 0.00000000 2.69402476 3.64057137 2.70556965 6.09436112 15.36271163 2.70556965 3.22235164 25.34733103 5.27244964 3.07305816 13.62519077 5.27244964 5.94506764 20.51437819 5.81474729 1.42201921 18.45814361 5.81474729 7.59610659 8.47352421 2.16327200 7.74540007 10.52975879 2.16327200 1.57131269 19.81180342 2.13623832 6.20247166 19.16071838 2.13623832 2.81565414 9.17609898 5.84178097 2.96494762 9.82718402 5.84178097 6.35176514 3.61001018 2.99146931 3.17565339 15.39327262 2.99146931 6.14105937 25.37789222 4.98654998 5.99176589 13.59462978 4.98654998 3.02635991 12.28018178 0.00000000 7.93891966 6.72310122 0.00000000 1.37779310 1.80276030 0.00000000 2.02716242 17.20052270 0.00000000 7.28955034 0.43743705 0.00000000 2.78209611 18.56584595 0.00000000 6.53461665 10.94328974 0.00000000 7.04205635 8.05999326 0.00000000 2.27465641 9.42233618 0.00000000 7.37632350 9.58094682 0.00000000 1.94038926 4.24476779 2.39917605 6.83778074 14.75851521 2.39917605 2.47893202 24.74313461 5.57884324 2.32963854 14.22938719 5.57884324 6.68848726 3.09455551 1.91712729 5.84303070 15.90872749 1.91712729 3.47368206 25.89334689 6.06089200 3.32438858 13.07917491 6.06089200 5.69373722 21.37780000 5.74925054 0.94716987 17.59472180 5.74925054 8.07095593 7.61010240 2.22876875 8.22024941 11.39318060 2.22876875 1.09646335 20.74618536 6.24980184 2.27953107 18.22633664 6.24980184 6.73859473 8.24171704 1.72821745 6.88788821 10.76156576 1.72821745 2.42882455 20.47854464 1.99896836 5.50495878 18.49397716 1.99896836 3.51316702 8.50935776 5.97905093 3.66246050 10.49392524 5.97905093 5.65425226 20.13686875 1.66509033 7.00972640 18.83565285 1.66509033 2.00839940 8.85103365 6.31292896 2.15769288 10.15224955 6.31292896 7.15901988 3.70323205 2.01144958 3.07607529 15.30005095 2.01144958 6.24063747 25.28467035 5.96656971 6.09134399 13.68785145 5.96656971 2.92678181 22.73335276 3.20174038 2.41523563 16.23916904 3.20174038 6.60289017 6.25454964 4.77627891 6.75218365 12.74873336 4.77627891 2.56452911 13.22947360 0.00000000 7.65050183 5.77380940 0.00000000 1.66621093 12.25469860 0.00000000 8.91924859 6.74858440 0.00000000 0.39746417 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 78617 k-point 2 : 0.5000-0.0000 0.0000 plane waves: 78602 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 78474 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 78596 k-point 5 : 0.5000-0.0000 0.5000 plane waves: 78608 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 78624 maximum and minimum number of plane-waves per node : 78624 78474 maximum number of plane-waves: 78624 maximum index in each direction: IXMAX= 46 IYMAX= 29 IZMAX= 22 IXMIN= -46 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 192 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 640025. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 457906. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 84074. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 93 NGY = 59 NGZ = 45 (NGX =280 NGY =180 NGZ =140) gives a total of 246915 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 893 (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 : 4256 total energy-change (2. order) : 0.5104858E+04 (-0.3551176E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -13356.32572228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.94688903 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02210708 eigenvalues EBANDS = -72.00410329 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5104.85834670 eV energy without entropy = 5104.88045378 energy(sigma->0) = 5104.86940024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5380791E+04 (-0.5239606E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -13356.32572228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.94688903 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5452.81711097 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -275.93255390 eV energy without entropy = -275.93255390 energy(sigma->0) = -275.93255390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.4658657E+03 (-0.4638805E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -13356.32572228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.94688903 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5918.68279426 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -741.79823720 eV energy without entropy = -741.79823720 energy(sigma->0) = -741.79823720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1195075E+02 (-0.1191450E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -13356.32572228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.94688903 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5930.63354507 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.74898800 eV energy without entropy = -753.74898800 energy(sigma->0) = -753.74898800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.4831584E+00 (-0.4829203E+00) number of electron 559.9999993 magnetization augmentation part 42.6366684 magnetization Broyden mixing: rms(total) = 0.12646E+02 rms(broyden)= 0.12646E+02 rms(prec ) = 0.13175E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -13356.32572228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.94688903 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5931.11670351 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.23214645 eV energy without entropy = -754.23214645 energy(sigma->0) = -754.23214645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7703189E+02 (-0.3237416E+02) number of electron 559.9999997 magnetization augmentation part 35.2411595 magnetization Broyden mixing: rms(total) = 0.68381E+01 rms(broyden)= 0.68381E+01 rms(prec ) = 0.68859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6394 1.6394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14195.92634036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1843.11902200 PAW double counting = 41201.33494409 -40841.68014229 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5050.95633149 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.20025353 eV energy without entropy = -677.20025353 energy(sigma->0) = -677.20025353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3001777E+00 (-0.2081482E+01) number of electron 559.9999997 magnetization augmentation part 34.9539174 magnetization Broyden mixing: rms(total) = 0.15996E+01 rms(broyden)= 0.15996E+01 rms(prec ) = 0.16399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 1.1049 1.8190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14349.32209247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.59084523 PAW double counting = 58078.06046402 -57720.49736927 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4907.24087330 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.50043128 eV energy without entropy = -677.50043128 energy(sigma->0) = -677.50043128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.9150208E-01 (-0.1141790E+00) number of electron 559.9999997 magnetization augmentation part 35.1873957 magnetization Broyden mixing: rms(total) = 0.37938E+00 rms(broyden)= 0.37938E+00 rms(prec ) = 0.41177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 1.0641 1.3222 2.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14372.93132271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.65993069 PAW double counting = 62667.13496130 -62310.61095478 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4884.57013821 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.40892920 eV energy without entropy = -677.40892920 energy(sigma->0) = -677.40892920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3454176E-01 (-0.1727308E-01) number of electron 559.9999997 magnetization augmentation part 35.1065989 magnetization Broyden mixing: rms(total) = 0.98835E-01 rms(broyden)= 0.98835E-01 rms(prec ) = 0.11656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5567 2.3338 1.0766 1.0766 1.7396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14408.34036899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.29743160 PAW double counting = 64053.30606514 -63697.59917520 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4851.01601803 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.44347096 eV energy without entropy = -677.44347096 energy(sigma->0) = -677.44347096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1804943E-01 (-0.4034898E-02) number of electron 559.9999997 magnetization augmentation part 35.0834493 magnetization Broyden mixing: rms(total) = 0.48850E-01 rms(broyden)= 0.48850E-01 rms(prec ) = 0.56837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 2.1563 2.1563 0.9191 1.1233 1.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14419.05913362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.02846626 PAW double counting = 64176.80563810 -63821.12568793 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4841.01939770 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.46152039 eV energy without entropy = -677.46152039 energy(sigma->0) = -677.46152039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2959434E-02 (-0.7472278E-03) number of electron 559.9999997 magnetization augmentation part 35.0920972 magnetization Broyden mixing: rms(total) = 0.20188E-01 rms(broyden)= 0.20188E-01 rms(prec ) = 0.27112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 2.5227 2.2901 1.3334 1.0600 1.0809 1.0809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14421.00800706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.11115189 PAW double counting = 64055.79950430 -63700.01843424 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4839.25728922 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.46447982 eV energy without entropy = -677.46447982 energy(sigma->0) = -677.46447982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.7155025E-03 (-0.2849350E-03) number of electron 559.9999997 magnetization augmentation part 35.0915198 magnetization Broyden mixing: rms(total) = 0.80673E-02 rms(broyden)= 0.80672E-02 rms(prec ) = 0.11918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 2.7590 2.3945 1.6626 1.0421 1.0421 1.0266 1.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14424.20831694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.29070356 PAW double counting = 64056.78930376 -63700.96556433 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4836.27991588 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.46519532 eV energy without entropy = -677.46519532 energy(sigma->0) = -677.46519532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1929846E-05 (-0.1023502E-03) number of electron 559.9999997 magnetization augmentation part 35.0926965 magnetization Broyden mixing: rms(total) = 0.51762E-02 rms(broyden)= 0.51762E-02 rms(prec ) = 0.67416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5637 3.0223 2.4011 1.8153 0.9289 1.0759 1.0759 1.0951 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14425.16280203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.32191685 PAW double counting = 64057.36971762 -63701.51916805 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4835.38345615 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.46519725 eV energy without entropy = -677.46519725 energy(sigma->0) = -677.46519725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.2202958E-04 (-0.3043558E-04) number of electron 559.9999997 magnetization augmentation part 35.0926965 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.90807657 Ewald energy TEWEN = -20536.43999417 -Hartree energ DENC = -14425.55218192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.33027246 PAW double counting = 64063.82516404 -63707.97435023 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4835.00267408 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.46517522 eV energy without entropy = -677.46517522 energy(sigma->0) = -677.46517522 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5576 2 -35.5576 3 -35.2075 4 -35.2075 5 -35.0937 6 -35.0937 7 -35.0937 8 -35.0937 9 -39.1265 10 -39.1807 11 -39.0673 12 -39.0673 13 -39.0810 14 -39.0810 15 -39.0810 16 -39.0810 17 -95.1321 18 -95.1321 19 -95.1321 20 -95.1321 21 -94.8952 22 -94.8952 23 -94.8952 24 -94.8952 25 -93.9007 26 -93.9007 27 -93.3937 28 -93.3937 29 -93.2402 30 -93.2402 31 -93.2402 32 -93.2402 33 -74.4504 34 -74.4504 35 -74.4504 36 -74.4504 37 -74.6263 38 -74.6263 39 -74.6263 40 -74.6263 41 -74.6230 42 -74.6230 43 -74.6230 44 -74.6230 45 -74.8087 46 -74.8087 47 -74.8087 48 -74.8087 49 -74.6480 50 -74.6481 51 -74.6480 52 -74.6481 53 -74.5433 54 -74.5433 55 -74.5433 56 -74.5433 57 -74.7110 58 -74.7110 59 -74.7110 60 -74.7110 61 -74.2271 62 -74.2271 63 -74.2271 64 -74.2271 65 -75.1932 66 -75.1932 67 -74.8107 68 -74.8107 69 -75.1180 70 -75.1180 71 -75.1180 72 -75.1180 73 -74.9073 74 -74.9073 75 -74.9073 76 -74.9073 77 -75.2601 78 -75.2600 79 -75.2601 80 -75.2600 81 -75.1535 82 -75.1535 83 -75.1535 84 -75.1535 85 -75.0361 86 -75.0361 87 -38.7110 88 -38.7110 89 -39.0885 90 -39.0885 91 -37.9537 92 -37.9537 93 -38.8991 94 -38.8991 95 -38.2694 96 -38.2694 97 -38.2694 98 -38.2694 99 -38.5918 100 -38.5917 101 -38.5918 102 -38.5917 103 -38.3372 104 -38.3372 105 -38.3372 106 -38.3372 107 -38.5188 108 -38.5188 109 -38.5188 110 -38.5188 111 -39.0261 112 -39.0260 113 -39.0261 114 -39.0260 115 -38.6753 116 -38.6754 117 -38.6753 118 -38.6754 119 -38.6446 120 -38.6446 121 -38.6446 122 -38.6446 123 -38.5155 124 -38.5156 125 -38.5155 126 -38.5156 127 -38.5526 128 -38.5526 129 -38.7012 130 -38.7012 E-fermi : -0.2402 XC(G=0): -8.5252 alpha+bet : -7.7024 Fermi energy: -0.2402444449 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2732 2.00000 2 -28.2732 2.00000 3 -27.9395 2.00000 4 -27.9395 2.00000 5 -27.8219 2.00000 6 -27.8219 2.00000 7 -27.8150 2.00000 8 -27.8150 2.00000 9 -23.5597 2.00000 10 -23.5506 2.00000 11 -23.4986 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0.142E+02 -.296E-06 -.882E+02 -.426E+00 0.000E+00 0.815E+01 0.282E-02 0.580E-07 -.247E-03 ----------------------------------------------------------------------------------------------- 0.231E-10 -.110E-09 0.867E-10 -.243E-12 -.789E-13 0.242E-12 0.488E-13 -.178E-14 -.160E-13 -.327E-11 0.518E-11 -.238E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48627 0.00000 3.85722 -0.016742 0.000000 -0.008914 5.51701 0.00000 5.45949 0.016742 0.000000 0.008914 2.88261 0.00000 8.82450 0.000285 0.000000 0.027825 16.12068 0.00000 0.49221 -0.000285 0.000000 -0.027825 23.07089 4.88896 7.73987 -0.002281 0.015107 -0.023811 15.90163 4.88896 1.27825 0.002281 0.015107 0.023811 5.91701 3.08905 1.42755 0.002281 -0.015107 0.023811 13.08627 3.08905 7.88917 -0.002281 -0.015107 -0.023811 9.50164 0.00000 4.65836 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.50933 3.98901 4.73300 -0.000000 0.000000 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0.003028 -0.007669 0.003279 5.46259 1.78901 8.22559 0.003028 0.007669 0.003279 13.54070 1.78901 1.09112 -0.003028 0.007669 -0.003279 20.47955 3.86337 8.51174 0.005532 -0.000545 0.003333 18.49297 3.86337 0.50639 -0.005532 -0.000545 -0.003333 8.50835 4.11465 0.65568 -0.005532 0.000545 -0.003333 10.49493 4.11465 8.66103 0.005532 0.000545 0.003333 21.00422 4.13702 3.74888 0.008441 -0.026076 -0.011468 17.96830 4.13702 5.26924 -0.008441 -0.026076 0.011468 7.98368 3.84100 5.41854 -0.008441 0.026076 0.011468 11.01960 3.84100 3.89818 0.008441 0.026076 -0.011468 20.80034 5.04182 5.98884 0.016723 0.017813 -0.007271 18.17218 5.04182 3.02929 -0.016723 0.017813 0.007271 8.18756 2.93620 3.17858 -0.016723 -0.017813 0.007271 10.81572 2.93620 6.13813 0.016723 -0.017813 -0.007271 20.95552 6.55263 4.06383 -0.047233 0.055374 -0.005382 18.01700 6.55263 4.95430 0.047233 0.055374 0.005382 8.03238 1.42539 5.10359 0.047233 -0.055374 0.005382 10.97090 1.42539 4.21312 -0.047233 -0.055374 -0.005382 20.39840 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3.20174 6.60289 -0.014031 0.004997 -0.007303 6.25455 4.77628 6.75218 -0.014031 -0.004997 -0.007303 12.74873 4.77628 2.56453 0.014031 -0.004997 0.007303 13.22947 0.00000 7.65050 -0.010182 0.000000 -0.034193 5.77381 0.00000 1.66621 0.010182 0.000000 0.034193 12.25470 0.00000 8.91925 -0.011398 0.000000 0.006382 6.74858 0.00000 0.39746 0.011398 0.000000 -0.006382 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7835667901 eV energy without entropy= -689.7835667901 energy(sigma->0) = -689.78356679 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1116464E-01 (-0.1229579E+00) number of electron 559.9999995 magnetization augmentation part 35.1040554 magnetization free energy = -0.677476361894E+03 energy without entropy= -0.677476361894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7852794E-03 (-0.3440200E-02) number of electron 559.9999995 magnetization augmentation part 35.0831096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 1.0863 free energy = -0.677477147174E+03 energy without entropy= -0.677477147174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6621908E-03 (-0.2258239E-03) number of electron 559.9999995 magnetization augmentation part 35.0769765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 1.1268 1.7556 free energy = -0.677476484983E+03 energy without entropy= -0.677476484983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1543253E-03 (-0.6421710E-04) number of electron 559.9999995 magnetization augmentation part 35.0815982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 2.3390 1.0015 1.0015 free energy = -0.677476330658E+03 energy without entropy= -0.677476330658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1508974E-04 (-0.9361867E-05) number of electron 559.9999995 magnetization augmentation part 35.0815982 magnetization free energy = -0.677476315568E+03 energy without entropy= -0.677476315568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2130 4 -35.2130 5 -35.0964 6 -35.0964 7 -35.0964 8 -35.0964 9 -39.1046 10 -39.1901 11 -39.0663 12 -39.0663 13 -39.0937 14 -39.0937 15 -39.0937 16 -39.0937 17 -95.1431 18 -95.1431 19 -95.1431 20 -95.1431 21 -94.8919 22 -94.8919 23 -94.8919 24 -94.8919 25 -93.9005 26 -93.9005 27 -93.4022 28 -93.4022 29 -93.2447 30 -93.2447 31 -93.2447 32 -93.2447 33 -74.4522 34 -74.4522 35 -74.4522 36 -74.4522 37 -74.6361 38 -74.6361 39 -74.6361 40 -74.6361 41 -74.6561 42 -74.6561 43 -74.6561 44 -74.6561 45 -74.7967 46 -74.7967 47 -74.7967 48 -74.7967 49 -74.6550 50 -74.6550 51 -74.6550 52 -74.6550 53 -74.5322 54 -74.5322 55 -74.5322 56 -74.5322 57 -74.7078 58 -74.7078 59 -74.7078 60 -74.7078 61 -74.2269 62 -74.2269 63 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0.672E-11 -.314E-10 0.404E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48556 0.00000 3.86053 -0.019734 0.000000 -0.006143 5.51871 0.00000 5.46222 0.019734 0.000000 0.006143 2.88440 0.00000 8.82824 0.002274 0.000000 0.028124 16.11987 0.00000 0.49451 -0.002274 0.000000 -0.028124 23.07119 4.89233 7.74534 0.000352 0.014494 -0.019940 15.90114 4.89233 1.28315 -0.000352 0.014494 0.019940 5.91711 3.08999 1.43028 -0.000352 -0.014494 0.019940 13.08716 3.08999 7.89247 0.000352 -0.014494 -0.019940 9.50214 0.00000 4.66137 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51012 3.99116 4.73494 -0.000000 0.000000 0.000000 14.49415 3.99116 4.58781 -0.000000 0.000000 0.000000 19.76740 3.99899 2.09678 -0.001505 -0.002449 -0.016587 19.20493 3.99899 6.93171 0.001505 -0.002449 0.016587 9.22090 3.98333 7.07883 0.001505 0.002449 0.016587 9.78337 3.98333 2.24391 -0.001505 0.002449 -0.016587 21.39535 5.24158 4.65957 0.059800 0.096895 -0.142431 17.57698 5.24158 4.36892 -0.059800 0.096895 0.142431 7.59295 2.74074 4.51605 -0.059800 -0.096895 0.142431 11.41132 2.74074 4.80670 0.059800 -0.096895 -0.142431 17.07920 2.74788 9.25508 0.053021 0.026136 -0.026167 21.89313 2.74788 -0.22659 -0.053021 0.026136 0.026167 11.90910 5.23443 -0.07946 -0.053021 -0.026136 0.026167 7.09517 5.23443 9.40220 0.053021 -0.026136 -0.026167 3.95192 0.00000 2.50517 -0.016888 0.000000 0.001749 15.05235 0.00000 6.81757 0.016888 0.000000 -0.001749 2.20032 0.00000 5.70571 0.004181 0.000000 0.016134 16.80395 0.00000 3.61704 -0.004181 0.000000 -0.016134 23.52406 6.19198 0.94703 0.003288 -0.006472 0.002811 15.44826 6.19198 8.08146 -0.003288 -0.006472 -0.002811 5.46423 1.79034 8.22859 -0.003288 0.006472 -0.002811 13.54004 1.79034 1.09415 0.003288 0.006472 0.002811 20.48055 3.86543 8.51810 0.000940 -0.024406 -0.000139 18.49178 3.86543 0.51039 -0.000940 -0.024406 0.000139 8.50775 4.11689 0.65752 -0.000940 0.024406 0.000139 10.49652 4.11689 8.66523 0.000940 0.024406 -0.000139 21.00428 4.13799 3.75369 0.002532 0.035515 0.028511 17.96805 4.13799 5.27479 -0.002532 0.035515 -0.028511 7.98402 3.84433 5.42192 -0.002532 -0.035515 -0.028511 11.02025 3.84433 3.90082 0.002532 -0.035515 0.028511 20.80131 5.04539 5.99425 -0.032842 -0.002679 0.058056 18.17102 5.04539 3.03424 0.032842 -0.002679 -0.058056 8.18699 2.93693 3.18137 0.032842 0.002679 -0.058056 10.81728 2.93693 6.14138 -0.032842 0.002679 0.058056 20.95297 6.55883 4.06898 0.025356 -0.120055 0.046068 18.01936 6.55883 4.95951 -0.025356 -0.120055 -0.046068 8.03533 1.42349 5.10663 -0.025356 0.120055 -0.046068 10.96894 1.42349 4.21611 0.025356 0.120055 0.046068 20.39978 1.45176 8.80812 0.000588 -0.011332 0.002073 18.57255 1.45176 0.22037 -0.000588 -0.011332 -0.002073 8.58852 6.53056 0.36750 -0.000588 0.011332 -0.002073 10.41575 6.53056 8.95524 0.000588 0.011332 0.002073 21.35408 2.95147 1.14710 -0.000704 -0.000829 0.016362 17.61825 2.95147 7.88139 0.000704 -0.000829 -0.016362 7.63422 5.03085 8.02852 0.000704 0.000829 -0.016362 11.37005 5.03085 1.29423 -0.000704 0.000829 0.016362 22.88313 5.31945 4.77796 -0.079420 -0.013259 -0.016332 16.08920 5.31945 4.25053 0.079420 -0.013259 0.016332 6.10517 2.66287 4.39766 0.079420 0.013259 0.016332 12.89910 2.66287 4.92509 -0.079420 0.013259 -0.016332 3.39268 2.67136 0.08900 0.072399 0.005089 0.000175 15.61159 2.67136 9.23375 -0.072399 0.005089 -0.000175 25.59562 5.31096 9.08662 -0.072399 -0.005089 -0.000175 13.37671 5.31096 -0.05813 0.072399 -0.005089 0.000175 0.82723 0.00000 1.89441 -0.002246 0.000000 0.066999 18.17704 0.00000 7.42833 0.002246 0.000000 -0.066999 10.03431 0.00000 6.62372 -0.036753 0.000000 0.073811 8.96996 0.00000 2.69903 0.036753 0.000000 -0.073811 3.64148 2.70786 6.09539 0.016147 -0.046959 0.039703 15.36279 2.70786 3.22736 -0.016147 -0.046959 -0.039703 25.34682 5.27446 3.08023 -0.016147 0.046959 -0.039703 13.62551 5.27446 5.94826 0.016147 0.046959 0.039703 20.51292 5.81773 1.42601 -0.051812 -0.004351 0.010730 18.45941 5.81773 7.60248 0.051812 -0.004351 -0.010730 8.47538 2.16459 7.74960 0.051812 0.004351 -0.010730 10.52889 2.16459 1.57314 -0.051812 0.004351 0.010730 19.81097 2.13851 6.20655 0.062321 -0.035630 0.015401 19.16135 2.13851 2.82194 -0.062321 -0.035630 -0.015401 9.17732 5.84381 2.96906 -0.062321 0.035630 -0.015401 9.82695 5.84381 6.35368 0.062321 0.035630 0.015401 3.60994 2.99268 3.17669 0.039126 -0.002831 0.023317 15.39433 2.99268 6.14606 -0.039126 -0.002831 -0.023317 25.37836 4.98963 5.99893 -0.039126 0.002831 -0.023317 13.59397 4.98963 3.02956 0.039126 0.002831 0.023317 12.28215 0.00000 7.94403 -0.037339 0.000000 -0.002793 6.72212 0.00000 1.37872 0.037339 0.000000 0.002793 1.80315 0.00000 2.02886 -0.042793 0.000000 0.012843 17.20112 0.00000 7.29388 0.042793 0.000000 -0.012843 0.43660 0.00000 2.78459 -0.006808 0.000000 -0.013500 18.56767 0.00000 6.53816 0.006808 0.000000 0.013500 10.94281 0.00000 7.04449 -0.039916 0.000000 -0.049437 8.06146 0.00000 2.27826 0.039916 0.000000 0.049437 9.42333 0.00000 7.38087 0.037371 0.000000 -0.055020 9.58094 0.00000 1.94188 -0.037371 0.000000 0.055020 4.24606 2.40000 6.84056 -0.030134 0.020123 -0.036158 14.75821 2.40000 2.48218 0.030134 0.020123 0.036158 24.74224 5.58232 2.33505 0.030134 -0.020123 0.036158 14.23009 5.58232 6.69343 -0.030134 -0.020123 -0.036158 3.09573 1.91760 5.84618 0.014134 0.017574 0.023661 15.90854 1.91760 3.47656 -0.014134 0.017574 -0.023661 25.89257 6.06472 3.32943 -0.014134 -0.017574 -0.023661 13.07976 6.06472 5.69906 0.014134 -0.017574 0.023661 21.37664 5.75345 0.95420 0.042042 0.009883 0.003801 17.59569 5.75345 8.07429 -0.042042 0.009883 -0.003801 7.61166 2.22887 8.22142 -0.042042 -0.009883 -0.003801 11.39261 2.22887 1.10132 0.042042 -0.009883 0.003801 20.74463 6.25271 2.28329 -0.027248 -0.000634 -0.003960 18.22770 6.25271 6.74520 0.027248 -0.000634 0.003960 8.24367 1.72961 6.89233 0.027248 0.000634 0.003960 10.76060 1.72961 2.43041 -0.027248 0.000634 -0.003960 20.48085 2.00054 5.51059 0.007558 0.023859 0.024873 18.49148 2.00054 3.51790 -0.007558 0.023859 -0.024873 8.50745 5.98178 3.66503 -0.007558 -0.023859 -0.024873 10.49682 5.98178 5.65772 0.007558 -0.023859 0.024873 20.13852 1.66660 7.01506 -0.016745 0.056745 -0.070757 18.83381 1.66660 2.01343 0.016745 0.056745 0.070757 8.84978 6.31572 2.16056 0.016745 -0.056745 0.070757 10.15449 6.31572 7.16219 -0.016745 -0.056745 -0.070757 3.70374 2.01289 3.07788 -0.004735 0.001973 0.003591 15.30053 2.01289 6.24486 0.004735 0.001973 -0.003591 25.28456 5.96943 6.09774 0.004735 -0.001973 -0.003591 13.68777 5.96943 2.93075 -0.004735 -0.001973 0.003591 22.73329 3.20371 2.42107 -0.023533 0.007687 -0.017410 16.23904 3.20371 6.60742 0.023533 0.007687 0.017410 6.25501 4.77861 6.75455 0.023533 -0.007687 0.017410 12.74926 4.77861 2.56819 -0.023533 -0.007687 -0.017410 13.22993 0.00000 7.65328 0.020404 0.000000 -0.025773 5.77434 0.00000 1.66946 -0.020404 0.000000 0.025773 12.25543 0.00000 8.92403 0.003350 0.000000 0.014117 6.74884 0.00000 0.39872 -0.003350 0.000000 -0.014117 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7854914222 eV energy without entropy= -689.7854914222 energy(sigma->0) = -689.78549142 d Force = 0.1402845E-02[-0.403E-02, 0.684E-02] d Energy = 0.1924632E-02-0.522E-03 d Force = 0.6864721E+00[ 0.650E+00, 0.723E+00] d Ewald =-0.4699569E+01 0.539E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.001925 1 .order -0.001903 -0.007997 0.004192 (g-gl).g = 0.800E-02 g.g = 0.800E-02 gl.gl = 0.000E+00 g(Force) = 0.684E-02 g(Stress)= 0.116E-02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.65610 (harmonic = 0.65610) maximal distance =0.00175270 next E = -689.786190 (d E = -0.00262) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2441945E-02 (-0.1452033E-01) number of electron 559.9999996 magnetization augmentation part 35.0771532 magnetization free energy = -0.677473888713E+03 energy without entropy= -0.677473888713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4661797E-04 (-0.4054124E-03) number of electron 559.9999996 magnetization augmentation part 35.0851073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 1.0684 free energy = -0.677473935331E+03 energy without entropy= -0.677473935331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.8578079E-04 (-0.2987096E-04) number of electron 559.9999996 magnetization augmentation part 35.0851073 magnetization free energy = -0.677473849550E+03 energy without entropy= -0.677473849550E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5571 2 -35.5571 3 -35.2099 4 -35.2099 5 -35.0934 6 -35.0934 7 -35.0934 8 -35.0934 9 -39.1086 10 -39.1863 11 -39.0646 12 -39.0646 13 -39.0898 14 -39.0898 15 -39.0898 16 -39.0898 17 -95.1389 18 -95.1389 19 -95.1389 20 -95.1389 21 -94.8915 22 -94.8915 23 -94.8915 24 -94.8915 25 -93.8999 26 -93.8999 27 -93.4000 28 -93.4000 29 -93.2427 30 -93.2427 31 -93.2427 32 -93.2427 33 -74.4510 34 -74.4510 35 -74.4510 36 -74.4510 37 -74.6320 38 -74.6320 39 -74.6320 40 -74.6320 41 -74.6449 42 -74.6449 43 -74.6449 44 -74.6449 45 -74.8010 46 -74.8010 47 -74.8010 48 -74.8010 49 -74.6523 50 -74.6523 51 -74.6523 52 -74.6523 53 -74.5360 54 -74.5359 55 -74.5360 56 -74.5359 57 -74.7096 58 -74.7096 59 -74.7096 60 -74.7096 61 -74.2254 62 -74.2255 63 -74.2254 64 -74.2255 65 -75.1932 66 -75.1932 67 -74.8172 68 -74.8172 69 -75.1173 70 -75.1173 71 -75.1173 72 -75.1173 73 -74.9132 74 -74.9132 75 -74.9132 76 -74.9132 77 -75.2657 78 -75.2657 79 -75.2657 80 -75.2657 81 -75.1528 82 -75.1528 83 -75.1528 84 -75.1528 85 -75.0374 86 -75.0374 87 -38.7026 88 -38.7026 89 -39.0814 90 -39.0814 91 -37.9577 92 -37.9577 93 -38.8914 94 -38.8914 95 -38.2562 96 -38.2562 97 -38.2562 98 -38.2562 99 -38.5891 100 -38.5891 101 -38.5891 102 -38.5891 103 -38.3490 104 -38.3490 105 -38.3490 106 -38.3490 107 -38.5232 108 -38.5232 109 -38.5232 110 -38.5232 111 -39.0248 112 -39.0248 113 -39.0248 114 -39.0248 115 -38.6690 116 -38.6691 117 -38.6690 118 -38.6691 119 -38.6451 120 -38.6450 121 -38.6451 122 -38.6450 123 -38.5192 124 -38.5192 125 -38.5192 126 -38.5192 127 -38.5581 128 -38.5581 129 -38.7049 130 -38.7049 E-fermi : -0.2556 XC(G=0): -8.5234 alpha+bet : -7.6990 Fermi energy: -0.2556014886 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2728 2.00000 2 -28.2728 2.00000 3 -27.9418 2.00000 4 -27.9417 2.00000 5 -27.8215 2.00000 6 -27.8215 2.00000 7 -27.8147 2.00000 8 -27.8146 2.00000 9 -23.5514 2.00000 10 -23.5424 2.00000 11 -23.4899 2.00000 12 -23.4867 2.00000 13 -23.2984 2.00000 14 -23.2924 2.00000 15 -23.2362 2.00000 16 -23.2315 2.00000 17 -20.0557 2.00000 18 -20.0333 2.00000 19 -19.9687 2.00000 20 -19.9590 2.00000 21 -19.9239 2.00000 22 -19.9079 2.00000 23 -19.8881 2.00000 24 -19.8791 2.00000 25 -19.8239 2.00000 26 -19.8227 2.00000 27 -19.8178 2.00000 28 -19.8027 2.00000 29 -19.7211 2.00000 30 -19.7179 2.00000 31 -19.7102 2.00000 32 -19.7028 2.00000 33 -19.6910 2.00000 34 -19.6840 2.00000 35 -19.6685 2.00000 36 -19.6623 2.00000 37 -19.4073 2.00000 38 -19.3713 2.00000 39 -19.3469 2.00000 40 -19.3393 2.00000 41 -19.3255 2.00000 42 -19.3201 2.00000 43 -19.3171 2.00000 44 -19.3154 2.00000 45 -19.2962 2.00000 46 -19.2846 2.00000 47 -19.2051 2.00000 48 -19.2018 2.00000 49 -19.1878 2.00000 50 -19.1409 2.00000 51 -19.1403 2.00000 52 -19.1147 2.00000 53 -19.1108 2.00000 54 -19.1052 2.00000 55 -19.0537 2.00000 56 -19.0511 2.00000 57 -19.0478 2.00000 58 -19.0408 2.00000 59 -19.0085 2.00000 60 -18.9848 2.00000 61 -18.9481 2.00000 62 -18.9207 2.00000 63 -13.5554 2.00000 64 -13.5540 2.00000 65 -13.0018 2.00000 66 -12.9955 2.00000 67 -12.9603 2.00000 68 -12.9575 2.00000 69 -12.8534 2.00000 70 -12.8494 2.00000 71 -11.7750 2.00000 72 -11.7750 2.00000 73 -11.7728 2.00000 74 -11.7712 2.00000 75 -11.7458 2.00000 76 -11.7457 2.00000 77 -11.4729 2.00000 78 -11.4706 2.00000 79 -11.4422 2.00000 80 -11.4389 2.00000 81 -11.4320 2.00000 82 -11.4310 2.00000 83 -11.4005 2.00000 84 -11.3933 2.00000 85 -11.3656 2.00000 86 -11.3607 2.00000 87 -11.3363 2.00000 88 -11.3325 2.00000 89 -11.3073 2.00000 90 -11.3042 2.00000 91 -11.3036 2.00000 92 -11.3028 2.00000 93 -11.2910 2.00000 94 -11.2899 2.00000 95 -9.6082 2.00000 96 -9.4427 2.00000 97 -9.4111 2.00000 98 -9.2910 2.00000 99 -9.2406 2.00000 100 -9.0501 2.00000 101 -9.0406 2.00000 102 -8.8844 2.00000 103 -8.1032 2.00000 104 -7.9805 2.00000 105 -7.8797 2.00000 106 -7.8417 2.00000 107 -7.8386 2.00000 108 -7.8101 2.00000 109 -7.7900 2.00000 110 -7.7795 2.00000 111 -7.7240 2.00000 112 -7.6773 2.00000 113 -7.6578 2.00000 114 -7.6446 2.00000 115 -7.5955 2.00000 116 -7.5818 2.00000 117 -7.5606 2.00000 118 -7.5475 2.00000 119 -7.5071 2.00000 120 -7.4946 2.00000 121 -7.4562 2.00000 122 -7.3844 2.00000 123 -7.3406 2.00000 124 -7.2354 2.00000 125 -7.1542 2.00000 126 -7.1454 2.00000 127 -7.1067 2.00000 128 -7.0472 2.00000 129 -6.9338 2.00000 130 -6.9043 2.00000 131 -6.7994 2.00000 132 -6.7852 2.00000 133 -6.7476 2.00000 134 -6.7408 2.00000 135 -6.6994 2.00000 136 -6.6402 2.00000 137 -6.5708 2.00000 138 -6.5383 2.00000 139 -6.5183 2.00000 140 -6.4171 2.00000 141 -6.4093 2.00000 142 -6.3954 2.00000 143 -6.2649 2.00000 144 -6.2568 2.00000 145 -6.1226 2.00000 146 -6.1201 2.00000 147 -5.9309 2.00000 148 -5.8905 2.00000 149 -5.5040 2.00000 150 -5.4742 2.00000 151 -5.2992 2.00000 152 -5.2660 2.00000 153 -5.1048 2.00000 154 -5.0946 2.00000 155 -5.0612 2.00000 156 -4.9982 2.00000 157 -4.9763 2.00000 158 -4.8212 2.00000 159 -4.7183 2.00000 160 -4.6963 2.00000 161 -4.6769 2.00000 162 -4.5928 2.00000 163 -4.5604 2.00000 164 -4.5189 2.00000 165 -4.4978 2.00000 166 -4.4634 2.00000 167 -4.3176 2.00000 168 -4.3045 2.00000 169 -3.9241 2.00000 170 -3.8630 2.00000 171 -3.8369 2.00000 172 -3.7840 2.00000 173 -3.7650 2.00000 174 -3.7386 2.00000 175 -3.6599 2.00000 176 -3.6408 2.00000 177 -3.6029 2.00000 178 -3.6029 2.00000 179 -3.5553 2.00000 180 -3.5027 2.00000 181 -3.4375 2.00000 182 -3.4374 2.00000 183 -3.4234 2.00000 184 -3.3886 2.00000 185 -3.3396 2.00000 186 -3.3355 2.00000 187 -3.3053 2.00000 188 -3.2814 2.00000 189 -3.2798 2.00000 190 -3.2560 2.00000 191 -3.1873 2.00000 192 -3.1492 2.00000 193 -3.1206 2.00000 194 -3.0988 2.00000 195 -3.0741 2.00000 196 -3.0161 2.00000 197 -2.9907 2.00000 198 -2.9763 2.00000 199 -2.9672 2.00000 200 -2.9182 2.00000 201 -2.9039 2.00000 202 -2.8201 2.00000 203 -2.7838 2.00000 204 -2.7643 2.00000 205 -2.7577 2.00000 206 -2.7358 2.00000 207 -2.7071 2.00000 208 -2.6877 2.00000 209 -2.5746 2.00000 210 -2.5592 2.00000 211 -2.4503 2.00000 212 -2.4252 2.00000 213 -2.4085 2.00000 214 -2.4009 2.00000 215 -2.3410 2.00000 216 -2.2976 2.00000 217 -2.2884 2.00000 218 -2.2419 2.00000 219 -2.2238 2.00000 220 -2.1483 2.00000 221 -2.1027 2.00000 222 -2.0963 2.00000 223 -2.0743 2.00000 224 -1.9584 2.00000 225 -1.9541 2.00000 226 -1.9528 2.00000 227 -1.9373 2.00000 228 -1.9067 2.00000 229 -1.7147 2.00000 230 -1.7076 2.00000 231 -1.6871 2.00000 232 -1.6865 2.00000 233 -1.6482 2.00000 234 -1.6457 2.00000 235 -1.5495 2.00000 236 -1.5271 2.00000 237 -1.4354 2.00000 238 -1.4265 2.00000 239 -1.3902 2.00000 240 -1.3629 2.00000 241 -1.3346 2.00000 242 -1.3294 2.00000 243 -1.3237 2.00000 244 -1.3199 2.00000 245 -1.3089 2.00000 246 -1.2511 2.00000 247 -1.2475 2.00000 248 -1.2245 2.00000 249 -1.2222 2.00000 250 -1.1785 2.00000 251 -1.1666 2.00000 252 -1.1533 2.00000 253 -1.1256 2.00000 254 -1.1103 2.00000 255 -1.0999 2.00000 256 -1.0960 2.00000 257 -1.0788 2.00000 258 -1.0599 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0.038766 -0.003294 -0.001325 8.47474 2.16414 7.74816 0.038766 0.003294 -0.001325 10.52919 2.16414 1.57251 -0.038766 0.003294 0.001325 19.81126 2.13773 6.20515 0.032981 -0.015101 -0.000869 19.16114 2.13773 2.81978 -0.032981 -0.015101 0.000869 9.17690 5.84311 2.96765 -0.032981 0.015101 0.000869 9.82703 5.84311 6.35302 0.032981 0.015101 -0.000869 3.60996 2.99227 3.17633 0.021422 -0.004873 0.012175 15.39397 2.99227 6.14434 -0.021422 -0.004873 -0.012175 25.37820 4.98857 5.99646 -0.021422 0.004873 -0.012175 13.59420 4.98857 3.02846 0.021422 0.004873 0.012175 12.28147 0.00000 7.94227 -0.017929 0.000000 0.004974 6.72246 0.00000 1.37840 0.017929 0.000000 -0.004974 1.80301 0.00000 2.02828 -0.027280 0.000000 0.014859 17.20092 0.00000 7.29239 0.027280 0.000000 -0.014859 0.43689 0.00000 2.78373 -0.014629 0.000000 0.004045 18.56704 0.00000 6.53694 0.014629 0.000000 -0.004045 10.94297 0.00000 7.04365 -0.036313 0.000000 -0.042314 8.06096 0.00000 2.27702 0.036313 0.000000 0.042314 9.42299 0.00000 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2.00000 3.51627 -0.021624 0.019359 -0.016495 8.50810 5.98084 3.66414 -0.021624 -0.019359 -0.016495 10.49583 5.98084 5.65653 0.021624 -0.019359 0.016495 20.13795 1.66608 7.01322 -0.002337 0.042113 -0.049635 18.83444 1.66608 2.01170 0.002337 0.042113 0.049635 8.85021 6.31476 2.15957 0.002337 -0.042113 0.049635 10.15372 6.31476 7.16110 -0.002337 -0.042113 -0.049635 3.70357 2.01240 3.07726 -0.002769 0.004396 0.004759 15.30036 2.01240 6.24341 0.002769 0.004396 -0.004759 25.28460 5.96844 6.09554 0.002769 -0.004396 -0.004759 13.68780 5.96844 2.92939 -0.002769 -0.004396 0.004759 22.73331 3.20303 2.41906 -0.010817 0.006814 -0.009416 16.23908 3.20303 6.60586 0.010817 0.006814 0.009416 6.25485 4.77781 6.75374 0.010817 -0.006814 0.009416 12.74908 4.77781 2.56693 -0.010817 -0.006814 -0.009416 13.22977 0.00000 7.65233 0.010886 0.000000 -0.029090 5.77416 0.00000 1.66834 -0.010886 0.000000 0.029090 12.25518 0.00000 8.92238 -0.001647 0.000000 0.011963 6.74876 0.00000 0.39829 0.001647 0.000000 -0.011963 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7861962480 eV energy without entropy= -689.7861962480 energy(sigma->0) = -689.78619625 d Force = 0.7415375E-03[ 0.960E-04, 0.139E-02] d Energy = 0.7048258E-03 0.367E-04 d Force =-0.2265316E+00[-0.231E+00,-0.222E+00] d Ewald = 0.1624789E+01-0.185E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.7237691E-02 (-0.3078317E-01) number of electron 559.9999996 magnetization augmentation part 35.0965744 magnetization free energy = -0.677481173022E+03 energy without entropy= -0.677481173022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9455108E-04 (-0.7854133E-03) number of electron 559.9999996 magnetization augmentation part 35.0855523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 1.1041 free energy = -0.677481267573E+03 energy without entropy= -0.677481267573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1238853E-03 (-0.4326711E-04) number of electron 559.9999996 magnetization augmentation part 35.0830121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 1.2421 1.3458 free energy = -0.677481143688E+03 energy without entropy= -0.677481143688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3286397E-04 (-0.8364428E-05) number of electron 559.9999996 magnetization augmentation part 35.0830121 magnetization free energy = -0.677481110824E+03 energy without entropy= -0.677481110824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5653 2 -35.5653 3 -35.2125 4 -35.2125 5 -35.0953 6 -35.0953 7 -35.0953 8 -35.0953 9 -39.1193 10 -39.1907 11 -39.0710 12 -39.0710 13 -39.0938 14 -39.0938 15 -39.0938 16 -39.0938 17 -95.1429 18 -95.1429 19 -95.1429 20 -95.1429 21 -94.8926 22 -94.8927 23 -94.8926 24 -94.8927 25 -93.9007 26 -93.9007 27 -93.4013 28 -93.4013 29 -93.2452 30 -93.2452 31 -93.2452 32 -93.2452 33 -74.4574 34 -74.4574 35 -74.4574 36 -74.4574 37 -74.6356 38 -74.6356 39 -74.6356 40 -74.6356 41 -74.6337 42 -74.6337 43 -74.6337 44 -74.6337 45 -74.8152 46 -74.8152 47 -74.8152 48 -74.8152 49 -74.6540 50 -74.6540 51 -74.6540 52 -74.6540 53 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alpha+bet : -7.6964 Fermi energy: -0.2633240338 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2807 2.00000 2 -28.2807 2.00000 3 -27.9442 2.00000 4 -27.9442 2.00000 5 -27.8233 2.00000 6 -27.8232 2.00000 7 -27.8165 2.00000 8 -27.8164 2.00000 9 -23.5509 2.00000 10 -23.5419 2.00000 11 -23.4895 2.00000 12 -23.4862 2.00000 13 -23.3014 2.00000 14 -23.2954 2.00000 15 -23.2391 2.00000 16 -23.2345 2.00000 17 -20.0591 2.00000 18 -20.0369 2.00000 19 -19.9741 2.00000 20 -19.9638 2.00000 21 -19.9274 2.00000 22 -19.9112 2.00000 23 -19.8916 2.00000 24 -19.8819 2.00000 25 -19.8259 2.00000 26 -19.8246 2.00000 27 -19.8199 2.00000 28 -19.8046 2.00000 29 -19.7259 2.00000 30 -19.7232 2.00000 31 -19.7141 2.00000 32 -19.7043 2.00000 33 -19.6930 2.00000 34 -19.6900 2.00000 35 -19.6728 2.00000 36 -19.6666 2.00000 37 -19.4117 2.00000 38 -19.3694 2.00000 39 -19.3437 2.00000 40 -19.3372 2.00000 41 -19.3227 2.00000 42 -19.3214 2.00000 43 -19.3150 2.00000 44 -19.3121 2.00000 45 -19.2871 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7.1084 0.00000 297 7.1363 0.00000 298 7.2228 0.00000 299 7.3169 0.00000 300 7.4033 0.00000 301 7.4545 0.00000 302 7.4978 0.00000 303 7.5603 0.00000 304 7.5603 0.00000 305 7.5614 0.00000 306 7.5654 0.00000 307 7.5992 0.00000 308 7.7004 0.00000 309 7.7055 0.00000 310 7.7547 0.00000 311 7.7928 0.00000 312 7.7982 0.00000 313 7.8340 0.00000 314 7.9135 0.00000 315 7.9415 0.00000 316 7.9415 0.00000 317 7.9541 0.00000 318 7.9604 0.00000 319 7.9832 0.00000 320 8.0207 0.00000 321 8.0560 0.00000 322 8.0657 0.00000 323 8.1069 0.00000 324 8.1642 0.00000 325 8.2166 0.00000 326 8.2368 0.00000 327 8.2382 0.00000 328 8.2930 0.00000 329 8.3613 0.00000 330 8.3895 0.00000 331 8.4144 0.00000 332 8.4429 0.00000 333 8.4775 0.00000 334 8.4874 0.00000 335 8.4993 0.00000 336 8.5100 0.00000 337 8.5726 0.00000 338 8.5788 0.00000 339 8.6576 0.00000 340 8.6687 0.00000 341 8.6935 0.00000 342 8.7143 0.00000 343 8.7374 0.00000 344 8.7509 0.00000 345 8.7803 0.00000 346 8.8374 0.00000 347 8.8376 0.00000 348 8.8732 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0.000696 -0.002510 18.22806 6.25309 6.74608 0.032222 0.000696 0.002510 8.24418 1.72985 6.89304 0.032222 -0.000696 0.002510 10.75997 1.72985 2.43036 -0.032222 -0.000696 -0.002510 20.48125 2.00109 5.51144 0.017268 0.022425 0.013721 18.49066 2.00109 3.51804 -0.017268 0.022425 -0.013721 8.50678 5.98185 3.66500 -0.017268 -0.022425 -0.013721 10.49737 5.98185 5.65840 0.017268 -0.022425 0.013721 20.13841 1.66755 7.01471 -0.001507 0.031606 -0.034017 18.83349 1.66755 2.01477 0.001507 0.031606 0.034017 8.84961 6.31539 2.16173 0.001507 -0.031606 0.034017 10.15454 6.31539 7.16167 -0.001507 -0.031606 -0.034017 3.70369 2.01316 3.07818 -0.003868 -0.006220 0.002815 15.30045 2.01316 6.24522 0.003868 -0.006220 -0.002815 25.28433 5.96978 6.09826 0.003868 0.006220 -0.002815 13.68757 5.96978 2.93121 -0.003868 0.006220 0.002815 22.73286 3.20410 2.42141 -0.000771 0.001778 -0.005883 16.23904 3.20410 6.60807 0.000771 0.001778 0.005883 6.25516 4.77884 6.75503 0.000771 -0.001778 0.005883 12.74899 4.77884 2.56837 -0.000771 -0.001778 -0.005883 13.23001 0.00000 7.65310 -0.000762 0.000000 -0.014727 5.77414 0.00000 1.67030 0.000762 0.000000 0.014727 12.25532 0.00000 8.92479 0.006334 0.000000 0.008765 6.74883 0.00000 0.39861 -0.006334 0.000000 -0.008765 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7886721314 eV energy without entropy= -689.7886721314 energy(sigma->0) = -689.78867213 d Force = 0.2375873E-02[ 0.143E-02, 0.332E-02] d Energy = 0.2475883E-02-0.100E-03 d Force =-0.1621098E+01[-0.162E+01,-0.162E+01] d Ewald =-0.4270579E+01 0.265E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002476 1 .order -0.002471 -0.003382 -0.001559 (g-gl).g = 0.941E-02 g.g = 0.925E-02 gl.gl = 0.800E-02 g(Force) = 0.923E-02 g(Stress)= 0.209E-04 ortho =-0.161E-03 gamma = 1.17718 trial = 0.37315 opt step = 0.69229 (harmonic = 0.69229) maximal distance =0.00254898 next E = -689.789334 (d E = -0.00314) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4787069E-02 (-0.2233744E-01) number of electron 559.9999996 magnetization augmentation part 35.0930904 magnetization free energy = -0.677485930756E+03 energy without entropy= -0.677485930756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2033459E-04 (-0.5615632E-03) number of electron 559.9999996 magnetization augmentation part 35.0841919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 1.1286 free energy = -0.677485951091E+03 energy without entropy= -0.677485951091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9208317E-04 (-0.3547045E-04) number of electron 559.9999996 magnetization augmentation part 35.0841919 magnetization free energy = -0.677485859008E+03 energy without entropy= -0.677485859008E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5720 2 -35.5720 3 -35.2145 4 -35.2145 5 -35.0967 6 -35.0967 7 -35.0967 8 -35.0967 9 -39.1259 10 -39.1941 11 -39.0756 12 -39.0756 13 -39.0974 14 -39.0973 15 -39.0974 16 -39.0973 17 -95.1471 18 -95.1471 19 -95.1471 20 -95.1471 21 -94.8939 22 -94.8939 23 -94.8939 24 -94.8939 25 -93.9019 26 -93.9019 27 -93.4031 28 -93.4031 29 -93.2477 30 -93.2477 31 -93.2477 32 -93.2477 33 -74.4631 34 -74.4631 35 -74.4631 36 -74.4631 37 -74.6396 38 -74.6397 39 -74.6396 40 -74.6397 41 -74.6220 42 -74.6220 43 -74.6220 44 -74.6220 45 -74.8300 46 -74.8300 47 -74.8300 48 -74.8300 49 -74.6549 50 -74.6549 51 -74.6549 52 -74.6549 53 -74.5383 54 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0.188E-09 0.158E-09 -.548E-09 -.259E-12 -.357E-12 0.540E-12 0.355E-13 -.151E-13 -.124E-13 -.421E-10 -.308E-10 0.133E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48438 0.00000 3.86189 -0.011843 0.000000 -0.006963 5.51995 0.00000 5.46384 0.011843 0.000000 0.006963 2.88518 0.00000 8.83111 0.001268 0.000000 0.027792 16.11915 0.00000 0.49462 -0.001268 0.000000 -0.027792 23.07084 4.89463 7.74732 -0.002884 0.011903 -0.015295 15.90064 4.89463 1.28605 0.002884 0.011903 0.015295 5.91707 3.09010 1.43223 0.002884 -0.011903 0.015295 13.08727 3.09010 7.89350 -0.002884 -0.011903 -0.015295 9.50217 0.00000 4.66287 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51038 3.99237 4.73596 0.000000 0.000000 -0.000000 14.49395 3.99237 4.58978 0.000000 0.000000 -0.000000 19.76609 4.00023 2.09847 -0.003768 -0.001559 -0.001787 19.20540 4.00023 6.93490 0.003768 -0.001559 0.001787 9.22182 3.98451 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-0.002893 5.77412 0.00000 1.67198 0.009208 0.000000 0.002893 12.25543 0.00000 8.92686 0.012907 0.000000 0.006909 6.74890 0.00000 0.39888 -0.012907 0.000000 -0.006909 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7893249793 eV energy without entropy= -689.7893249793 energy(sigma->0) = -689.78932498 d Force = 0.5462173E-03[-0.130E-03, 0.122E-02] d Energy = 0.6528479E-03-0.107E-03 d Force =-0.1386878E+01[-0.139E+01,-0.139E+01] d Ewald =-0.3651216E+01 0.226E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5983810E-02 (-0.2785497E-01) number of electron 559.9999997 magnetization augmentation part 35.0944791 magnetization free energy = -0.677491934901E+03 energy without entropy= -0.677491934901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1089705E-03 (-0.7364118E-03) number of electron 559.9999997 magnetization augmentation part 35.0860610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 0.9635 free energy = -0.677492043871E+03 energy without entropy= -0.677492043871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1207276E-03 (-0.3390631E-04) number of electron 559.9999997 magnetization augmentation part 35.0843558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 1.1301 1.6444 free energy = -0.677491923144E+03 energy without entropy= -0.677491923144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total 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0.504E-03 -.566E-07 -.566E-03 ----------------------------------------------------------------------------------------------- -.121E-09 0.651E-11 0.456E-09 -.215E-12 -.284E-12 0.142E-12 -.124E-13 0.286E-13 0.533E-14 0.344E-10 0.150E-10 -.844E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48316 0.00000 3.86306 -0.012230 -0.000000 -0.007004 5.52082 0.00000 5.46511 0.012230 -0.000000 0.007004 2.88585 0.00000 8.83333 0.002195 -0.000000 0.027661 16.11813 0.00000 0.49484 -0.002195 -0.000000 -0.027661 23.06999 4.89655 7.74907 -0.003474 0.012124 -0.013400 15.89985 4.89655 1.28854 0.003474 0.012124 0.013400 5.91692 3.09025 1.43382 0.003474 -0.012124 0.013400 13.08706 3.09025 7.89435 -0.003474 -0.012124 -0.013400 9.50199 0.00000 4.66408 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51053 3.99340 4.73673 0.000000 -0.000000 0.000000 14.49345 3.99340 4.59144 0.000000 -0.000000 0.000000 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0.003121 -0.002975 13.53866 1.79204 1.09688 -0.005525 0.003121 0.002975 20.48003 3.86653 8.52375 -0.011153 -0.027569 0.005926 18.48981 3.86653 0.51386 0.011153 -0.027569 -0.005926 8.50688 4.12027 0.65914 0.011153 0.027569 -0.005926 10.49710 4.12027 8.66903 -0.011153 0.027569 0.005926 21.00320 4.14068 3.75871 -0.020226 0.039725 -0.005412 17.96664 4.14068 5.27890 0.020226 0.039725 0.005412 7.98371 3.84612 5.42418 0.020226 -0.039725 0.005412 11.02027 3.84612 3.90399 -0.020226 -0.039725 -0.005412 20.80036 5.04946 5.99966 -0.010885 0.007166 -0.023568 18.16948 5.04946 3.03795 0.010885 0.007166 0.023568 8.18655 2.93734 3.18323 0.010885 -0.007166 0.023568 10.81743 2.93734 6.14494 -0.010885 -0.007166 -0.023568 20.94986 6.56108 4.07493 0.016288 -0.030598 -0.006837 18.01998 6.56108 4.96268 -0.016288 -0.030598 0.006837 8.03705 1.42572 5.10796 -0.016288 0.030598 0.006837 10.96693 1.42572 4.22021 0.016288 0.030598 -0.006837 20.39986 1.45219 8.81574 0.000766 0.012058 0.000066 18.56997 1.45219 0.22187 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0.004528 -0.002861 0.005327 20.74034 6.25573 2.28612 -0.044494 0.004293 0.009520 18.22949 6.25573 6.75149 0.044494 0.004293 -0.009520 8.24657 1.73107 6.89677 0.044494 -0.004293 -0.009520 10.75741 1.73107 2.43140 -0.044494 -0.004293 0.009520 20.48279 2.00338 5.51653 0.031396 0.021725 -0.011820 18.48704 2.00338 3.52108 -0.031396 0.021725 0.011820 8.50411 5.98342 3.66636 -0.031396 -0.021725 0.011820 10.49987 5.98342 5.66181 0.031396 -0.021725 -0.011820 20.13857 1.67042 7.01713 0.006392 0.005819 0.003546 18.83127 1.67042 2.02048 -0.006392 0.005819 -0.003546 8.84834 6.31638 2.16576 -0.006392 -0.005819 -0.003546 10.15564 6.31638 7.16241 0.006392 -0.005819 0.003546 3.70375 2.01430 3.07975 -0.006033 0.001587 0.003381 15.30023 2.01430 6.24842 0.006033 0.001587 -0.003381 25.28316 5.97250 6.10314 0.006033 -0.001587 -0.003381 13.68668 5.97250 2.93447 -0.006033 -0.001587 0.003381 22.73145 3.20600 2.42562 0.014725 -0.004172 0.000983 16.23838 3.20600 6.61199 -0.014725 -0.004172 -0.000983 6.25545 4.78080 6.75727 -0.014725 0.004172 -0.000983 12.74853 4.78080 2.57090 0.014725 0.004172 0.000983 13.22992 0.00000 7.65448 -0.019206 -0.000000 0.006071 5.77406 0.00000 1.67369 0.019206 -0.000000 -0.006071 12.25544 0.00000 8.92904 0.016846 -0.000000 -0.014950 6.74854 0.00000 0.39913 -0.016846 -0.000000 0.014950 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7915118980 eV energy without entropy= -689.7915118980 energy(sigma->0) = -689.79151190 d Force = 0.2113811E-02[ 0.156E-02, 0.266E-02] d Energy = 0.2186919E-02-0.731E-04 d Force =-0.3270804E+01[-0.327E+01,-0.327E+01] d Ewald =-0.5524914E+01 0.225E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002187 1 .order -0.002201 -0.002799 -0.001603 (g-gl).g = 0.905E-02 g.g = 0.905E-02 gl.gl = 0.925E-02 g(Force) = 0.895E-02 g(Stress)= 0.102E-03 ortho =-0.707E-04 gamma = 0.97769 trial = 0.31156 opt step = 0.72945 (harmonic = 0.72945) maximal distance =0.00386508 next E = -689.792601 (d E = -0.00328) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.6182793E-02 (-0.5021607E-01) number of electron 559.9999998 magnetization augmentation part 35.1007778 magnetization free energy = -0.677498105936E+03 energy without entropy= -0.677498105936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2818656E-03 (-0.1344217E-02) number of electron 559.9999998 magnetization augmentation part 35.0891971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 0.9735 free energy = -0.677498387802E+03 energy without entropy= -0.677498387802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2007413E-03 (-0.5670395E-04) number of electron 559.9999998 magnetization augmentation part 35.0870219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 1.1065 1.7010 free energy = -0.677498187061E+03 energy without entropy= -0.677498187061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5916961E-04 (-0.2104620E-04) number of electron 559.9999998 magnetization augmentation part 35.0870219 magnetization free energy = -0.677498127891E+03 energy without entropy= -0.677498127891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5790 2 -35.5790 3 -35.2175 4 -35.2175 5 -35.1003 6 -35.1003 7 -35.1003 8 -35.1003 9 -39.1354 10 -39.2026 11 -39.0822 12 -39.0822 13 -39.1079 14 -39.1079 15 -39.1079 16 -39.1079 17 -95.1434 18 -95.1434 19 -95.1434 20 -95.1434 21 -94.8963 22 -94.8963 23 -94.8963 24 -94.8963 25 -93.9039 26 -93.9039 27 -93.4037 28 -93.4037 29 -93.2477 30 -93.2477 31 -93.2477 32 -93.2477 33 -74.4658 34 -74.4658 35 -74.4658 36 -74.4658 37 -74.6346 38 -74.6346 39 -74.6346 40 -74.6346 41 -74.6413 42 -74.6413 43 -74.6413 44 -74.6413 45 -74.8288 46 -74.8287 47 -74.8288 48 -74.8287 49 -74.6556 50 -74.6556 51 -74.6556 52 -74.6556 53 -74.5356 54 -74.5356 55 -74.5356 56 -74.5356 57 -74.7161 58 -74.7160 59 -74.7161 60 -74.7160 61 -74.2209 62 -74.2209 63 -74.2209 64 -74.2209 65 -75.1923 66 -75.1923 67 -74.8559 68 -74.8559 69 -75.1349 70 -75.1349 71 -75.1349 72 -75.1349 73 -74.9291 74 -74.9290 75 -74.9291 76 -74.9290 77 -75.2857 78 -75.2857 79 -75.2857 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0.39948 -0.021898 -0.000000 0.043144 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7926014700 eV energy without entropy= -689.7926014700 energy(sigma->0) = -689.79260147 d Force = 0.1038664E-02[-0.191E-04, 0.210E-02] d Energy = 0.1089572E-02-0.509E-04 d Force =-0.4399543E+01[-0.441E+01,-0.439E+01] d Ewald =-0.7422222E+01 0.302E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6502841E-02 (-0.3093380E-01) number of electron 559.9999999 magnetization augmentation part 35.0971090 magnetization free energy = -0.677504689901E+03 energy without entropy= -0.677504689901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1897458E-03 (-0.7440135E-03) number of electron 559.9999999 magnetization augmentation part 35.0871889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0342 1.0342 free energy = -0.677504879647E+03 energy without entropy= -0.677504879647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.9694872E-04 (-0.2877570E-04) number of electron 559.9999999 magnetization augmentation part 35.0871889 magnetization free energy = -0.677504782699E+03 energy without entropy= -0.677504782699E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5830 2 -35.5830 3 -35.2219 4 -35.2219 5 -35.1048 6 -35.1048 7 -35.1048 8 -35.1048 9 -39.1366 10 -39.2081 11 -39.0861 12 -39.0861 13 -39.1114 14 -39.1114 15 -39.1114 16 -39.1114 17 -95.1482 18 -95.1482 19 -95.1482 20 -95.1482 21 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2.20306 0.00000 5.71230 0.009600 0.000000 0.024009 16.80076 0.00000 3.62172 -0.009600 0.000000 -0.024009 23.51897 6.19766 0.95655 -0.006767 0.000537 0.001099 15.44852 6.19766 8.09083 0.006767 0.000537 -0.001099 5.46668 1.79377 8.23415 0.006767 -0.000537 -0.001099 13.53714 1.79377 1.09987 -0.006767 -0.000537 0.001099 20.47922 3.86705 8.52999 0.002090 -0.042596 0.025585 18.48827 3.86705 0.51739 -0.002090 -0.042596 -0.025585 8.50644 4.12438 0.66071 -0.002090 0.042596 -0.025585 10.49738 4.12438 8.67331 0.002090 0.042596 0.025585 21.00143 4.14456 3.76363 -0.043721 0.000979 -0.025363 17.96606 4.14456 5.28375 0.043721 0.000979 0.025363 7.98423 3.84686 5.42707 0.043721 -0.000979 0.025363 11.01959 3.84686 3.90695 -0.043721 -0.000979 -0.025363 20.79937 5.05379 6.00413 -0.043616 -0.017740 0.043419 18.16813 5.05379 3.04326 0.043616 -0.017740 -0.043419 8.18629 2.93764 3.18657 0.043616 0.017740 -0.043419 10.81753 2.93764 6.14744 -0.043616 0.017740 0.043419 20.94743 6.56324 4.08057 0.009678 -0.003040 -0.015608 18.02006 6.56324 4.96681 -0.009678 -0.003040 0.015608 8.03823 1.42818 5.11013 -0.009678 0.003040 0.015608 10.96559 1.42818 4.22389 0.009678 0.003040 -0.015608 20.40001 1.45314 8.82353 0.013027 0.019127 0.008658 18.56749 1.45314 0.22386 -0.013027 0.019127 -0.008658 8.58565 6.53828 0.36718 -0.013027 -0.019127 -0.008658 10.41817 6.53828 8.96684 0.013027 -0.019127 0.008658 21.35239 2.95401 1.15927 -0.023410 0.015906 -0.010967 17.61511 2.95401 7.88811 0.023410 0.015906 0.010967 7.63327 5.03742 8.03143 0.023410 -0.015906 0.010967 11.37055 5.03742 1.30259 -0.023410 -0.015906 -0.010967 22.87708 5.32248 4.78563 0.029262 0.021310 -0.015014 16.09041 5.32248 4.26175 -0.029262 0.021310 0.015014 6.10858 2.66895 4.40507 -0.029262 -0.021310 0.015014 12.89524 2.66895 4.92895 0.029262 -0.021310 -0.015014 3.39396 2.67676 0.09243 0.016972 0.001044 -0.018640 15.60986 2.67676 9.24159 -0.016972 0.001044 0.018640 25.59170 5.31467 9.09827 -0.016972 -0.001044 0.018640 13.37579 5.31467 -0.05089 0.016972 -0.001044 -0.018640 0.82439 0.00000 1.90150 -0.041170 0.000000 0.001860 18.17943 0.00000 7.43252 0.041170 0.000000 -0.001860 10.02960 0.00000 6.62817 -0.025026 0.000000 0.008225 8.97422 0.00000 2.70585 0.025026 0.000000 -0.008225 3.64374 2.70951 6.10008 -0.013727 0.012871 -0.012186 15.36008 2.70951 3.23394 0.013727 0.012871 0.012186 25.34192 5.28192 3.09062 0.013727 -0.012871 0.012186 13.62558 5.28192 5.95676 -0.013727 -0.012871 -0.012186 20.50530 5.82356 1.43269 0.018606 0.001961 0.002188 18.46220 5.82356 7.61470 -0.018606 0.001961 -0.002188 8.48036 2.16787 7.75801 -0.018606 -0.001961 -0.002188 10.52346 2.16787 1.57601 0.018606 -0.001961 0.002188 19.81157 2.14204 6.21324 0.007084 0.030969 -0.015016 19.15592 2.14204 2.83415 -0.007084 0.030969 0.015016 9.17409 5.84939 2.97746 -0.007084 -0.030969 0.015016 9.82973 5.84939 6.35655 0.007084 -0.030969 -0.015016 3.61165 2.99608 3.18040 -0.000941 -0.009807 0.000735 15.39217 2.99608 6.15362 0.000941 -0.009807 -0.000735 25.37401 4.99535 6.01030 0.000941 0.009807 -0.000735 13.59349 4.99535 3.03709 -0.000941 0.009807 0.000735 12.28165 0.00000 7.95272 -0.011605 0.000000 -0.010593 6.72217 0.00000 1.38130 0.011605 0.000000 0.010593 1.79971 0.00000 2.03448 -0.014588 0.000000 0.025862 17.20411 0.00000 7.29954 0.014588 0.000000 -0.025862 0.43300 0.00000 2.79067 -0.011542 0.000000 0.011227 18.57082 0.00000 6.54335 0.011542 0.000000 -0.011227 10.93789 0.00000 7.04408 0.029483 0.000000 -0.011467 8.06593 0.00000 2.28994 -0.029483 0.000000 0.011467 9.42430 0.00000 7.38785 -0.020068 0.000000 -0.001037 9.57953 0.00000 1.94617 0.020068 0.000000 0.001037 4.24616 2.40347 6.84408 0.027080 0.002314 0.029083 14.75766 2.40347 2.48994 -0.027080 0.002314 -0.029083 24.73950 5.58795 2.34662 -0.027080 -0.002314 -0.029083 14.22799 5.58795 6.70076 0.027080 -0.002314 0.029083 3.09804 1.91936 5.85469 -0.012290 -0.012435 0.000148 15.90578 1.91936 3.47933 0.012290 -0.012435 -0.000148 25.88762 6.07207 3.33601 0.012290 0.012435 -0.000148 13.07987 6.07207 5.71138 -0.012290 0.012435 0.000148 21.37472 5.76328 0.96834 0.005707 -0.004408 -0.006749 17.59277 5.76328 8.07905 -0.005707 -0.004408 0.006749 7.61094 2.22815 8.22237 -0.005707 0.004408 0.006749 11.39288 2.22815 1.11165 0.005707 0.004408 -0.006749 20.73501 6.25907 2.28975 -0.051760 0.003378 0.016826 18.23249 6.25907 6.75764 0.051760 0.003378 -0.016826 8.25065 1.73236 6.90095 0.051760 -0.003378 -0.016826 10.75317 1.73236 2.43306 -0.051760 -0.003378 0.016826 20.48550 2.00669 5.52221 0.034170 0.021995 -0.026514 18.48199 2.00669 3.52517 -0.034170 0.021995 0.026514 8.50015 5.98474 3.66849 -0.034170 -0.021995 0.026514 10.50367 5.98474 5.66553 0.034170 -0.021995 -0.026514 20.13895 1.67384 7.02043 0.007235 -0.008607 0.022640 18.82854 1.67384 2.02696 -0.007235 -0.008607 -0.022640 8.84670 6.31758 2.17027 -0.007235 0.008607 -0.022640 10.15712 6.31758 7.16374 0.007235 0.008607 0.022640 3.70364 2.01572 3.08177 -0.006410 0.017157 0.006980 15.30018 2.01572 6.25225 0.006410 0.017157 -0.006980 25.28202 5.97570 6.10893 0.006410 -0.017157 -0.006980 13.68548 5.97570 2.93845 -0.006410 -0.017157 0.006980 22.73030 3.20811 2.43065 0.019736 -0.004087 0.004739 16.23720 3.20811 6.61673 -0.019736 -0.004087 -0.004739 6.25536 4.78332 6.76005 -0.019736 0.004087 -0.004739 12.74846 4.78332 2.57397 0.019736 0.004087 0.004739 13.22925 0.00000 7.65663 -0.026785 0.000000 0.018776 5.77458 0.00000 1.67739 0.026785 0.000000 -0.018776 12.25616 0.00000 8.93375 0.021176 0.000000 -0.035832 6.74766 0.00000 0.40027 -0.021176 0.000000 0.035832 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7949831083 eV energy without entropy= -689.7949831083 energy(sigma->0) = -689.79498311 d Force = 0.2344577E-02[ 0.201E-02, 0.268E-02] d Energy = 0.2381638E-02-0.371E-04 d Force =-0.1590553E+01[-0.159E+01,-0.159E+01] d Ewald =-0.4178707E+01 0.259E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002382 1 .order -0.002386 -0.002697 -0.002075 (g-gl).g = 0.929E-02 g.g = 0.960E-02 gl.gl = 0.905E-02 g(Force) = 0.947E-02 g(Stress)= 0.133E-03 ortho =-0.124E-03 gamma = 1.02665 trial = 0.28469 opt step = 1.13877 (harmonic = 1.23303) maximal distance =0.00801773 next E = -689.798443 (d E = -0.00584) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1490847E-01 (-0.2774905E+00) number of electron 560.0000002 magnetization augmentation part 35.1114343 magnetization free energy = -0.677519788113E+03 energy without entropy= -0.677519788113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1508197E-02 (-0.6551090E-02) number of electron 560.0000002 magnetization augmentation part 35.0813846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0545 1.0545 free energy = -0.677521296310E+03 energy without entropy= -0.677521296310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.9114756E-03 (-0.2867420E-03) number of electron 560.0000002 magnetization augmentation part 35.0740717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 1.0234 1.6592 free energy = -0.677520384834E+03 energy without entropy= -0.677520384834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.1865127E-03 (-0.1028346E-03) number of electron 560.0000002 magnetization augmentation part 35.0796585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 2.0264 1.0180 1.0180 free energy = -0.677520198322E+03 energy without entropy= -0.677520198322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2250413E-04 (-0.1221383E-04) number of electron 560.0000002 magnetization augmentation part 35.0796585 magnetization free energy = -0.677520175818E+03 energy without entropy= -0.677520175818E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5867 2 -35.5867 3 -35.2267 4 -35.2267 5 -35.1103 6 -35.1103 7 -35.1103 8 -35.1103 9 -39.1333 10 -39.2273 11 -39.0998 12 -39.0998 13 -39.1202 14 -39.1202 15 -39.1202 16 -39.1202 17 -95.1470 18 -95.1470 19 -95.1470 20 -95.1470 21 -94.9048 22 -94.9048 23 -94.9048 24 -94.9048 25 -93.9104 26 -93.9104 27 -93.4131 28 -93.4131 29 -93.2546 30 -93.2546 31 -93.2546 32 -93.2546 33 -74.4615 34 -74.4615 35 -74.4615 36 -74.4615 37 -74.6532 38 -74.6532 39 -74.6532 40 -74.6532 41 -74.6459 42 -74.6459 43 -74.6459 44 -74.6459 45 -74.8090 46 -74.8090 47 -74.8090 48 -74.8090 49 -74.6625 50 -74.6625 51 -74.6625 52 -74.6625 53 -74.5505 54 -74.5505 55 -74.5505 56 -74.5505 57 -74.7253 58 -74.7253 59 -74.7253 60 -74.7253 61 -74.2262 62 -74.2262 63 -74.2262 64 -74.2262 65 -75.1959 66 -75.1959 67 -74.8763 68 -74.8763 69 -75.1415 70 -75.1415 71 -75.1415 72 -75.1415 73 -74.9325 74 -74.9325 75 -74.9325 76 -74.9325 77 -75.2937 78 -75.2937 79 -75.2937 80 -75.2937 81 -75.1737 82 -75.1737 83 -75.1737 84 -75.1737 85 -75.0408 86 -75.0408 87 -38.6954 88 -38.6954 89 -39.0791 90 -39.0791 91 -38.0236 92 -38.0236 93 -38.9345 94 -38.9345 95 -38.2859 96 -38.2859 97 -38.2859 98 -38.2859 99 -38.6191 100 -38.6191 101 -38.6191 102 -38.6191 103 -38.3580 104 -38.3580 105 -38.3580 106 -38.3580 107 -38.5505 108 -38.5504 109 -38.5505 110 -38.5504 111 -39.0343 112 -39.0343 113 -39.0343 114 -39.0343 115 -38.7055 116 -38.7056 117 -38.7055 118 -38.7056 119 -38.6682 120 -38.6682 121 -38.6682 122 -38.6682 123 -38.5302 124 -38.5303 125 -38.5302 126 -38.5303 127 -38.5600 128 -38.5600 129 -38.7107 130 -38.7107 E-fermi : -0.1636 XC(G=0): -8.5115 alpha+bet : -7.6792 Fermi energy: -0.1635633337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3018 2.00000 2 -28.3018 2.00000 3 -27.9582 2.00000 4 -27.9582 2.00000 5 -27.8379 2.00000 6 -27.8378 2.00000 7 -27.8315 2.00000 8 -27.8314 2.00000 9 -23.5830 2.00000 10 -23.5743 2.00000 11 -23.5212 2.00000 12 -23.5183 2.00000 13 -23.2877 2.00000 14 -23.2818 2.00000 15 -23.2256 2.00000 16 -23.2210 2.00000 17 -20.0695 2.00000 18 -20.0483 2.00000 19 -19.9947 2.00000 20 -19.9828 2.00000 21 -19.9458 2.00000 22 -19.9303 2.00000 23 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9.10732 0.061022 0.003841 0.000403 13.37767 5.31689 -0.04766 -0.061022 0.003841 -0.000403 0.82102 0.00000 1.90532 0.004051 0.000000 0.037997 18.18375 0.00000 7.43644 -0.004051 0.000000 -0.037997 10.02686 0.00000 6.63034 -0.012138 0.000000 0.108332 8.97792 0.00000 2.71142 0.012138 0.000000 -0.108332 3.64474 2.71109 6.10290 0.007205 0.001439 0.019685 15.36003 2.71109 3.23886 -0.007205 0.001439 -0.019685 25.34120 5.28592 3.09781 -0.007205 -0.001439 -0.019685 13.62590 5.28592 5.96185 0.007205 -0.001439 0.019685 20.50317 5.82711 1.43647 0.001079 0.005486 0.026228 18.46393 5.82711 7.62320 -0.001079 0.005486 -0.026228 8.48276 2.16990 7.76424 -0.001079 -0.005486 -0.026228 10.52201 2.16990 1.57752 0.001079 -0.005486 0.026228 19.81261 2.14582 6.21720 0.097761 -0.018094 -0.005790 19.15448 2.14582 2.84247 -0.097761 -0.018094 0.005790 9.17332 5.85119 2.98352 -0.097761 0.018094 0.005790 9.83145 5.85119 6.35824 0.097761 0.018094 -0.005790 3.61270 2.99802 3.18296 0.008510 0.004987 0.009311 15.39207 2.99802 6.15880 -0.008510 0.004987 -0.009311 25.37323 4.99899 6.01775 -0.008510 -0.004987 -0.009311 13.59387 4.99899 3.04191 0.008510 -0.004987 0.009311 12.28193 0.00000 7.95849 -0.026966 0.000000 -0.041115 6.72284 0.00000 1.38327 0.026966 0.000000 0.041115 1.79761 0.00000 2.03919 -0.069038 0.000000 0.014119 17.20716 0.00000 7.30258 0.069038 0.000000 -0.014119 0.43024 0.00000 2.79573 -0.002447 0.000000 -0.028731 18.57453 0.00000 6.54603 0.002447 0.000000 0.028731 10.93712 0.00000 7.04410 -0.012044 0.000000 -0.019368 8.06765 0.00000 2.29767 0.012044 0.000000 0.019368 9.42378 0.00000 7.39394 0.027406 0.000000 -0.065222 9.58099 0.00000 1.94783 -0.027406 0.000000 0.065222 4.24757 2.40562 6.84813 0.011387 0.016005 0.005787 14.75720 2.40562 2.49363 -0.011387 0.016005 -0.005787 24.73836 5.59139 2.35258 -0.011387 -0.016005 -0.005787 14.22873 5.59139 6.70708 0.011387 -0.016005 0.005787 3.09911 1.91993 5.86051 -0.012094 -0.010079 -0.007183 15.90566 1.91993 3.48125 0.012094 -0.010079 0.007183 25.88682 6.07708 3.34020 0.012094 0.010079 0.007183 13.08027 6.07708 5.71946 -0.012094 0.010079 -0.007183 21.37482 5.76919 0.97692 0.024781 -0.010747 -0.023798 17.59227 5.76919 8.08274 -0.024781 -0.010747 0.023798 7.61111 2.22782 8.22379 -0.024781 0.010747 0.023798 11.39366 2.22782 1.11797 0.024781 0.010747 -0.023798 20.72854 6.26319 2.29451 -0.054118 0.000601 0.019797 18.23856 6.26319 6.76516 0.054118 0.000601 -0.019797 8.25739 1.73382 6.90621 0.054118 -0.000601 -0.019797 10.74738 1.73382 2.43556 -0.054118 -0.000601 0.019797 20.49148 2.01116 5.52837 -0.028098 0.036911 0.021728 18.47561 2.01116 3.53130 0.028098 0.036911 -0.021728 8.49445 5.98586 3.67235 0.028098 -0.036911 -0.021728 10.51032 5.98586 5.66942 -0.028098 -0.036911 0.021728 20.14108 1.67764 7.02569 -0.021616 0.019135 -0.022421 18.82601 1.67764 2.03397 0.021616 0.019135 0.022421 8.84485 6.31938 2.17502 0.021616 -0.019135 0.022421 10.15992 6.31938 7.16674 -0.021616 -0.019135 -0.022421 3.70353 2.01803 3.08463 -0.002886 -0.003346 0.007741 15.30124 2.01803 6.25713 0.002886 -0.003346 -0.007741 25.28240 5.97899 6.11608 0.002886 0.003346 -0.007741 13.68469 5.97899 2.94358 -0.002886 0.003346 0.007741 22.73095 3.21052 2.43691 0.005326 0.001875 -0.001827 16.23614 3.21052 6.62275 -0.005326 0.001875 0.001827 6.25498 4.78649 6.76380 -0.005326 -0.001875 0.001827 12.74979 4.78649 2.57796 0.005326 -0.001875 -0.001827 13.22842 0.00000 7.66018 -0.012864 0.000000 0.021484 5.77636 0.00000 1.68158 0.012864 0.000000 -0.021484 12.25828 0.00000 8.93910 0.019044 0.000000 -0.017449 6.74649 0.00000 0.40266 -0.019044 0.000000 0.017449 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7975271773 eV energy without entropy= -689.7975271773 energy(sigma->0) = -689.79752718 d Force = 0.2783550E-02[-0.453E-03, 0.602E-02] d Energy = 0.2544069E-02 0.239E-03 d Force =-0.4780954E+01[-0.478E+01,-0.478E+01] d Ewald =-0.1253917E+02 0.776E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.3018484E-02 (-0.2166570E-01) number of electron 560.0000003 magnetization augmentation part 35.0852749 magnetization free energy = -0.677523216806E+03 energy without entropy= -0.677523216806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3116040E-03 (-0.5087082E-03) number of electron 560.0000003 magnetization augmentation part 35.0812067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0419 1.0419 free energy = -0.677523528410E+03 energy without entropy= -0.677523528410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.6412770E-04 (-0.1312676E-04) number of electron 560.0000003 magnetization augmentation part 35.0812067 magnetization free energy = -0.677523464282E+03 energy without entropy= -0.677523464282E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5893 2 -35.5893 3 -35.2288 4 -35.2288 5 -35.1132 6 -35.1132 7 -35.1132 8 -35.1132 9 -39.1363 10 -39.2291 11 -39.1013 12 -39.1013 13 -39.1202 14 -39.1202 15 -39.1202 16 -39.1202 17 -95.1508 18 -95.1508 19 -95.1508 20 -95.1508 21 -94.9053 22 -94.9053 23 -94.9053 24 -94.9053 25 -93.9115 26 -93.9115 27 -93.4142 28 -93.4142 29 -93.2567 30 -93.2567 31 -93.2567 32 -93.2567 33 -74.4617 34 -74.4617 35 -74.4617 36 -74.4617 37 -74.6510 38 -74.6510 39 -74.6510 40 -74.6510 41 -74.6484 42 -74.6484 43 -74.6484 44 -74.6484 45 -74.8155 46 -74.8155 47 -74.8155 48 -74.8155 49 -74.6592 50 -74.6592 51 -74.6592 52 -74.6592 53 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alpha+bet : -7.6781 Fermi energy: -0.1654673730 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3039 2.00000 2 -28.3039 2.00000 3 -27.9599 2.00000 4 -27.9599 2.00000 5 -27.8403 2.00000 6 -27.8402 2.00000 7 -27.8339 2.00000 8 -27.8339 2.00000 9 -23.5826 2.00000 10 -23.5740 2.00000 11 -23.5207 2.00000 12 -23.5177 2.00000 13 -23.2898 2.00000 14 -23.2839 2.00000 15 -23.2277 2.00000 16 -23.2231 2.00000 17 -20.0715 2.00000 18 -20.0503 2.00000 19 -19.9970 2.00000 20 -19.9848 2.00000 21 -19.9480 2.00000 22 -19.9321 2.00000 23 -19.9134 2.00000 24 -19.9029 2.00000 25 -19.8452 2.00000 26 -19.8432 2.00000 27 -19.8245 2.00000 28 -19.8089 2.00000 29 -19.7494 2.00000 30 -19.7472 2.00000 31 -19.7318 2.00000 32 -19.7158 2.00000 33 -19.7074 2.00000 34 -19.7053 2.00000 35 -19.6940 2.00000 36 -19.6898 2.00000 37 -19.4326 2.00000 38 -19.3857 2.00000 39 -19.3734 2.00000 40 -19.3712 2.00000 41 -19.3505 2.00000 42 -19.3473 2.00000 43 -19.3382 2.00000 44 -19.3301 2.00000 45 -19.3176 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2.00000 96 -9.4525 2.00000 97 -9.4152 2.00000 98 -9.2973 2.00000 99 -9.2489 2.00000 100 -9.0595 2.00000 101 -9.0474 2.00000 102 -8.8964 2.00000 103 -8.0957 2.00000 104 -7.9775 2.00000 105 -7.8768 2.00000 106 -7.8580 2.00000 107 -7.8375 2.00000 108 -7.8262 2.00000 109 -7.7992 2.00000 110 -7.7917 2.00000 111 -7.7333 2.00000 112 -7.6891 2.00000 113 -7.6680 2.00000 114 -7.6555 2.00000 115 -7.5942 2.00000 116 -7.5900 2.00000 117 -7.5691 2.00000 118 -7.5618 2.00000 119 -7.5167 2.00000 120 -7.5121 2.00000 121 -7.4482 2.00000 122 -7.3762 2.00000 123 -7.3513 2.00000 124 -7.2362 2.00000 125 -7.1589 2.00000 126 -7.1558 2.00000 127 -7.1189 2.00000 128 -7.0600 2.00000 129 -6.9479 2.00000 130 -6.9112 2.00000 131 -6.8150 2.00000 132 -6.8026 2.00000 133 -6.7622 2.00000 134 -6.7515 2.00000 135 -6.7106 2.00000 136 -6.6585 2.00000 137 -6.5811 2.00000 138 -6.5527 2.00000 139 -6.5384 2.00000 140 -6.4294 2.00000 141 -6.4204 2.00000 142 -6.4076 2.00000 143 -6.2781 2.00000 144 -6.2702 2.00000 145 -6.1305 2.00000 146 -6.1270 2.00000 147 -5.9373 2.00000 148 -5.8981 2.00000 149 -5.5311 2.00000 150 -5.4960 2.00000 151 -5.3371 2.00000 152 -5.3099 2.00000 153 -5.1274 2.00000 154 -5.0844 2.00000 155 -5.0717 2.00000 156 -5.0088 2.00000 157 -5.0077 2.00000 158 -4.8518 2.00000 159 -4.7444 2.00000 160 -4.7238 2.00000 161 -4.7059 2.00000 162 -4.6255 2.00000 163 -4.5880 2.00000 164 -4.5496 2.00000 165 -4.5325 2.00000 166 -4.4942 2.00000 167 -4.3514 2.00000 168 -4.3392 2.00000 169 -3.9382 2.00000 170 -3.8782 2.00000 171 -3.8527 2.00000 172 -3.8006 2.00000 173 -3.7845 2.00000 174 -3.7583 2.00000 175 -3.6735 2.00000 176 -3.6489 2.00000 177 -3.6249 2.00000 178 -3.6196 2.00000 179 -3.5692 2.00000 180 -3.5222 2.00000 181 -3.4465 2.00000 182 -3.4428 2.00000 183 -3.4382 2.00000 184 -3.4112 2.00000 185 -3.3623 2.00000 186 -3.3507 2.00000 187 -3.3200 2.00000 188 -3.2955 2.00000 189 -3.2912 2.00000 190 -3.2738 2.00000 191 -3.1995 2.00000 192 -3.1583 2.00000 193 -3.1398 2.00000 194 -3.1138 2.00000 195 -3.0878 2.00000 196 -3.0152 2.00000 197 -3.0070 2.00000 198 -2.9916 2.00000 199 -2.9749 2.00000 200 -2.9279 2.00000 201 -2.9143 2.00000 202 -2.8322 2.00000 203 -2.7915 2.00000 204 -2.7720 2.00000 205 -2.7655 2.00000 206 -2.7394 2.00000 207 -2.7174 2.00000 208 -2.6991 2.00000 209 -2.5808 2.00000 210 -2.5671 2.00000 211 -2.4668 2.00000 212 -2.4384 2.00000 213 -2.4272 2.00000 214 -2.4223 2.00000 215 -2.3573 2.00000 216 -2.3238 2.00000 217 -2.3109 2.00000 218 -2.2632 2.00000 219 -2.2485 2.00000 220 -2.1656 2.00000 221 -2.1243 2.00000 222 -2.1085 2.00000 223 -2.0889 2.00000 224 -1.9761 2.00000 225 -1.9736 2.00000 226 -1.9716 2.00000 227 -1.9576 2.00000 228 -1.9258 2.00000 229 -1.7251 2.00000 230 -1.7188 2.00000 231 -1.7012 2.00000 232 -1.6991 2.00000 233 -1.6624 2.00000 234 -1.6603 2.00000 235 -1.5605 2.00000 236 -1.5375 2.00000 237 -1.4639 2.00000 238 -1.4401 2.00000 239 -1.4316 2.00000 240 -1.3687 2.00000 241 -1.3499 2.00000 242 -1.3387 2.00000 243 -1.3316 2.00000 244 -1.3292 2.00000 245 -1.3241 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7.0963 0.00000 297 7.1165 0.00000 298 7.2025 0.00000 299 7.2930 0.00000 300 7.3912 0.00000 301 7.4381 0.00000 302 7.4806 0.00000 303 7.5251 0.00000 304 7.5371 0.00000 305 7.5412 0.00000 306 7.5487 0.00000 307 7.5713 0.00000 308 7.6848 0.00000 309 7.6959 0.00000 310 7.7291 0.00000 311 7.7754 0.00000 312 7.7822 0.00000 313 7.8223 0.00000 314 7.8946 0.00000 315 7.9215 0.00000 316 7.9233 0.00000 317 7.9387 0.00000 318 7.9503 0.00000 319 7.9634 0.00000 320 7.9945 0.00000 321 8.0377 0.00000 322 8.0503 0.00000 323 8.0956 0.00000 324 8.1512 0.00000 325 8.2191 0.00000 326 8.2252 0.00000 327 8.2343 0.00000 328 8.2910 0.00000 329 8.3423 0.00000 330 8.3711 0.00000 331 8.4066 0.00000 332 8.4260 0.00000 333 8.4547 0.00000 334 8.4846 0.00000 335 8.4920 0.00000 336 8.4926 0.00000 337 8.5481 0.00000 338 8.5605 0.00000 339 8.6457 0.00000 340 8.6627 0.00000 341 8.6755 0.00000 342 8.6970 0.00000 343 8.7242 0.00000 344 8.7324 0.00000 345 8.7651 0.00000 346 8.8063 0.00000 347 8.8191 0.00000 348 8.8576 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-0.001505 -0.003901 0.002778 12.74952 4.78728 2.57900 0.001505 -0.003901 -0.002778 13.22749 0.00000 7.66095 -0.005653 -0.000000 0.018489 5.77661 0.00000 1.68253 0.005653 -0.000000 -0.018489 12.25839 0.00000 8.94004 0.015897 -0.000000 -0.014570 6.74571 0.00000 0.40345 -0.015897 -0.000000 0.014570 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7991361782 eV energy without entropy= -689.7991361782 energy(sigma->0) = -689.79913618 d Force = 0.1578578E-02[ 0.137E-02, 0.178E-02] d Energy = 0.1609001E-02-0.304E-04 d Force =-0.1330224E+01[-0.133E+01,-0.133E+01] d Ewald =-0.2623676E+01 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001609 1 .order -0.001646 -0.001817 -0.001474 (g-gl).g = 0.176E-01 g.g = 0.166E-01 gl.gl = 0.960E-02 g(Force) = 0.155E-01 g(Stress)= 0.113E-02 ortho =-0.996E-03 gamma = 1.83490 trial = 0.12312 opt step = 0.49248 (harmonic = 0.65258) maximal distance =0.00728222 next E = -689.802343 (d E = -0.00482) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5323337E-02 (-0.1940559E+00) number of electron 560.0000006 magnetization augmentation part 35.0982410 magnetization free energy = -0.677528851747E+03 energy without entropy= -0.677528851747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2590271E-02 (-0.4502568E-02) number of electron 560.0000006 magnetization augmentation part 35.0846280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0314 1.0314 free energy = -0.677531442018E+03 energy without entropy= -0.677531442018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5604507E-03 (-0.1305140E-03) number of electron 560.0000006 magnetization augmentation part 35.0810195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 1.0178 1.8971 free energy = -0.677530881568E+03 energy without entropy= -0.677530881568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1599175E-03 (-0.7560846E-04) number of electron 560.0000006 magnetization augmentation part 35.0826242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 2.2189 1.0448 1.0448 free energy = -0.677530721650E+03 energy without entropy= -0.677530721650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1686576E-04 (-0.1255919E-04) number of electron 560.0000006 magnetization augmentation part 35.0826242 magnetization free energy = -0.677530704784E+03 energy without entropy= -0.677530704784E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5951 2 -35.5951 3 -35.2278 4 -35.2278 5 -35.1177 6 -35.1177 7 -35.1177 8 -35.1177 9 -39.1593 10 -39.2309 11 -39.1057 12 -39.1057 13 -39.1194 14 -39.1194 15 -39.1194 16 -39.1194 17 -95.1591 18 -95.1591 19 -95.1591 20 -95.1591 21 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-0.001312 -0.019678 -0.010089 25.27771 5.98233 6.12315 -0.001312 0.019678 -0.010089 13.68098 5.98233 2.94911 0.001312 0.019678 0.010089 22.72700 3.21300 2.44390 -0.012346 0.010087 -0.006453 16.23169 3.21300 6.62836 0.012346 0.010087 0.006453 6.25339 4.78964 6.76656 0.012346 -0.010087 0.006453 12.74869 4.78964 2.58210 -0.012346 -0.010087 -0.006453 13.22471 0.00000 7.66328 0.017008 0.000000 0.008636 5.77737 0.00000 1.68538 -0.017008 0.000000 -0.008636 12.25871 0.00000 8.94286 0.006283 -0.000000 -0.008248 6.74338 0.00000 0.40580 -0.006283 0.000000 0.008248 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8013203096 eV energy without entropy= -689.8013203096 energy(sigma->0) = -689.80132031 d Force = 0.2182833E-02[ 0.245E-03, 0.412E-02] d Energy = 0.2184131E-02-0.130E-05 d Force =-0.3999431E+01[-0.400E+01,-0.400E+01] d Ewald =-0.7878349E+01 0.388E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2122497E-03 (-0.1139852E-01) number of electron 560.0000007 magnetization augmentation part 35.0814537 magnetization free energy = -0.677530509400E+03 energy without entropy= -0.677530509400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1541022E-03 (-0.2909403E-03) number of electron 560.0000007 magnetization augmentation part 35.0851170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 1.1384 free energy = -0.677530663503E+03 energy without entropy= -0.677530663503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3997911E-04 (-0.1180592E-04) number of electron 560.0000007 magnetization augmentation part 35.0851170 magnetization free energy = -0.677530623524E+03 energy without entropy= -0.677530623524E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5934 2 -35.5934 3 -35.2258 4 -35.2258 5 -35.1165 6 -35.1165 7 -35.1165 8 -35.1165 9 -39.1573 10 -39.2306 11 -39.1036 12 -39.1036 13 -39.1180 14 -39.1180 15 -39.1180 16 -39.1180 17 -95.1598 18 -95.1598 19 -95.1598 20 -95.1598 21 -94.8967 22 -94.8967 23 -94.8967 24 -94.8967 25 -93.9103 26 -93.9103 27 -93.4112 28 -93.4112 29 -93.2596 30 -93.2596 31 -93.2596 32 -93.2596 33 -74.4562 34 -74.4562 35 -74.4562 36 -74.4562 37 -74.6486 38 -74.6486 39 -74.6486 40 -74.6486 41 -74.6583 42 -74.6583 43 -74.6583 44 -74.6583 45 -74.8325 46 -74.8325 47 -74.8325 48 -74.8325 49 -74.6452 50 -74.6452 51 -74.6452 52 -74.6452 53 -74.5473 54 -74.5472 55 -74.5473 56 -74.5472 57 -74.7344 58 -74.7344 59 -74.7344 60 -74.7344 61 -74.2254 62 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-.178E-14 0.186E-10 0.358E-10 -.281E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47076 0.00000 3.87197 -0.003002 -0.000000 -0.009283 5.52954 0.00000 5.47677 0.003002 0.000000 0.009283 2.89196 0.00000 8.85533 0.004300 0.000000 0.011524 16.10833 0.00000 0.49341 -0.004300 -0.000000 -0.011524 23.06105 4.91349 7.76307 -0.014525 -0.001402 0.013795 15.89348 4.91349 1.31028 0.014525 -0.001402 -0.013795 5.91636 3.08985 1.44797 0.014525 0.001402 -0.013795 13.08394 3.08985 7.90077 -0.014525 0.001402 0.013795 9.50015 0.00000 4.67437 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51159 4.00167 4.74322 0.000000 0.000000 0.000000 14.48871 4.00167 4.60552 0.000000 0.000000 0.000000 19.75213 4.00925 2.11504 0.008207 -0.004068 -0.012740 19.20240 4.00925 6.95831 -0.008207 -0.004068 0.012740 9.22529 3.99409 7.09600 -0.008207 0.004068 0.012740 9.77501 3.99409 2.25274 0.008207 0.004068 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0.00000 8.94241 0.001077 0.000000 -0.015457 6.74235 0.00000 0.40633 -0.001077 -0.000000 0.015457 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8029978671 eV energy without entropy= -689.8029978671 energy(sigma->0) = -689.80299787 d Force = 0.1451735E-02[ 0.118E-02, 0.172E-02] d Energy = 0.1677558E-02-0.226E-03 d Force =-0.7747993E+00[-0.776E+00,-0.774E+00] d Ewald =-0.2085163E+00-0.566E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001678 1 .order -0.001708 -0.001989 -0.001428 (g-gl).g = 0.581E-02 g.g = 0.984E-02 gl.gl = 0.166E-01 g(Force) = 0.852E-02 g(Stress)= 0.132E-02 ortho = 0.743E-03 gamma = 0.35034 trial = 0.19699 opt step = 0.69854 (harmonic = 0.69854) maximal distance =0.00506840 next E = -689.804847 (d E = -0.00353) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3617131E-02 (-0.7337917E-01) number of electron 560.0000009 magnetization augmentation part 35.0825707 magnetization free energy = -0.677527046371E+03 energy without entropy= -0.677527046371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.9554845E-03 (-0.1822365E-02) number of electron 560.0000009 magnetization augmentation part 35.0906668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 1.1675 free energy = -0.677528001856E+03 energy without entropy= -0.677528001856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2564448E-03 (-0.8324046E-04) number of electron 560.0000009 magnetization augmentation part 35.0933385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 1.0743 1.8634 free energy = -0.677527745411E+03 energy without entropy= -0.677527745411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.5884565E-04 (-0.2096096E-04) number of electron 560.0000009 magnetization augmentation part 35.0933385 magnetization free energy = -0.677527686565E+03 energy without entropy= -0.677527686565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5867 2 -35.5867 3 -35.2230 4 -35.2230 5 -35.1134 6 -35.1134 7 -35.1134 8 -35.1134 9 -39.1460 10 -39.2374 11 -39.0967 12 -39.0967 13 -39.1172 14 -39.1172 15 -39.1172 16 -39.1172 17 -95.1643 18 -95.1643 19 -95.1643 20 -95.1643 21 -94.8914 22 -94.8914 23 -94.8914 24 -94.8914 25 -93.9089 26 -93.9089 27 -93.4096 28 -93.4096 29 -93.2555 30 -93.2555 31 -93.2555 32 -93.2555 33 -74.4520 34 -74.4520 35 -74.4520 36 -74.4520 37 -74.6598 38 -74.6599 39 -74.6598 40 -74.6599 41 -74.6672 42 -74.6672 43 -74.6672 44 -74.6672 45 -74.8248 46 -74.8248 47 -74.8248 48 -74.8248 49 -74.6472 50 -74.6472 51 -74.6472 52 -74.6472 53 -74.5441 54 -74.5441 55 -74.5441 56 -74.5441 57 -74.7290 58 -74.7290 59 -74.7290 60 -74.7290 61 -74.2184 62 -74.2184 63 -74.2184 64 -74.2184 65 -75.2029 66 -75.2029 67 -74.9094 68 -74.9094 69 -75.1377 70 -75.1377 71 -75.1377 72 -75.1377 73 -74.9254 74 -74.9254 75 -74.9254 76 -74.9254 77 -75.3029 78 -75.3029 79 -75.3029 80 -75.3029 81 -75.1790 82 -75.1790 83 -75.1790 84 -75.1790 85 -75.0464 86 -75.0464 87 -38.7262 88 -38.7262 89 -39.0977 90 -39.0977 91 -38.0874 92 -38.0874 93 -38.9764 94 -38.9764 95 -38.2942 96 -38.2942 97 -38.2942 98 -38.2942 99 -38.6107 100 -38.6106 101 -38.6107 102 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0.608E-06 0.177E+02 0.709E+01 0.000E+00 -.246E+01 0.254E-03 -.103E-07 0.364E-03 0.131E+02 -.744E-06 -.800E+02 -.135E+02 0.287E-06 0.881E+02 0.363E+00 -.847E-21 -.813E+01 0.185E-03 0.263E-07 -.106E-02 -.131E+02 0.744E-06 0.800E+02 0.135E+02 -.287E-06 -.881E+02 -.363E+00 0.847E-21 0.813E+01 -.185E-03 -.263E-07 0.106E-02 ----------------------------------------------------------------------------------------------- 0.706E-10 0.154E-10 0.950E-10 0.325E-12 0.596E-12 -.711E-13 0.944E-15 0.888E-14 0.711E-14 0.107E-10 0.335E-10 -.711E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46609 0.00000 3.87201 -0.002009 -0.000000 -0.008883 5.52966 0.00000 5.47694 0.002009 -0.000000 0.008883 2.89244 0.00000 8.85583 0.007638 -0.000000 0.009498 16.10332 0.00000 0.49313 -0.007638 -0.000000 -0.009498 23.05447 4.91546 7.76338 -0.013588 -0.002464 0.017840 15.88947 4.91546 1.31274 0.013588 -0.002464 -0.017840 5.91537 3.08968 1.44916 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0.009389 -0.010254 13.36953 5.32021 -0.04057 0.021263 0.009389 0.010254 0.81541 0.00000 1.91133 -0.077206 -0.000000 -0.026008 18.18034 0.00000 7.43762 0.077206 -0.000000 0.026008 10.01879 0.00000 6.63367 -0.077983 -0.000000 -0.001516 8.97696 0.00000 2.71529 0.077983 -0.000000 0.001516 3.64519 2.71278 6.10510 -0.030027 0.015377 -0.016034 15.35056 2.71278 3.24385 0.030027 0.015377 0.016034 25.32466 5.29236 3.10743 0.030027 -0.015377 0.016034 13.61928 5.29236 5.96868 -0.030027 -0.015377 -0.016034 20.48766 5.83231 1.44452 0.009109 -0.013077 -0.014996 18.45628 5.83231 7.63160 -0.009109 -0.013077 0.014996 8.48218 2.17282 7.76802 -0.009109 0.013077 0.014996 10.51357 2.17282 1.58094 0.009109 0.013077 -0.014996 19.80844 2.15088 6.22193 -0.032856 0.072696 -0.022969 19.13550 2.15088 2.85419 0.032856 0.072696 0.022969 9.16140 5.85425 2.99060 0.032856 -0.072696 0.022969 9.83435 5.85425 6.35835 -0.032856 -0.072696 -0.022969 3.61334 3.00137 3.18573 -0.016368 -0.019960 -0.012083 15.38241 3.00137 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0.009371 0.014439 15.29439 2.02070 6.26109 -0.001865 0.009371 -0.014439 25.26848 5.98443 6.12467 -0.001865 -0.009371 -0.014439 13.67546 5.98443 2.95145 0.001865 -0.009371 0.014439 22.71836 3.21445 2.44689 0.010948 0.005468 0.003469 16.22558 3.21445 6.62923 -0.010948 0.005468 -0.003469 6.25149 4.79068 6.76565 -0.010948 -0.005468 -0.003469 12.74426 4.79068 2.58331 0.010948 -0.005468 0.003469 13.22000 0.00000 7.66248 -0.008999 -0.000000 -0.000384 5.77575 0.00000 1.68648 0.008999 -0.000000 0.000384 12.25600 0.00000 8.94127 -0.011854 -0.000000 -0.035262 6.73975 0.00000 0.40768 0.011854 -0.000000 0.035262 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8045357081 eV energy without entropy= -689.8045357081 energy(sigma->0) = -689.80453571 d Force = 0.1152715E-02[-0.698E-03, 0.300E-02] d Energy = 0.1537841E-02-0.385E-03 d Force =-0.1983255E+01[-0.199E+01,-0.198E+01] d Ewald =-0.5402085E+00-0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.8780639E-03 (-0.1018355E-01) number of electron 560.0000009 magnetization augmentation part 35.0874569 magnetization free energy = -0.677526867347E+03 energy without entropy= -0.677526867347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5646498E-04 (-0.2332885E-03) number of electron 560.0000009 magnetization augmentation part 35.0917023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 1.0526 free energy = -0.677526923812E+03 energy without entropy= -0.677526923812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3003563E-04 (-0.1057794E-04) number of electron 560.0000009 magnetization augmentation part 35.0917023 magnetization free energy = -0.677526893776E+03 energy without entropy= -0.677526893776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5837 2 -35.5837 3 -35.2203 4 -35.2203 5 -35.1108 6 -35.1108 7 -35.1108 8 -35.1108 9 -39.1440 10 -39.2378 11 -39.0955 12 -39.0955 13 -39.1147 14 -39.1147 15 -39.1147 16 -39.1147 17 -95.1626 18 -95.1626 19 -95.1626 20 -95.1626 21 -94.8907 22 -94.8907 23 -94.8907 24 -94.8907 25 -93.9071 26 -93.9071 27 -93.4081 28 -93.4081 29 -93.2538 30 -93.2538 31 -93.2538 32 -93.2538 33 -74.4521 34 -74.4521 35 -74.4521 36 -74.4521 37 -74.6600 38 -74.6600 39 -74.6600 40 -74.6600 41 -74.6623 42 -74.6623 43 -74.6623 44 -74.6623 45 -74.8290 46 -74.8290 47 -74.8290 48 -74.8290 49 -74.6498 50 -74.6498 51 -74.6498 52 -74.6498 53 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alpha+bet : -7.6792 Fermi energy: -0.1651047175 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2986 2.00000 2 -28.2986 2.00000 3 -27.9516 2.00000 4 -27.9516 2.00000 5 -27.8379 2.00000 6 -27.8379 2.00000 7 -27.8318 2.00000 8 -27.8317 2.00000 9 -23.5778 2.00000 10 -23.5690 2.00000 11 -23.5144 2.00000 12 -23.5114 2.00000 13 -23.3015 2.00000 14 -23.2957 2.00000 15 -23.2397 2.00000 16 -23.2352 2.00000 17 -20.0928 2.00000 18 -20.0709 2.00000 19 -20.0206 2.00000 20 -20.0058 2.00000 21 -19.9527 2.00000 22 -19.9337 2.00000 23 -19.9271 2.00000 24 -19.9198 2.00000 25 -19.8459 2.00000 26 -19.8455 2.00000 27 -19.8454 2.00000 28 -19.8293 2.00000 29 -19.7474 2.00000 30 -19.7446 2.00000 31 -19.7249 2.00000 32 -19.7134 2.00000 33 -19.7021 2.00000 34 -19.6967 2.00000 35 -19.6916 2.00000 36 -19.6878 2.00000 37 -19.4410 2.00000 38 -19.3964 2.00000 39 -19.3879 2.00000 40 -19.3836 2.00000 41 -19.3518 2.00000 42 -19.3500 2.00000 43 -19.3398 2.00000 44 -19.3319 2.00000 45 -19.3224 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----------------------------------------------------------------------------------------------- 0.115E-09 0.355E-10 -.176E-10 -.462E-13 0.669E-13 0.568E-13 -.187E-13 0.355E-14 0.107E-13 -.170E-10 -.293E-10 0.446E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46428 0.00000 3.87214 -0.000712 0.000000 -0.009414 5.52971 0.00000 5.47707 0.000712 0.000000 0.009414 2.89273 0.00000 8.85599 0.008337 0.000000 0.008669 16.10125 0.00000 0.49322 -0.008337 0.000000 -0.008669 23.05182 4.91611 7.76384 -0.013982 -0.003173 0.018196 15.88790 4.91611 1.31373 0.013982 -0.003173 -0.018196 5.91503 3.08962 1.44954 0.013982 0.003173 -0.018196 13.07895 3.08962 7.89966 -0.013982 0.003173 0.018196 9.49699 0.00000 4.67460 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51056 4.00286 4.74251 -0.000000 0.000000 0.000000 14.48343 4.00286 4.60669 -0.000000 0.000000 0.000000 19.74408 4.01030 2.11730 0.009230 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-0.005897 -0.009434 -0.008088 20.46663 3.86550 8.54981 -0.013081 0.034903 -0.027854 18.47309 3.86550 0.52776 0.013081 0.034903 0.027854 8.50022 4.14023 0.66358 0.013081 -0.034903 0.027854 10.49376 4.14023 8.68563 -0.013081 -0.034903 -0.027854 20.97901 4.15525 3.77758 -0.017024 -0.013907 0.005696 17.96071 4.15525 5.29999 0.017024 -0.013907 -0.005696 7.98784 3.85048 5.43581 0.017024 0.013907 -0.005696 11.00614 3.85048 3.91339 -0.017024 0.013907 0.005696 20.78223 5.06394 6.02072 0.003082 -0.017199 0.000353 18.15749 5.06394 3.05685 -0.003082 -0.017199 -0.000353 8.18462 2.94179 3.19266 -0.003082 0.017199 -0.000353 10.80936 2.94179 6.15654 0.003082 0.017199 0.000353 20.92957 6.57290 4.09617 0.018014 -0.015694 0.006965 18.01015 6.57290 4.98140 -0.018014 -0.015694 -0.006965 8.03729 1.43283 5.11721 -0.018014 0.015694 -0.006965 10.95670 1.43283 4.23199 0.018014 0.015694 0.006965 20.39296 1.45688 8.84813 -0.010958 -0.059515 -0.006244 18.54676 1.45688 0.22944 0.010958 -0.059515 0.006244 8.57389 6.54885 0.36525 0.010958 0.059515 0.006244 10.42009 6.54885 8.98395 -0.010958 0.059515 -0.006244 21.33477 2.96073 1.17983 -0.007859 0.003675 0.028726 17.60495 2.96073 7.89774 0.007859 0.003675 -0.028726 7.63208 5.04500 8.03356 0.007859 -0.003675 -0.028726 11.36190 5.04500 1.31564 -0.007859 -0.003675 0.028726 22.86068 5.33087 4.79636 -0.048972 -0.000577 0.000866 16.07904 5.33087 4.28122 0.048972 -0.000577 -0.000866 6.10617 2.67485 4.41703 0.048972 0.000577 -0.000866 12.88781 2.67485 4.93217 -0.048972 0.000577 0.000866 3.39511 2.68522 0.09629 0.025751 -0.009049 0.005831 15.59887 2.68522 9.25291 -0.025751 -0.009049 -0.005831 25.57174 5.32051 9.11710 -0.025751 0.009049 -0.005831 13.36798 5.32051 -0.03953 0.025751 0.009049 0.005831 0.81446 0.00000 1.91153 -0.068893 0.000000 -0.017147 18.17952 0.00000 7.43767 0.068893 0.000000 0.017147 10.01751 0.00000 6.63361 -0.066150 0.000000 -0.002339 8.97647 0.00000 2.71559 0.066150 0.000000 0.002339 3.64498 2.71287 6.10498 -0.027446 0.020732 -0.015287 15.34900 2.71287 3.24423 0.027446 0.020732 0.015287 25.32187 5.29286 3.10841 0.027446 -0.020732 0.015287 13.61785 5.29286 5.96916 -0.027446 -0.020732 -0.015287 20.48514 5.83259 1.44546 0.006111 -0.011022 -0.009246 18.45457 5.83259 7.63211 -0.006111 -0.011022 0.009246 8.48171 2.17313 7.76793 -0.006111 0.011022 0.009246 10.51228 2.17313 1.58127 0.006111 0.011022 -0.009246 19.80711 2.15170 6.22234 -0.025165 0.068171 -0.020793 19.13261 2.15170 2.85524 0.025165 0.068171 0.020793 9.15974 5.85403 2.99105 0.025165 -0.068171 0.020793 9.83424 5.85403 6.35815 -0.025165 -0.068171 -0.020793 3.61323 3.00157 3.18578 -0.015906 -0.019069 -0.011258 15.38076 3.00157 6.16342 0.015906 -0.019069 0.011258 25.35362 5.00416 6.02761 0.015906 0.019069 0.011258 13.58610 5.00416 3.04996 -0.015906 0.019069 -0.011258 12.27191 0.00000 7.95946 0.020847 0.000000 -0.000842 6.72207 0.00000 1.38974 -0.020847 0.000000 0.000842 1.78859 0.00000 2.04684 0.029990 0.000000 0.013734 17.20539 0.00000 7.30236 -0.029990 0.000000 -0.013734 0.42422 0.00000 2.80102 -0.038139 0.000000 0.013991 18.56976 0.00000 6.54818 0.038139 0.000000 -0.013991 10.92814 0.00000 7.03920 0.060733 0.000000 0.055197 8.06585 0.00000 2.31000 -0.060733 0.000000 -0.055197 9.41684 0.00000 7.39759 0.011288 0.000000 -0.011396 9.57714 0.00000 1.95162 -0.011288 0.000000 0.011396 4.24840 2.41065 6.84958 0.026774 -0.001799 0.029490 14.74558 2.41065 2.49962 -0.026774 -0.001799 -0.029490 24.71845 5.59508 2.36381 -0.026774 0.001799 -0.029490 14.22127 5.59508 6.71377 0.026774 0.001799 0.029490 3.09904 1.92063 5.86516 0.003929 -0.001015 -0.001869 15.89494 1.92063 3.48404 -0.003929 -0.001015 0.001869 25.86781 6.08510 3.34822 -0.003929 0.001015 0.001869 13.07191 6.08510 5.72935 0.003929 0.001015 -0.001869 21.36143 5.77783 0.99186 -0.006399 -0.002470 0.008933 17.57829 5.77783 8.08571 0.006399 -0.002470 -0.008933 7.60542 2.22790 8.22153 0.006399 0.002470 -0.008933 11.38856 2.22790 1.12767 -0.006399 0.002470 0.008933 20.69888 6.26982 2.30533 -0.025745 0.005365 0.021690 18.24084 6.26982 6.77224 0.025745 0.005365 -0.021690 8.26797 1.73591 6.90806 0.025745 -0.005365 -0.021690 10.72601 1.73591 2.44114 -0.025745 -0.005365 0.021690 20.48704 2.02143 5.53655 0.033464 0.016801 -0.032718 18.45268 2.02143 3.54102 -0.033464 0.016801 0.032718 8.47981 5.98430 3.67684 -0.033464 -0.016801 0.032718 10.51417 5.98430 5.67236 0.033464 -0.016801 -0.032718 20.12987 1.68472 7.02993 0.033086 -0.052514 0.060389 18.80985 1.68472 2.04765 -0.033086 -0.052514 -0.060389 8.83698 6.32101 2.18346 -0.033086 0.052514 -0.060389 10.15700 6.32101 7.16574 0.033086 0.052514 0.060389 3.70103 2.02085 3.08811 0.001734 0.009739 0.014249 15.29295 2.02085 6.26109 -0.001734 0.009739 -0.014249 25.26582 5.98488 6.12528 -0.001734 -0.009739 -0.014249 13.67390 5.98488 2.95229 0.001734 -0.009739 0.014249 22.71591 3.21484 2.44798 0.011118 0.004855 0.003047 16.22381 3.21484 6.62959 -0.011118 0.004855 -0.003047 6.25094 4.79089 6.76541 -0.011118 -0.004855 -0.003047 12.74304 4.79089 2.58380 0.011118 -0.004855 0.003047 13.21866 0.00000 7.66237 -0.009371 0.000000 -0.005222 5.77533 0.00000 1.68683 0.009371 0.000000 0.005222 12.25518 0.00000 8.94074 -0.017116 0.000000 -0.032659 6.73880 0.00000 0.40846 0.017116 0.000000 0.032659 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8058266069 eV energy without entropy= -689.8058266069 energy(sigma->0) = -689.80582661 d Force = 0.1200845E-02[ 0.113E-02, 0.127E-02] d Energy = 0.1290899E-02-0.901E-04 d Force = 0.4059506E+00[ 0.406E+00, 0.406E+00] d Ewald = 0.1140135E+01-0.734E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001291 1 .order -0.001305 -0.001379 -0.001232 (g-gl).g = 0.142E-01 g.g = 0.126E-01 gl.gl = 0.984E-02 g(Force) = 0.124E-01 g(Stress)= 0.172E-03 ortho =-0.911E-03 gamma = 1.44239 trial = 0.12198 opt step = 0.48792 (harmonic = 1.14111) maximal distance =0.00575934 next E = -689.810986 (d E = -0.00645) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3875222E-02 (-0.9128019E-01) number of electron 560.0000009 magnetization augmentation part 35.0786155 magnetization free energy = -0.677523048590E+03 energy without entropy= -0.677523048590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4884597E-03 (-0.2067381E-02) number of electron 560.0000009 magnetization augmentation part 35.0917797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.677523537050E+03 energy without entropy= -0.677523537050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2937704E-03 (-0.1056946E-03) number of electron 560.0000009 magnetization augmentation part 35.0945918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 1.1240 1.5199 free energy = -0.677523243280E+03 energy without entropy= -0.677523243280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.8309128E-04 (-0.2583843E-04) number of electron 560.0000009 magnetization augmentation part 35.0945918 magnetization free energy = -0.677523160189E+03 energy without entropy= -0.677523160189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5806 2 -35.5806 3 -35.2162 4 -35.2162 5 -35.1072 6 -35.1072 7 -35.1072 8 -35.1072 9 -39.1387 10 -39.2367 11 -39.0938 12 -39.0938 13 -39.1034 14 -39.1034 15 -39.1034 16 -39.1034 17 -95.1623 18 -95.1623 19 -95.1623 20 -95.1623 21 -94.8894 22 -94.8894 23 -94.8894 24 -94.8894 25 -93.9070 26 -93.9070 27 -93.4057 28 -93.4057 29 -93.2526 30 -93.2526 31 -93.2526 32 -93.2526 33 -74.4509 34 -74.4509 35 -74.4509 36 -74.4509 37 -74.6538 38 -74.6538 39 -74.6538 40 -74.6538 41 -74.6544 42 -74.6544 43 -74.6544 44 -74.6544 45 -74.8306 46 -74.8306 47 -74.8306 48 -74.8306 49 -74.6516 50 -74.6516 51 -74.6516 52 -74.6516 53 -74.5367 54 -74.5367 55 -74.5367 56 -74.5367 57 -74.7345 58 -74.7345 59 -74.7345 60 -74.7345 61 -74.2123 62 -74.2123 63 -74.2123 64 -74.2123 65 -75.2046 66 -75.2046 67 -74.9089 68 -74.9089 69 -75.1319 70 -75.1319 71 -75.1319 72 -75.1319 73 -74.9137 74 -74.9137 75 -74.9137 76 -74.9137 77 -75.2980 78 -75.2980 79 -75.2980 80 -75.2980 81 -75.1777 82 -75.1777 83 -75.1777 84 -75.1777 85 -75.0501 86 -75.0501 87 -38.7175 88 -38.7175 89 -39.1009 90 -39.1009 91 -38.0766 92 -38.0766 93 -38.9824 94 -38.9824 95 -38.2885 96 -38.2884 97 -38.2885 98 -38.2884 99 -38.6096 100 -38.6096 101 -38.6096 102 -38.6096 103 -38.3252 104 -38.3252 105 -38.3252 106 -38.3252 107 -38.5416 108 -38.5415 109 -38.5416 110 -38.5415 111 -39.0581 112 -39.0581 113 -39.0581 114 -39.0581 115 -38.7431 116 -38.7431 117 -38.7431 118 -38.7431 119 -38.6677 120 -38.6677 121 -38.6677 122 -38.6677 123 -38.5270 124 -38.5271 125 -38.5270 126 -38.5271 127 -38.5695 128 -38.5695 129 -38.7153 130 -38.7153 E-fermi : -0.1643 XC(G=0): -8.5127 alpha+bet : -7.6825 Fermi energy: -0.1643350614 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2953 2.00000 2 -28.2953 2.00000 3 -27.9476 2.00000 4 -27.9475 2.00000 5 -27.8342 2.00000 6 -27.8342 2.00000 7 -27.8281 2.00000 8 -27.8281 2.00000 9 -23.5754 2.00000 10 -23.5666 2.00000 11 -23.5118 2.00000 12 -23.5088 2.00000 13 -23.3022 2.00000 14 -23.2965 2.00000 15 -23.2403 2.00000 16 -23.2359 2.00000 17 -20.0868 2.00000 18 -20.0647 2.00000 19 -20.0127 2.00000 20 -19.9981 2.00000 21 -19.9516 2.00000 22 -19.9313 2.00000 23 -19.9261 2.00000 24 -19.9189 2.00000 25 -19.8442 2.00000 26 -19.8439 2.00000 27 -19.8427 2.00000 28 -19.8265 2.00000 29 -19.7438 2.00000 30 -19.7410 2.00000 31 -19.7152 2.00000 32 -19.7081 2.00000 33 -19.6982 2.00000 34 -19.6877 2.00000 35 -19.6867 2.00000 36 -19.6840 2.00000 37 -19.4399 2.00000 38 -19.3957 2.00000 39 -19.3893 2.00000 40 -19.3819 2.00000 41 -19.3447 2.00000 42 -19.3434 2.00000 43 -19.3351 2.00000 44 -19.3281 2.00000 45 -19.3101 2.00000 46 -19.3066 2.00000 47 -19.2476 2.00000 48 -19.2372 2.00000 49 -19.2199 2.00000 50 -19.1748 2.00000 51 -19.1452 2.00000 52 -19.1216 2.00000 53 -19.1164 2.00000 54 -19.1065 2.00000 55 -19.0548 2.00000 56 -19.0541 2.00000 57 -19.0521 2.00000 58 -19.0377 2.00000 59 -19.0046 2.00000 60 -18.9861 2.00000 61 -18.9463 2.00000 62 -18.9239 2.00000 63 -13.5561 2.00000 64 -13.5547 2.00000 65 -13.0056 2.00000 66 -12.9995 2.00000 67 -12.9653 2.00000 68 -12.9624 2.00000 69 -12.8623 2.00000 70 -12.8588 2.00000 71 -11.7977 2.00000 72 -11.7976 2.00000 73 -11.7928 2.00000 74 -11.7912 2.00000 75 -11.7683 2.00000 76 -11.7681 2.00000 77 -11.4792 2.00000 78 -11.4766 2.00000 79 -11.4490 2.00000 80 -11.4457 2.00000 81 -11.4367 2.00000 82 -11.4359 2.00000 83 -11.4084 2.00000 84 -11.4014 2.00000 85 -11.3775 2.00000 86 -11.3727 2.00000 87 -11.3482 2.00000 88 -11.3447 2.00000 89 -11.3217 2.00000 90 -11.3182 2.00000 91 -11.3180 2.00000 92 -11.3168 2.00000 93 -11.3059 2.00000 94 -11.3049 2.00000 95 -9.6285 2.00000 96 -9.4624 2.00000 97 -9.4259 2.00000 98 -9.2856 2.00000 99 -9.2585 2.00000 100 -9.0486 2.00000 101 -9.0337 2.00000 102 -8.8824 2.00000 103 -8.1117 2.00000 104 -7.9915 2.00000 105 -7.9032 2.00000 106 -7.8925 2.00000 107 -7.8622 2.00000 108 -7.8575 2.00000 109 -7.7989 2.00000 110 -7.7795 2.00000 111 -7.7206 2.00000 112 -7.6835 2.00000 113 -7.6717 2.00000 114 -7.6534 2.00000 115 -7.5994 2.00000 116 -7.5910 2.00000 117 -7.5723 2.00000 118 -7.5617 2.00000 119 -7.5186 2.00000 120 -7.5132 2.00000 121 -7.4501 2.00000 122 -7.3762 2.00000 123 -7.3588 2.00000 124 -7.2462 2.00000 125 -7.1691 2.00000 126 -7.1617 2.00000 127 -7.1262 2.00000 128 -7.0620 2.00000 129 -6.9532 2.00000 130 -6.9159 2.00000 131 -6.8181 2.00000 132 -6.8070 2.00000 133 -6.7660 2.00000 134 -6.7545 2.00000 135 -6.7106 2.00000 136 -6.6651 2.00000 137 -6.5793 2.00000 138 -6.5531 2.00000 139 -6.5452 2.00000 140 -6.4293 2.00000 141 -6.4207 2.00000 142 -6.4058 2.00000 143 -6.2783 2.00000 144 -6.2705 2.00000 145 -6.1229 2.00000 146 -6.1190 2.00000 147 -5.9271 2.00000 148 -5.8886 2.00000 149 -5.5321 2.00000 150 -5.4931 2.00000 151 -5.3546 2.00000 152 -5.3319 2.00000 153 -5.1265 2.00000 154 -5.0878 2.00000 155 -5.0735 2.00000 156 -5.0133 2.00000 157 -5.0021 2.00000 158 -4.8487 2.00000 159 -4.7377 2.00000 160 -4.7144 2.00000 161 -4.6997 2.00000 162 -4.6129 2.00000 163 -4.5784 2.00000 164 -4.5404 2.00000 165 -4.5129 2.00000 166 -4.4835 2.00000 167 -4.3313 2.00000 168 -4.3174 2.00000 169 -3.9576 2.00000 170 -3.8852 2.00000 171 -3.8529 2.00000 172 -3.8045 2.00000 173 -3.7839 2.00000 174 -3.7614 2.00000 175 -3.6771 2.00000 176 -3.6485 2.00000 177 -3.6377 2.00000 178 -3.6191 2.00000 179 -3.5717 2.00000 180 -3.5259 2.00000 181 -3.4422 2.00000 182 -3.4419 2.00000 183 -3.4365 2.00000 184 -3.4098 2.00000 185 -3.3664 2.00000 186 -3.3521 2.00000 187 -3.3222 2.00000 188 -3.2940 2.00000 189 -3.2934 2.00000 190 -3.2715 2.00000 191 -3.2055 2.00000 192 -3.1615 2.00000 193 -3.1389 2.00000 194 -3.1170 2.00000 195 -3.0875 2.00000 196 -3.0137 2.00000 197 -3.0091 2.00000 198 -2.9925 2.00000 199 -2.9736 2.00000 200 -2.9258 2.00000 201 -2.9112 2.00000 202 -2.8325 2.00000 203 -2.7873 2.00000 204 -2.7712 2.00000 205 -2.7620 2.00000 206 -2.7385 2.00000 207 -2.7149 2.00000 208 -2.6955 2.00000 209 -2.5758 2.00000 210 -2.5624 2.00000 211 -2.4619 2.00000 212 -2.4326 2.00000 213 -2.4218 2.00000 214 -2.4215 2.00000 215 -2.3513 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8083372119 eV energy without entropy= -689.8083372119 energy(sigma->0) = -689.80833721 d Force = 0.2440460E-02[ 0.150E-02, 0.338E-02] d Energy = 0.2510605E-02-0.701E-04 d Force = 0.1222454E+01[ 0.123E+01, 0.122E+01] d Ewald = 0.3428199E+01-0.221E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1419611E-01 (-0.3664561E+00) number of electron 560.0000010 magnetization augmentation part 35.0659118 magnetization free energy = -0.677509047173E+03 energy without entropy= -0.677509047173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2112126E-02 (-0.8425773E-02) number of electron 560.0000010 magnetization augmentation part 35.0925795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 1.0239 free energy = -0.677511159299E+03 energy without entropy= -0.677511159299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1129656E-02 (-0.4118255E-03) number of electron 560.0000010 magnetization augmentation part 35.0976500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 1.1174 1.5110 free energy = -0.677510029642E+03 energy without entropy= -0.677510029642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3393356E-03 (-0.1084811E-03) number of electron 560.0000010 magnetization augmentation part 35.0933623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.1235 0.9527 0.9527 free energy = -0.677509690307E+03 energy without entropy= -0.677509690307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.2004306E-04 (-0.1748044E-04) number of electron 560.0000010 magnetization augmentation part 35.0933623 magnetization free energy = -0.677509670264E+03 energy without entropy= -0.677509670264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5753 2 -35.5753 3 -35.2085 4 -35.2085 5 -35.1005 6 -35.1005 7 -35.1005 8 -35.1005 9 -39.1291 10 -39.2347 11 -39.0911 12 -39.0911 13 -39.0792 14 -39.0792 15 -39.0792 16 -39.0792 17 -95.1601 18 -95.1601 19 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-689.80730443 d Force =-0.3571884E-03[-0.371E-02, 0.299E-02] d Energy =-0.1032787E-02 0.676E-03 d Force = 0.2465385E+01[ 0.248E+01, 0.245E+01] d Ewald = 0.6891218E+01-0.443E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9116741E-02 (-0.1411029E+00) number of electron 560.0000009 magnetization augmentation part 35.1089856 magnetization free energy = -0.677518807047E+03 energy without entropy= -0.677518807047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7874092E-03 (-0.3204774E-02) number of electron 560.0000010 magnetization augmentation part 35.0921814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0099 1.0099 free energy = -0.677519594457E+03 energy without entropy= -0.677519594457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4415286E-03 (-0.1726800E-03) number of electron 560.0000010 magnetization augmentation part 35.0878688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.2775 1.2775 free energy = -0.677519152928E+03 energy without entropy= -0.677519152928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1388154E-03 (-0.3974589E-04) number of electron 560.0000010 magnetization augmentation part 35.0904155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 2.0755 0.9512 0.9512 free energy = -0.677519014113E+03 energy without entropy= -0.677519014113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2084561E-04 (-0.6394398E-05) number of electron 560.0000010 magnetization augmentation part 35.0904155 magnetization free energy = -0.677518993267E+03 energy without entropy= -0.677518993267E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5786 2 -35.5786 3 -35.2120 4 -35.2120 5 -35.1037 6 -35.1037 7 -35.1037 8 -35.1037 9 -39.1367 10 -39.2382 11 -39.0943 12 -39.0943 13 -39.0918 14 -39.0918 15 -39.0918 16 -39.0918 17 -95.1598 18 -95.1598 19 -95.1598 20 -95.1598 21 -94.8865 22 -94.8865 23 -94.8865 24 -94.8865 25 -93.9077 26 -93.9077 27 -93.4026 28 -93.4026 29 -93.2508 30 -93.2508 31 -93.2508 32 -93.2508 33 -74.4510 34 -74.4510 35 -74.4510 36 -74.4510 37 -74.6503 38 -74.6503 39 -74.6503 40 -74.6503 41 -74.6434 42 -74.6433 43 -74.6434 44 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6.24807 4.79200 6.76413 -0.010496 -0.001114 -0.001143 12.73658 4.79200 2.58637 0.010496 -0.001114 0.001143 13.21158 0.00000 7.66184 -0.008946 -0.000000 -0.029869 5.77308 0.00000 1.68866 0.008946 -0.000000 0.029869 12.25086 0.00000 8.93792 -0.043687 -0.000000 -0.018621 6.73380 0.00000 0.41258 0.043687 -0.000000 0.018621 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8089068067 eV energy without entropy= -689.8089068067 energy(sigma->0) = -689.80890681 d Force = 0.9111640E-03[-0.478E-03, 0.230E-02] d Energy = 0.1602382E-02-0.691E-03 d Force =-0.1532520E+01[-0.153E+01,-0.154E+01] d Ewald =-0.4279709E+01 0.275E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.6220720E-03 (-0.1910544E-01) number of electron 560.0000009 magnetization augmentation part 35.0836957 magnetization free energy = -0.677518392041E+03 energy without entropy= -0.677518392041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2849082E-03 (-0.5405761E-03) number of electron 560.0000009 magnetization augmentation part 35.0894302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 0.9872 free energy = -0.677518676949E+03 energy without entropy= -0.677518676949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7420276E-04 (-0.1866240E-04) number of electron 560.0000009 magnetization augmentation part 35.0894302 magnetization free energy = -0.677518602746E+03 energy without entropy= -0.677518602746E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99942 -15.03260 -13.79896 0.00000 -0.00000 0.45772 ------------------------------------------------------------------------------------- Total 0.41567 -0.56949 -0.24435 0.00000 0.00000 0.04207 in kB 0.43448 -0.59526 -0.25541 0.00000 0.00000 0.04398 external pressure = -0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.81 direct lattice vectors reciprocal lattice vectors 19.931683212 0.000000000 -0.263937879 0.050236933 -0.062429717 0.004950501 9.965841606 8.009006405 -0.131968940 0.000000000 0.124859433 0.000000000 -0.947457470 0.000000000 9.614655175 0.001379085 0.000000000 0.104143789 length of vectors 19.933430685 12.785914059 9.661225067 0.080285281 0.124859433 0.104152920 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.45388 0.00000 3.87277 0.006412 -0.000000 -0.009845 5.53035 0.00000 5.47794 -0.006412 -0.000000 0.009845 2.89500 0.00000 8.85696 0.010391 -0.000000 0.004528 16.08923 0.00000 0.49376 -0.010391 -0.000000 -0.004528 23.03661 4.91986 7.76704 -0.012990 -0.006279 0.019023 15.87930 4.91986 1.31974 0.012990 -0.006279 -0.019023 5.91346 3.08914 1.45171 0.012990 0.006279 -0.019023 13.07077 3.08914 7.89901 -0.012990 0.006279 0.019023 9.49211 0.00000 4.67536 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50919 4.00450 4.74134 0.000000 -0.000000 -0.000000 14.47503 4.00450 4.60937 0.000000 -0.000000 -0.000000 19.73130 4.01156 2.12158 0.009616 0.000687 -0.005115 19.18461 4.01156 6.96520 -0.009616 0.000687 0.005115 9.21877 3.99745 7.09717 -0.009616 -0.000687 0.005115 9.76546 3.99745 2.25354 0.009616 -0.000687 -0.005115 21.35906 5.26049 4.68503 0.000006 -0.015147 0.021360 17.55685 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0.008039 18.43490 2.02804 3.54826 -0.001569 0.021786 -0.008039 8.46906 5.98097 3.68023 -0.001569 -0.021786 -0.008039 10.51517 5.98097 5.67049 0.001569 -0.021786 0.008039 20.12023 1.68592 7.03312 0.017406 -0.017874 -0.011108 18.79568 1.68592 2.05366 -0.017406 -0.017874 0.011108 8.82984 6.32309 2.18563 -0.017406 0.017874 0.011108 10.15439 6.32309 7.16509 0.017406 0.017874 -0.011108 3.69920 2.02182 3.08978 -0.000159 -0.004675 0.010247 15.28503 2.02182 6.26093 0.000159 -0.004675 -0.010247 25.25087 5.98718 6.12896 0.000159 0.004675 -0.010247 13.66504 5.98718 2.95782 -0.000159 0.004675 0.010247 22.70221 3.21709 2.45493 0.002651 0.000736 -0.002499 16.21369 3.21709 6.63185 -0.002651 0.000736 0.002499 6.24785 4.79191 6.76382 -0.002651 -0.000736 0.002499 12.73637 4.79191 2.58690 0.002651 -0.000736 -0.002499 13.21105 0.00000 7.66133 0.009601 -0.000000 -0.034453 5.77317 0.00000 1.68938 -0.009601 -0.000000 0.034453 12.25040 0.00000 8.93708 -0.042172 -0.000000 -0.002543 6.73383 0.00000 0.41364 0.042172 -0.000000 0.002543 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8107330339 eV energy without entropy= -689.8107330339 energy(sigma->0) = -689.81073303 d Force = 0.1897915E-02[ 0.128E-02, 0.252E-02] d Energy = 0.1826227E-02 0.717E-04 d Force = 0.1125134E+01[ 0.112E+01, 0.113E+01] d Ewald = 0.2074994E+01-0.950E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001826 1 .order -0.001876 -0.002474 -0.001277 (g-gl).g = 0.650E-02 g.g = 0.990E-02 gl.gl = 0.126E-01 g(Force) = 0.950E-02 g(Stress)= 0.403E-03 ortho =-0.662E-04 gamma = 0.51502 trial = 0.25075 opt step = 0.51818 (harmonic = 0.51818) maximal distance =0.00354509 next E = -689.811464 (d E = -0.00256) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2106759E-02 (-0.2133995E-01) number of electron 560.0000008 magnetization augmentation part 35.0826150 magnetization free energy = -0.677516570189E+03 energy without entropy= -0.677516570189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2889525E-03 (-0.5793306E-03) number of electron 560.0000008 magnetization augmentation part 35.0882393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0299 1.0299 free energy = -0.677516859142E+03 energy without entropy= -0.677516859142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.7780579E-04 (-0.2165717E-04) number of electron 560.0000008 magnetization augmentation part 35.0882393 magnetization free energy = -0.677516781336E+03 energy without entropy= -0.677516781336E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5734 2 -35.5734 3 -35.2053 4 -35.2053 5 -35.1016 6 -35.1016 7 -35.1016 8 -35.1016 9 -39.1370 10 -39.2179 11 -39.0850 12 -39.0850 13 -39.0888 14 -39.0888 15 -39.0888 16 -39.0888 17 -95.1544 18 -95.1544 19 -95.1544 20 -95.1544 21 -94.8903 22 -94.8902 23 -94.8903 24 -94.8902 25 -93.9011 26 -93.9011 27 -93.4010 28 -93.4010 29 -93.2541 30 -93.2541 31 -93.2541 32 -93.2541 33 -74.4639 34 -74.4639 35 -74.4639 36 -74.4639 37 -74.6449 38 -74.6449 39 -74.6449 40 -74.6449 41 -74.6477 42 -74.6477 43 -74.6477 44 -74.6477 45 -74.8382 46 -74.8382 47 -74.8382 48 -74.8382 49 -74.6380 50 -74.6380 51 -74.6380 52 -74.6380 53 -74.5395 54 -74.5395 55 -74.5395 56 -74.5395 57 -74.7195 58 -74.7195 59 -74.7195 60 -74.7195 61 -74.2122 62 -74.2122 63 -74.2122 64 -74.2122 65 -75.2010 66 -75.2010 67 -74.9110 68 -74.9110 69 -75.1204 70 -75.1204 71 -75.1204 72 -75.1204 73 -74.9090 74 -74.9090 75 -74.9090 76 -74.9090 77 -75.2856 78 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----------------------------------------------------------------------------------- 13.45300 -0.00000 3.87278 0.008124 -0.000000 -0.007409 5.53077 -0.00000 5.47817 -0.008124 -0.000000 0.007409 2.89574 -0.00000 8.85710 0.008219 -0.000000 0.002432 16.08803 -0.00000 0.49384 -0.008219 -0.000000 -0.002432 23.03531 4.92020 7.76782 -0.010103 -0.006757 0.016354 15.87897 4.92020 1.32059 0.010103 -0.006757 -0.016354 5.91371 3.08896 1.45186 0.010103 0.006757 -0.016354 13.07006 3.08896 7.89908 -0.010103 0.006757 0.016354 9.49188 -0.00000 4.67547 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50926 4.00458 4.74111 0.000000 -0.000000 -0.000000 14.47451 4.00458 4.60984 0.000000 -0.000000 -0.000000 19.73046 4.01158 2.12223 0.008801 0.000191 0.002735 19.18382 4.01158 6.96618 -0.008801 0.000191 -0.002735 9.21857 3.99758 7.09745 -0.008801 -0.000191 -0.002735 9.76520 3.99758 2.25350 0.008801 -0.000191 0.002735 21.35754 5.26076 4.68598 0.048055 -0.021568 0.004718 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6.73386 -0.00000 0.41477 0.040682 -0.000000 -0.014743 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8112734034 eV energy without entropy= -689.8112734034 energy(sigma->0) = -689.81127340 d Force = 0.6391733E-03[-0.846E-04, 0.136E-02] d Energy = 0.5403695E-03 0.988E-04 d Force = 0.1190732E+01[ 0.119E+01, 0.120E+01] d Ewald = 0.2203833E+01-0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1379321E-02 (-0.2053486E-01) number of electron 560.0000007 magnetization augmentation part 35.0832689 magnetization free energy = -0.677515479821E+03 energy without entropy= -0.677515479821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2371734E-03 (-0.4909955E-03) number of electron 560.0000007 magnetization augmentation part 35.0898474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9581 0.9581 free energy = -0.677515716995E+03 energy without entropy= -0.677515716995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4621873E-04 (-0.1387421E-04) number of electron 560.0000007 magnetization augmentation part 35.0898474 magnetization free energy = -0.677515670776E+03 energy without entropy= -0.677515670776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5702 2 -35.5702 3 -35.2025 4 -35.2025 5 -35.0998 6 -35.0998 7 -35.0998 8 -35.0998 9 -39.1364 10 -39.2142 11 -39.0815 12 -39.0815 13 -39.0848 14 -39.0848 15 -39.0848 16 -39.0848 17 -95.1506 18 -95.1506 19 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-38.5874 103 -38.3194 104 -38.3194 105 -38.3194 106 -38.3194 107 -38.5448 108 -38.5448 109 -38.5448 110 -38.5448 111 -39.0385 112 -39.0386 113 -39.0385 114 -39.0386 115 -38.7109 116 -38.7109 117 -38.7109 118 -38.7109 119 -38.6739 120 -38.6738 121 -38.6739 122 -38.6738 123 -38.5312 124 -38.5312 125 -38.5312 126 -38.5312 127 -38.5864 128 -38.5864 129 -38.7335 130 -38.7335 E-fermi : -0.2787 XC(G=0): -8.5166 alpha+bet : -7.6887 Fermi energy: -0.2786900451 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2855 2.00000 2 -28.2855 2.00000 3 -27.9346 2.00000 4 -27.9345 2.00000 5 -27.8274 2.00000 6 -27.8274 2.00000 7 -27.8214 2.00000 8 -27.8213 2.00000 9 -23.5805 2.00000 10 -23.5717 2.00000 11 -23.5165 2.00000 12 -23.5135 2.00000 13 -23.2843 2.00000 14 -23.2786 2.00000 15 -23.2223 2.00000 16 -23.2178 2.00000 17 -20.0669 2.00000 18 -20.0454 2.00000 19 -19.9879 2.00000 20 -19.9758 2.00000 21 -19.9519 2.00000 22 -19.9267 2.00000 23 -19.9245 2.00000 24 -19.9245 2.00000 25 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0.176E+02 0.713E+01 0.000E+00 -.245E+01 -.173E-02 -.414E-07 -.114E-02 0.129E+02 -.848E-06 -.802E+02 -.133E+02 0.286E-06 0.884E+02 0.344E+00 0.000E+00 -.815E+01 0.602E-03 -.766E-08 0.161E-04 -.129E+02 0.848E-06 0.802E+02 0.133E+02 -.286E-06 -.884E+02 -.344E+00 0.000E+00 0.815E+01 -.602E-03 0.766E-08 -.161E-04 ----------------------------------------------------------------------------------------------- 0.131E-09 -.422E-10 0.141E-09 0.270E-12 0.562E-13 0.853E-13 -.169E-13 0.107E-13 0.178E-14 -.108E-10 0.422E-10 -.407E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45255 -0.00000 3.87248 0.006545 -0.000000 -0.008394 5.53103 -0.00000 5.47831 -0.006545 0.000000 0.008394 2.89643 -0.00000 8.85707 0.010200 -0.000000 0.003879 16.08715 -0.00000 0.49373 -0.010200 -0.000000 -0.003879 23.03434 4.92007 7.76835 -0.011802 -0.006027 0.015240 15.87906 4.92007 1.32090 0.011802 -0.006027 -0.015240 5.91415 3.08873 1.45167 0.011802 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20.91582 6.57663 4.10237 -0.007919 0.006688 -0.004051 17.99759 6.57663 4.98688 0.007919 0.006688 0.004051 8.03267 1.43216 5.11765 0.007919 -0.006688 0.004051 10.95090 1.43216 4.23314 -0.007919 -0.006688 -0.004051 20.38361 1.45337 8.85482 0.018814 0.051657 -0.001434 18.52979 1.45337 0.23443 -0.018814 0.051657 0.001434 8.56488 6.55543 0.36520 -0.018814 -0.051657 0.001434 10.41870 6.55543 8.98559 0.018814 -0.051657 -0.001434 21.31873 2.96283 1.19245 0.001493 -0.003124 -0.004408 17.59468 2.96283 7.89680 -0.001493 -0.003124 0.004408 7.62976 5.04597 8.02757 -0.001493 0.003124 0.004408 11.35381 5.04597 1.32322 0.001493 0.003124 -0.004408 22.84365 5.33310 4.80111 0.008861 0.001593 -0.010602 16.06976 5.33310 4.28814 -0.008861 0.001593 0.010602 6.10484 2.67570 4.41891 -0.008861 -0.001593 0.010602 12.87873 2.67570 4.93188 0.008861 -0.001593 -0.010602 3.39513 2.68682 0.09909 -0.010767 0.006065 -0.009598 15.58845 2.68682 9.25170 0.010767 0.006065 0.009598 25.55336 5.32197 9.12093 0.010767 -0.006065 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25.84892 6.08841 3.35554 -0.020838 -0.017715 -0.008608 13.06448 6.08841 5.73371 0.020838 -0.017715 0.008608 21.34745 5.78127 1.00515 -0.001718 0.008113 0.025591 17.56595 5.78127 8.08410 0.001718 0.008113 -0.025591 7.60104 2.22753 8.21487 0.001718 -0.008113 -0.025591 11.38254 2.22753 1.13592 -0.001718 -0.008113 0.025591 20.67100 6.27216 2.31565 0.000656 0.004229 0.006490 18.24240 6.27216 6.77360 -0.000656 0.004229 -0.006490 8.27749 1.73664 6.90437 -0.000656 -0.004229 -0.006490 10.70609 1.73664 2.44642 0.000656 -0.004229 0.006490 20.48193 2.03062 5.53907 -0.005427 0.023633 0.014912 18.43147 2.03062 3.55017 0.005427 0.023633 -0.014912 8.46656 5.97818 3.68095 0.005427 -0.023633 -0.014912 10.51702 5.97818 5.66985 -0.005427 -0.023633 0.014912 20.12044 1.68536 7.03352 0.011129 -0.001960 -0.030186 18.79296 1.68536 2.05573 -0.011129 -0.001960 0.030186 8.82805 6.32343 2.18650 -0.011129 0.001960 0.030186 10.15553 6.32343 7.16429 0.011129 0.001960 -0.030186 3.69908 2.02174 3.09058 -0.001965 -0.019012 0.006150 15.28450 2.02174 6.26021 0.001965 -0.019012 -0.006150 25.24941 5.98706 6.12944 0.001965 0.019012 -0.006150 13.66399 5.98706 2.95981 -0.001965 0.019012 0.006150 22.70096 3.21734 2.45691 -0.012210 0.000372 -0.008666 16.21244 3.21734 6.63234 0.012210 0.000372 0.008666 6.24753 4.79146 6.76311 0.012210 -0.000372 0.008666 12.73605 4.79146 2.58768 -0.012210 -0.000372 -0.008666 13.21060 -0.00000 7.65949 0.029547 -0.000000 -0.033903 5.77298 -0.00000 1.69130 -0.029547 -0.000000 0.033903 12.24900 -0.00000 8.93537 -0.033541 -0.000000 0.010438 6.73458 -0.00000 0.41542 0.033541 -0.000000 -0.010438 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8128976672 eV energy without entropy= -689.8128976672 energy(sigma->0) = -689.81289767 d Force = 0.1652507E-02[ 0.139E-02, 0.191E-02] d Energy = 0.1624264E-02 0.282E-04 d Force = 0.5620849E+00[ 0.561E+00, 0.563E+00] d Ewald = 0.1960593E+01-0.140E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001624 1 .order -0.001685 -0.001946 -0.001425 (g-gl).g = 0.723E-02 g.g = 0.665E-02 gl.gl = 0.990E-02 g(Force) = 0.652E-02 g(Stress)= 0.130E-03 ortho =-0.350E-03 gamma = 0.73014 trial = 0.30424 opt step = 1.13564 (harmonic = 1.13564) maximal distance =0.00735992 next E = -689.814906 (d E = -0.00363) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7597340E-02 (-0.1537634E+00) number of electron 560.0000006 magnetization augmentation part 35.0762455 magnetization free energy = -0.677508119654E+03 energy without entropy= -0.677508119654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1835256E-02 (-0.3707207E-02) number of electron 560.0000006 magnetization augmentation part 35.0942426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9359 0.9359 free energy = -0.677509954910E+03 energy without entropy= -0.677509954910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3486840E-03 (-0.1156421E-03) number of electron 560.0000006 magnetization augmentation part 35.0964826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 1.0466 1.7551 free energy = -0.677509606226E+03 energy without entropy= -0.677509606226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9645891E-04 (-0.6584824E-04) number of electron 560.0000006 magnetization augmentation part 35.0964826 magnetization free energy = -0.677509509767E+03 energy without entropy= -0.677509509767E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5649 2 -35.5649 3 -35.2002 4 -35.2002 5 -35.0957 6 -35.0957 7 -35.0957 8 -35.0957 9 -39.1309 10 -39.2186 11 -39.0787 12 -39.0787 13 -39.0692 14 -39.0692 15 -39.0692 16 -39.0692 17 -95.1412 18 -95.1412 19 -95.1412 20 -95.1412 21 -94.8980 22 -94.8980 23 -94.8980 24 -94.8980 25 -93.9016 26 -93.9016 27 -93.4017 28 -93.4017 29 -93.2528 30 -93.2529 31 -93.2528 32 -93.2529 33 -74.4472 34 -74.4471 35 -74.4472 36 -74.4471 37 -74.6387 38 -74.6387 39 -74.6387 40 -74.6387 41 -74.6304 42 -74.6304 43 -74.6304 44 -74.6304 45 -74.8172 46 -74.8172 47 -74.8172 48 -74.8172 49 -74.6446 50 -74.6446 51 -74.6446 52 -74.6446 53 -74.5411 54 -74.5411 55 -74.5411 56 -74.5411 57 -74.7218 58 -74.7218 59 -74.7218 60 -74.7218 61 -74.2225 62 -74.2225 63 -74.2225 64 -74.2225 65 -75.2080 66 -75.2080 67 -74.9064 68 -74.9064 69 -75.1156 70 -75.1156 71 -75.1156 72 -75.1156 73 -74.9011 74 -74.9011 75 -74.9011 76 -74.9011 77 -75.2849 78 -75.2849 79 -75.2849 80 -75.2849 81 -75.1729 82 -75.1729 83 -75.1729 84 -75.1729 85 -75.0550 86 -75.0550 87 -38.7283 88 -38.7283 89 -39.1087 90 -39.1087 91 -38.0658 92 -38.0658 93 -38.9756 94 -38.9756 95 -38.2578 96 -38.2578 97 -38.2578 98 -38.2578 99 -38.5796 100 -38.5795 101 -38.5796 102 -38.5795 103 -38.3208 104 -38.3208 105 -38.3208 106 -38.3208 107 -38.5395 108 -38.5395 109 -38.5395 110 -38.5395 111 -39.0461 112 -39.0462 113 -39.0461 114 -39.0462 115 -38.7218 116 -38.7218 117 -38.7218 118 -38.7218 119 -38.6672 120 -38.6671 121 -38.6672 122 -38.6671 123 -38.5345 124 -38.5345 125 -38.5345 126 -38.5345 127 -38.5792 128 -38.5792 129 -38.7273 130 -38.7273 E-fermi : -0.2717 XC(G=0): -8.5189 alpha+bet : -7.6928 Fermi energy: -0.2717435268 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2800 2.00000 2 -28.2800 2.00000 3 -27.9321 2.00000 4 -27.9321 2.00000 5 -27.8231 2.00000 6 -27.8231 2.00000 7 -27.8170 2.00000 8 -27.8169 2.00000 9 -23.5834 2.00000 10 -23.5747 2.00000 11 -23.5197 2.00000 12 -23.5167 2.00000 13 -23.2742 2.00000 14 -23.2684 2.00000 15 -23.2122 2.00000 16 -23.2077 2.00000 17 -20.0746 2.00000 18 -20.0528 2.00000 19 -19.9940 2.00000 20 -19.9810 2.00000 21 -19.9486 2.00000 22 -19.9235 2.00000 23 -19.9229 2.00000 24 -19.9207 2.00000 25 -19.8442 2.00000 26 -19.8442 2.00000 27 -19.8396 2.00000 28 -19.8235 2.00000 29 -19.7187 2.00000 30 -19.7139 2.00000 31 -19.7095 2.00000 32 -19.7053 2.00000 33 -19.6947 2.00000 34 -19.6819 2.00000 35 -19.6720 2.00000 36 -19.6656 2.00000 37 -19.4397 2.00000 38 -19.3930 2.00000 39 -19.3922 2.00000 40 -19.3793 2.00000 41 -19.3462 2.00000 42 -19.3461 2.00000 43 -19.3259 2.00000 44 -19.3203 2.00000 45 -19.3013 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2.12360 -0.009131 0.000597 0.009442 19.18170 4.01073 6.96794 0.009131 0.000597 -0.009442 9.21773 3.99708 7.09735 0.009131 -0.000597 -0.009442 9.76532 3.99708 2.25302 -0.009131 -0.000597 0.009442 21.35642 5.25920 4.68817 -0.041027 0.034467 0.028245 17.55458 5.25920 4.40337 0.041027 0.034467 -0.028245 7.59061 2.74860 4.53279 0.041027 -0.034467 -0.028245 11.39245 2.74860 4.81759 -0.041027 -0.034467 0.028245 17.05633 2.75429 9.27002 0.053680 0.036207 0.035656 21.85467 2.75429 -0.17848 -0.053680 0.036207 -0.035656 11.89069 5.25352 -0.04907 -0.053680 -0.036207 -0.035656 7.09236 5.25352 9.39944 0.053680 -0.036207 0.035656 3.93799 -0.00000 2.51915 0.000823 -0.000000 0.016886 15.04507 -0.00000 6.83122 -0.000823 -0.000000 -0.016886 2.21607 -0.00000 5.73221 0.006781 -0.000000 0.013901 16.76698 -0.00000 3.61816 -0.006781 -0.000000 -0.013901 23.47506 6.20973 0.98655 -0.005769 0.006279 -0.003163 15.43594 6.20973 8.10498 0.005769 0.006279 0.003163 5.47197 1.79807 8.23440 0.005769 -0.006279 0.003163 13.51108 1.79807 1.11597 -0.005769 -0.006279 -0.003163 20.45262 3.86547 8.55198 0.051698 -0.066824 0.078834 18.45838 3.86547 0.53956 -0.051698 -0.066824 -0.078834 8.49441 4.14234 0.66897 -0.051698 0.066824 -0.078834 10.48864 4.14234 8.68140 0.051698 0.066824 0.078834 20.95743 4.15904 3.78674 0.000852 -0.062599 -0.035640 17.95357 4.15904 5.30480 -0.000852 -0.062599 0.035640 7.98959 3.84877 5.43422 -0.000852 0.062599 0.035640 10.99346 3.84877 3.91615 0.000852 0.062599 -0.035640 20.76685 5.06463 6.02706 0.006993 0.011595 0.019392 18.14414 5.06463 3.06447 -0.006993 0.011595 -0.019392 8.18017 2.94317 3.19389 -0.006993 -0.011595 -0.019392 10.80288 2.94317 6.15648 0.006993 -0.011595 0.019392 20.91518 6.57490 4.10373 -0.028761 0.048939 -0.009850 17.99581 6.57490 4.98781 0.028761 0.048939 0.009850 8.03184 1.43290 5.11722 0.028761 -0.048939 0.009850 10.95121 1.43290 4.23315 -0.028761 -0.048939 -0.009850 20.38366 1.45289 8.85486 0.024402 0.042223 0.022563 18.52734 1.45289 0.23667 -0.024402 0.042223 -0.022563 8.56337 6.55491 0.36609 -0.024402 -0.042223 -0.022563 10.41968 6.55491 8.98428 0.024402 -0.042223 0.022563 21.31584 2.96290 1.19713 0.058920 -0.030858 -0.073289 17.59516 2.96290 7.89441 -0.058920 -0.030858 0.073289 7.63119 5.04490 8.02382 -0.058920 0.030858 0.073289 11.35187 5.04490 1.32655 0.058920 0.030858 -0.073289 22.84133 5.33294 4.80086 0.078886 -0.015643 0.013084 16.06966 5.33294 4.29068 -0.078886 -0.015643 -0.013084 6.10569 2.67487 4.42010 -0.078886 0.015643 -0.013084 12.87736 2.67487 4.93027 0.078886 0.015643 0.013084 3.39662 2.68673 0.09893 -0.048917 0.001655 0.013117 15.58643 2.68673 9.25144 0.048917 0.001655 -0.013117 25.55040 5.32107 9.12202 0.048917 -0.001655 -0.013117 13.36060 5.32107 -0.03048 -0.048917 -0.001655 0.013117 0.80402 -0.00000 1.91644 -0.052704 -0.000000 -0.043671 18.17904 -0.00000 7.43393 0.052704 -0.000000 0.043671 10.01026 -0.00000 6.63297 -0.045244 -0.000000 0.028062 8.97279 -0.00000 2.71740 0.045244 -0.000000 -0.028062 3.64376 2.71590 6.10328 -0.005909 -0.033826 0.021480 15.33930 2.71590 3.24709 0.005909 -0.033826 -0.021480 25.30327 5.29191 3.11767 0.005909 0.033826 -0.021480 13.60773 5.29191 5.97387 -0.005909 0.033826 0.021480 20.46567 5.83196 1.45561 -0.032677 0.004996 -0.005238 18.44532 5.83196 7.63593 0.032677 0.004996 0.005238 8.48135 2.17585 7.76535 0.032677 -0.004996 0.005238 10.50170 2.17585 1.58503 -0.032677 -0.004996 -0.005238 19.80362 2.16142 6.22715 -0.012125 0.000015 0.005468 19.10738 2.16142 2.86439 0.012125 0.000015 -0.005468 9.14340 5.84639 2.99380 0.012125 -0.000015 -0.005468 9.83965 5.84639 6.35657 -0.012125 -0.000015 0.005468 3.61227 3.00173 3.18522 0.032427 -0.006347 0.018205 15.37079 3.00173 6.16515 -0.032427 -0.006347 -0.018205 25.33476 5.00607 6.03573 -0.032427 0.006347 -0.018205 13.57624 5.00607 3.05581 0.032427 0.006347 0.018205 12.26475 -0.00000 7.95258 -0.010906 -0.000000 -0.010012 6.71830 -0.00000 1.39779 0.010906 -0.000000 0.010012 1.77797 -0.00000 2.05272 0.022531 -0.000000 0.025256 17.20508 -0.00000 7.29766 -0.022531 -0.000000 -0.025256 0.41043 -0.00000 2.80410 -0.031914 -0.000000 0.029549 18.57262 -0.00000 6.54627 0.031914 -0.000000 -0.029549 10.92213 -0.00000 7.03881 0.030118 -0.000000 0.039049 8.06092 -0.00000 2.31156 -0.030118 -0.000000 -0.039049 9.40967 -0.00000 7.39737 0.023403 -0.000000 -0.018926 9.57339 -0.00000 1.95300 -0.023403 -0.000000 0.018926 4.25148 2.41448 6.84729 -0.018527 0.012884 -0.017309 14.73158 2.41448 2.50308 0.018527 0.012884 0.017309 24.69555 5.59332 2.37366 0.018527 -0.012884 0.017309 14.21545 5.59332 6.71788 -0.018527 -0.012884 -0.017309 3.10068 1.91992 5.86412 0.030240 0.035575 0.013746 15.88238 1.91992 3.48625 -0.030240 0.035575 -0.013746 25.84635 6.08789 3.35683 -0.030240 -0.035575 -0.013746 13.06465 6.08789 5.73471 0.030240 -0.035575 0.013746 21.34589 5.78137 1.01034 0.021344 0.004517 0.007212 17.56510 5.78137 8.08120 -0.021344 0.004517 -0.007212 7.60113 2.22643 8.21061 -0.021344 -0.004517 -0.007212 11.38192 2.22643 1.13976 0.021344 -0.004517 0.007212 20.66526 6.27121 2.31783 0.001013 0.005466 0.012784 18.24574 6.27121 6.77371 -0.001013 0.005466 -0.012784 8.28177 1.73659 6.90313 -0.001013 -0.005466 -0.012784 10.70129 1.73659 2.44725 0.001013 -0.005466 0.012784 20.48315 2.03419 5.53981 0.014935 0.019193 -0.003077 18.42784 2.03419 3.55173 -0.014935 0.019193 0.003077 8.46387 5.97361 3.68115 -0.014935 -0.019193 0.003077 10.51918 5.97361 5.66922 0.014935 -0.019193 -0.003077 20.12116 1.68455 7.03270 0.026694 -0.011531 -0.005807 18.78984 1.68455 2.05884 -0.026694 -0.011531 0.005807 8.82587 6.32325 2.18826 -0.026694 0.011531 0.005807 10.15718 6.32325 7.16212 0.026694 0.011531 -0.005807 3.69897 2.02090 3.09158 -0.006953 -0.000927 0.004143 15.28408 2.02090 6.25879 0.006953 -0.000927 -0.004143 25.24805 5.98691 6.12938 0.006953 0.000927 -0.004143 13.66294 5.98691 2.96216 -0.006953 0.000927 0.004143 22.69972 3.21736 2.45887 -0.030162 0.000832 -0.016330 16.21127 3.21736 6.63267 0.030162 0.000832 0.016330 6.24730 4.79044 6.76209 0.030162 -0.000832 0.016330 12.73575 4.79044 2.58828 -0.030162 -0.000832 -0.016330 13.21088 -0.00000 7.65594 0.022539 -0.000000 -0.015075 5.77217 -0.00000 1.69443 -0.022539 -0.000000 0.015075 12.24652 -0.00000 8.93316 -0.014111 -0.000000 -0.003396 6.73654 -0.00000 0.41721 0.014111 -0.000000 0.003396 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8141913778 eV energy without entropy= -689.8141913778 energy(sigma->0) = -689.81419138 d Force = 0.1179145E-02[-0.144E-02, 0.380E-02] d Energy = 0.1293711E-02-0.115E-03 d Force = 0.1526371E+01[ 0.152E+01, 0.153E+01] d Ewald = 0.5349875E+01-0.382E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1941632E-02 (-0.1152859E-01) number of electron 560.0000006 magnetization augmentation part 35.0976335 magnetization free energy = -0.677511547858E+03 energy without entropy= -0.677511547858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1469957E-03 (-0.2770436E-03) number of electron 560.0000006 magnetization augmentation part 35.0923278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8949 0.8949 free energy = -0.677511694854E+03 energy without entropy= -0.677511694854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2903460E-04 (-0.7546121E-05) number of electron 560.0000006 magnetization augmentation part 35.0923278 magnetization free energy = -0.677511665820E+03 energy without entropy= -0.677511665820E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5666 2 -35.5666 3 -35.2029 4 -35.2029 5 -35.0980 6 -35.0980 7 -35.0980 8 -35.0980 9 -39.1311 10 -39.2214 11 -39.0806 12 -39.0806 13 -39.0715 14 -39.0715 15 -39.0715 16 -39.0715 17 -95.1430 18 -95.1430 19 -95.1430 20 -95.1430 21 -94.8975 22 -94.8974 23 -94.8975 24 -94.8974 25 -93.9029 26 -93.9029 27 -93.4023 28 -93.4023 29 -93.2532 30 -93.2532 31 -93.2532 32 -93.2532 33 -74.4490 34 -74.4490 35 -74.4490 36 -74.4490 37 -74.6385 38 -74.6385 39 -74.6385 40 -74.6385 41 -74.6340 42 -74.6340 43 -74.6340 44 -74.6340 45 -74.8184 46 -74.8183 47 -74.8184 48 -74.8183 49 -74.6439 50 -74.6439 51 -74.6439 52 -74.6439 53 -74.5438 54 -74.5438 55 -74.5438 56 -74.5438 57 -74.7215 58 -74.7215 59 -74.7215 60 -74.7215 61 -74.2239 62 -74.2239 63 -74.2239 64 -74.2239 65 -75.2087 66 -75.2087 67 -74.9056 68 -74.9056 69 -75.1179 70 -75.1179 71 -75.1179 72 -75.1179 73 -74.9029 74 -74.9029 75 -74.9029 76 -74.9029 77 -75.2845 78 -75.2845 79 -75.2845 80 -75.2845 81 -75.1749 82 -75.1749 83 -75.1749 84 -75.1749 85 -75.0576 86 -75.0576 87 -38.7268 88 -38.7268 89 -39.1062 90 -39.1062 91 -38.0627 92 -38.0627 93 -38.9755 94 -38.9755 95 -38.2595 96 -38.2594 97 -38.2595 98 -38.2594 99 -38.5840 100 -38.5839 101 -38.5840 102 -38.5839 103 -38.3187 104 -38.3186 105 -38.3187 106 -38.3186 107 -38.5392 108 -38.5392 109 -38.5392 110 -38.5392 111 -39.0428 112 -39.0429 113 -39.0428 114 -39.0429 115 -38.7195 116 -38.7196 117 -38.7195 118 -38.7196 119 -38.6710 120 -38.6709 121 -38.6710 122 -38.6709 123 -38.5352 124 -38.5353 125 -38.5352 126 -38.5353 127 -38.5814 128 -38.5814 129 -38.7294 130 -38.7294 E-fermi : -0.2738 XC(G=0): -8.5183 alpha+bet : -7.6917 Fermi energy: -0.2737533434 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2818 2.00000 2 -28.2818 2.00000 3 -27.9348 2.00000 4 -27.9347 2.00000 5 -27.8254 2.00000 6 -27.8253 2.00000 7 -27.8193 2.00000 8 -27.8192 2.00000 9 -23.5813 2.00000 10 -23.5726 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-0.000001 6.73600 -0.00000 0.41672 0.019584 -0.000000 0.000001 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8143124571 eV energy without entropy= -689.8143124571 energy(sigma->0) = -689.81431246 d Force = 0.1666733E-03[-0.609E-04, 0.394E-03] d Energy = 0.1210793E-03 0.456E-04 d Force =-0.4167763E+00[-0.417E+00,-0.416E+00] d Ewald =-0.1461722E+01 0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2785261E-03 (-0.1876400E-01) number of electron 560.0000006 magnetization augmentation part 35.0892148 magnetization free energy = -0.677511973380E+03 energy without entropy= -0.677511973380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3707845E-03 (-0.4704590E-03) number of electron 560.0000006 magnetization augmentation part 35.0918883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 0.9944 free energy = -0.677512344165E+03 energy without entropy= -0.677512344165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4342544E-04 (-0.1008092E-04) number of electron 560.0000006 magnetization augmentation part 35.0918883 magnetization free energy = -0.677512300739E+03 energy without entropy= -0.677512300739E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5639 2 -35.5639 3 -35.2001 4 -35.2001 5 -35.0953 6 -35.0953 7 -35.0953 8 -35.0953 9 -39.1305 10 -39.2221 11 -39.0789 12 -39.0789 13 -39.0710 14 -39.0710 15 -39.0710 16 -39.0710 17 -95.1425 18 -95.1425 19 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6.08760 3.35702 -0.019546 -0.019651 -0.009928 13.06576 6.08760 5.73506 0.019546 -0.019651 0.009928 21.34728 5.78146 1.01083 0.009928 0.004208 0.010969 17.56607 5.78146 8.08125 -0.009928 0.004208 -0.010969 7.60153 2.22635 8.21054 -0.009928 -0.004208 -0.010969 11.38274 2.22635 1.14012 0.009928 -0.004208 0.010969 20.66634 6.27126 2.31822 -0.003712 0.000159 0.003655 18.24701 6.27126 6.77386 0.003712 0.000159 -0.003655 8.28247 1.73655 6.90314 0.003712 -0.000159 -0.003655 10.70180 1.73655 2.44751 -0.003712 -0.000159 0.003655 20.48458 2.03453 5.54010 0.012101 0.020130 -0.000487 18.42876 2.03453 3.55198 -0.012101 0.020130 0.000487 8.46422 5.97328 3.68126 -0.012101 -0.020130 0.000487 10.52004 5.97328 5.66939 0.012101 -0.020130 -0.000487 20.12268 1.68446 7.03282 0.028198 -0.012711 -0.001987 18.79067 1.68446 2.05925 -0.028198 -0.012711 0.001987 8.82613 6.32335 2.18854 -0.028198 0.012711 0.001987 10.15813 6.32335 7.16211 0.028198 0.012711 -0.001987 3.69916 2.02083 3.09173 -0.006051 0.000817 0.004561 15.28510 2.02083 6.25892 0.006051 0.000817 -0.004561 25.24964 5.98698 6.12963 0.006051 -0.000817 -0.004561 13.66371 5.98698 2.96245 -0.006051 -0.000817 0.004561 22.70084 3.21738 2.45903 -0.009801 -0.003719 -0.005156 16.21251 3.21738 6.63305 0.009801 -0.003719 0.005156 6.24797 4.79042 6.76234 0.009801 0.003719 0.005156 12.73630 4.79042 2.58832 -0.009801 0.003719 -0.005156 13.21198 -0.00000 7.65585 0.009263 0.000000 -0.010410 5.77229 -0.00000 1.69481 -0.009263 0.000000 0.010410 12.24706 -0.00000 8.93332 -0.012855 0.000000 -0.009511 6.73720 -0.00000 0.41733 0.012855 0.000000 0.009511 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8159514544 eV energy without entropy= -689.8159514544 energy(sigma->0) = -689.81595145 d Force = 0.1633025E-02[ 0.137E-02, 0.190E-02] d Energy = 0.1638997E-02-0.597E-05 d Force = 0.4656969E-02[ 0.314E-02, 0.618E-02] d Ewald = 0.7308745E+00-0.726E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001639 1 .order -0.001664 -0.001917 -0.001411 (g-gl).g = 0.866E-02 g.g = 0.960E-02 gl.gl = 0.665E-02 g(Force) = 0.932E-02 g(Stress)= 0.281E-03 ortho = 0.127E-03 gamma = 1.30107 trial = 0.19636 opt step = 0.74425 (harmonic = 0.74425) maximal distance =0.00751765 next E = -689.817945 (d E = -0.00363) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3578124E-02 (-0.1432306E+00) number of electron 560.0000008 magnetization augmentation part 35.0853633 magnetization free energy = -0.677508766041E+03 energy without entropy= -0.677508766041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2634066E-02 (-0.3434387E-02) number of electron 560.0000008 magnetization augmentation part 35.0928193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0182 1.0182 free energy = -0.677511400107E+03 energy without entropy= -0.677511400107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2984640E-03 (-0.9374945E-04) number of electron 560.0000008 magnetization augmentation part 35.0946535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5251 1.0577 1.9925 free energy = -0.677511101643E+03 energy without entropy= -0.677511101643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.7289141E-04 (-0.5094740E-04) number of electron 560.0000008 magnetization augmentation part 35.0946535 magnetization free energy = -0.677511028751E+03 energy without entropy= -0.677511028751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5607 2 -35.5607 3 -35.1948 4 -35.1948 5 -35.0910 6 -35.0910 7 -35.0910 8 -35.0910 9 -39.1337 10 -39.2309 11 -39.0745 12 -39.0745 13 -39.0682 14 -39.0682 15 -39.0682 16 -39.0682 17 -95.1498 18 -95.1498 19 -95.1498 20 -95.1498 21 -94.8859 22 -94.8859 23 -94.8859 24 -94.8859 25 -93.9034 26 -93.9034 27 -93.3983 28 -93.3983 29 -93.2486 30 -93.2486 31 -93.2486 32 -93.2486 33 -74.4537 34 -74.4537 35 -74.4537 36 -74.4537 37 -74.6354 38 -74.6354 39 -74.6354 40 -74.6354 41 -74.6444 42 -74.6444 43 -74.6444 44 -74.6444 45 -74.8212 46 -74.8212 47 -74.8212 48 -74.8212 49 -74.6449 50 -74.6449 51 -74.6449 52 -74.6449 53 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2.00000 146 -6.1154 2.00000 147 -5.9236 2.00000 148 -5.8848 2.00000 149 -5.5207 2.00000 150 -5.4815 2.00000 151 -5.3481 2.00000 152 -5.3268 2.00000 153 -5.1140 2.00000 154 -5.0757 2.00000 155 -5.0605 2.00000 156 -5.0003 2.00000 157 -4.9938 2.00000 158 -4.8363 2.00000 159 -4.7353 2.00000 160 -4.7122 2.00000 161 -4.6934 2.00000 162 -4.6057 2.00000 163 -4.5776 2.00000 164 -4.5365 2.00000 165 -4.5073 2.00000 166 -4.4742 2.00000 167 -4.3254 2.00000 168 -4.3112 2.00000 169 -3.9457 2.00000 170 -3.8726 2.00000 171 -3.8453 2.00000 172 -3.7971 2.00000 173 -3.7746 2.00000 174 -3.7533 2.00000 175 -3.6719 2.00000 176 -3.6451 2.00000 177 -3.6271 2.00000 178 -3.6103 2.00000 179 -3.5655 2.00000 180 -3.5185 2.00000 181 -3.4337 2.00000 182 -3.4330 2.00000 183 -3.4286 2.00000 184 -3.3977 2.00000 185 -3.3565 2.00000 186 -3.3427 2.00000 187 -3.3151 2.00000 188 -3.2899 2.00000 189 -3.2841 2.00000 190 -3.2601 2.00000 191 -3.1963 2.00000 192 -3.1552 2.00000 193 -3.1330 2.00000 194 -3.1069 2.00000 195 -3.0797 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7.1231 0.00000 297 7.1241 0.00000 298 7.2250 0.00000 299 7.3187 0.00000 300 7.4209 0.00000 301 7.4552 0.00000 302 7.5027 0.00000 303 7.5451 0.00000 304 7.5565 0.00000 305 7.5623 0.00000 306 7.5668 0.00000 307 7.5867 0.00000 308 7.7000 0.00000 309 7.7064 0.00000 310 7.7544 0.00000 311 7.7916 0.00000 312 7.7963 0.00000 313 7.8404 0.00000 314 7.9164 0.00000 315 7.9320 0.00000 316 7.9396 0.00000 317 7.9518 0.00000 318 7.9667 0.00000 319 7.9899 0.00000 320 8.0169 0.00000 321 8.0582 0.00000 322 8.0583 0.00000 323 8.1093 0.00000 324 8.1731 0.00000 325 8.2373 0.00000 326 8.2413 0.00000 327 8.2452 0.00000 328 8.2947 0.00000 329 8.3511 0.00000 330 8.3814 0.00000 331 8.4237 0.00000 332 8.4578 0.00000 333 8.4793 0.00000 334 8.4913 0.00000 335 8.4963 0.00000 336 8.5161 0.00000 337 8.5614 0.00000 338 8.5772 0.00000 339 8.6663 0.00000 340 8.6802 0.00000 341 8.6997 0.00000 342 8.7246 0.00000 343 8.7370 0.00000 344 8.7540 0.00000 345 8.7802 0.00000 346 8.8286 0.00000 347 8.8491 0.00000 348 8.8862 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7.65289 -0.031180 0.000000 0.017241 5.77199 -0.00000 1.69823 0.031180 0.000000 -0.017241 12.24669 -0.00000 8.93208 0.006031 0.000000 -0.037802 6.74054 -0.00000 0.41904 -0.006031 0.000000 0.037802 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8174706645 eV energy without entropy= -689.8174706645 energy(sigma->0) = -689.81747066 d Force = 0.1309804E-02[-0.120E-02, 0.382E-02] d Energy = 0.1519210E-02-0.209E-03 d Force =-0.3737547E-02[-0.156E-01, 0.812E-02] d Ewald = 0.2022357E+01-0.203E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.5136269E-03 (-0.8327358E-02) number of electron 560.0000007 magnetization augmentation part 35.0955632 magnetization free energy = -0.677511615270E+03 energy without entropy= -0.677511615270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1555166E-03 (-0.2000793E-03) number of electron 560.0000007 magnetization augmentation part 35.0937197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 0.9192 free energy = -0.677511770786E+03 energy without entropy= -0.677511770786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2051622E-04 (-0.4410346E-05) number of electron 560.0000007 magnetization augmentation part 35.0937197 magnetization free energy = -0.677511750270E+03 energy without entropy= -0.677511750270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2909797 Edisp (eV): -12.30577 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.62879 1127.62879 1127.62879 Ewald -5175.86117 -8233.03198 -7095.40901 0.00005 -0.00013 387.56137 Hartree 6035.00326 3986.07551 4431.48122 -0.00003 0.00002 275.03987 E(xc) -2508.65017 -2513.46305 -2509.48631 0.00017 0.00003 1.11171 Local -9117.00104 -4232.00298 -5586.65121 0.00225 0.00004 -647.48823 n-local -683.58620 -693.44517 -682.56930 0.00239 -0.00292 -2.37860 augment 157.03484 170.89629 155.29122 -0.00062 0.00021 -0.19383 Kinetic 10179.40313 10403.24580 10173.81191 0.06626 -0.00004 -13.82131 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98703 -14.99502 -13.76688 0.00000 -0.00000 0.45181 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-0.005416 20.12630 1.68379 7.03261 0.039971 -0.021830 0.020877 18.79061 1.68379 2.06193 -0.039971 -0.021830 -0.020877 8.82541 6.32345 2.19017 -0.039971 0.021830 -0.020877 10.16110 6.32345 7.16084 0.039971 0.021830 0.020877 3.69951 2.02020 3.09264 -0.006888 0.014964 0.004044 15.28701 2.02020 6.25837 0.006888 0.014964 -0.004044 25.25221 5.98704 6.13013 0.006888 -0.014964 -0.004044 13.66471 5.98704 2.96441 -0.006888 -0.014964 0.004044 22.70248 3.21745 2.46051 0.024904 -0.013882 0.013607 16.21444 3.21745 6.63403 -0.024904 -0.013882 -0.013607 6.24924 4.78979 6.76227 -0.024904 0.013882 -0.013607 12.73728 4.78979 2.58874 0.024904 0.013882 0.013607 13.21445 -0.00000 7.65361 -0.022154 0.000000 0.010458 5.77206 -0.00000 1.69740 0.022154 0.000000 -0.010458 12.24678 -0.00000 8.93238 0.001377 0.000000 -0.030967 6.73973 -0.00000 0.41863 -0.001377 0.000000 0.030967 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8175189773 eV energy without entropy= -689.8175189773 energy(sigma->0) = -689.81751898 d Force = 0.1005670E-03[-0.886E-04, 0.290E-03] d Energy = 0.4831279E-04 0.523E-04 d Force = 0.2778489E-02[ 0.209E-02, 0.347E-02] d Ewald =-0.4867219E+00 0.490E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2093870E-02 (-0.2219128E-01) number of electron 560.0000007 magnetization augmentation part 35.0938899 magnetization free energy = -0.677513864656E+03 energy without entropy= -0.677513864656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4952850E-03 (-0.5914776E-03) number of electron 560.0000007 magnetization augmentation part 35.0926148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 0.9564 free energy = -0.677514359941E+03 energy without entropy= -0.677514359941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5426947E-04 (-0.1262150E-04) number of electron 560.0000007 magnetization augmentation part 35.0926148 magnetization free energy = -0.677514305672E+03 energy without entropy= -0.677514305672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5614 2 -35.5614 3 -35.1954 4 -35.1954 5 -35.0919 6 -35.0919 7 -35.0919 8 -35.0919 9 -39.1329 10 -39.2290 11 -39.0763 12 -39.0763 13 -39.0698 14 -39.0697 15 -39.0698 16 -39.0697 17 -95.1482 18 -95.1482 19 -95.1482 20 -95.1482 21 -94.8880 22 -94.8880 23 -94.8880 24 -94.8880 25 -93.9022 26 -93.9022 27 -93.3989 28 -93.3989 29 -93.2499 30 -93.2499 31 -93.2499 32 -93.2499 33 -74.4460 34 -74.4460 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0.610E-06 0.801E+02 0.137E+02 -.287E-06 -.882E+02 -.401E+00 0.000E+00 0.813E+01 -.694E-03 0.323E-07 0.186E-03 ----------------------------------------------------------------------------------------------- 0.230E-09 0.543E-10 -.142E-12 -.849E-12 0.327E-12 -.128E-12 -.426E-13 0.444E-14 0.142E-13 -.311E-10 -.656E-11 -.516E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45389 -0.00000 3.87175 0.002451 -0.000000 -0.006986 5.53396 -0.00000 5.48031 -0.002451 -0.000000 0.006986 2.90211 -0.00000 8.85799 0.011564 -0.000000 0.004959 16.08573 -0.00000 0.49407 -0.011564 -0.000000 -0.004959 23.03484 4.91972 7.77402 -0.004172 -0.002783 0.007868 15.88400 4.91972 1.32317 0.004172 -0.002783 -0.007868 5.91850 3.08801 1.45061 0.004172 0.002783 -0.007868 13.06934 3.08801 7.90145 -0.004172 0.002783 0.007868 9.49392 -0.00000 4.67603 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51117 4.00386 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22.70364 3.21760 2.46216 0.015031 -0.012363 0.008612 16.21520 3.21760 6.63503 -0.015031 -0.012363 -0.008612 6.24970 4.79013 6.76247 -0.015031 0.012363 -0.008612 12.73814 4.79013 2.58959 0.015031 0.012363 0.008612 13.21555 -0.00000 7.65332 -0.014171 -0.000000 0.012225 5.77230 -0.00000 1.69874 0.014171 -0.000000 -0.012225 12.24690 -0.00000 8.93217 0.007551 -0.000000 -0.031071 6.74094 -0.00000 0.41988 -0.007551 -0.000000 0.031071 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8190653636 eV energy without entropy= -689.8190653636 energy(sigma->0) = -689.81906536 d Force = 0.1465751E-02[ 0.107E-02, 0.186E-02] d Energy = 0.1546386E-02-0.806E-04 d Force =-0.2581387E+00[-0.261E+00,-0.256E+00] d Ewald =-0.5051443E+00 0.247E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001546 1 .order -0.001563 -0.001942 -0.001184 (g-gl).g = 0.688E-02 g.g = 0.658E-02 gl.gl = 0.960E-02 g(Force) = 0.617E-02 g(Stress)= 0.406E-03 ortho = 0.516E-03 gamma = 0.71690 trial = 0.27945 opt step = 0.71637 (harmonic = 0.71637) maximal distance =0.00541341 next E = -689.820008 (d E = -0.00249) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1277880E-02 (-0.5286769E-01) number of electron 560.0000007 magnetization augmentation part 35.0936337 magnetization free energy = -0.677515637821E+03 energy without entropy= -0.677515637821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1096380E-02 (-0.1340061E-02) number of electron 560.0000007 magnetization augmentation part 35.0916535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 1.0033 free energy = -0.677516734201E+03 energy without entropy= -0.677516734201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1140019E-03 (-0.3485414E-04) number of electron 560.0000007 magnetization augmentation part 35.0913483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 1.0495 2.0516 free energy = -0.677516620199E+03 energy without entropy= -0.677516620199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3057149E-04 (-0.1919955E-04) number of electron 560.0000007 magnetization augmentation part 35.0913483 magnetization free energy = -0.677516589628E+03 energy without entropy= -0.677516589628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5606 2 -35.5606 3 -35.1962 4 -35.1962 5 -35.0936 6 -35.0936 7 -35.0936 8 -35.0936 9 -39.1282 10 -39.2233 11 -39.0781 12 -39.0781 13 -39.0695 14 -39.0695 15 -39.0695 16 -39.0695 17 -95.1519 18 -95.1519 19 -95.1519 20 -95.1519 21 -94.8804 22 -94.8804 23 -94.8804 24 -94.8804 25 -93.9030 26 -93.9030 27 -93.4000 28 -93.4000 29 -93.2523 30 -93.2523 31 -93.2523 32 -93.2523 33 -74.4387 34 -74.4387 35 -74.4387 36 -74.4387 37 -74.6426 38 -74.6426 39 -74.6426 40 -74.6426 41 -74.6435 42 -74.6435 43 -74.6435 44 -74.6435 45 -74.8184 46 -74.8184 47 -74.8184 48 -74.8184 49 -74.6287 50 -74.6287 51 -74.6287 52 -74.6287 53 -74.5379 54 -74.5379 55 -74.5379 56 -74.5379 57 -74.7221 58 -74.7221 59 -74.7221 60 -74.7221 61 -74.2204 62 -74.2204 63 -74.2204 64 -74.2204 65 -75.2140 66 -75.2140 67 -74.8945 68 -74.8945 69 -75.1262 70 -75.1262 71 -75.1262 72 -75.1262 73 -74.9001 74 -74.9001 75 -74.9001 76 -74.9001 77 -75.2900 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----------------------------------------------------------------------------------- 13.45491 -0.00000 3.87221 0.000249 -0.000000 -0.005865 5.53501 -0.00000 5.48149 -0.000249 -0.000000 0.005865 2.90426 -0.00000 8.85889 0.008907 -0.000000 0.006320 16.08566 -0.00000 0.49481 -0.008907 -0.000000 -0.006320 23.03595 4.92016 7.77705 -0.003558 -0.001344 0.004332 15.88591 4.92016 1.32426 0.003558 -0.001344 -0.004332 5.91994 3.08831 1.45046 0.003558 0.001344 -0.004332 13.06998 3.08831 7.90324 -0.003558 0.001344 0.004332 9.49496 -0.00000 4.67685 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51198 4.00424 4.73995 -0.000000 -0.000000 -0.000000 14.47794 4.00424 4.61375 -0.000000 -0.000000 -0.000000 19.73435 4.01083 2.12828 -0.016839 -0.008777 -0.015335 19.18750 4.01083 6.97303 0.016839 -0.008777 0.015335 9.22154 3.99764 7.09923 0.016839 0.008777 0.015335 9.76838 3.99764 2.25447 -0.016839 0.008777 -0.015335 21.36168 5.26045 4.69403 0.006596 0.029591 -0.005885 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-0.031218 6.74282 -0.00000 0.42185 -0.017108 -0.000000 0.031218 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8197648168 eV energy without entropy= -689.8197648168 energy(sigma->0) = -689.81976482 d Force = 0.5701365E-03[-0.537E-03, 0.168E-02] d Energy = 0.6994532E-03-0.129E-03 d Force =-0.4142935E+00[-0.421E+00,-0.408E+00] d Ewald =-0.8001488E+00 0.386E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.1913926E-02 (-0.9968881E-02) number of electron 560.0000007 magnetization augmentation part 35.0930994 magnetization free energy = -0.677518534125E+03 energy without entropy= -0.677518534125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1816518E-03 (-0.2368556E-03) number of electron 560.0000007 magnetization augmentation part 35.0911284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 0.9361 free energy = -0.677518715777E+03 energy without entropy= -0.677518715777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1482412E-04 (-0.5349101E-05) number of electron 560.0000007 magnetization augmentation part 35.0911284 magnetization free energy = -0.677518700952E+03 energy without entropy= -0.677518700952E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5616 2 -35.5616 3 -35.1969 4 -35.1969 5 -35.0945 6 -35.0945 7 -35.0945 8 -35.0945 9 -39.1285 10 -39.2236 11 -39.0793 12 -39.0793 13 -39.0705 14 -39.0705 15 -39.0705 16 -39.0705 17 -95.1513 18 -95.1513 19 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-38.6004 103 -38.3070 104 -38.3069 105 -38.3070 106 -38.3069 107 -38.5374 108 -38.5375 109 -38.5374 110 -38.5375 111 -39.0506 112 -39.0507 113 -39.0506 114 -39.0507 115 -38.7139 116 -38.7139 117 -38.7139 118 -38.7139 119 -38.6635 120 -38.6634 121 -38.6635 122 -38.6634 123 -38.5250 124 -38.5250 125 -38.5250 126 -38.5250 127 -38.5761 128 -38.5761 129 -38.7270 130 -38.7270 E-fermi : -0.2770 XC(G=0): -8.5187 alpha+bet : -7.6924 Fermi energy: -0.2769781381 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2771 2.00000 2 -28.2771 2.00000 3 -27.9292 2.00000 4 -27.9291 2.00000 5 -27.8222 2.00000 6 -27.8222 2.00000 7 -27.8161 2.00000 8 -27.8160 2.00000 9 -23.5612 2.00000 10 -23.5523 2.00000 11 -23.4970 2.00000 12 -23.4940 2.00000 13 -23.2994 2.00000 14 -23.2938 2.00000 15 -23.2387 2.00000 16 -23.2343 2.00000 17 -20.0732 2.00000 18 -20.0517 2.00000 19 -19.9942 2.00000 20 -19.9811 2.00000 21 -19.9448 2.00000 22 -19.9249 2.00000 23 -19.9201 2.00000 24 -19.9133 2.00000 25 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6.82910 0.007064 -0.000000 -0.014474 2.22226 -0.00000 5.73947 0.005551 -0.000000 0.013033 16.76889 -0.00000 3.61509 -0.005551 -0.000000 -0.013033 23.47900 6.21257 0.99354 -0.010692 0.002178 0.003897 15.44475 6.21257 8.10988 0.010692 0.002178 -0.003897 5.47845 1.79640 8.23545 0.010692 -0.002178 -0.003897 13.51270 1.79640 1.11911 -0.010692 -0.002178 0.003897 20.46279 3.86318 8.55956 -0.006608 0.035961 -0.014817 18.46096 3.86318 0.54386 0.006608 0.035961 0.014817 8.49466 4.14580 0.66943 0.006608 -0.035961 0.014817 10.49649 4.14580 8.68513 -0.006608 -0.035961 -0.014817 20.96308 4.15936 3.79247 0.014829 0.008834 0.034521 17.96067 4.15936 5.31095 -0.014829 0.008834 -0.034521 7.99437 3.84962 5.43652 -0.014829 -0.008834 -0.034521 10.99678 3.84962 3.91804 0.014829 -0.008834 0.034521 20.77408 5.06811 6.03587 0.032174 0.010597 -0.045928 18.14966 5.06811 3.06755 -0.032174 0.010597 0.045928 8.18337 2.94086 3.19312 -0.032174 -0.010597 0.045928 10.80779 2.94086 6.16144 0.032174 -0.010597 -0.045928 20.92080 6.57794 4.10987 0.007634 -0.026863 0.013928 18.00295 6.57794 4.99355 -0.007634 -0.026863 -0.013928 8.03665 1.43103 5.11912 -0.007634 0.026863 -0.013928 10.95450 1.43103 4.23544 0.007634 0.026863 0.013928 20.39427 1.45388 8.86134 -0.000966 -0.025744 0.002966 18.52948 1.45388 0.24208 0.000966 -0.025744 -0.002966 8.56318 6.55510 0.36765 0.000966 0.025744 -0.002966 10.42797 6.55510 8.98691 -0.000966 0.025744 0.002966 21.32374 2.96158 1.20450 0.001196 -0.005510 0.043348 17.60001 2.96158 7.89892 -0.001196 -0.005510 -0.043348 7.63371 5.04739 8.02449 -0.001196 0.005510 -0.043348 11.35744 5.04739 1.33007 0.001196 0.005510 0.043348 22.85041 5.33329 4.80597 -0.046485 -0.002623 0.006397 16.07334 5.33329 4.29745 0.046485 -0.002623 -0.006397 6.10704 2.67569 4.42302 0.046485 0.002623 -0.006397 12.88411 2.67569 4.93154 -0.046485 0.002623 0.006397 3.39609 2.68772 0.10039 0.096212 -0.008653 0.013078 15.59506 2.68772 9.25417 -0.096212 -0.008653 -0.013078 25.56136 5.32126 9.12860 -0.096212 0.008653 -0.013078 13.36239 5.32126 -0.02518 0.096212 0.008653 0.013078 0.79701 -0.00000 1.91924 0.006403 -0.000000 0.007910 18.19414 -0.00000 7.43532 -0.006403 -0.000000 -0.007910 10.01536 -0.00000 6.63701 0.003411 -0.000000 0.060536 8.97579 -0.00000 2.71755 -0.003411 -0.000000 -0.060536 3.64581 2.71824 6.10629 0.002415 0.014486 0.004158 15.34534 2.71824 3.24827 -0.002415 0.014486 -0.004158 25.31164 5.29073 3.12269 -0.002415 -0.014486 -0.004158 13.61211 5.29073 5.98072 0.002415 -0.014486 0.004158 20.46782 5.83240 1.46220 0.017948 0.005917 -0.013080 18.45593 5.83240 7.64122 -0.017948 0.005917 0.013080 8.48963 2.17658 7.76679 -0.017948 -0.005917 0.013080 10.50152 2.17658 1.58777 0.017948 -0.005917 -0.013080 19.81628 2.16648 6.23377 0.022928 -0.036656 0.022342 19.10747 2.16648 2.86965 -0.022928 -0.036656 -0.022342 9.14117 5.84249 2.99522 -0.022928 0.036656 -0.022342 9.84998 5.84249 6.35934 0.022928 0.036656 0.022342 3.61441 3.00189 3.18605 0.012250 -0.002891 0.008423 15.37674 3.00189 6.16851 -0.012250 -0.002891 -0.008423 25.34304 5.00708 6.04294 -0.012250 0.002891 -0.008423 13.58071 5.00708 3.06048 0.012250 0.002891 0.008423 12.27180 -0.00000 7.95079 -0.023245 -0.000000 -0.014949 6.71935 -0.00000 1.40377 0.023245 -0.000000 0.014949 1.77244 -0.00000 2.05756 -0.059327 -0.000000 0.022589 17.21871 -0.00000 7.29701 0.059327 -0.000000 -0.022589 0.40002 -0.00000 2.80644 -0.000908 -0.000000 -0.014475 18.59113 -0.00000 6.54812 0.000908 -0.000000 0.014475 10.92774 -0.00000 7.04673 -0.012683 -0.000000 -0.005581 8.06341 -0.00000 2.30783 0.012683 -0.000000 0.005581 9.41386 -0.00000 7.40079 0.019411 -0.000000 -0.023881 9.57729 -0.00000 1.95377 -0.019411 -0.000000 0.023881 4.25486 2.41700 6.84745 0.005718 0.003560 0.014795 14.73629 2.41700 2.50711 -0.005718 0.003560 -0.014795 24.70259 5.59198 2.38154 -0.005718 -0.003560 -0.014795 14.22116 5.59198 6.72187 0.005718 -0.003560 0.014795 3.10649 1.92146 5.86622 -0.001352 -0.001220 0.003796 15.88466 1.92146 3.48834 0.001352 -0.001220 -0.003796 25.85096 6.08751 3.36277 0.001352 0.001220 -0.003796 13.07279 6.08751 5.74065 -0.001352 0.001220 0.003796 21.35272 5.78405 1.02392 -0.007779 -0.000201 0.003350 17.57103 5.78405 8.07949 0.007779 -0.000201 -0.003350 7.60473 2.22493 8.20507 0.007779 0.000201 -0.003350 11.38642 2.22493 1.14949 -0.007779 0.000201 0.003350 20.66344 6.27171 2.32541 -0.011241 0.008091 0.017081 18.26031 6.27171 6.77801 0.011241 0.008091 -0.017081 8.29401 1.73727 6.90358 0.011241 -0.008091 -0.017081 10.69714 1.73727 2.45098 -0.011241 -0.008091 0.017081 20.49571 2.04331 5.54527 0.003196 0.023711 0.000737 18.42804 2.04331 3.55815 -0.003196 0.023711 -0.000737 8.46174 5.96567 3.68372 -0.003196 -0.023711 -0.000737 10.52941 5.96567 5.67084 0.003196 -0.023711 0.000737 20.13469 1.68246 7.03589 0.009773 0.026527 -0.031244 18.78906 1.68246 2.06753 -0.009773 0.026527 0.031244 8.82276 6.32652 2.19310 -0.009773 -0.026527 0.031244 10.16839 6.32652 7.16146 0.009773 -0.026527 -0.031244 3.70005 2.02058 3.09498 -0.007865 0.005802 -0.000535 15.29110 2.02058 6.25958 0.007865 0.005802 0.000535 25.25740 5.98840 6.13401 0.007865 -0.005802 0.000535 13.66635 5.98840 2.96941 -0.007865 -0.005802 -0.000535 22.70657 3.21794 2.46603 -0.005562 -0.009158 -0.002260 16.21718 3.21794 6.63739 0.005562 -0.009158 0.002260 6.25088 4.79104 6.76296 0.005562 0.009158 0.002260 12.74027 4.79104 2.59160 -0.005562 0.009158 -0.002260 13.21824 -0.00000 7.65283 0.001838 -0.000000 0.014744 5.77291 -0.00000 1.70173 -0.001838 -0.000000 -0.014744 12.24749 -0.00000 8.93164 0.019748 -0.000000 -0.026362 6.74366 -0.00000 0.42292 -0.019748 -0.000000 0.026362 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8206722291 eV energy without entropy= -689.8206722291 energy(sigma->0) = -689.82067223 d Force = 0.8144299E-03[ 0.782E-03, 0.847E-03] d Energy = 0.9074123E-03-0.930E-04 d Force =-0.7731652E-02[-0.755E-02,-0.791E-02] d Ewald =-0.4175683E+00 0.410E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000907 1 .order -0.000880 -0.000911 -0.000850 (g-gl).g = 0.117E-01 g.g = 0.101E-01 gl.gl = 0.658E-02 g(Force) = 0.995E-02 g(Stress)= 0.159E-03 ortho =-0.989E-03 gamma = 1.77429 trial = 0.10908 opt step = 0.43633 (harmonic = 1.61497) maximal distance =0.00586161 next E = -689.826510 (d E = -0.00674) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4177210E-02 (-0.8873993E-01) number of electron 560.0000007 magnetization augmentation part 35.0958369 magnetization free energy = -0.677522892986E+03 energy without entropy= -0.677522892986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1558576E-02 (-0.2048619E-02) number of electron 560.0000007 magnetization augmentation part 35.0900445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.677524451563E+03 energy without entropy= -0.677524451563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1411023E-03 (-0.5436899E-04) number of electron 560.0000007 magnetization augmentation part 35.0887203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 1.0548 1.7255 free energy = -0.677524310460E+03 energy without entropy= -0.677524310460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.5706277E-04 (-0.2745028E-04) number of electron 560.0000007 magnetization augmentation part 35.0887203 magnetization free energy = -0.677524253397E+03 energy without entropy= -0.677524253397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5618 2 -35.5618 3 -35.1962 4 -35.1962 5 -35.0928 6 -35.0928 7 -35.0928 8 -35.0928 9 -39.1304 10 -39.2299 11 -39.0817 12 -39.0817 13 -39.0760 14 -39.0760 15 -39.0760 16 -39.0760 17 -95.1509 18 -95.1509 19 -95.1509 20 -95.1509 21 -94.8822 22 -94.8822 23 -94.8822 24 -94.8822 25 -93.8992 26 -93.8992 27 -93.4029 28 -93.4029 29 -93.2544 30 -93.2544 31 -93.2544 32 -93.2544 33 -74.4439 34 -74.4439 35 -74.4439 36 -74.4439 37 -74.6447 38 -74.6447 39 -74.6447 40 -74.6447 41 -74.6405 42 -74.6405 43 -74.6405 44 -74.6405 45 -74.8213 46 -74.8212 47 -74.8213 48 -74.8212 49 -74.6337 50 -74.6337 51 -74.6337 52 -74.6337 53 -74.5409 54 -74.5409 55 -74.5409 56 -74.5409 57 -74.7217 58 -74.7217 59 -74.7217 60 -74.7217 61 -74.2121 62 -74.2121 63 -74.2121 64 -74.2121 65 -75.2225 66 -75.2225 67 -74.8887 68 -74.8887 69 -75.1297 70 -75.1298 71 -75.1297 72 -75.1298 73 -74.9032 74 -74.9032 75 -74.9032 76 -74.9032 77 -75.2968 78 -75.2968 79 -75.2968 80 -75.2968 81 -75.1712 82 -75.1712 83 -75.1712 84 -75.1712 85 -75.0634 86 -75.0634 87 -38.7294 88 -38.7294 89 -39.1177 90 -39.1177 91 -38.0200 92 -38.0200 93 -38.9619 94 -38.9619 95 -38.2812 96 -38.2812 97 -38.2812 98 -38.2812 99 -38.5989 100 -38.5989 101 -38.5989 102 -38.5989 103 -38.3108 104 -38.3107 105 -38.3108 106 -38.3107 107 -38.5422 108 -38.5423 109 -38.5422 110 -38.5423 111 -39.0519 112 -39.0520 113 -39.0519 114 -39.0520 115 -38.7153 116 -38.7153 117 -38.7153 118 -38.7153 119 -38.6661 120 -38.6661 121 -38.6661 122 -38.6661 123 -38.5300 124 -38.5300 125 -38.5300 126 -38.5300 127 -38.5804 128 -38.5804 129 -38.7360 130 -38.7360 E-fermi : -0.2797 XC(G=0): -8.5178 alpha+bet : -7.6909 Fermi energy: -0.2797206354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2774 2.00000 2 -28.2774 2.00000 3 -27.9286 2.00000 4 -27.9285 2.00000 5 -27.8208 2.00000 6 -27.8207 2.00000 7 -27.8147 2.00000 8 -27.8146 2.00000 9 -23.5595 2.00000 10 -23.5506 2.00000 11 -23.4954 2.00000 12 -23.4923 2.00000 13 -23.3010 2.00000 14 -23.2953 2.00000 15 -23.2403 2.00000 16 -23.2359 2.00000 17 -20.0778 2.00000 18 -20.0564 2.00000 19 -19.9973 2.00000 20 -19.9843 2.00000 21 -19.9461 2.00000 22 -19.9268 2.00000 23 -19.9214 2.00000 24 -19.9143 2.00000 25 -19.8428 2.00000 26 -19.8416 2.00000 27 -19.8412 2.00000 28 -19.8262 2.00000 29 -19.7375 2.00000 30 -19.7345 2.00000 31 -19.7123 2.00000 32 -19.7095 2.00000 33 -19.6975 2.00000 34 -19.6852 2.00000 35 -19.6845 2.00000 36 -19.6790 2.00000 37 -19.4270 2.00000 38 -19.3763 2.00000 39 -19.3752 2.00000 40 -19.3644 2.00000 41 -19.3312 2.00000 42 -19.3303 2.00000 43 -19.3205 2.00000 44 -19.3133 2.00000 45 -19.2968 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-------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1710527E-02 (-0.3572364E+00) number of electron 560.0000009 magnetization augmentation part 35.0993219 magnetization free energy = -0.677526020987E+03 energy without entropy= -0.677526020987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6397387E-02 (-0.8349495E-02) number of electron 560.0000009 magnetization augmentation part 35.0877025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 free energy = -0.677532418374E+03 energy without entropy= -0.677532418374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5667616E-03 (-0.2168678E-03) number of electron 560.0000009 magnetization augmentation part 35.0849668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 1.0542 1.7026 free energy = -0.677531851612E+03 energy without entropy= -0.677531851612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2248401E-03 (-0.1120973E-03) number of electron 560.0000009 magnetization augmentation part 35.0863121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.1803 0.9219 0.9219 free energy = -0.677531626772E+03 energy without entropy= -0.677531626772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.2275519E-05 (-0.1745743E-04) number of electron 560.0000009 magnetization augmentation part 35.0863121 magnetization free energy = -0.677531624497E+03 energy without entropy= -0.677531624497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5620 2 -35.5620 3 -35.1948 4 -35.1948 5 -35.0891 6 -35.0891 7 -35.0891 8 -35.0891 9 -39.1350 10 -39.2442 11 -39.0859 12 -39.0859 13 -39.0872 14 -39.0872 15 -39.0872 16 -39.0872 17 -95.1510 18 -95.1510 19 -95.1510 20 -95.1510 21 -94.8842 22 -94.8842 23 -94.8842 24 -94.8842 25 -93.8927 26 -93.8927 27 -93.4081 28 -93.4081 29 -93.2561 30 -93.2561 31 -93.2561 32 -93.2561 33 -74.4537 34 -74.4537 35 -74.4537 36 -74.4537 37 -74.6466 38 -74.6466 39 -74.6466 40 -74.6466 41 -74.6332 42 -74.6332 43 -74.6332 44 -74.6332 45 -74.8284 46 -74.8284 47 -74.8284 48 -74.8284 49 -74.6458 50 -74.6457 51 -74.6458 52 -74.6457 53 -74.5444 54 -74.5444 55 -74.5444 56 -74.5444 57 -74.7196 58 -74.7196 59 -74.7196 60 -74.7196 61 -74.1986 62 -74.1986 63 -74.1986 64 -74.1986 65 -75.2384 66 -75.2384 67 -74.8780 68 -74.8780 69 -75.1340 70 -75.1340 71 -75.1340 72 -75.1340 73 -74.9073 74 -74.9073 75 -74.9073 76 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0.43264 -0.043748 0.000000 -0.023776 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8227238380 eV energy without entropy= -689.8227238380 energy(sigma->0) = -689.82272384 d Force = 0.8441882E-04[-0.181E-02, 0.198E-02] d Energy = 0.1153298E-03-0.309E-04 d Force =-0.3337954E-01[-0.268E-01,-0.399E-01] d Ewald =-0.2484977E+01 0.245E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4940606E-02 (-0.1036030E+00) number of electron 560.0000008 magnetization augmentation part 35.0820058 magnetization free energy = -0.677526686166E+03 energy without entropy= -0.677526686166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1801974E-02 (-0.2402908E-02) number of electron 560.0000008 magnetization augmentation part 35.0884807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8818 0.8818 free energy = -0.677528488139E+03 energy without entropy= -0.677528488139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1765972E-03 (-0.6454443E-04) number of electron 560.0000008 magnetization augmentation part 35.0899074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 1.0856 1.6167 free energy = -0.677528311542E+03 energy without entropy= -0.677528311542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7370719E-04 (-0.3217209E-04) number of electron 560.0000008 magnetization augmentation part 35.0899074 magnetization free energy = -0.677528237835E+03 energy without entropy= -0.677528237835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5612 2 -35.5612 3 -35.1941 4 -35.1941 5 -35.0892 6 -35.0892 7 -35.0892 8 -35.0892 9 -39.1329 10 -39.2394 11 -39.0834 12 -39.0834 13 -39.0820 14 -39.0820 15 -39.0820 16 -39.0820 17 -95.1515 18 -95.1515 19 -95.1515 20 -95.1515 21 -94.8842 22 -94.8842 23 -94.8842 24 -94.8842 25 -93.8966 26 -93.8966 27 -93.4064 28 -93.4064 29 -93.2548 30 -93.2548 31 -93.2548 32 -93.2548 33 -74.4477 34 -74.4477 35 -74.4477 36 -74.4477 37 -74.6450 38 -74.6450 39 -74.6450 40 -74.6450 41 -74.6341 42 -74.6341 43 -74.6341 44 -74.6341 45 -74.8286 46 -74.8286 47 -74.8286 48 -74.8286 49 -74.6424 50 -74.6424 51 -74.6424 52 -74.6424 53 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----------------------------------------------------------------------------------------------- 0.189E-09 0.146E-09 0.901E-10 -.433E-12 0.456E-13 -.156E-12 -.178E-13 -.211E-13 0.178E-14 -.489E-11 -.385E-10 -.264E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45935 -0.00000 3.87402 -0.003495 -0.000000 -0.001254 5.53889 -0.00000 5.48552 0.003495 -0.000000 0.001254 2.91169 -0.00000 8.86199 0.008075 -0.000000 0.012833 16.08655 -0.00000 0.49754 -0.008075 -0.000000 -0.012833 23.04150 4.92216 7.78740 0.005694 0.001312 -0.003504 15.89320 4.92216 1.32814 -0.005694 0.001312 0.003504 5.92497 3.08971 1.45014 -0.005694 -0.001312 0.003504 13.07327 3.08971 7.90939 0.005694 -0.001312 -0.003504 9.49912 -0.00000 4.67977 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51501 4.00594 4.74077 -0.000000 -0.000000 -0.000000 14.48323 4.00594 4.61877 -0.000000 -0.000000 -0.000000 19.73929 4.01187 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6.76401 0.030203 0.003532 0.017291 12.74474 4.79326 2.59552 -0.030203 0.003532 -0.017291 13.22390 -0.00000 7.65266 0.019134 -0.000000 0.016010 5.77434 -0.00000 1.70687 -0.019134 -0.000000 -0.016010 12.24977 -0.00000 8.93038 0.035046 -0.000000 0.005630 6.74847 -0.00000 0.42915 -0.035046 -0.000000 -0.005630 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8232515066 eV energy without entropy= -689.8232515066 energy(sigma->0) = -689.82325151 d Force = 0.1554284E-03[-0.662E-03, 0.973E-03] d Energy = 0.5276686E-03-0.372E-03 d Force = 0.1521920E-01[ 0.171E-01, 0.133E-01] d Ewald = 0.1335990E+01-0.132E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3345309E-02 (-0.3389388E-01) number of electron 560.0000010 magnetization augmentation part 35.0922105 magnetization free energy = -0.677531656851E+03 energy without entropy= -0.677531656851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6892666E-03 (-0.8806647E-03) number of electron 560.0000010 magnetization augmentation part 35.0894039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.677532346118E+03 energy without entropy= -0.677532346118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7822771E-04 (-0.2504529E-04) number of electron 560.0000010 magnetization augmentation part 35.0894039 magnetization free energy = -0.677532267890E+03 energy without entropy= -0.677532267890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97769 -14.96384 -13.74514 0.00000 -0.00000 0.44749 ------------------------------------------------------------------------------------- Total -0.02567 0.14883 0.15596 0.00000 0.00000 -0.29255 in kB -0.02684 0.15562 0.16307 0.00000 0.00000 -0.30590 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.27 direct lattice vectors reciprocal lattice vectors 19.937230942 0.000000000 -0.242993880 0.050217184 -0.062402223 0.004903769 9.968615471 8.012535057 -0.121496940 0.000000000 0.124804446 0.000000000 -0.937770243 0.000000000 9.603262070 0.001270659 0.000000000 0.104255364 length of vectors 19.938711685 12.790182718 9.648940637 0.080248676 0.124804446 0.104263107 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.45997 -0.00000 3.87397 -0.003807 -0.000000 -0.000425 5.53949 -0.00000 5.48630 0.003807 -0.000000 0.000425 2.91298 -0.00000 8.86289 0.007722 -0.000000 0.012025 16.08648 -0.00000 0.49738 -0.007722 -0.000000 -0.012025 23.04223 4.92256 7.78885 0.007431 0.002266 -0.006081 15.89447 4.92256 1.32843 -0.007431 0.002266 0.006081 5.92585 3.08997 1.44992 -0.007431 -0.002266 0.006081 13.07361 3.08997 7.91034 0.007431 -0.002266 -0.006081 9.49973 -0.00000 4.68013 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51542 4.00627 4.74088 0.000000 -0.000000 -0.000000 14.48404 4.00627 4.61939 0.000000 -0.000000 -0.000000 19.73993 4.01206 2.13485 -0.006401 0.001577 -0.001648 19.19677 4.01206 6.98243 0.006401 0.001577 0.001648 9.22815 4.00047 7.10392 0.006401 -0.001577 0.001648 9.77131 4.00047 2.25634 -0.006401 -0.001577 -0.001648 21.36966 5.26529 4.70207 0.003443 -0.008564 0.008729 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20.50837 2.05375 5.55186 -0.001654 0.023977 0.001858 18.42832 2.05375 3.56542 0.001654 0.023977 -0.001858 8.45970 5.95879 3.68691 0.001654 -0.023977 -0.001858 10.53976 5.95879 5.67336 -0.001654 -0.023977 0.001858 20.14912 1.68185 7.03969 0.015183 0.022846 -0.011879 18.78757 1.68185 2.07758 -0.015183 0.022846 0.011879 8.81896 6.33068 2.19908 -0.015183 -0.022846 0.011879 10.18050 6.33068 7.16119 0.015183 -0.022846 -0.011879 3.70081 2.02148 3.09857 -0.003167 -0.009697 -0.005341 15.29866 2.02148 6.26170 0.003167 -0.009697 0.005341 25.26727 5.99105 6.14020 0.003167 0.009697 0.005341 13.66942 5.99105 2.97708 -0.003167 0.009697 -0.005341 22.71389 3.21872 2.47437 -0.007511 -0.007182 -0.004430 16.22280 3.21872 6.64290 0.007511 -0.007182 0.004430 6.25418 4.79381 6.76440 0.007511 0.007182 0.004430 12.74528 4.79381 2.59587 -0.007511 0.007182 -0.004430 13.22510 -0.00000 7.65249 0.001494 -0.000000 0.017885 5.77436 -0.00000 1.70778 -0.001494 -0.000000 -0.017885 12.25028 -0.00000 8.92990 0.033446 -0.000000 -0.009537 6.74918 -0.00000 0.43037 -0.033446 -0.000000 0.009537 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8254063108 eV energy without entropy= -689.8254063108 energy(sigma->0) = -689.82540631 d Force = 0.2217980E-02[ 0.136E-02, 0.308E-02] d Energy = 0.2154804E-02 0.632E-04 d Force = 0.5634264E+00[ 0.558E+00, 0.569E+00] d Ewald =-0.1190632E+00 0.682E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002155 1 .order -0.002178 -0.003018 -0.001337 (g-gl).g = 0.665E-02 g.g = 0.120E-01 gl.gl = 0.101E-01 g(Force) = 0.119E-01 g(Stress)= 0.171E-03 ortho = 0.123E-02 gamma = 0.65826 trial = 0.23490 opt step = 0.42173 (harmonic = 0.42173) maximal distance =0.00386043 next E = -689.825961 (d E = -0.00271) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1679483E-02 (-0.2099155E-01) number of electron 560.0000011 magnetization augmentation part 35.0907084 magnetization free energy = -0.677534025601E+03 energy without entropy= -0.677534025601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3680545E-03 (-0.5102469E-03) number of electron 560.0000011 magnetization augmentation part 35.0885956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 1.0748 free energy = -0.677534393655E+03 energy without entropy= -0.677534393655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4347272E-04 (-0.1728047E-04) number of electron 560.0000011 magnetization augmentation part 35.0885956 magnetization free energy = -0.677534350183E+03 energy without entropy= -0.677534350183E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5626 2 -35.5626 3 -35.1964 4 -35.1964 5 -35.0918 6 -35.0918 7 -35.0918 8 -35.0918 9 -39.1431 10 -39.2427 11 -39.0866 12 -39.0866 13 -39.0843 14 -39.0843 15 -39.0843 16 -39.0843 17 -95.1483 18 -95.1483 19 -95.1483 20 -95.1483 21 -94.8905 22 -94.8905 23 -94.8905 24 -94.8905 25 -93.8961 26 -93.8961 27 -93.4034 28 -93.4034 29 -93.2560 30 -93.2561 31 -93.2560 32 -93.2561 33 -74.4585 34 -74.4585 35 -74.4585 36 -74.4585 37 -74.6361 38 -74.6361 39 -74.6361 40 -74.6361 41 -74.6363 42 -74.6363 43 -74.6363 44 -74.6363 45 -74.8290 46 -74.8289 47 -74.8290 48 -74.8289 49 -74.6503 50 -74.6503 51 -74.6503 52 -74.6503 53 -74.5347 54 -74.5347 55 -74.5347 56 -74.5347 57 -74.7205 58 -74.7205 59 -74.7205 60 -74.7205 61 -74.2112 62 -74.2112 63 -74.2112 64 -74.2112 65 -75.2373 66 -75.2373 67 -74.8822 68 -74.8822 69 -75.1358 70 -75.1358 71 -75.1358 72 -75.1358 73 -74.9021 74 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----------------------------------------------------------------------------------- 13.46047 -0.00000 3.87393 -0.003951 -0.000000 -0.001336 5.53996 -0.00000 5.48692 0.003951 0.000000 0.001336 2.91400 -0.00000 8.86360 0.009464 0.000000 0.013586 16.08643 -0.00000 0.49725 -0.009464 -0.000000 -0.013586 23.04280 4.92288 7.79000 0.007096 0.003209 -0.006456 15.89547 4.92288 1.32866 -0.007096 0.003209 0.006456 5.92655 3.09018 1.44975 -0.007096 -0.003209 0.006456 13.07388 3.09018 7.91110 0.007096 -0.003209 -0.006456 9.50022 -0.00000 4.68043 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51575 4.00653 4.74098 0.000000 0.000000 0.000000 14.48468 4.00653 4.61988 0.000000 0.000000 0.000000 19.74043 4.01222 2.13524 -0.001783 0.003563 0.004410 19.19785 4.01222 6.98342 0.001783 0.003563 -0.004410 9.22892 4.00084 7.10452 0.001783 -0.003563 -0.004410 9.77151 4.00084 2.25634 -0.001783 -0.003563 0.004410 21.37061 5.26601 4.70296 -0.003509 -0.025522 -0.008479 17.56767 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-0.032121 -0.000000 0.022111 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8259966948 eV energy without entropy= -689.8259966948 energy(sigma->0) = -689.82599669 d Force = 0.6068765E-03[ 0.133E-03, 0.108E-02] d Energy = 0.5903841E-03 0.165E-04 d Force = 0.4404782E+00[ 0.437E+00, 0.444E+00] d Ewald =-0.1020960E+00 0.543E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1344528E-02 (-0.6007447E-02) number of electron 560.0000012 magnetization augmentation part 35.0888333 magnetization free energy = -0.677535738184E+03 energy without entropy= -0.677535738184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1103996E-03 (-0.1549606E-03) number of electron 560.0000012 magnetization augmentation part 35.0876075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 1.0753 free energy = -0.677535848583E+03 energy without entropy= -0.677535848583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1481488E-04 (-0.4629915E-05) number of electron 560.0000012 magnetization augmentation part 35.0876075 magnetization free energy = -0.677535833768E+03 energy without entropy= -0.677535833768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5615 2 -35.5615 3 -35.1967 4 -35.1967 5 -35.0926 6 -35.0926 7 -35.0926 8 -35.0926 9 -39.1451 10 -39.2425 11 -39.0873 12 -39.0873 13 -39.0847 14 -39.0847 15 -39.0847 16 -39.0847 17 -95.1469 18 -95.1469 19 -95.1469 20 -95.1469 21 -94.8929 22 -94.8929 23 -94.8929 24 -94.8929 25 -93.8969 26 -93.8969 27 -93.4023 28 -93.4023 29 -93.2563 30 -93.2563 31 -93.2563 32 -93.2563 33 -74.4558 34 -74.4558 35 -74.4558 36 -74.4558 37 -74.6384 38 -74.6384 39 -74.6384 40 -74.6384 41 -74.6350 42 -74.6350 43 -74.6350 44 -74.6350 45 -74.8261 46 -74.8261 47 -74.8261 48 -74.8261 49 -74.6474 50 -74.6474 51 -74.6474 52 -74.6474 53 -74.5393 54 -74.5393 55 -74.5393 56 -74.5393 57 -74.7196 58 -74.7195 59 -74.7196 60 -74.7195 61 -74.2173 62 -74.2173 63 -74.2173 64 -74.2173 65 -75.2384 66 -75.2384 67 -74.8819 68 -74.8819 69 -75.1364 70 -75.1364 71 -75.1364 72 -75.1364 73 -74.9001 74 -74.9001 75 -74.9001 76 -74.9001 77 -75.3095 78 -75.3095 79 -75.3095 80 -75.3095 81 -75.1686 82 -75.1686 83 -75.1686 84 -75.1686 85 -75.0702 86 -75.0702 87 -38.7493 88 -38.7493 89 -39.1357 90 -39.1357 91 -38.0208 92 -38.0208 93 -38.9693 94 -38.9693 95 -38.2921 96 -38.2921 97 -38.2921 98 -38.2921 99 -38.6085 100 -38.6085 101 -38.6085 102 -38.6085 103 -38.3031 104 -38.3030 105 -38.3031 106 -38.3030 107 -38.5341 108 -38.5342 109 -38.5341 110 -38.5342 111 -39.0747 112 -39.0747 113 -39.0747 114 -39.0747 115 -38.7499 116 -38.7499 117 -38.7499 118 -38.7499 119 -38.6588 120 -38.6588 121 -38.6588 122 -38.6588 123 -38.5162 124 -38.5162 125 -38.5162 126 -38.5162 127 -38.5765 128 -38.5765 129 -38.7371 130 -38.7371 E-fermi : -0.2828 XC(G=0): -8.5161 alpha+bet : -7.6878 Fermi energy: -0.2827611354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2771 2.00000 2 -28.2771 2.00000 3 -27.9291 2.00000 4 -27.9290 2.00000 5 -27.8205 2.00000 6 -27.8204 2.00000 7 -27.8144 2.00000 8 -27.8143 2.00000 9 -23.5699 2.00000 10 -23.5610 2.00000 11 -23.5061 2.00000 12 -23.5031 2.00000 13 -23.2897 2.00000 14 -23.2839 2.00000 15 -23.2290 2.00000 16 -23.2245 2.00000 17 -20.0988 2.00000 18 -20.0769 2.00000 19 -20.0197 2.00000 20 -20.0046 2.00000 21 -19.9464 2.00000 22 -19.9266 2.00000 23 -19.9221 2.00000 24 -19.9175 2.00000 25 -19.8627 2.00000 26 -19.8482 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-.245E+01 -.159E-02 -.341E-07 -.118E-02 0.136E+02 -.966E-07 -.802E+02 -.140E+02 0.289E-06 0.884E+02 0.451E+00 0.000E+00 -.814E+01 0.118E-02 0.315E-07 0.279E-04 -.136E+02 0.966E-07 0.802E+02 0.140E+02 -.289E-06 -.884E+02 -.451E+00 0.000E+00 0.814E+01 -.118E-02 -.315E-07 -.279E-04 ----------------------------------------------------------------------------------------------- 0.105E-09 0.322E-10 0.285E-09 0.508E-12 0.434E-12 -.114E-12 0.533E-14 0.160E-13 0.355E-14 -.185E-10 0.190E-10 -.405E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46042 -0.00000 3.87354 -0.004866 -0.000000 -0.000736 5.54002 -0.00000 5.48710 0.004866 -0.000000 0.000736 2.91430 -0.00000 8.86410 0.008374 -0.000000 0.012649 16.08615 -0.00000 0.49654 -0.008374 -0.000000 -0.012649 23.04276 4.92311 7.78982 0.006238 0.003727 -0.007959 15.89568 4.92311 1.32838 -0.006238 0.003727 0.007959 5.92668 3.09026 1.44960 -0.006238 -0.003727 0.007959 13.07377 3.09026 7.91104 0.006238 -0.003727 -0.007959 9.50022 -0.00000 4.68032 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51573 4.00669 4.74093 0.000000 -0.000000 0.000000 14.48472 4.00669 4.61971 0.000000 -0.000000 0.000000 19.74043 4.01237 2.13490 -0.002848 0.003909 0.005346 19.19800 4.01237 6.98330 0.002848 0.003909 -0.005346 9.22901 4.00100 7.10452 0.002848 -0.003909 -0.005346 9.77144 4.00100 2.25612 -0.002848 -0.003909 0.005346 21.37069 5.26604 4.70265 -0.000617 -0.008758 0.005146 17.56774 5.26604 4.41555 0.000617 -0.008758 -0.005146 7.59875 2.74733 4.53677 0.000617 0.008758 -0.005146 11.40170 2.74733 4.82387 -0.000617 0.008758 0.005146 17.07058 2.75425 9.27842 0.005791 0.005436 -0.025995 21.86786 2.75425 -0.16021 -0.005791 0.005436 0.025995 11.89886 5.25912 -0.03899 -0.005791 -0.005436 0.025995 7.10159 5.25912 9.39963 0.005791 -0.005436 -0.025995 3.94025 -0.00000 2.53438 -0.011334 -0.000000 0.007314 15.06020 -0.00000 6.82626 0.011334 -0.000000 -0.007314 2.22980 -0.00000 5.74971 0.007551 -0.000000 0.010892 16.77065 -0.00000 3.61093 -0.007551 -0.000000 -0.010892 23.48250 6.21837 1.00224 -0.007797 -0.001434 0.012114 15.45594 6.21837 8.11597 0.007797 -0.001434 -0.012114 5.48694 1.79500 8.23719 0.007797 0.001434 -0.012114 13.51350 1.79500 1.12345 -0.007797 0.001434 0.012114 20.47298 3.86557 8.56744 -0.000533 -0.024220 0.013585 18.46545 3.86557 0.55077 0.000533 -0.024220 -0.013585 8.49646 4.14780 0.67199 0.000533 0.024220 -0.013585 10.50399 4.14780 8.68866 -0.000533 0.024220 0.013585 20.97069 4.16249 3.80278 -0.017211 0.003760 -0.005308 17.96774 4.16249 5.31543 0.017211 0.003760 0.005308 7.99875 3.85088 5.43664 0.017211 -0.003760 0.005308 11.00170 3.85088 3.92400 -0.017211 -0.003760 -0.005308 20.78457 5.07473 6.04371 -0.016027 -0.008169 0.011441 18.15387 5.07473 3.07450 0.016027 -0.008169 -0.011441 8.18487 2.93864 3.19572 0.016027 0.008169 -0.011441 10.81558 2.93864 6.16493 -0.016027 0.008169 0.011441 20.92774 6.58217 4.11826 0.004920 -0.008145 -0.011357 18.01069 6.58217 4.99994 -0.004920 -0.008145 0.011357 8.04170 1.43121 5.12116 -0.004920 0.008145 0.011357 10.95875 1.43121 4.23948 0.004920 0.008145 -0.011357 20.40555 1.45250 8.86982 0.006561 0.012365 -0.000102 18.53289 1.45250 0.24839 -0.006561 0.012365 0.000102 8.56390 6.56087 0.36961 -0.006561 -0.012365 0.000102 10.43655 6.56087 8.99103 0.006561 -0.012365 -0.000102 21.33235 2.96063 1.21621 -0.010460 -0.000574 -0.007685 17.60608 2.96063 7.90199 0.010460 -0.000574 0.007685 7.63709 5.05274 8.02321 0.010460 0.000574 0.007685 11.36336 5.05274 1.33743 -0.010460 0.000574 -0.007685 22.85727 5.33588 4.81302 0.017294 0.017517 -0.004347 16.08116 5.33588 4.30518 -0.017294 0.017517 0.004347 6.11217 2.67749 4.42640 -0.017294 -0.017517 0.004347 12.88828 2.67749 4.93424 0.017294 -0.017517 -0.004347 3.39928 2.68906 0.10267 -0.000963 -0.009022 -0.013797 15.60117 2.68906 9.25797 0.000963 -0.009022 0.013797 25.57016 5.32432 9.13676 0.000963 0.009022 0.013797 13.36828 5.32432 -0.01855 -0.000963 0.009022 -0.013797 0.78845 -0.00000 1.92279 -0.012874 -0.000000 -0.003263 18.21200 -0.00000 7.43785 0.012874 -0.000000 0.003263 10.02228 -0.00000 6.64489 -0.020592 -0.000000 -0.017266 8.97817 -0.00000 2.71575 0.020592 -0.000000 0.017266 3.64846 2.72306 6.11088 0.009675 0.003040 0.003232 15.35198 2.72306 3.24976 -0.009675 0.003040 -0.003232 25.32098 5.29031 3.12854 -0.009675 -0.003040 -0.003232 13.61746 5.29031 5.98966 0.009675 -0.003040 0.003232 20.47178 5.83604 1.46990 0.014078 -0.001114 0.011841 18.46666 5.83604 7.64830 -0.014078 -0.001114 -0.011841 8.49766 2.17733 7.76952 -0.014078 0.001114 -0.011841 10.50278 2.17733 1.59112 0.014078 0.001114 0.011841 19.83188 2.17065 6.24235 -0.014022 -0.001413 -0.019861 19.10655 2.17065 2.87585 0.014022 -0.001413 0.019861 9.13756 5.84272 2.99707 0.014022 0.001413 0.019861 9.86289 5.84272 6.36357 -0.014022 0.001413 -0.019861 3.61713 3.00323 3.18787 -0.004640 -0.003534 0.000206 15.38332 3.00323 6.17277 0.004640 -0.003534 -0.000206 25.35231 5.01014 6.05156 0.004640 0.003534 -0.000206 13.58612 5.01014 3.06665 -0.004640 0.003534 0.000206 12.27840 -0.00000 7.94815 0.001983 -0.000000 -0.005917 6.72205 -0.00000 1.41250 -0.001983 -0.000000 0.005917 1.76208 -0.00000 2.06581 -0.014025 -0.000000 0.019096 17.23836 -0.00000 7.29483 0.014025 -0.000000 -0.019096 0.38815 -0.00000 2.80816 -0.013638 -0.000000 -0.003084 18.61230 -0.00000 6.55248 0.013638 -0.000000 0.003084 10.93367 -0.00000 7.05628 0.010532 -0.000000 -0.013163 8.06678 -0.00000 2.30436 -0.010532 -0.000000 0.013163 9.41876 -0.00000 7.40596 -0.003549 -0.000000 0.011983 9.58169 -0.00000 1.95469 0.003549 -0.000000 -0.011983 4.25933 2.42122 6.85015 0.007936 0.007742 0.016307 14.74112 2.42122 2.51049 -0.007936 0.007742 -0.016307 24.71011 5.59215 2.38927 -0.007936 -0.007742 -0.016307 14.22832 5.59215 6.72894 0.007936 -0.007742 0.016307 3.11292 1.92397 5.86981 -0.006077 0.001243 0.004664 15.88753 1.92397 3.49083 0.006077 0.001243 -0.004664 25.85652 6.08941 3.36961 0.006077 -0.001243 -0.004664 13.08191 6.08941 5.74860 -0.006077 -0.001243 0.004664 21.36054 5.78924 1.03931 0.000292 0.000618 -0.005779 17.57790 5.78924 8.07890 -0.000292 0.000618 0.005779 7.60890 2.22413 8.20012 -0.000292 -0.000618 0.005779 11.39155 2.22413 1.16053 0.000292 -0.000618 -0.005779 20.66025 6.27507 2.33523 -0.011651 0.003974 0.003965 18.27819 6.27507 6.78297 0.011651 0.003974 -0.003965 8.30920 1.73830 6.90419 0.011651 -0.003974 -0.003965 10.69125 1.73830 2.45645 -0.011651 -0.003974 0.003965 20.51055 2.05670 5.55225 0.016826 0.018486 -0.013932 18.42788 2.05670 3.56595 -0.016826 0.018486 0.013932 8.45889 5.95668 3.68717 -0.016826 -0.018486 0.013932 10.54156 5.95668 5.67347 0.016826 -0.018486 -0.013932 20.15199 1.68226 7.03922 0.027359 0.006151 0.011068 18.78644 1.68226 2.07899 -0.027359 0.006151 -0.011068 8.81745 6.33111 2.20021 -0.027359 -0.006151 -0.011068 10.18300 6.33111 7.16043 0.027359 -0.006151 0.011068 3.70065 2.02147 3.09912 0.000010 0.004962 -0.001500 15.29980 2.02147 6.26152 -0.000010 0.004962 0.001500 25.26879 5.99191 6.14030 -0.000010 -0.004962 0.001500 13.66964 5.99191 2.97791 0.000010 -0.004962 -0.001500 22.71487 3.21874 2.47479 0.011163 -0.008020 0.007780 16.22357 3.21874 6.64342 -0.011163 -0.008020 -0.007780 6.25457 4.79463 6.76464 -0.011163 0.008020 -0.007780 12.74587 4.79463 2.59600 0.011163 0.008020 0.007780 13.22599 -0.00000 7.65223 -0.013215 -0.000000 0.013564 5.77446 -0.00000 1.70842 0.013215 -0.000000 -0.013564 12.25093 -0.00000 8.92877 0.027406 -0.000000 -0.019102 6.74952 -0.00000 0.43187 -0.027406 -0.000000 0.019102 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8268190590 eV energy without entropy= -689.8268190590 energy(sigma->0) = -689.82681906 d Force = 0.8266889E-03[ 0.653E-03, 0.100E-02] d Energy = 0.8223642E-03 0.432E-05 d Force = 0.2073916E+00[ 0.207E+00, 0.208E+00] d Ewald =-0.1667836E+00 0.374E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000822 1 .order -0.000835 -0.001010 -0.000660 (g-gl).g = 0.366E-02 g.g = 0.353E-02 gl.gl = 0.120E-01 g(Force) = 0.346E-02 g(Stress)= 0.724E-04 ortho = 0.600E-03 gamma = 0.30418 trial = 0.27226 opt step = 0.78477 (harmonic = 0.78477) maximal distance =0.00295522 next E = -689.827453 (d E = -0.00146) -------------------------------------------------------------------------------------------------------- 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: 5.7 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.031 6.010 0.208 8.249 2 2.031 6.010 0.208 8.249 3 2.052 6.051 0.263 8.367 4 2.052 6.051 0.263 8.367 5 2.037 6.033 0.242 8.312 6 2.037 6.033 0.242 8.312 7 2.037 6.033 0.242 8.312 8 2.037 6.033 0.242 8.312 9 0.255 0.396 0.266 0.917 10 0.249 0.382 0.256 0.887 11 0.262 0.403 0.266 0.932 12 0.262 0.403 0.266 0.932 13 0.254 0.383 0.252 0.888 14 0.254 0.383 0.252 0.888 15 0.254 0.383 0.252 0.888 16 0.254 0.383 0.252 0.888 17 1.048 1.903 0.824 3.775 18 1.048 1.903 0.824 3.775 19 1.048 1.903 0.824 3.775 20 1.048 1.903 0.824 3.775 21 1.049 1.900 0.818 3.767 22 1.049 1.900 0.818 3.767 23 1.049 1.900 0.818 3.767 24 1.049 1.900 0.818 3.767 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 2.857 0.003 4.178 31 1.317 2.858 0.003 4.178 32 1.317 2.857 0.003 4.178 33 1.261 2.928 0.015 4.204 34 1.261 2.928 0.015 4.204 35 1.261 2.928 0.015 4.204 36 1.261 2.928 0.015 4.204 37 1.263 2.925 0.016 4.203 38 1.263 2.925 0.016 4.203 39 1.263 2.925 0.016 4.203 40 1.263 2.925 0.016 4.203 41 1.262 2.924 0.016 4.203 42 1.262 2.924 0.016 4.203 43 1.262 2.924 0.016 4.203 44 1.262 2.924 0.016 4.203 45 1.258 2.924 0.014 4.196 46 1.258 2.924 0.014 4.196 47 1.258 2.924 0.014 4.196 48 1.258 2.924 0.014 4.196 49 1.256 2.922 0.013 4.191 50 1.256 2.922 0.013 4.191 51 1.256 2.922 0.013 4.191 52 1.256 2.922 0.013 4.191 53 1.260 2.920 0.015 4.195 54 1.260 2.920 0.015 4.195 55 1.260 2.920 0.015 4.195 56 1.260 2.920 0.015 4.195 57 1.259 2.925 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 2.968 0.013 4.224 74 1.242 2.968 0.013 4.224 75 1.242 2.968 0.013 4.224 76 1.242 2.968 0.013 4.224 77 1.238 2.976 0.013 4.228 78 1.238 2.976 0.013 4.228 79 1.238 2.976 0.013 4.228 80 1.238 2.976 0.013 4.228 81 1.232 2.991 0.012 4.235 82 1.232 2.991 0.012 4.235 83 1.232 2.991 0.012 4.235 84 1.232 2.991 0.012 4.235 85 1.238 2.965 0.012 4.216 86 1.238 2.965 0.012 4.216 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 0.154 100 0.147 0.006 0.000 0.154 101 0.147 0.006 0.000 0.154 102 0.147 0.006 0.000 0.154 103 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 0.149 0.006 0.000 0.155 116 0.149 0.006 0.000 0.155 117 0.149 0.006 0.000 0.155 118 0.149 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 0.147 0.006 0.000 0.154 128 0.147 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 111.40 248.70 11.33 371.44 total amount of memory used by VASP MPI-rank0 640025. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 457906. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 84074. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 73960.688 User time (sec): 73933.578 System time (sec): 27.111 Elapsed time (sec): 74140.446 Maximum memory used (kb): 694764. Average memory used (kb): N/A Minor page faults: 1921423 Major page faults: 0 Voluntary context switches: 4706