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 2023.03.03 10:10:13 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_750_D2_0.02_e5_accurate PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0004 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0009 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_222_750_D2_0.02_e5_accurate positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.695 0.000 0.421- 45 2.90 48 2.90 60 2.93 57 2.93 29 3.27 32 3.27 28 3.31 26 3.35 20 3.56 17 3.56 9 4.03 4 4.27 2 0.305 0.000 0.579- 47 2.90 46 2.90 58 2.93 59 2.93 30 3.27 31 3.27 27 3.31 25 3.35 18 3.56 19 3.56 9 4.03 3 4.27 3 0.190 0.000 0.929- 61 2.85 64 2.85 49 2.86 52 2.86 27 3.18 30 3.20 31 3.20 25 3.26 22 3.46 23 3.46 10 3.92 2 4.27 6 4.30 7 4.30 4 0.810 0.000 0.071- 62 2.85 63 2.85 50 2.86 51 2.86 28 3.18 32 3.20 29 3.20 26 3.26 21 3.46 24 3.46 10 3.92 1 4.27 8 4.30 5 4.30 5 0.888 0.615 0.841- 41 2.85 61 2.87 33 2.88 63 2.88 83 2.89 69 2.96 57 3.01 29 3.14 85 3.19 22 3.45 17 3.52 11 3.69 7 4.01 14 4.02 4 4.30 6 0.497 0.615 0.159- 42 2.85 62 2.87 34 2.88 64 2.88 84 2.89 70 2.96 58 3.01 30 3.14 86 3.19 21 3.45 18 3.52 12 3.69 8 4.01 13 4.02 3 4.30 7 0.112 0.385 0.159- 43 2.85 63 2.87 35 2.88 61 2.88 81 2.89 71 2.96 59 3.01 31 3.14 86 3.19 24 3.45 19 3.52 11 3.69 5 4.01 16 4.02 3 4.30 8 0.503 0.385 0.841- 44 2.85 64 2.87 36 2.88 62 2.88 82 2.89 72 2.96 60 3.01 32 3.14 85 3.19 23 3.45 20 3.52 12 3.69 6 4.01 15 4.02 4 4.30 9 0.500 0.000 0.500- 67 2.03 68 2.03 46 2.09 48 2.09 47 2.09 45 2.09 1 4.03 2 4.03 10 0.000 0.000 0.000- 65 2.08 66 2.08 51 2.08 52 2.08 49 2.08 50 2.08 3 3.92 4 3.92 11 0.000 0.500 0.500- 81 2.05 83 2.05 69 2.07 71 2.07 57 2.10 59 2.10 5 3.69 7 3.69 12 0.500 0.500 0.500- 82 2.05 84 2.05 70 2.07 72 2.07 58 2.10 60 2.10 6 3.69 8 3.69 13 0.752 0.500 0.247- 34 2.04 73 2.08 37 2.08 78 2.08 53 2.11 42 2.12 6 4.02 14 0.748 0.500 0.753- 33 2.04 74 2.08 38 2.08 77 2.08 54 2.11 41 2.12 5 4.02 15 0.248 0.500 0.753- 36 2.04 75 2.08 39 2.08 80 2.08 55 2.11 44 2.12 8 4.02 16 0.252 0.500 0.247- 35 2.04 76 2.08 40 2.08 79 2.08 56 2.11 43 2.12 7 4.02 17 0.767 0.657 0.517- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.52 1 3.56 18 0.575 0.657 0.483- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.52 2 3.56 19 0.233 0.343 0.483- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.52 2 3.56 20 0.425 0.343 0.517- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.52 1 3.56 21 0.731 0.343 0.989- 62 1.47 34 1.49 54 1.49 50 1.51 6 3.45 4 3.46 22 0.926 0.343 0.011- 61 1.47 33 1.49 53 1.49 49 1.51 5 3.45 3 3.46 23 0.269 0.657 0.011- 64 1.47 36 1.49 56 1.49 52 1.51 8 3.45 3 3.46 24 0.074 0.657 0.989- 63 1.47 35 1.49 55 1.49 51 1.51 7 3.45 4 3.46 25 0.210 0.000 0.270- 3 3.26 2 3.35 26 0.790 0.000 0.730- 4 3.26 1 3.35 27 0.141 0.000 0.604- 3 3.18 2 3.31 28 0.859 0.000 0.396- 4 3.18 1 3.31 29 0.796 0.776 0.135- 5 3.14 4 3.20 1 3.27 30 0.428 0.776 0.865- 6 3.14 3 3.20 2 3.27 31 0.204 0.224 0.865- 7 3.14 3 3.20 2 3.27 32 0.572 0.224 0.135- 8 3.14 4 3.20 1 3.27 33 0.829 0.482 0.919- 22 1.49 14 2.04 5 2.88 34 0.689 0.482 0.081- 21 1.49 13 2.04 6 2.88 35 0.171 0.518 0.081- 24 1.49 16 2.04 7 2.88 36 0.311 0.518 0.919- 23 1.49 15 2.04 8 2.88 37 0.812 0.519 0.423- 17 1.48 13 2.08 38 0.669 0.519 0.577- 18 1.48 14 2.08 39 0.188 0.481 0.577- 19 1.48 15 2.08 40 0.331 0.481 0.423- 20 1.48 16 2.08 41 0.756 0.634 0.657- 17 1.48 14 2.12 5 2.85 42 0.610 0.634 0.343- 18 1.48 13 2.12 6 2.85 43 0.244 0.366 0.343- 19 1.48 16 2.12 7 2.85 44 0.390 0.366 0.657- 20 1.48 15 2.12 8 2.85 45 0.660 0.821 0.456- 17 1.51 9 2.09 1 2.90 46 0.518 0.821 0.544- 18 1.51 9 2.09 2 2.90 47 0.340 0.179 0.544- 19 1.51 9 2.09 2 2.90 48 0.482 0.179 0.456- 20 1.51 9 2.09 1 2.90 49 0.978 0.181 0.951- 22 1.51 10 2.08 3 2.86 50 0.841 0.181 0.049- 21 1.51 10 2.08 4 2.86 51 0.022 0.819 0.049- 24 1.51 10 2.08 4 2.86 52 0.159 0.819 0.951- 23 1.51 10 2.08 3 2.86 53 0.893 0.369 0.155- 22 1.49 13 2.11 54 0.738 0.369 0.845- 21 1.49 14 2.11 55 0.107 0.631 0.845- 24 1.49 15 2.11 56 0.262 0.631 0.155- 23 1.49 16 2.11 57 0.838 0.666 0.530- 17 1.49 11 2.10 1 2.93 5 3.01 58 0.495 0.666 0.470- 18 1.49 12 2.10 2 2.93 6 3.01 59 0.162 0.334 0.470- 19 1.49 11 2.10 2 2.93 7 3.01 60 0.505 0.334 0.530- 20 1.49 12 2.10 1 2.93 8 3.01 61 0.004 0.336 0.015- 22 1.47 3 2.85 5 2.87 7 2.88 62 0.661 0.336 0.985- 21 1.47 4 2.85 6 2.87 8 2.88 63 0.996 0.664 0.985- 24 1.47 4 2.85 7 2.87 5 2.88 64 0.339 0.664 0.015- 23 1.47 3 2.85 8 2.87 6 2.88 65 0.048 0.000 0.202- 89 0.97 87 0.98 10 2.08 66 0.952 0.000 0.798- 90 0.97 88 0.98 10 2.08 67 0.535 0.000 0.706- 93 0.97 91 1.00 9 2.03 68 0.465 0.000 0.294- 94 0.97 92 1.00 9 2.03 69 0.043 0.341 0.643- 99 0.99 95 1.01 11 2.07 5 2.96 70 0.617 0.341 0.357- 100 0.99 96 1.01 12 2.07 6 2.96 71 0.957 0.659 0.357- 101 0.99 97 1.01 11 2.07 7 2.96 72 0.383 0.659 0.643- 102 0.99 98 1.01 12 2.07 8 2.96 73 0.671 0.728 0.179- 107 0.99 103 0.99 13 2.08 74 0.601 0.728 0.821- 108 0.99 104 0.99 14 2.08 75 0.329 0.272 0.821- 109 0.99 105 0.99 15 2.08 76 0.399 0.272 0.179- 110 0.99 106 0.99 16 2.08 77 0.891 0.271 0.675- 111 0.97 115 0.99 14 2.08 78 0.837 0.271 0.325- 112 0.97 116 0.99 13 2.08 79 0.109 0.729 0.325- 113 0.97 117 0.99 16 2.08 80 0.163 0.729 0.675- 114 0.97 118 0.99 15 2.08 81 0.010 0.374 0.337- 123 0.99 119 0.99 11 2.05 7 2.89 82 0.615 0.374 0.663- 124 0.99 120 0.99 12 2.05 8 2.89 83 0.990 0.626 0.663- 125 0.99 121 0.99 11 2.05 5 2.89 84 0.385 0.626 0.337- 126 0.99 122 0.99 12 2.05 6 2.89 85 0.655 0.000 0.844- 129 0.98 127 0.99 5 3.19 8 3.19 86 0.345 0.000 0.156- 130 0.98 128 0.99 7 3.19 6 3.19 87 0.098 0.000 0.220- 65 0.98 88 0.902 0.000 0.780- 66 0.98 89 0.032 0.000 0.293- 65 0.97 90 0.968 0.000 0.707- 66 0.97 91 0.583 0.000 0.749- 67 1.00 92 0.417 0.000 0.251- 68 1.00 93 0.509 0.000 0.785- 67 0.97 94 0.491 0.000 0.215- 68 0.97 95 0.096 0.303 0.720- 69 1.01 96 0.601 0.303 0.280- 70 1.01 97 0.904 0.697 0.280- 71 1.01 98 0.399 0.697 0.720- 72 1.01 99 0.065 0.241 0.617- 69 0.99 100 0.695 0.241 0.383- 70 0.99 101 0.935 0.759 0.383- 71 0.99 102 0.305 0.759 0.617- 72 0.99 103 0.716 0.723 0.136- 73 0.99 104 0.561 0.723 0.864- 74 0.99 105 0.284 0.277 0.864- 75 0.99 106 0.439 0.277 0.136- 76 0.99 107 0.656 0.783 0.270- 73 0.99 108 0.561 0.783 0.730- 74 0.99 109 0.344 0.217 0.730- 75 0.99 110 0.439 0.217 0.270- 76 0.99 111 0.928 0.260 0.604- 77 0.97 112 0.812 0.260 0.396- 78 0.97 113 0.072 0.740 0.396- 79 0.97 114 0.188 0.740 0.604- 80 0.97 115 0.942 0.211 0.759- 77 0.99 116 0.847 0.211 0.241- 78 0.99 117 0.058 0.789 0.241- 79 0.99 118 0.153 0.789 0.759- 80 0.99 119 0.075 0.252 0.328- 81 0.99 120 0.673 0.252 0.672- 82 0.99 121 0.925 0.748 0.672- 83 0.99 122 0.327 0.748 0.328- 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 0.701 0.000 0.814- 85 0.99 128 0.299 0.000 0.186- 86 0.99 129 0.659 0.000 0.946- 85 0.98 130 0.341 0.000 0.054- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.9007599129 B/A-ratio = 0.8057923662 C/A-ratio = 0.4839300061 COS(beta) = -0.1080347918 Lattice vectors: A1 = ( 9.9497170500, -8.0179402100, -0.1148560100) A2 = ( 9.9497170500, 8.0179402100, -0.1148560100) A3 = ( -0.9298539300, 0.0000000000, 9.5855800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1527.6904 direct lattice vectors reciprocal lattice vectors 19.899434100 0.000000000 -0.229712020 0.050309021 -0.062360156 0.004880251 9.949717050 8.017940210 -0.114856010 0.000000000 0.124720311 0.000000000 -0.929853930 0.000000000 9.585580000 0.001205622 0.000000000 0.104440321 length of vectors 19.900759913 12.778788146 9.630574867 0.080272059 0.124720311 0.104447279 position of ions in fractional coordinates (direct lattice) 0.694652110 0.000000000 0.420529820 0.305347890 0.000000000 0.579470180 0.190434290 0.000000000 0.929177670 0.809565710 0.000000000 0.070822330 0.887512640 0.615271050 0.841208680 0.497216310 0.615271050 0.158791320 0.112487360 0.384728950 0.158791320 0.502783690 0.384728950 0.841208680 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751624630 0.500008750 0.247485720 0.748366620 0.500008750 0.752514280 0.248375370 0.499991250 0.752514280 0.251633380 0.499991250 0.247485720 0.767463790 0.657287260 0.517244770 0.575248940 0.657287260 0.482755230 0.232536210 0.342712740 0.482755230 0.424751060 0.342712740 0.517244770 0.730825160 0.343315290 0.988594840 0.925859550 0.343315290 0.011405160 0.269174840 0.656684710 0.011405160 0.074140450 0.656684710 0.988594840 0.210354950 0.000000000 0.269908130 0.789645050 0.000000000 0.730091870 0.140764020 0.000000000 0.603954790 0.859235980 0.000000000 0.396045210 0.795697610 0.775975740 0.134660410 0.428326650 0.775975740 0.865339590 0.204302390 0.224024260 0.865339590 0.571673350 0.224024260 0.134660410 0.829285670 0.481690260 0.919411580 0.689024070 0.481690260 0.080588420 0.170714330 0.518309740 0.080588420 0.310975930 0.518309740 0.919411580 0.811729050 0.519426550 0.423230210 0.668844400 0.519426550 0.576769790 0.188270950 0.480573450 0.576769790 0.331155600 0.480573450 0.423230210 0.756439150 0.633530070 0.656656120 0.610030770 0.633530070 0.343343880 0.243560850 0.366469930 0.343343880 0.389969230 0.366469930 0.656656120 0.660284500 0.821266960 0.455506430 0.518448540 0.821266960 0.544493570 0.339715500 0.178733040 0.544493570 0.481551460 0.178733040 0.455506430 0.977964360 0.180982350 0.950916660 0.841053290 0.180982350 0.049083340 0.022035640 0.819017650 0.049083340 0.158946710 0.819017650 0.950916660 0.892956120 0.368663990 0.154585440 0.738379890 0.368663990 0.845414560 0.107043880 0.631336010 0.845414560 0.261620110 0.631336010 0.154585440 0.838311720 0.666231610 0.530283230 0.495456660 0.666231610 0.469716770 0.161688280 0.333768390 0.469716770 0.504543340 0.333768390 0.530283230 0.003780020 0.335506890 0.014975720 0.660713090 0.335506890 0.985024280 0.996219980 0.664493110 0.985024280 0.339286910 0.664493110 0.014975720 0.048271540 0.000000000 0.202201340 0.951728460 0.000000000 0.797798660 0.535351220 0.000000000 0.705775080 0.464648780 0.000000000 0.294224920 0.042740300 0.340612220 0.642613540 0.616647470 0.340612220 0.357386460 0.957259700 0.659387780 0.357386460 0.383352530 0.659387780 0.642613540 0.671041300 0.727880090 0.179078850 0.601078610 0.727880090 0.820921150 0.328958700 0.272119910 0.820921150 0.398921390 0.272119910 0.179078850 0.891446850 0.271254680 0.675303090 0.837298480 0.271254680 0.324696910 0.108553150 0.728745320 0.324696910 0.162701520 0.728745320 0.675303090 0.010141180 0.374448510 0.337238490 0.615410320 0.374448510 0.662761510 0.989858820 0.625551490 0.662761510 0.384589680 0.625551490 0.337238490 0.655159240 0.000000000 0.844014040 0.344840760 0.000000000 0.155985960 0.097905550 0.000000000 0.219766190 0.902094450 0.000000000 0.780233810 0.031668350 0.000000000 0.293476510 0.968331650 0.000000000 0.706523490 0.583335040 0.000000000 0.749186540 0.416664960 0.000000000 0.250813460 0.508900640 0.000000000 0.784920420 0.491099360 0.000000000 0.215079580 0.095856740 0.303281540 0.720484930 0.600861720 0.303281540 0.279515070 0.904143260 0.696718460 0.279515070 0.399138280 0.696718460 0.720484930 0.064871160 0.240506500 0.617053640 0.694622340 0.240506500 0.382946360 0.935128840 0.759493500 0.382946360 0.305377660 0.759493500 0.617053640 0.716492650 0.722931800 0.136347570 0.560575560 0.722931800 0.863652430 0.283507350 0.277068200 0.863652430 0.439424440 0.277068200 0.136347570 0.656293960 0.783119980 0.269824430 0.560586070 0.783119980 0.730175570 0.343706040 0.216880020 0.730175570 0.439413930 0.216880020 0.269824430 0.927962140 0.259913710 0.603844950 0.812124150 0.259913710 0.396155050 0.072037860 0.740086290 0.396155050 0.187875850 0.740086290 0.603844950 0.942441460 0.210700600 0.758531430 0.846857940 0.210700600 0.241468570 0.057558540 0.789299400 0.241468570 0.153142060 0.789299400 0.758531430 0.075140970 0.251975950 0.328224160 0.672883080 0.251975950 0.671775840 0.924859030 0.748024050 0.671775840 0.327116920 0.748024050 0.328224160 0.952274500 0.401153610 0.286760690 0.646571880 0.401153610 0.713239310 0.047725500 0.598846390 0.713239310 0.353428120 0.598846390 0.286760690 0.701349640 0.000000000 0.814194050 0.298650360 0.000000000 0.185805950 0.658729780 0.000000000 0.946386500 0.341270220 0.000000000 0.053613500 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) 0.025154511 -0.031180078 0.002440126 0.500000000 -0.000000000 0.000000000 0.000000000 0.062360156 0.000000000 0.000000000 0.500000000 0.000000000 0.000602811 0.000000000 0.052220161 0.000000000 0.000000000 0.500000000 Length of vectors 0.040136030 0.062360156 0.052223640 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 0.025155 -0.031180 0.002440 2.000000 0.000000 0.062360 0.000000 1.000000 0.000603 0.000000 0.052220 1.000000 0.025757 -0.031180 0.054660 2.000000 0.000603 0.062360 0.052220 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 59422 dimension x,y,z NGX = 180 NGY = 120 NGZ = 90 dimension x,y,z NGXF= 360 NGYF= 240 NGZF= 180 support grid NGXF= 360 NGYF= 240 NGZF= 180 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 15.04, 15.61, 15.54 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.07, 31.22, 31.07 a.u. SYSTEM = kainite_222_750_D2_0.02_e5_accurate POSCAR = kainite_222_750_D2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 750.0 eV 55.12 Ry 7.42 a.u. 44.44 28.53 21.50*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.905E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.75 79.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.171635 2.214069 18.677111 1.372729 Thomas-Fermi vector in A = 2.308076 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1527.69 direct lattice vectors reciprocal lattice vectors 19.899434100 0.000000000 -0.229712020 0.050309021 -0.062360156 0.004880251 9.949717050 8.017940210 -0.114856010 0.000000000 0.124720311 0.000000000 -0.929853930 0.000000000 9.585580000 0.001205622 0.000000000 0.104440321 length of vectors 19.900759913 12.778788146 9.630574867 0.080272059 0.124720311 0.104447279 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02515451 -0.03118008 0.00244013 0.250 0.00000000 0.06236016 0.00000000 0.125 0.00060281 0.00000000 0.05222016 0.125 0.02575732 -0.03118008 0.05466029 0.250 0.00060281 0.06236016 0.05222016 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) 0.69465211 0.00000000 0.42052982 0.30534789 0.00000000 0.57947018 0.19043429 0.00000000 0.92917767 0.80956571 0.00000000 0.07082233 0.88751264 0.61527105 0.84120868 0.49721631 0.61527105 0.15879132 0.11248736 0.38472895 0.15879132 0.50278369 0.38472895 0.84120868 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75162463 0.50000875 0.24748572 0.74836662 0.50000875 0.75251428 0.24837537 0.49999125 0.75251428 0.25163338 0.49999125 0.24748572 0.76746379 0.65728726 0.51724477 0.57524894 0.65728726 0.48275523 0.23253621 0.34271274 0.48275523 0.42475106 0.34271274 0.51724477 0.73082516 0.34331529 0.98859484 0.92585955 0.34331529 0.01140516 0.26917484 0.65668471 0.01140516 0.07414045 0.65668471 0.98859484 0.21035495 0.00000000 0.26990813 0.78964505 0.00000000 0.73009187 0.14076402 0.00000000 0.60395479 0.85923598 0.00000000 0.39604521 0.79569761 0.77597574 0.13466041 0.42832665 0.77597574 0.86533959 0.20430239 0.22402426 0.86533959 0.57167335 0.22402426 0.13466041 0.82928567 0.48169026 0.91941158 0.68902407 0.48169026 0.08058842 0.17071433 0.51830974 0.08058842 0.31097593 0.51830974 0.91941158 0.81172905 0.51942655 0.42323021 0.66884440 0.51942655 0.57676979 0.18827095 0.48057345 0.57676979 0.33115560 0.48057345 0.42323021 0.75643915 0.63353007 0.65665612 0.61003077 0.63353007 0.34334388 0.24356085 0.36646993 0.34334388 0.38996923 0.36646993 0.65665612 0.66028450 0.82126696 0.45550643 0.51844854 0.82126696 0.54449357 0.33971550 0.17873304 0.54449357 0.48155146 0.17873304 0.45550643 0.97796436 0.18098235 0.95091666 0.84105329 0.18098235 0.04908334 0.02203564 0.81901765 0.04908334 0.15894671 0.81901765 0.95091666 0.89295612 0.36866399 0.15458544 0.73837989 0.36866399 0.84541456 0.10704388 0.63133601 0.84541456 0.26162011 0.63133601 0.15458544 0.83831172 0.66623161 0.53028323 0.49545666 0.66623161 0.46971677 0.16168828 0.33376839 0.46971677 0.50454334 0.33376839 0.53028323 0.00378002 0.33550689 0.01497572 0.66071309 0.33550689 0.98502428 0.99621998 0.66449311 0.98502428 0.33928691 0.66449311 0.01497572 0.04827154 0.00000000 0.20220134 0.95172846 0.00000000 0.79779866 0.53535122 0.00000000 0.70577508 0.46464878 0.00000000 0.29422492 0.04274030 0.34061222 0.64261354 0.61664747 0.34061222 0.35738646 0.95725970 0.65938778 0.35738646 0.38335253 0.65938778 0.64261354 0.67104130 0.72788009 0.17907885 0.60107861 0.72788009 0.82092115 0.32895870 0.27211991 0.82092115 0.39892139 0.27211991 0.17907885 0.89144685 0.27125468 0.67530309 0.83729848 0.27125468 0.32469691 0.10855315 0.72874532 0.32469691 0.16270152 0.72874532 0.67530309 0.01014118 0.37444851 0.33723849 0.61541032 0.37444851 0.66276151 0.98985882 0.62555149 0.66276151 0.38458968 0.62555149 0.33723849 0.65515924 0.00000000 0.84401404 0.34484076 0.00000000 0.15598596 0.09790555 0.00000000 0.21976619 0.90209445 0.00000000 0.78023381 0.03166835 0.00000000 0.29347651 0.96833165 0.00000000 0.70652349 0.58333504 0.00000000 0.74918654 0.41666496 0.00000000 0.25081346 0.50890064 0.00000000 0.78492042 0.49109936 0.00000000 0.21507958 0.09585674 0.30328154 0.72048493 0.60086172 0.30328154 0.27951507 0.90414326 0.69671846 0.27951507 0.39913828 0.69671846 0.72048493 0.06487116 0.24050650 0.61705364 0.69462234 0.24050650 0.38294636 0.93512884 0.75949350 0.38294636 0.30537766 0.75949350 0.61705364 0.71649265 0.72293180 0.13634757 0.56057556 0.72293180 0.86365243 0.28350735 0.27706820 0.86365243 0.43942444 0.27706820 0.13634757 0.65629396 0.78311998 0.26982443 0.56058607 0.78311998 0.73017557 0.34370604 0.21688002 0.73017557 0.43941393 0.21688002 0.26982443 0.92796214 0.25991371 0.60384495 0.81212415 0.25991371 0.39615505 0.07203786 0.74008629 0.39615505 0.18787585 0.74008629 0.60384495 0.94244146 0.21070060 0.75853143 0.84685794 0.21070060 0.24146857 0.05755854 0.78929940 0.24146857 0.15314206 0.78929940 0.75853143 0.07514097 0.25197595 0.32822416 0.67288308 0.25197595 0.67177584 0.92485903 0.74802405 0.67177584 0.32711692 0.74802405 0.32822416 0.95227450 0.40115361 0.28676069 0.64657188 0.40115361 0.71323931 0.04772550 0.59884639 0.71323931 0.35342812 0.59884639 0.28676069 0.70134964 0.00000000 0.81419405 0.29865036 0.00000000 0.18580595 0.65872978 0.00000000 0.94638650 0.34127022 0.00000000 0.05361350 position of ions in cartesian coordinates (Angst): 13.43215258 0.00000000 3.87145229 5.53742759 0.00000000 5.48441569 2.92553510 0.00000000 8.86296184 16.04404507 0.00000000 0.49290614 23.00057095 4.93320649 7.78893320 15.86844332 4.93320649 1.33722276 5.91872627 3.08473372 1.45207877 13.05085390 3.08473372 7.90378921 9.48479009 0.00000000 4.67793399 0.00000000 0.00000000 0.00000000 4.50993156 4.00897011 4.73536199 14.45964861 4.00897011 4.62050599 19.70172481 4.00904026 2.14220795 19.16728946 4.00904026 6.98394801 9.21757241 4.00889995 7.09880402 9.75200776 4.00889995 2.25706396 21.33095529 5.27008995 4.70630207 17.53805878 5.27008995 4.41985389 7.58834193 2.74785026 4.53470990 11.38123844 2.74785026 4.82115808 17.03964831 2.75268147 9.26894378 21.82936596 2.75268147 -0.14278782 11.87964891 5.26525874 -0.02793181 7.08993126 5.26525874 9.38379979 3.93496933 0.00000000 2.53890491 15.03461084 0.00000000 6.81696307 2.23953460 0.00000000 5.75692177 16.73004557 0.00000000 3.59894621 23.42945669 6.22172709 1.01889135 15.43955758 6.22172709 8.10726461 5.48984053 1.79621312 8.22212062 13.47973964 1.79621312 1.13374736 20.44007886 3.86216370 8.56727135 18.42893541 3.86216370 0.55888461 8.47921836 4.15577651 0.67374062 10.49036181 4.15577651 8.68212736 20.92755366 4.16473102 3.81078386 17.94146061 4.16473102 5.31537210 7.99174356 3.85320919 5.43022811 10.97783661 3.85320919 3.92563987 20.74556168 5.07960622 6.04790187 18.12345239 5.07960622 3.07825409 8.17373554 2.93833399 3.19311010 10.79584483 2.93833399 6.16275788 20.88710733 6.58486938 4.12029059 17.98190694 6.58486938 5.00586537 8.03218989 1.43307083 5.12072138 10.93739028 1.43307083 4.23514660 20.37744691 1.45110566 8.86965064 18.49156736 1.45110566 0.25650532 8.54185031 6.56683455 0.37136133 10.42772986 6.56683455 8.98450665 21.29368197 2.95592583 1.23432507 17.57533230 2.95592583 7.89183089 7.62561525 5.06201438 8.00668690 11.34396492 5.06201438 1.34918108 22.81765889 5.34180521 4.81398134 16.05135518 5.34180521 4.31217462 6.10163833 2.67613500 4.42703063 12.86794204 2.67613500 4.92883735 3.39949365 2.69007418 0.10414766 15.57008652 2.69007418 9.25172032 25.51980357 5.32786603 9.13686431 13.34921070 5.32786603 -0.01070835 0.77255862 0.00000000 1.92712857 18.19702155 0.00000000 7.42873941 9.99691859 0.00000000 6.64228688 8.97266158 0.00000000 2.71358110 3.64196627 2.73100841 6.11088418 15.32761370 2.73100841 3.24498381 25.27733095 5.28693180 3.13012779 13.59168352 5.28693180 5.99602816 20.42902590 5.83609904 1.47882699 18.43998837 5.83609904 7.64732897 8.49027132 2.18184117 7.76218498 10.47930885 2.18184117 1.59368300 19.81026193 2.17490381 6.23724051 19.05875254 2.17490381 2.88891545 9.10903529 5.84303640 3.00377146 9.86054468 5.84303640 6.35209652 3.61387793 3.00230576 3.18728931 15.35570244 3.00230576 6.16857867 25.30541929 5.01563445 6.05372266 13.56359478 5.01563445 3.07243330 12.25248835 0.00000000 7.93986615 6.71709182 0.00000000 1.41600183 1.74391458 0.00000000 2.08409631 17.22566559 0.00000000 7.27177167 0.35729196 0.00000000 2.80586796 18.61228821 0.00000000 6.55000002 10.91140314 0.00000000 7.04738844 8.05817703 0.00000000 2.30847954 9.39697341 0.00000000 7.40701689 9.57260676 0.00000000 1.94885109 4.25511465 2.43169325 6.84941278 14.71446552 2.43169325 2.50645520 24.66418257 5.58624696 2.39159919 14.20483170 5.58624696 6.73455677 3.11010124 1.92836674 5.87229173 15.85947893 1.92836674 3.48357625 25.80919598 6.08957347 3.36872024 13.05981829 6.08957347 5.75743572 21.32398180 5.79642395 1.05935050 17.54503266 5.79642395 8.06680545 7.59531542 2.22151626 8.18166147 11.37426456 2.22151626 1.17420652 20.60080332 6.27900918 2.34571901 18.26821115 6.27900918 6.78043695 8.31849390 1.73893103 6.89529296 10.65108607 1.73893103 2.46057502 20.49050172 2.08397259 5.54518737 18.37851255 2.08397259 3.58096859 8.42879550 5.93396762 3.69582460 10.54078467 5.93396762 5.66004338 20.14513965 1.68938481 7.03027334 18.72387462 1.68938481 2.09588262 8.77415757 6.32855540 2.21073863 10.19542260 6.32855540 7.14512935 3.69715166 2.02032810 3.10001721 15.27242851 2.02032810 6.25585077 25.22214556 5.99761211 6.14099476 13.64686871 5.99761211 2.98516120 22.67444302 3.21642566 2.48394373 16.19457105 3.21642566 6.64221223 6.24485420 4.80151455 6.75706824 12.72472617 4.80151455 2.59879974 13.19937941 0.00000000 7.64341376 5.77020076 0.00000000 1.71245422 12.22834864 0.00000000 8.92034536 6.74123153 0.00000000 0.43552262 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 71299 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 71314 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 71228 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 71242 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 71226 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 71186 maximum and minimum number of plane-waves per node : 71314 71186 maximum number of plane-waves: 71314 maximum index in each direction: IXMAX= 44 IYMAX= 28 IZMAX= 21 IXMIN= -44 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 NGX is ok and might be reduce to 180 NGY is ok and might be reduce to 120 NGZ is ok and might be reduce to 90 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 672203. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 415414. kBytes fftplans : 25227. kBytes grid : 124139. kBytes one-center: 1054. kBytes wavefun : 76369. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 89 NGY = 57 NGZ = 43 (NGX =360 NGY =240 NGZ =180) gives a total of 218139 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2462 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.154 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4970535E+04 (-0.3434881E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -13358.28283012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.04554734 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02349197 eigenvalues EBANDS = -202.97044968 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4970.53519960 eV energy without entropy = 4970.55869158 energy(sigma->0) = 4970.54694559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5264256E+04 (-0.5129518E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -13358.28283012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.04554734 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5467.25039259 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -293.72125134 eV energy without entropy = -293.72125134 energy(sigma->0) = -293.72125134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.4492189E+03 (-0.4473279E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -13358.28283012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.04554734 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5916.46926091 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -742.94011966 eV energy without entropy = -742.94011966 energy(sigma->0) = -742.94011966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1068922E+02 (-0.1065311E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -13358.28283012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.04554734 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5927.15847957 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.62933831 eV energy without entropy = -753.62933831 energy(sigma->0) = -753.62933831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.5333822E+00 (-0.5331492E+00) number of electron 560.0000000 magnetization augmentation part 42.6103331 magnetization Broyden mixing: rms(total) = 0.12652E+02 rms(broyden)= 0.12652E+02 rms(prec ) = 0.13178E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -13358.28283012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.04554734 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5927.69186179 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.16272053 eV energy without entropy = -754.16272053 energy(sigma->0) = -754.16272053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7699507E+02 (-0.3235709E+02) number of electron 560.0000000 magnetization augmentation part 35.2284924 magnetization Broyden mixing: rms(total) = 0.68521E+01 rms(broyden)= 0.68521E+01 rms(prec ) = 0.68996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 1.6410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14197.47245226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1843.20395769 PAW double counting = 41208.97369009 -40849.22265180 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5048.06182083 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.16764888 eV energy without entropy = -677.16764888 energy(sigma->0) = -677.16764888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3277638E+00 (-0.2095896E+01) number of electron 560.0000000 magnetization augmentation part 34.9404948 magnetization Broyden mixing: rms(total) = 0.15932E+01 rms(broyden)= 0.15932E+01 rms(prec ) = 0.16336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 1.1063 1.8146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14351.19403884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.69156012 PAW double counting = 58142.80196230 -57785.08996720 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4904.11655732 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.49541272 eV energy without entropy = -677.49541272 energy(sigma->0) = -677.49541272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.9486809E-01 (-0.1157340E+00) number of electron 560.0000000 magnetization augmentation part 35.1868174 magnetization Broyden mixing: rms(total) = 0.37903E+00 rms(broyden)= 0.37903E+00 rms(prec ) = 0.41184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 1.0683 1.3165 2.1434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14374.05484806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.70533921 PAW double counting = 62684.46303104 -62327.79105525 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4882.13463980 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.40054462 eV energy without entropy = -677.40054462 energy(sigma->0) = -677.40054462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3389133E-01 (-0.1766120E-01) number of electron 560.0000000 magnetization augmentation part 35.1047288 magnetization Broyden mixing: rms(total) = 0.99221E-01 rms(broyden)= 0.99221E-01 rms(prec ) = 0.11725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 2.3426 1.0785 1.0785 1.7457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14410.03386001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.38207080 PAW double counting = 64081.51659449 -63725.71595231 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4847.99491715 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.43443596 eV energy without entropy = -677.43443596 energy(sigma->0) = -677.43443596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.1813640E-01 (-0.4131904E-02) number of electron 560.0000000 magnetization augmentation part 35.0830070 magnetization Broyden mixing: rms(total) = 0.49018E-01 rms(broyden)= 0.49018E-01 rms(prec ) = 0.56989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 2.1592 2.1592 1.1203 1.1203 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14420.84704917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.11829989 PAW double counting = 64210.46506305 -63854.71499003 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4837.88552434 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.45257236 eV energy without entropy = -677.45257236 energy(sigma->0) = -677.45257236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2847276E-02 (-0.7454510E-03) number of electron 560.0000000 magnetization augmentation part 35.0917414 magnetization Broyden mixing: rms(total) = 0.20614E-01 rms(broyden)= 0.20613E-01 rms(prec ) = 0.27565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 2.5747 2.2526 1.3168 1.0682 1.0892 1.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14422.67838722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.19212391 PAW double counting = 64088.24891723 -63732.40824859 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4836.22145320 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.45541964 eV energy without entropy = -677.45541964 energy(sigma->0) = -677.45541964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.7097711E-03 (-0.3010581E-03) number of electron 560.0000000 magnetization augmentation part 35.0912999 magnetization Broyden mixing: rms(total) = 0.81602E-02 rms(broyden)= 0.81601E-02 rms(prec ) = 0.12008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 2.7492 2.3856 1.6530 1.0343 1.0343 1.0293 1.0293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14425.92369597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.37320759 PAW double counting = 64088.98487783 -63733.10693018 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4833.19521691 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.45612941 eV energy without entropy = -677.45612941 energy(sigma->0) = -677.45612941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2466870E-05 (-0.1014271E-03) number of electron 560.0000000 magnetization augmentation part 35.0926312 magnetization Broyden mixing: rms(total) = 0.52450E-02 rms(broyden)= 0.52450E-02 rms(prec ) = 0.68629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 3.0219 2.3972 1.8074 1.0843 1.0843 0.9249 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14426.80273294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.39917864 PAW double counting = 64087.42244851 -63731.51876881 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4832.36788057 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.45612694 eV energy without entropy = -677.45612694 energy(sigma->0) = -677.45612694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2263143E-04 (-0.3103196E-04) number of electron 560.0000000 magnetization augmentation part 35.0925375 magnetization Broyden mixing: rms(total) = 0.26747E-02 rms(broyden)= 0.26747E-02 rms(prec ) = 0.35651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5865 3.1697 2.4439 2.0795 1.3146 0.9831 1.1248 1.1248 1.0191 1.0191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14427.20379124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.40816458 PAW double counting = 64093.53463864 -63737.62981671 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4831.97692781 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.45610431 eV energy without entropy = -677.45610431 energy(sigma->0) = -677.45610431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.1191365E-04 (-0.6779726E-05) number of electron 560.0000000 magnetization augmentation part 35.0917522 magnetization Broyden mixing: rms(total) = 0.12588E-02 rms(broyden)= 0.12588E-02 rms(prec ) = 0.16350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5964 3.6119 2.5005 2.2846 1.5515 1.0584 1.0584 1.0422 1.0422 0.9740 0.8402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14427.34560970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.40860023 PAW double counting = 64098.74694812 -63742.84941348 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4831.82824580 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.45609240 eV energy without entropy = -677.45609240 energy(sigma->0) = -677.45609240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2134664E-05 (-0.1781449E-05) number of electron 560.0000000 magnetization augmentation part 35.0917522 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1130.28979343 Ewald energy TEWEN = -20539.21682530 -Hartree energ DENC = -14427.37820938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.40693653 PAW double counting = 64097.88420607 -63741.99105622 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4831.78959549 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.45609026 eV energy without entropy = -677.45609026 energy(sigma->0) = -677.45609026 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5207 2 -35.5207 3 -35.1678 4 -35.1678 5 -35.0696 6 -35.0696 7 -35.0696 8 -35.0696 9 -39.1160 10 -39.2046 11 -39.0574 12 -39.0575 13 -39.0481 14 -39.0481 15 -39.0481 16 -39.0481 17 -95.1353 18 -95.1353 19 -95.1353 20 -95.1353 21 -94.8750 22 -94.8750 23 -94.8750 24 -94.8750 25 -93.8837 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0.000000 0.004071 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7935364156 eV energy without entropy= -689.7935364156 energy(sigma->0) = -689.79353642 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6715741E-02 (-0.2286950E-01) number of electron 560.0000001 magnetization augmentation part 35.1030319 magnetization free energy = -0.677462808136E+03 energy without entropy= -0.677462808136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2085609E-03 (-0.6585438E-03) number of electron 560.0000001 magnetization augmentation part 35.0901330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 1.1042 free energy = -0.677462599575E+03 energy without entropy= -0.677462599575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1249134E-03 (-0.4604526E-04) number of electron 560.0000001 magnetization augmentation part 35.0873963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 1.1572 1.4066 free energy = -0.677462474662E+03 energy without entropy= -0.677462474662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2901875E-04 (-0.1108194E-04) number of electron 560.0000001 magnetization augmentation part 35.0902774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 1.9760 1.0384 1.0384 free energy = -0.677462445643E+03 energy without entropy= -0.677462445643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8975199E-05 (-0.1502899E-05) number of electron 560.0000001 magnetization augmentation part 35.0902774 magnetization free energy = -0.677462436668E+03 energy without entropy= -0.677462436668E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5224 2 -35.5224 3 -35.1695 4 -35.1695 5 -35.0708 6 -35.0708 7 -35.0708 8 -35.0708 9 -39.1278 10 -39.2118 11 -39.0613 12 -39.0613 13 -39.0548 14 -39.0548 15 -39.0548 16 -39.0548 17 -95.1408 18 -95.1408 19 -95.1408 20 -95.1408 21 -94.8746 22 -94.8746 23 -94.8746 24 -94.8746 25 -93.8803 26 -93.8803 27 -93.3714 28 -93.3714 29 -93.2499 30 -93.2499 31 -93.2499 32 -93.2499 33 -74.4319 34 -74.4319 35 -74.4319 36 -74.4319 37 -74.6328 38 -74.6328 39 -74.6328 40 -74.6328 41 -74.6333 42 -74.6333 43 -74.6333 44 -74.6333 45 -74.8214 46 -74.8214 47 -74.8214 48 -74.8214 49 -74.6282 50 -74.6282 51 -74.6282 52 -74.6282 53 -74.5309 54 -74.5309 55 -74.5309 56 -74.5309 57 -74.7054 58 -74.7054 59 -74.7054 60 -74.7054 61 -74.1986 62 -74.1986 63 -74.1986 64 -74.1986 65 -75.2204 66 -75.2204 67 -74.8849 68 -74.8849 69 -75.1113 70 -75.1113 71 -75.1113 72 -75.1113 73 -74.8570 74 -74.8570 75 -74.8570 76 -74.8570 77 -75.2995 78 -75.2995 79 -75.2995 80 -75.2995 81 -75.1542 82 -75.1542 83 -75.1542 84 -75.1542 85 -75.0757 86 -75.0757 87 -38.7498 88 -38.7498 89 -39.1213 90 -39.1213 91 -38.0227 92 -38.0227 93 -38.9790 94 -38.9790 95 -38.2595 96 -38.2595 97 -38.2595 98 -38.2595 99 -38.5862 100 -38.5862 101 -38.5862 102 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0.000E+00 -.246E+01 0.122E-02 -.566E-07 0.649E-04 0.133E+02 -.145E-06 -.802E+02 -.138E+02 -.123E-06 0.884E+02 0.426E+00 0.847E-21 -.814E+01 -.137E-02 0.471E-07 -.101E-03 -.133E+02 0.145E-06 0.802E+02 0.138E+02 0.123E-06 -.884E+02 -.426E+00 -.847E-21 0.814E+01 0.137E-02 -.471E-07 0.101E-03 ----------------------------------------------------------------------------------------------- 0.503E-10 0.101E-10 -.612E-09 -.114E-12 -.717E-12 0.199E-12 0.240E-13 0.711E-14 -.178E-14 -.840E-11 -.271E-10 0.694E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43488 -0.00000 3.87305 0.002913 0.000000 0.000340 5.53876 0.00000 5.48575 -0.002913 0.000000 -0.000340 2.92665 0.00000 8.86485 -0.000494 0.000000 0.005126 16.04699 -0.00000 0.49395 0.000494 0.000000 -0.005126 23.00534 4.93351 7.79202 0.002617 -0.001384 0.001788 15.87123 4.93351 1.33856 -0.002617 -0.001384 -0.001788 5.91976 3.08496 1.45268 -0.002617 0.001384 -0.001788 13.05388 3.08496 7.90613 0.002617 0.001384 0.001788 9.48682 0.00000 4.67940 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.51109 4.00923 4.73646 -0.000000 0.000000 0.000000 14.46255 4.00923 4.62235 -0.000000 0.000000 0.000000 19.70617 4.01083 2.14371 0.003939 0.006508 -0.014092 19.17040 4.01083 6.98686 -0.003939 0.006508 0.014092 9.21894 4.00764 7.10098 -0.003939 -0.006508 0.014092 9.75470 4.00764 2.25783 0.003939 -0.006508 -0.014092 21.33433 5.27019 4.70914 0.049603 -0.014457 -0.018096 17.54224 5.27019 4.42143 -0.049603 -0.014457 0.018096 7.59077 2.74827 4.53555 -0.049603 0.014457 0.018096 11.38287 2.74827 4.82326 0.049603 0.014457 -0.018096 17.04324 2.75192 9.27172 -0.016883 0.022989 0.020224 21.83333 2.75192 -0.14114 0.016883 0.022989 -0.020224 11.88186 5.26655 -0.02703 0.016883 -0.022989 -0.020224 7.09178 5.26655 9.38583 -0.016883 -0.022989 0.020224 3.93519 -0.00000 2.53990 -0.010487 0.000000 0.005144 15.03845 0.00000 6.81890 0.010487 0.000000 -0.005144 2.24080 0.00000 5.75829 0.008910 0.000000 0.006697 16.73284 0.00000 3.60051 -0.008910 0.000000 -0.006697 23.43368 6.22227 1.02050 0.000345 0.001741 -0.002871 15.44289 6.22227 8.11008 -0.000345 0.001741 0.002871 5.49143 1.79620 8.22419 -0.000345 -0.001741 0.002871 13.48221 1.79620 1.13461 0.000345 -0.001741 -0.002871 20.44399 3.86255 8.57140 -0.001806 -0.012946 0.011011 18.43258 3.86255 0.55917 0.001806 -0.012946 -0.011011 8.48112 4.15592 0.67329 0.001806 0.012946 -0.011011 10.49253 4.15592 8.68552 -0.001806 0.012946 0.011011 20.93197 4.16430 3.81245 0.006648 0.014329 0.020378 17.94460 4.16430 5.31812 -0.006648 0.014329 -0.020378 7.99314 3.85417 5.43224 -0.006648 -0.014329 -0.020378 10.98050 3.85417 3.92657 0.006648 -0.014329 0.020378 20.75031 5.08052 6.05112 -0.004662 0.000470 0.015065 18.12626 5.08052 3.07946 0.004662 0.000470 -0.015065 8.17479 2.93795 3.19357 0.004662 -0.000470 -0.015065 10.79885 2.93795 6.16524 -0.004662 -0.000470 0.015065 20.89154 6.58519 4.12313 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-0.000842 -0.025219 0.001868 25.22691 5.99781 6.14371 -0.000842 0.025219 0.001868 13.64966 5.99781 2.98687 0.000842 0.025219 -0.001868 22.67853 3.21650 2.48632 -0.014177 -0.004557 -0.003173 16.19804 3.21650 6.64425 0.014177 -0.004557 0.003173 6.24657 4.80197 6.75837 0.014177 0.004557 0.003173 12.72707 4.80197 2.60044 -0.014177 0.004557 -0.003173 13.20274 0.00000 7.64535 0.011442 0.000000 -0.005056 5.77090 0.00000 1.71346 -0.011442 0.000000 0.005056 12.23152 0.00000 8.92250 0.010124 0.000000 -0.005434 6.74212 0.00000 0.43630 -0.010124 0.000000 0.005434 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7942867440 eV energy without entropy= -689.7942867440 energy(sigma->0) = -689.79428674 d Force = 0.6133841E-03[-0.392E-03, 0.162E-02] d Energy = 0.7503284E-03-0.137E-03 d Force =-0.2570306E+00[-0.259E+00,-0.255E+00] d Ewald =-0.2789609E+01 0.253E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000750 1 .order -0.000735 -0.001814 0.000344 (g-gl).g = 0.181E-02 g.g = 0.181E-02 gl.gl = 0.000E+00 g(Force) = 0.162E-02 g(Stress)= 0.195E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.84072 (harmonic = 0.84072) maximal distance =0.00128155 next E = -689.794299 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.8689596E-03 (-0.5843294E-03) number of electron 560.0000001 magnetization augmentation part 35.0888668 magnetization free energy = -0.677461576684E+03 energy without entropy= -0.677461576684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9750052E-05 (-0.1740909E-04) number of electron 560.0000001 magnetization augmentation part 35.0910714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 1.0808 free energy = -0.677461566934E+03 energy without entropy= -0.677461566934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3943307E-05 (-0.1209498E-05) number of electron 560.0000001 magnetization augmentation part 35.0910714 magnetization free energy = -0.677461562990E+03 energy without entropy= -0.677461562990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5217 2 -35.5217 3 -35.1684 4 -35.1684 5 -35.0699 6 -35.0700 7 -35.0699 8 -35.0700 9 -39.1277 10 -39.2105 11 -39.0603 12 -39.0603 13 -39.0542 14 -39.0542 15 -39.0542 16 -39.0542 17 -95.1406 18 -95.1405 19 -95.1406 20 -95.1405 21 -94.8743 22 -94.8743 23 -94.8743 24 -94.8743 25 -93.8802 26 -93.8802 27 -93.3711 28 -93.3711 29 -93.2493 30 -93.2493 31 -93.2493 32 -93.2493 33 -74.4331 34 -74.4331 35 -74.4331 36 -74.4331 37 -74.6325 38 -74.6325 39 -74.6325 40 -74.6325 41 -74.6319 42 -74.6319 43 -74.6319 44 -74.6319 45 -74.8211 46 -74.8211 47 -74.8211 48 -74.8211 49 -74.6266 50 -74.6266 51 -74.6266 52 -74.6266 53 -74.5308 54 -74.5308 55 -74.5308 56 -74.5308 57 -74.7069 58 -74.7069 59 -74.7069 60 -74.7069 61 -74.1983 62 -74.1983 63 -74.1983 64 -74.1983 65 -75.2196 66 -75.2196 67 -74.8846 68 -74.8846 69 -75.1111 70 -75.1111 71 -75.1111 72 -75.1111 73 -74.8563 74 -74.8563 75 -74.8563 76 -74.8563 77 -75.2997 78 -75.2996 79 -75.2997 80 -75.2996 81 -75.1536 82 -75.1537 83 -75.1536 84 -75.1537 85 -75.0758 86 -75.0758 87 -38.7469 88 -38.7469 89 -39.1187 90 -39.1187 91 -38.0227 92 -38.0227 93 -38.9771 94 -38.9771 95 -38.2607 96 -38.2607 97 -38.2607 98 -38.2607 99 -38.5851 100 -38.5851 101 -38.5851 102 -38.5851 103 -38.2567 104 -38.2568 105 -38.2567 106 -38.2568 107 -38.4979 108 -38.4979 109 -38.4979 110 -38.4979 111 -39.0596 112 -39.0596 113 -39.0596 114 -39.0596 115 -38.7371 116 -38.7371 117 -38.7371 118 -38.7371 119 -38.6519 120 -38.6519 121 -38.6519 122 -38.6519 123 -38.5054 124 -38.5054 125 -38.5054 126 -38.5054 127 -38.5863 128 -38.5863 129 -38.7464 130 -38.7464 E-fermi : -0.2501 XC(G=0): -8.5294 alpha+bet : -7.7092 Fermi energy: -0.2501052328 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2384 2.00000 2 -28.2384 2.00000 3 -27.9018 2.00000 4 -27.9018 2.00000 5 -27.7987 2.00000 6 -27.7987 2.00000 7 -27.7928 2.00000 8 -27.7927 2.00000 9 -23.5635 2.00000 10 -23.5547 2.00000 11 -23.4977 2.00000 12 -23.4948 2.00000 13 -23.2784 2.00000 14 -23.2727 2.00000 15 -23.2180 2.00000 16 -23.2134 2.00000 17 -20.0853 2.00000 18 -20.0633 2.00000 19 -20.0075 2.00000 20 -19.9915 2.00000 21 -19.9447 2.00000 22 -19.9219 2.00000 23 -19.9165 2.00000 24 -19.9139 2.00000 25 -19.8498 2.00000 26 -19.8357 2.00000 27 -19.8269 2.00000 28 -19.8249 2.00000 29 -19.7209 2.00000 30 -19.7174 2.00000 31 -19.6906 2.00000 32 -19.6824 2.00000 33 -19.6783 2.00000 34 -19.6685 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0.143E-06 0.802E+02 0.137E+02 0.123E-06 -.884E+02 -.425E+00 0.000E+00 0.814E+01 -.123E-03 -.294E-07 -.102E-03 ----------------------------------------------------------------------------------------------- 0.102E-09 0.222E-10 -.236E-09 0.140E-12 -.506E-12 -.426E-13 -.160E-13 0.240E-13 -.124E-13 -.280E-10 -.144E-10 -.136E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43445 -0.00000 3.87280 0.002738 -0.000000 0.000107 5.53855 0.00000 5.48554 -0.002738 -0.000000 -0.000107 2.92648 0.00000 8.86455 -0.000675 -0.000000 0.004874 16.04652 -0.00000 0.49379 0.000675 -0.000000 -0.004874 23.00458 4.93346 7.79152 0.002489 -0.001232 0.001617 15.87078 4.93346 1.33835 -0.002489 -0.001232 -0.001617 5.91960 3.08492 1.45258 -0.002489 0.001232 -0.001617 13.05340 3.08492 7.90576 0.002489 0.001232 0.001617 9.48650 0.00000 4.67917 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51090 4.00919 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-0.003367 15.44236 6.22218 8.10963 0.000152 0.001961 0.003367 5.49117 1.79620 8.22386 0.000152 -0.001961 0.003367 13.48182 1.79620 1.13448 -0.000152 -0.001961 -0.003367 20.44337 3.86249 8.57074 -0.003243 -0.009361 0.012796 18.43200 3.86249 0.55913 0.003243 -0.009361 -0.012796 8.48081 4.15589 0.67336 0.003243 0.009361 -0.012796 10.49218 4.15589 8.68498 -0.003243 0.009361 0.012796 20.93127 4.16437 3.81219 0.006950 0.010471 0.015778 17.94410 4.16437 5.31768 -0.006950 0.010471 -0.015778 7.99292 3.85402 5.43192 -0.006950 -0.010471 -0.015778 10.98008 3.85402 3.92642 0.006950 -0.010471 0.015778 20.74956 5.08038 6.05061 -0.001934 0.002759 0.014314 18.12581 5.08038 3.07926 0.001934 0.002759 -0.014314 8.17463 2.93801 3.19350 0.001934 -0.002759 -0.014314 10.79837 2.93801 6.16484 -0.001934 -0.002759 0.014314 20.89084 6.58514 4.12268 -0.005054 -0.000326 0.007230 17.98453 6.58514 5.00720 0.005054 -0.000326 -0.007230 8.03334 1.43325 5.12143 0.005054 0.000326 -0.007230 10.93965 1.43325 4.23691 -0.005054 0.000326 0.007230 20.38093 1.45085 8.87187 0.002940 -0.008770 -0.004201 18.49444 1.45085 0.25801 -0.002940 -0.008770 0.004201 8.54325 6.56754 0.37224 -0.002940 0.008770 0.004201 10.42975 6.56754 8.98610 0.002940 0.008770 -0.004201 21.29730 2.95651 1.23498 -0.004336 0.001876 0.009095 17.57806 2.95651 7.89489 0.004336 0.001876 -0.009095 7.62688 5.06188 8.00913 0.004336 -0.001876 -0.009095 11.34612 5.06188 1.34921 -0.004336 -0.001876 0.009095 22.82133 5.34231 4.81611 -0.028932 -0.001741 -0.001279 16.05404 5.34231 4.31376 0.028932 -0.001741 0.001279 6.10285 2.67607 4.42800 0.028932 0.001741 0.001279 12.87014 2.67607 4.93034 -0.028932 0.001741 -0.001279 3.40027 2.69035 0.10489 -0.011478 -0.006151 0.003520 15.57272 2.69035 9.25345 0.011478 -0.006151 -0.003520 25.52391 5.32804 9.13922 0.011478 0.006151 -0.003520 13.35146 5.32804 -0.00935 -0.011478 0.006151 0.003520 0.77285 0.00000 1.92793 -0.021761 -0.000000 -0.027825 18.20015 0.00000 7.43041 0.021761 -0.000000 0.027825 9.99881 0.00000 6.64375 0.023138 -0.000000 -0.027952 8.97418 0.00000 2.71458 -0.023138 -0.000000 0.027952 3.64257 2.73128 6.11197 0.016987 0.002716 0.024167 15.33042 2.73128 3.24637 -0.016987 0.002716 -0.024167 25.28161 5.28710 3.13214 -0.016987 -0.002716 -0.024167 13.59376 5.28710 5.99773 0.016987 -0.002716 0.024167 20.43197 5.83587 1.48032 -0.001235 -0.002297 0.007962 18.44340 5.83587 7.64956 0.001235 -0.002297 -0.007962 8.49221 2.18251 7.76379 0.001235 0.002297 -0.007962 10.48078 2.18251 1.59455 -0.001235 0.002297 0.007962 19.81392 2.17492 6.23925 0.013041 0.007200 -0.017026 19.06144 2.17492 2.89063 -0.013041 0.007200 0.017026 9.11026 5.84347 3.00486 -0.013041 -0.007200 0.017026 9.86274 5.84347 6.35348 0.013041 -0.007200 -0.017026 3.61405 3.00192 3.18765 0.003030 0.016259 0.009652 15.35894 3.00192 6.17068 -0.003030 0.016259 -0.009652 25.31013 5.01647 6.05645 -0.003030 -0.016259 -0.009652 13.56524 5.01647 3.07342 0.003030 -0.016259 0.009652 12.25540 -0.00000 7.94168 0.006114 -0.000000 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0.001900 -0.002234 0.002753 7.59726 2.22161 8.18311 0.001900 0.002234 0.002753 11.37573 2.22161 1.17523 -0.001900 0.002234 -0.002753 20.60421 6.27902 2.34709 0.001930 -0.008052 -0.008619 18.27116 6.27902 6.78278 -0.001930 -0.008052 0.008619 8.31997 1.73937 6.89701 -0.001930 0.008052 0.008619 10.65302 1.73937 2.46132 0.001930 0.008052 -0.008619 20.49409 2.08456 5.54652 -0.006689 0.011500 -0.002151 18.38127 2.08456 3.58335 0.006689 0.011500 0.002151 8.43009 5.93382 3.69759 0.006689 -0.011500 0.002151 10.54291 5.93382 5.66075 -0.006689 -0.011500 -0.002151 20.14893 1.68959 7.03216 0.012349 0.001336 -0.007517 18.72644 1.68959 2.09771 -0.012349 0.001336 0.007517 8.77525 6.32879 2.21194 -0.012349 -0.001336 0.007517 10.19774 6.32879 7.14640 0.012349 -0.001336 -0.007517 3.69803 2.02061 3.10083 0.001213 -0.020886 -0.001033 15.27496 2.02061 6.25751 -0.001213 -0.020886 0.001033 25.22615 5.99778 6.14328 -0.001213 0.020886 0.001033 13.64922 5.99778 2.98660 0.001213 0.020886 -0.001033 22.67788 3.21649 2.48594 -0.012174 -0.004356 -0.001921 16.19748 3.21649 6.64393 0.012174 -0.004356 0.001921 6.24630 4.80189 6.75816 0.012174 0.004356 0.001921 12.72670 4.80189 2.60018 -0.012174 0.004356 -0.001921 13.20221 0.00000 7.64504 0.011464 -0.000000 -0.005382 5.77079 0.00000 1.71330 -0.011464 -0.000000 0.005382 12.23101 0.00000 8.92216 0.009765 -0.000000 -0.005178 6.74198 0.00000 0.43618 -0.009765 -0.000000 0.005178 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7943051086 eV energy without entropy= -689.7943051086 energy(sigma->0) = -689.79430511 d Force = 0.3862158E-04[ 0.148E-04, 0.625E-04] d Energy = 0.1836456E-04 0.203E-04 d Force = 0.4125597E-01[ 0.412E-01, 0.413E-01] d Ewald = 0.4446190E+00-0.403E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4261385E-02 (-0.8253950E-02) number of electron 560.0000001 magnetization augmentation part 35.0976767 magnetization free energy = -0.677465828318E+03 energy without entropy= -0.677465828318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2875165E-04 (-0.2510171E-03) number of electron 560.0000001 magnetization augmentation part 35.0893830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 1.1226 free energy = -0.677465799567E+03 energy without entropy= -0.677465799567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4361540E-04 (-0.1274889E-04) number of electron 560.0000001 magnetization augmentation part 35.0880678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.0923 1.4694 free energy = -0.677465755951E+03 energy without entropy= -0.677465755951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.9848081E-05 (-0.3396844E-05) number of electron 560.0000001 magnetization augmentation part 35.0880678 magnetization free energy = -0.677465746103E+03 energy without entropy= -0.677465746103E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5245 2 -35.5245 3 -35.1705 4 -35.1705 5 -35.0728 6 -35.0728 7 -35.0728 8 -35.0728 9 -39.1283 10 -39.2104 11 -39.0660 12 -39.0660 13 -39.0571 14 -39.0571 15 -39.0571 16 -39.0571 17 -95.1412 18 -95.1412 19 -95.1412 20 -95.1412 21 -94.8749 22 -94.8749 23 -94.8749 24 -94.8749 25 -93.8827 26 -93.8827 27 -93.3721 28 -93.3721 29 -93.2503 30 -93.2503 31 -93.2503 32 -93.2503 33 -74.4354 34 -74.4354 35 -74.4354 36 -74.4354 37 -74.6358 38 -74.6358 39 -74.6358 40 -74.6358 41 -74.6284 42 -74.6284 43 -74.6284 44 -74.6284 45 -74.8185 46 -74.8185 47 -74.8185 48 -74.8185 49 -74.6259 50 -74.6259 51 -74.6259 52 -74.6259 53 -74.5277 54 -74.5277 55 -74.5277 56 -74.5277 57 -74.7127 58 -74.7127 59 -74.7127 60 -74.7127 61 -74.2023 62 -74.2023 63 -74.2023 64 -74.2023 65 -75.2191 66 -75.2191 67 -74.8865 68 -74.8865 69 -75.1142 70 -75.1142 71 -75.1142 72 -75.1142 73 -74.8618 74 -74.8618 75 -74.8618 76 -74.8618 77 -75.2991 78 -75.2991 79 -75.2991 80 -75.2991 81 -75.1550 82 -75.1551 83 -75.1550 84 -75.1551 85 -75.0765 86 -75.0765 87 -38.7440 88 -38.7440 89 -39.1141 90 -39.1141 91 -38.0269 92 -38.0269 93 -38.9728 94 -38.9728 95 -38.2665 96 -38.2665 97 -38.2665 98 -38.2665 99 -38.5847 100 -38.5846 101 -38.5847 102 -38.5846 103 -38.2604 104 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2.24128 -0.00000 5.75900 0.009643 -0.000000 0.006673 16.73372 -0.00000 3.60079 -0.009643 0.000000 -0.006673 23.43524 6.22251 1.02067 -0.001221 0.001776 -0.002939 15.44400 6.22251 8.11108 0.001221 0.001776 0.002939 5.49187 1.79618 8.22510 0.001221 -0.001776 0.002939 13.48312 1.79618 1.13469 -0.001221 -0.001776 -0.002939 20.44528 3.86253 8.57290 -0.003067 -0.001948 -0.005971 18.43396 3.86253 0.55884 0.003067 -0.001948 0.005971 8.48184 4.15615 0.67287 0.003067 0.001948 0.005971 10.49315 4.15615 8.68692 -0.003067 0.001948 -0.005971 20.93364 4.16439 3.81311 0.004533 0.008994 0.016316 17.94560 4.16439 5.31863 -0.004533 0.008994 -0.016316 7.99348 3.85430 5.43266 -0.004533 -0.008994 -0.016316 10.98152 3.85430 3.92713 0.004533 -0.008994 0.016316 20.75189 5.08087 6.05228 0.005549 -0.002173 -0.010549 18.12735 5.08087 3.07946 -0.005549 -0.002173 0.010549 8.17522 2.93781 3.19349 -0.005549 0.002173 0.010549 10.79977 2.93781 6.16631 0.005549 0.002173 -0.010549 20.89301 6.58532 4.12398 -0.003748 -0.008362 0.003743 17.98623 6.58532 5.00777 0.003748 -0.008362 -0.003743 8.03411 1.43336 5.12179 0.003748 0.008362 -0.003743 10.94088 1.43336 4.23800 -0.003748 0.008362 0.003743 20.38305 1.45057 8.87308 0.011937 0.005098 -0.000296 18.49619 1.45057 0.25867 -0.011937 0.005098 0.000296 8.54407 6.56811 0.37269 -0.011937 -0.005098 0.000296 10.43092 6.56811 8.98710 0.011937 -0.005098 -0.000296 21.29947 2.95687 1.23528 -0.001802 -0.004187 0.007209 17.57977 2.95687 7.89646 0.001802 -0.004187 -0.007209 7.62765 5.06181 8.01048 0.001802 0.004187 -0.007209 11.34734 5.06181 1.34931 -0.001802 0.004187 0.007209 22.82308 5.34259 4.81713 0.004301 -0.006534 -0.000317 16.05616 5.34259 4.31461 -0.004301 -0.006534 0.000317 6.10404 2.67609 4.42863 -0.004301 0.006534 0.000317 12.87096 2.67609 4.93116 0.004301 0.006534 -0.000317 3.40054 2.69041 0.10530 -0.002507 -0.008101 -0.002963 15.57446 2.69041 9.25449 0.002507 -0.008101 0.002963 25.52658 5.32827 9.14047 0.002507 0.008101 0.002963 13.35266 5.32827 -0.00872 -0.002507 0.008101 -0.002963 0.77261 -0.00000 1.92794 -0.015612 0.000000 -0.004394 18.20238 -0.00000 7.43185 0.015612 0.000000 0.004394 10.00030 -0.00000 6.64419 -0.001649 0.000000 0.001658 8.97470 -0.00000 2.71560 0.001649 0.000000 -0.001658 3.64317 2.73149 6.11316 0.006566 0.000891 0.009903 15.33182 2.73149 3.24664 -0.006566 0.000891 -0.009903 25.28395 5.28719 3.13261 -0.006566 -0.000891 -0.009903 13.59529 5.28719 5.99913 0.006566 -0.000891 0.009903 20.43381 5.83576 1.48106 0.002966 -0.000298 -0.001135 18.44543 5.83576 7.65068 -0.002966 -0.000298 0.001135 8.49331 2.18292 7.76471 -0.002966 0.000298 0.001135 10.48169 2.18292 1.59509 0.002966 0.000298 -0.001135 19.81633 2.17507 6.24003 0.004095 0.010618 -0.003058 19.06291 2.17507 2.89172 -0.004095 0.010618 0.003058 9.11079 5.84361 3.00574 -0.004095 -0.010618 0.003058 9.86421 5.84361 6.35405 0.004095 -0.010618 -0.003058 3.61422 3.00202 3.18810 0.006682 0.005252 0.010732 15.36077 3.00202 6.17169 -0.006682 0.005252 -0.010732 25.31290 5.01667 6.05767 -0.006682 -0.005252 -0.010732 13.56634 5.01667 3.07407 0.006682 -0.005252 0.010732 12.25715 -0.00000 7.94278 0.007835 0.000000 -0.004985 6.71785 -0.00000 1.41702 -0.007835 0.000000 0.004985 1.74321 -0.00000 2.08585 0.002248 0.000000 0.012132 17.23179 -0.00000 7.27394 -0.002248 0.000000 -0.012132 0.35715 -0.00000 2.80622 -0.013842 -0.000000 0.002432 18.61784 -0.00000 6.55357 0.013842 0.000000 -0.002432 10.91373 -0.00000 7.05072 0.009924 -0.000000 0.000594 8.06126 -0.00000 2.30907 -0.009924 0.000000 -0.000594 9.40143 -0.00000 7.40935 0.004279 -0.000000 -0.003200 9.57356 -0.00000 1.95044 -0.004279 0.000000 0.003200 4.25716 2.43227 6.85171 -0.002925 0.005732 -0.004977 14.71784 2.43227 2.50808 0.002925 0.005732 0.004977 24.66996 5.58642 2.39405 0.002925 -0.005732 0.004977 14.20928 5.58642 6.73769 -0.002925 -0.005732 -0.004977 3.11154 1.92869 5.87435 0.004652 0.003256 0.006905 15.86345 1.92869 3.48544 -0.004652 0.003256 -0.006905 25.81558 6.08999 3.37141 -0.004652 -0.003256 -0.006905 13.06366 6.08999 5.76033 0.004652 -0.003256 0.006905 21.32877 5.79697 1.06161 -0.002677 -0.003009 -0.004038 17.55047 5.79697 8.07014 0.002677 -0.003009 0.004038 7.59835 2.22172 8.18416 0.002677 0.003009 0.004038 11.37665 2.22172 1.17563 -0.002677 0.003009 -0.004038 20.60634 6.27893 2.34752 0.001737 -0.001941 0.001536 18.27290 6.27893 6.78423 -0.001737 -0.001941 -0.001536 8.32077 1.73975 6.89825 -0.001737 0.001941 -0.001536 10.65422 1.73975 2.46154 0.001737 0.001941 0.001536 20.49614 2.08509 5.54717 -0.000189 0.010142 -0.006511 18.38310 2.08509 3.58458 0.000189 0.010142 0.006511 8.43098 5.93359 3.69860 0.000189 -0.010142 0.006511 10.54402 5.93359 5.66119 -0.000189 -0.010142 -0.006511 20.15138 1.68974 7.03308 0.011244 0.004266 -0.013200 18.72786 1.68974 2.09867 -0.011244 0.004266 0.013200 8.77574 6.32894 2.21269 -0.011244 -0.004266 0.013200 10.19926 6.32894 7.14710 0.011244 -0.004266 -0.013200 3.69854 2.02041 3.10132 -0.001468 -0.007888 -0.000715 15.27645 2.02041 6.25847 0.001468 -0.007888 0.000715 25.22857 5.99827 6.14445 0.001468 0.007888 0.000715 13.65067 5.99827 2.98729 -0.001468 0.007888 -0.000715 22.67982 3.21648 2.48680 -0.010562 -0.006140 -0.001969 16.19942 3.21648 6.64494 0.010562 -0.006140 0.001969 6.24729 4.80221 6.75897 0.010562 0.006140 0.001969 12.72770 4.80221 2.60083 -0.010562 0.006140 -0.001969 13.20402 -0.00000 7.64595 0.006436 0.000000 -0.002745 5.77097 -0.00000 1.71384 -0.006436 -0.000000 0.002745 12.23268 -0.00000 8.92324 0.011359 -0.000000 -0.004711 6.74231 -0.00000 0.43655 -0.011359 0.000000 0.004711 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7947991597 eV energy without entropy= -689.7947991597 energy(sigma->0) = -689.79479916 d Force = 0.4332969E-03[ 0.132E-03, 0.735E-03] d Energy = 0.4940511E-03-0.608E-04 d Force =-0.8013822E+00[-0.803E+00,-0.800E+00] d Ewald =-0.2366095E+01 0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000494 1 .order -0.000467 -0.000777 -0.000157 (g-gl).g = 0.224E-02 g.g = 0.221E-02 gl.gl = 0.181E-02 g(Force) = 0.216E-02 g(Stress)= 0.456E-04 ortho =-0.329E-04 gamma = 1.23616 trial = 0.35839 opt step = 0.44918 (harmonic = 0.44918) maximal distance =0.00105890 next E = -689.794792 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.3 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.032 6.013 0.211 8.256 2 2.032 6.013 0.211 8.256 3 2.053 6.054 0.267 8.374 4 2.053 6.054 0.267 8.374 5 2.038 6.035 0.245 8.318 6 2.038 6.035 0.245 8.318 7 2.038 6.035 0.245 8.318 8 2.038 6.035 0.245 8.318 9 0.256 0.399 0.269 0.924 10 0.249 0.383 0.256 0.888 11 0.263 0.404 0.267 0.934 12 0.263 0.404 0.267 0.934 13 0.254 0.385 0.253 0.892 14 0.254 0.385 0.253 0.892 15 0.254 0.385 0.253 0.892 16 0.254 0.385 0.253 0.892 17 1.048 1.902 0.824 3.774 18 1.048 1.902 0.824 3.774 19 1.048 1.902 0.824 3.774 20 1.048 1.902 0.824 3.774 21 1.049 1.900 0.819 3.768 22 1.049 1.900 0.819 3.768 23 1.049 1.900 0.819 3.768 24 1.049 1.900 0.819 3.768 25 1.318 2.855 0.003 4.177 26 1.318 2.855 0.003 4.177 27 1.318 2.846 0.002 4.166 28 1.318 2.846 0.002 4.166 29 1.317 2.858 0.003 4.178 30 1.317 2.858 0.003 4.178 31 1.317 2.858 0.003 4.178 32 1.317 2.858 0.003 4.178 33 1.261 2.929 0.015 4.205 34 1.261 2.929 0.015 4.205 35 1.261 2.929 0.015 4.205 36 1.261 2.929 0.015 4.205 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 1.263 2.924 0.016 4.203 42 1.263 2.924 0.016 4.203 43 1.263 2.924 0.016 4.203 44 1.263 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 1.257 2.922 0.013 4.191 50 1.257 2.922 0.013 4.191 51 1.257 2.922 0.013 4.191 52 1.257 2.922 0.013 4.191 53 1.260 2.921 0.015 4.196 54 1.260 2.921 0.015 4.196 55 1.260 2.921 0.015 4.196 56 1.260 2.921 0.015 4.196 57 1.259 2.925 0.015 4.199 58 1.259 2.925 0.015 4.199 59 1.259 2.925 0.015 4.199 60 1.259 2.925 0.015 4.199 61 1.270 2.899 0.017 4.187 62 1.270 2.899 0.017 4.187 63 1.270 2.899 0.017 4.187 64 1.270 2.899 0.017 4.187 65 1.232 2.992 0.012 4.236 66 1.232 2.992 0.012 4.236 67 1.231 3.000 0.012 4.243 68 1.231 3.000 0.012 4.243 69 1.238 2.975 0.011 4.225 70 1.238 2.976 0.011 4.225 71 1.238 2.975 0.011 4.225 72 1.238 2.976 0.011 4.225 73 1.242 2.969 0.013 4.224 74 1.242 2.969 0.013 4.224 75 1.242 2.969 0.013 4.224 76 1.242 2.969 0.013 4.224 77 1.239 2.976 0.013 4.227 78 1.239 2.976 0.013 4.227 79 1.239 2.976 0.013 4.227 80 1.239 2.976 0.013 4.227 81 1.232 2.992 0.012 4.236 82 1.232 2.992 0.012 4.236 83 1.232 2.992 0.012 4.236 84 1.232 2.992 0.012 4.236 85 1.239 2.966 0.012 4.217 86 1.239 2.966 0.012 4.217 87 0.150 0.006 0.000 0.156 88 0.150 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 0.142 0.006 0.000 0.148 92 0.142 0.006 0.000 0.148 93 0.156 0.006 0.000 0.162 94 0.156 0.006 0.000 0.162 95 0.143 0.006 0.000 0.149 96 0.143 0.006 0.000 0.149 97 0.143 0.006 0.000 0.149 98 0.143 0.006 0.000 0.149 99 0.147 0.006 0.000 0.153 100 0.147 0.006 0.000 0.153 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.148 0.006 0.000 0.155 104 0.148 0.006 0.000 0.155 105 0.148 0.006 0.000 0.155 106 0.148 0.006 0.000 0.155 107 0.150 0.006 0.000 0.157 108 0.150 0.006 0.000 0.157 109 0.150 0.006 0.000 0.157 110 0.150 0.006 0.000 0.157 111 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.148 0.006 0.000 0.155 116 0.148 0.006 0.000 0.155 117 0.148 0.006 0.000 0.155 118 0.148 0.006 0.000 0.155 119 0.148 0.006 0.000 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.147 0.006 0.000 0.153 127 0.148 0.006 0.000 0.154 128 0.148 0.006 0.000 0.154 129 0.151 0.006 0.000 0.157 130 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 111.42 248.75 11.37 371.54 total amount of memory used by VASP MPI-rank0 672203. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 415414. kBytes fftplans : 25227. kBytes grid : 124139. kBytes one-center: 1054. kBytes wavefun : 76369. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 13517.732 User time (sec): 13510.410 System time (sec): 7.323 Elapsed time (sec): 13550.313 Maximum memory used (kb): 771016. Average memory used (kb): N/A Minor page faults: 220787 Major page faults: 0 Voluntary context switches: 1725