vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 14:17:47 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.62 59 1.64 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.656 0.650- 92 1.63 97 1.63 82 1.65 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.575 0.507 0.695- 95 1.63 92 1.63 100 1.65 94 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.300 0.186 0.552- 3 1.64 7 1.65 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.360 0.435 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.637- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 17 1.65 29 1.68 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.388 0.689 0.567- 14 1.62 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.376 0.944 0.591- 3 1.62 14 1.62 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.859 0.519- 14 1.64 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.67 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.201 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.923 0.429 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.66 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.662- 30 1.62 3 1.64 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.843 0.719 0.585- 28 1.64 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.979 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.68 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.676 0.574 0.646- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.585 0.679- 31 1.65 10 1.66 95 0.565 0.341 0.691- 30 1.61 31 1.63 96 0.541 0.264 0.581- 110 0.98 30 1.65 97 0.829 0.777 0.698- 112 0.97 24 1.63 98 0.122 0.365 0.673- 113 0.98 29 1.62 99 0.184 0.648 0.634- 114 0.97 10 1.63 100 0.638 0.531 0.759- 115 0.98 31 1.65 101 0.402 0.662 0.792- 117 0.98 116 0.99 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.079 0.013 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.150 0.269 0.675- 98 0.98 114 0.128 0.610 0.664- 99 0.97 115 0.737 0.536 0.762- 100 0.98 116 0.492 0.619 0.799- 101 0.99 117 0.396 0.661 0.750- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.301037180 0.086943900 0.608182250 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344862710 0.345666520 0.536274390 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336398170 0.589137700 0.619446990 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346897040 0.836565330 0.539497480 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813715050 0.122546110 0.616887210 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838075180 0.353681920 0.535874710 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.821005820 0.656408170 0.649956510 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841469650 0.857046320 0.544546170 0.966194060 0.387220480 0.650789010 0.541622430 0.212807740 0.648189360 0.574909380 0.507264780 0.694546730 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.300441180 0.186103240 0.551724810 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359581080 0.435259550 0.595069420 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197949920 0.407048920 0.513541340 0.266469850 0.070596270 0.356161400 0.149331280 0.071262080 0.636715590 0.013143400 0.145037230 0.335993460 0.895330650 0.231654620 0.658777370 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387576700 0.688969030 0.566989890 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375599710 0.944143370 0.591099180 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187565380 0.858890040 0.519296810 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925104740 0.538157540 0.679526700 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785220970 0.201428530 0.556114200 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.923177830 0.428820640 0.585758410 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705409840 0.435942970 0.514328460 0.757940430 0.097847130 0.359697430 0.667502410 0.097590560 0.650548750 0.507396410 0.186302410 0.337791170 0.392380160 0.147587790 0.661540300 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.842932450 0.719458100 0.585033900 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886862310 0.979355830 0.593697600 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692784660 0.906726940 0.519157100 0.775356140 0.622372230 0.359647080 0.675757750 0.574171760 0.646397470 0.519321740 0.681792840 0.334086530 0.428627400 0.584784790 0.679244950 0.565324250 0.340564670 0.690629380 0.540622970 0.264299450 0.581080990 0.828566180 0.776986600 0.698326940 0.122402260 0.365274180 0.672796300 0.183814300 0.648222010 0.633546020 0.637605250 0.530529440 0.759307320 0.402163220 0.662214110 0.791557260 0.102292360 0.112412470 0.107321790 0.198865400 0.298167950 0.072601200 0.095080560 0.612451630 0.109616750 0.209179350 0.788478100 0.070919850 0.591497090 0.084283250 0.108099100 0.688240550 0.264416260 0.071642070 0.591767400 0.583985550 0.108371110 0.693729260 0.762150320 0.070965380 0.616080550 0.225494630 0.558358560 0.079289470 0.013471450 0.618996640 0.769129710 0.856581780 0.694937470 0.149587390 0.268583010 0.674844960 0.127563220 0.610372680 0.664098380 0.737459580 0.535677110 0.762150910 0.492299400 0.619272730 0.799228650 0.395853040 0.660814470 0.749625240 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 59 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12729226 0.12839901 0.38587568 0.37296141 0.12229756 0.30701142 0.30103718 0.08694390 0.60818225 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34486271 0.34566652 0.53627439 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33639817 0.58913770 0.61944699 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34689704 0.83656533 0.53949748 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81371505 0.12254611 0.61688721 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83807518 0.35368192 0.53587471 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82100582 0.65640817 0.64995651 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84146965 0.85704632 0.54454617 0.96619406 0.38722048 0.65078901 0.54162243 0.21280774 0.64818936 0.57490938 0.50726478 0.69454673 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30044118 0.18610324 0.55172481 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35958108 0.43525955 0.59506942 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19794992 0.40704892 0.51354134 0.26646985 0.07059627 0.35616140 0.14933128 0.07126208 0.63671559 0.01314340 0.14503723 0.33599346 0.89533065 0.23165462 0.65877737 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38757670 0.68896903 0.56698989 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37559971 0.94414337 0.59109918 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18756538 0.85889004 0.51929681 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92510474 0.53815754 0.67952670 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78522097 0.20142853 0.55611420 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92317783 0.42882064 0.58575841 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70540984 0.43594297 0.51432846 0.75794043 0.09784713 0.35969743 0.66750241 0.09759056 0.65054875 0.50739641 0.18630241 0.33779117 0.39238016 0.14758779 0.66154030 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84293245 0.71945810 0.58503390 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88686231 0.97935583 0.59369760 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69278466 0.90672694 0.51915710 0.77535614 0.62237223 0.35964708 0.67575775 0.57417176 0.64639747 0.51932174 0.68179284 0.33408653 0.42862740 0.58478479 0.67924495 0.56532425 0.34056467 0.69062938 0.54062297 0.26429945 0.58108099 0.82856618 0.77698660 0.69832694 0.12240226 0.36527418 0.67279630 0.18381430 0.64822201 0.63354602 0.63760525 0.53052944 0.75930732 0.40216322 0.66221411 0.79155726 0.10229236 0.11241247 0.10732179 0.19886540 0.29816795 0.07260120 0.09508056 0.61245163 0.10961675 0.20917935 0.78847810 0.07091985 0.59149709 0.08428325 0.10809910 0.68824055 0.26441626 0.07164207 0.59176740 0.58398555 0.10837111 0.69372926 0.76215032 0.07096538 0.61608055 0.22549463 0.55835856 0.07928947 0.01347145 0.61899664 0.76912971 0.85658178 0.69493747 0.14958739 0.26858301 0.67484496 0.12756322 0.61037268 0.66409838 0.73745958 0.53567711 0.76215091 0.49229940 0.61927273 0.79922865 0.39585304 0.66081447 0.74962524 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.93340261 0.84720918 14.24829913 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.36045260 3.36828518 12.56366480 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27797142 5.74074627 14.51220586 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.38027576 8.15176028 12.63917432 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.92909984 1.19412851 14.45223615 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16647274 3.44638981 12.55430123 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00014343 6.39625126 15.22697313 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19954954 8.35133360 12.75745342 9.41490410 3.77320027 15.24647667 5.27774228 2.07366672 15.18557291 5.60210097 4.94295034 16.27161854 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92759500 1.81344952 12.92563230 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.50387311 4.24130834 13.94109595 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92888736 3.96641493 12.03108218 2.59656749 0.68791265 8.34403531 1.45513178 0.69440051 14.91676909 0.12807350 1.41328918 7.87154726 8.72438836 2.25731675 15.43362542 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77667139 6.71353470 13.28325771 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65996377 9.20003512 13.84808244 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82769708 8.36929939 12.16591949 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01451662 5.24397928 15.91973408 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65144440 1.96278405 13.02846552 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.99574019 4.17856554 13.72296059 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87373921 4.24796780 12.04952258 7.38561409 0.95345375 8.42687629 6.50435708 0.95095365 15.24084794 4.94423299 1.81539030 7.91366344 3.82347784 1.43814265 15.49835446 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.21380353 7.01062995 13.70598700 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64187014 9.54315660 13.90895739 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75071542 8.83543746 12.16264641 7.55531834 6.06459417 8.42569670 6.58479976 5.59491336 15.14359308 5.06043722 6.64360761 7.82687232 4.17668255 5.69833012 15.91313333 5.50870040 3.31857113 16.17984411 5.26800322 2.57541842 13.61337949 8.07381400 7.57120607 16.36018009 1.19272679 3.55934850 15.76205642 1.79114536 6.31648270 14.84251342 6.21302959 5.16964863 17.78880891 3.91880711 6.45282620 18.54435019 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 6.00328602 2.19729183 13.08104567 0.77262197 0.13127012 14.50165520 7.49464602 8.34680697 16.28077267 1.45762740 2.61715880 15.81005177 1.24301684 5.94766671 15.55828434 7.18604213 5.21980918 17.85542763 4.79712289 6.03439165 18.72407306 3.85731869 6.43918766 17.56198024 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 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 non-local projection operator 1350 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4235743E+04 (-0.2386668E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -76187.72801244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11685462 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01755922 eigenvalues EBANDS = -1933.04548840 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.74266413 eV energy without entropy = 4235.72510491 energy(sigma->0) = 4235.73681106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4665853E+04 (-0.4566252E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -76187.72801244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11685462 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02422812 eigenvalues EBANDS = -6598.90466773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.10984630 eV energy without entropy = -430.13407442 energy(sigma->0) = -430.11792234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129360E+03 (-0.5107241E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -76187.72801244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11685462 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01169185 eigenvalues EBANDS = -7111.82808274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.04579758 eV energy without entropy = -943.05748943 energy(sigma->0) = -943.04969486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1224168E+02 (-0.1219654E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -76187.72801244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11685462 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01167081 eigenvalues EBANDS = -7124.06973718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.28747305 eV energy without entropy = -955.29914387 energy(sigma->0) = -955.29136332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3969706E+00 (-0.3964542E+00) number of electron 559.9999849 magnetization augmentation part 51.8865794 magnetization Broyden mixing: rms(total) = 0.81253E+01 rms(broyden)= 0.81196E+01 rms(prec ) = 0.84367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -76187.72801244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11685462 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01166747 eigenvalues EBANDS = -7124.46670445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.68444367 eV energy without entropy = -955.69611114 energy(sigma->0) = -955.68833282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080322E+03 (-0.4703913E+02) number of electron 559.9999879 magnetization augmentation part 42.2482975 magnetization Broyden mixing: rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01 rms(prec ) = 0.37964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77489.39675992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.03264953 PAW double counting = 45919.98396127 -45523.35189417 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5774.97083805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.65227980 eV energy without entropy = -847.66387563 energy(sigma->0) = -847.65614508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4604192E+00 (-0.1445725E+01) number of electron 559.9999881 magnetization augmentation part 41.5674037 magnetization Broyden mixing: rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01 rms(prec ) = 0.14890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77695.72896103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.18885300 PAW double counting = 65604.25471757 -65207.30081938 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.65625234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19186062 eV energy without entropy = -847.20345648 energy(sigma->0) = -847.19572590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3337105E+00 (-0.9644800E-01) number of electron 559.9999881 magnetization augmentation part 41.7807969 magnetization Broyden mixing: rms(total) = 0.59328E+00 rms(broyden)= 0.59327E+00 rms(prec ) = 0.61051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5562 1.0860 1.0860 2.4965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77790.58162925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.14042202 PAW double counting = 75641.84471760 -75244.94892446 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.36333763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85815014 eV energy without entropy = -846.86974600 energy(sigma->0) = -846.86201543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4490590E-01 (-0.4074460E-01) number of electron 559.9999881 magnetization augmentation part 41.7064399 magnetization Broyden mixing: rms(total) = 0.85493E-01 rms(broyden)= 0.85446E-01 rms(prec ) = 0.96041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 2.5221 1.0368 1.0368 1.3980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77912.24071669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02302922 PAW double counting = 83472.02682911 -83075.70763189 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.96535557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81324424 eV energy without entropy = -846.82484010 energy(sigma->0) = -846.81710953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6900036E-02 (-0.7469683E-02) number of electron 559.9999881 magnetization augmentation part 41.6628378 magnetization Broyden mixing: rms(total) = 0.60254E-01 rms(broyden)= 0.60224E-01 rms(prec ) = 0.68318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 2.5538 1.6327 1.0237 1.0237 0.6462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77934.91978595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59112396 PAW double counting = 83063.83829895 -82667.48485984 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.89552297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82014428 eV energy without entropy = -846.83174014 energy(sigma->0) = -846.82400956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5356161E-04 (-0.6689631E-03) number of electron 559.9999881 magnetization augmentation part 41.6763702 magnetization Broyden mixing: rms(total) = 0.34844E-01 rms(broyden)= 0.34841E-01 rms(prec ) = 0.43497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.5068 2.2220 1.0348 1.0348 1.0111 1.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77944.76224788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68697129 PAW double counting = 82858.82360606 -82462.39117063 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5340.22785113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82009071 eV energy without entropy = -846.83168658 energy(sigma->0) = -846.82395600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1406939E-02 (-0.7097457E-03) number of electron 559.9999881 magnetization augmentation part 41.6764855 magnetization Broyden mixing: rms(total) = 0.11974E-01 rms(broyden)= 0.11962E-01 rms(prec ) = 0.21022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 2.9337 2.5230 1.1425 1.1425 0.9049 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77961.21170954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83056288 PAW double counting = 82527.79230627 -82131.29362754 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5323.98963130 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82149765 eV energy without entropy = -846.83309352 energy(sigma->0) = -846.82536294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.3637644E-02 (-0.4546055E-03) number of electron 559.9999881 magnetization augmentation part 41.6817094 magnetization Broyden mixing: rms(total) = 0.13655E-01 rms(broyden)= 0.13649E-01 rms(prec ) = 0.17755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 3.1231 2.5424 1.1179 1.1179 1.1472 1.1472 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77973.35178694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89838458 PAW double counting = 82421.41141680 -82024.86233372 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5311.97141758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82513530 eV energy without entropy = -846.83673116 energy(sigma->0) = -846.82900059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4334210E-02 (-0.2990320E-03) number of electron 559.9999881 magnetization augmentation part 41.6817368 magnetization Broyden mixing: rms(total) = 0.96434E-02 rms(broyden)= 0.96352E-02 rms(prec ) = 0.12456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 3.4006 2.4844 2.0152 1.1247 1.1247 0.9090 1.0411 1.0119 1.0119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77980.37637647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92220088 PAW double counting = 82467.50527381 -82070.95364388 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5304.97752543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82946951 eV energy without entropy = -846.84106537 energy(sigma->0) = -846.83333480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4660387E-02 (-0.1093948E-03) number of electron 559.9999881 magnetization augmentation part 41.6791342 magnetization Broyden mixing: rms(total) = 0.33949E-02 rms(broyden)= 0.33888E-02 rms(prec ) = 0.54949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6991 4.7496 2.7435 2.5035 1.0919 1.0919 1.0671 1.0671 0.9106 0.9106 0.8556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77987.96602555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95630269 PAW double counting = 82559.21254644 -82162.66996461 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5297.41759044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83412990 eV energy without entropy = -846.84572576 energy(sigma->0) = -846.83799518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2620800E-02 (-0.4756958E-04) number of electron 559.9999881 magnetization augmentation part 41.6780505 magnetization Broyden mixing: rms(total) = 0.38305E-02 rms(broyden)= 0.38291E-02 rms(prec ) = 0.45028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 5.3109 2.8338 2.4714 1.0446 1.0446 1.2320 1.0068 1.0068 1.1146 0.8585 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77992.63553740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96244144 PAW double counting = 82587.24642674 -82190.70787114 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5292.75281191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83675069 eV energy without entropy = -846.84834656 energy(sigma->0) = -846.84061598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1067683E-02 (-0.2299687E-04) number of electron 559.9999881 magnetization augmentation part 41.6780275 magnetization Broyden mixing: rms(total) = 0.26112E-02 rms(broyden)= 0.26093E-02 rms(prec ) = 0.30821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6888 5.5700 2.8141 2.4629 1.3459 1.0210 1.0210 1.1436 1.1436 1.0449 1.0449 0.8269 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77993.76252678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95684451 PAW double counting = 82570.41457581 -82173.87697796 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5291.62033554 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83781838 eV energy without entropy = -846.84941424 energy(sigma->0) = -846.84168367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.6518913E-03 (-0.3231751E-05) number of electron 559.9999881 magnetization augmentation part 41.6783659 magnetization Broyden mixing: rms(total) = 0.14398E-02 rms(broyden)= 0.14395E-02 rms(prec ) = 0.18372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8373 6.6777 3.1098 2.4805 2.4805 0.9681 0.9681 1.1740 1.1740 0.8658 0.9835 0.9835 1.0100 1.0100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77994.40154449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95370959 PAW double counting = 82559.75531587 -82163.21788199 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.97867082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83847027 eV energy without entropy = -846.85006613 energy(sigma->0) = -846.84233556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.6113152E-03 (-0.4099528E-05) number of electron 559.9999881 magnetization augmentation part 41.6787065 magnetization Broyden mixing: rms(total) = 0.72008E-03 rms(broyden)= 0.71933E-03 rms(prec ) = 0.89123E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8420 7.0223 3.3854 2.5844 2.4766 0.9867 0.9867 1.1871 1.1871 1.0241 1.0241 1.0984 1.0984 0.8633 0.8633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77995.17065309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95065321 PAW double counting = 82552.28782826 -82155.75121203 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.20629952 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83908158 eV energy without entropy = -846.85067745 energy(sigma->0) = -846.84294687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1165006E-03 (-0.3330571E-05) number of electron 559.9999881 magnetization augmentation part 41.6784902 magnetization Broyden mixing: rms(total) = 0.65216E-03 rms(broyden)= 0.65097E-03 rms(prec ) = 0.73728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 7.2971 3.5675 2.7898 2.4820 1.2209 1.2209 0.9810 0.9810 1.2039 1.0637 0.9316 0.9316 0.9288 0.8625 0.6742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77995.37107090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95320122 PAW double counting = 82553.93847331 -82157.40197233 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.00843096 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83919808 eV energy without entropy = -846.85079395 energy(sigma->0) = -846.84306337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4349759E-04 (-0.3421735E-06) number of electron 559.9999881 magnetization augmentation part 41.6786015 magnetization Broyden mixing: rms(total) = 0.57608E-03 rms(broyden)= 0.57604E-03 rms(prec ) = 0.62620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8169 7.3800 3.7677 2.8091 2.4520 1.7027 0.9704 0.9704 1.1930 1.1930 0.9743 0.9743 1.0505 1.0505 0.8541 0.8641 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77995.43814965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95330054 PAW double counting = 82552.90718848 -82156.36965247 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.94253006 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83924158 eV energy without entropy = -846.85083745 energy(sigma->0) = -846.84310687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2242376E-04 (-0.2155629E-06) number of electron 559.9999881 magnetization augmentation part 41.6786366 magnetization Broyden mixing: rms(total) = 0.26837E-03 rms(broyden)= 0.26827E-03 rms(prec ) = 0.30469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8894 7.7435 4.6058 2.9343 2.4939 2.2524 0.9842 0.9842 1.1506 1.1506 0.9845 0.9845 1.1004 1.0256 1.0256 1.0024 0.8486 0.8486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77995.49216804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95386310 PAW double counting = 82555.24922303 -82158.71107125 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.88971242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83926401 eV energy without entropy = -846.85085987 energy(sigma->0) = -846.84312929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9795898E-05 (-0.1638997E-06) number of electron 559.9999881 magnetization augmentation part 41.6786366 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.32183472 -Hartree energ DENC = -77995.55868567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95474737 PAW double counting = 82556.01171580 -82159.47326966 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.82438322 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83927380 eV energy without entropy = -846.85086967 energy(sigma->0) = -846.84313909 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.3502 2 -90.3239 3 -90.2546 4 -89.9577 5 -90.1166 6 -90.2344 7 -90.4513 8 -90.2095 9 -90.2641 10 -90.2844 11 -89.9298 12 -90.4863 13 -90.2214 14 -90.3951 15 -90.4877 16 -90.3061 17 -91.2428 18 -89.9715 19 -90.4397 20 -90.2060 21 -90.5202 22 -90.2741 23 -90.1942 24 -90.7319 25 -89.9502 26 -90.6203 27 -90.1995 28 -91.2481 29 -90.8563 30 -90.6386 31 -90.6284 32 -75.4407 33 -76.3766 34 -76.1705 35 -76.0432 36 -76.4539 37 -76.1646 38 -76.1615 39 -75.9658 40 -76.0693 41 -76.3010 42 -76.0786 43 -75.7638 44 -76.2264 45 -76.3617 46 -76.2293 47 -76.7961 48 -75.4692 49 -76.0197 50 -76.1204 51 -76.2050 52 -76.4210 53 -76.2234 54 -76.1779 55 -76.2236 56 -76.0569 57 -76.3739 58 -76.0582 59 -76.3783 60 -76.1474 61 -76.0963 62 -76.6067 63 -75.4698 64 -76.5443 65 -76.1521 66 -76.9854 67 -76.5061 68 -76.4672 69 -76.1361 70 -76.6744 71 -76.0804 72 -76.4191 73 -76.0651 74 -76.6001 75 -76.3023 76 -76.8283 77 -76.3173 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.031460 0.088711 0.024692 3.63426 1.19171 7.19257 -0.078692 -0.055954 -0.097646 2.93340 0.84721 14.24830 -0.035913 -0.002700 -0.033586 0.97123 3.85722 3.50329 -0.011276 -0.027324 -0.043718 0.90298 3.70573 10.83359 -0.018652 0.528230 -0.541240 3.41744 3.59745 5.35298 -0.004704 0.011196 -0.099660 3.36045 3.36829 12.56366 -0.070193 -0.024054 0.036500 1.24822 6.13428 8.94548 -0.101745 -0.190350 0.212963 3.69168 6.06675 7.18110 -0.039177 0.005548 0.019290 3.27797 5.74075 14.51221 0.060111 -0.020786 -0.008721 1.09875 8.71490 3.43082 -0.001844 -0.012293 -0.058764 0.85291 8.51974 10.85694 0.506848 -0.313354 0.024186 3.49687 8.47842 5.34982 -0.014047 -0.035383 -0.104084 3.38028 8.15176 12.63917 -0.042856 0.011297 0.032793 6.08082 1.67149 9.05690 0.020398 -0.051958 -0.238399 8.46497 0.94761 7.21716 0.067555 -0.031546 -0.135021 7.92910 1.19413 14.45224 0.043970 0.016581 0.012359 5.80672 3.57953 3.47663 0.043354 -0.015232 -0.032144 5.83939 4.12208 10.79654 -0.266430 0.863357 -0.247290 8.24510 3.37049 5.37307 0.017309 0.062591 -0.103226 8.16647 3.44639 12.55430 0.005561 -0.010688 0.003529 6.15272 6.59847 9.01979 -0.057576 -0.083752 0.090537 8.52731 5.87548 7.14392 0.065750 0.015488 0.003564 8.00014 6.39625 15.22697 0.021650 -0.105174 -0.101286 5.87792 8.45681 3.45466 0.041700 -0.007160 -0.022310 5.74215 8.99612 10.84903 0.364651 -0.645068 0.556474 8.34349 8.26946 5.30158 -0.000586 0.010824 -0.126410 8.19955 8.35133 12.75745 0.044024 -0.001113 -0.043885 9.41490 3.77320 15.24648 0.009705 -0.071613 0.039525 5.27774 2.07367 15.18557 0.022683 -0.012084 -0.046261 5.60210 4.94295 16.27162 -0.018388 0.099176 -0.105123 0.68906 0.15158 2.41805 -0.010541 -0.018809 0.027141 0.78567 0.28331 10.26951 -0.092533 -0.036694 0.033202 2.92915 2.34931 6.28508 0.005693 0.002456 0.045035 2.92759 1.81345 12.92563 -0.052788 -0.042409 -0.025459 1.49618 2.62137 2.51760 0.004344 0.040460 0.017595 1.51343 2.69829 9.71899 -0.026907 -0.161546 -0.059878 4.06631 4.77389 6.27283 0.022315 -0.066877 -0.000295 3.50387 4.24131 13.94110 -0.037165 0.079622 -0.017926 4.52441 3.01355 4.30959 0.028358 -0.022312 0.021789 4.36128 3.65678 11.25752 -0.460781 -0.652100 1.171329 2.16173 4.24702 4.55125 -0.035337 0.020169 0.028840 1.92889 3.96641 12.03108 0.004043 -0.004079 -0.038687 2.59657 0.68791 8.34404 0.015397 -0.004153 -0.001558 1.45513 0.69440 14.91677 0.013589 -0.024396 -0.038212 0.12807 1.41329 7.87155 -0.025962 0.024853 -0.005727 8.72439 2.25732 15.43363 -0.010335 0.035358 -0.018473 0.48642 5.07362 2.56712 -0.004505 -0.018910 0.031248 0.68239 5.13945 10.10047 -0.277401 0.150720 -0.451292 2.99592 7.23511 6.28094 -0.013412 0.044843 0.001560 3.77667 6.71353 13.28326 -0.048310 -0.036960 -0.033074 1.60715 7.43449 2.49554 0.003174 0.004800 0.028810 1.39514 7.58721 9.65202 -0.056000 0.123417 -0.020247 4.10124 9.67208 6.28252 0.020665 -0.020513 0.034332 3.65996 9.20004 13.84808 -0.038096 0.030742 -0.016683 4.63566 7.89038 4.34491 0.009570 0.003388 0.041330 4.27747 8.48321 11.32740 0.198181 -0.080790 -0.044406 2.26703 9.11407 4.49902 -0.012295 0.024924 0.042688 1.82770 8.36930 12.16592 0.013700 -0.050785 0.002927 2.69151 5.62938 8.39388 0.063041 0.017623 -0.060646 0.27148 6.26216 7.65740 -0.012520 0.059066 -0.073164 9.01452 5.24398 15.91973 0.017101 -0.032312 -0.002119 5.42859 9.62889 2.44543 0.011737 -0.014179 0.020170 5.59987 0.78541 10.34024 0.069644 -0.056809 0.252394 7.95691 1.90265 6.00586 -0.025827 0.018905 0.051127 7.65144 1.96278 13.02847 0.011469 0.005919 0.025501 6.33020 2.31104 2.53359 -0.014698 0.026647 0.015178 6.41125 3.16724 9.60722 0.080643 -0.049419 0.207248 8.55761 4.33848 6.64003 -0.012755 -0.085151 -0.023763 8.99574 4.17857 13.72296 0.057864 0.028908 0.012845 9.49345 3.21236 4.35201 0.045679 -0.033198 0.011881 9.21417 3.18482 11.40914 1.109940 -0.317253 -1.747299 6.97112 3.95283 4.55476 -0.037972 0.012865 0.024125 6.87374 4.24797 12.04952 0.005189 0.010760 0.003900 7.38561 0.95345 8.42688 -0.094232 0.027629 0.092314 6.50436 0.95095 15.24085 0.059293 -0.110629 -0.044819 4.94423 1.81539 7.91366 0.082213 0.017678 0.099064 3.82348 1.43814 15.49835 -0.034985 0.035809 -0.009404 5.39188 4.76836 2.47371 -0.006670 -0.005988 -0.000999 5.71996 5.64559 10.25988 -0.202201 0.057896 -0.328936 8.04192 6.78240 5.88734 -0.033408 0.036787 0.013332 8.21380 7.01063 13.70599 0.062050 0.002088 -0.020825 6.37031 7.17392 2.51569 0.011649 0.021321 0.021143 6.31022 8.09821 9.62411 -0.006270 0.129614 -0.035548 8.65981 9.20799 6.59356 0.012417 -0.017515 0.032790 8.64187 9.54316 13.90896 0.010229 0.032447 -0.005315 9.59077 8.13619 4.28109 0.057555 -0.027965 0.029230 9.11864 8.07752 11.38299 -0.667416 0.501847 1.612522 7.07350 8.86620 4.48648 -0.047482 0.039120 0.009574 6.75072 8.83544 12.16265 0.029052 -0.015901 0.023095 7.55532 6.06459 8.42570 -0.027496 -0.006428 0.007839 6.58480 5.59491 15.14359 0.046952 -0.103737 -0.150704 5.06044 6.64361 7.82687 0.015114 0.022782 -0.033967 4.17668 5.69833 15.91313 0.118012 -0.052134 0.087948 5.50870 3.31857 16.17984 0.154653 0.018144 -0.069006 5.26800 2.57542 13.61338 -0.045100 -0.091840 -0.104316 8.07381 7.57121 16.36018 -0.040694 -0.033266 0.025495 1.19273 3.55935 15.76206 0.028802 -0.011867 -0.018071 1.79115 6.31648 14.84251 0.019499 -0.009377 0.023413 6.21303 5.16965 17.78881 -0.110858 0.239045 -0.193543 3.91881 6.45283 18.54435 0.226607 -0.027512 0.197198 0.99677 1.09538 2.51430 0.003638 -0.015534 -0.015133 1.93781 2.90544 1.70088 0.007831 -0.015552 -0.007703 0.92650 5.96792 2.56807 0.010603 0.011176 -0.013359 2.03831 7.68318 1.66149 0.000834 -0.016577 0.000707 5.76374 0.82128 2.53251 0.003574 -0.014803 -0.029694 6.70644 2.57656 1.67841 0.000222 -0.011908 -0.000134 5.76637 5.69054 2.53888 0.013878 0.018213 -0.013393 6.75992 7.42664 1.66255 0.003981 -0.020080 0.001217 6.00329 2.19729 13.08105 -0.005679 -0.022666 -0.039630 0.77262 0.13127 14.50166 -0.024663 -0.009964 0.003288 7.49465 8.34681 16.28077 -0.012890 -0.006938 -0.010758 1.45763 2.61716 15.81005 -0.000396 0.016786 -0.003372 1.24302 5.94767 15.55828 0.155805 -0.016259 0.120368 7.18604 5.21981 17.85543 -0.198677 0.093300 0.009208 4.79712 6.03439 18.72407 -0.582019 0.347165 -0.110412 3.85732 6.43919 17.56198 -0.103171 0.063394 0.508372 ----------------------------------------------------------------------------------- total drift: 0.027816 0.071630 0.003985 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8392738019 eV energy without entropy= -846.8508696670 energy(sigma->0) = -846.84313909 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.962 0.488 2.070 11 0.627 0.983 0.505 2.115 12 0.619 0.978 0.513 2.110 13 0.619 0.975 0.508 2.102 14 0.621 0.980 0.511 2.112 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.947 0.471 2.037 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.440 1.943 29 0.624 0.957 0.475 2.056 30 0.630 0.986 0.502 2.118 31 0.623 0.963 0.484 2.070 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.980 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.971 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.985 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.989 0.005 4.226 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.947 0.006 4.195 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.957 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.244 2.972 0.008 4.224 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.976 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.987 0.006 4.233 93 1.231 3.007 0.005 4.242 94 1.236 2.971 0.006 4.212 95 1.234 2.998 0.005 4.237 96 1.245 2.985 0.010 4.241 97 1.243 2.957 0.011 4.210 98 1.245 2.958 0.011 4.215 99 1.241 2.966 0.010 4.217 100 1.240 2.960 0.010 4.211 101 1.248 2.931 0.015 4.194 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.151 0.006 0.000 0.157 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.12 239.33 16.12 363.57 total amount of memory used by VASP MPI-rank0 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1056.995 User time (sec): 870.479 System time (sec): 186.516 Elapsed time (sec): 1057.942 Maximum memory used (kb): 943248. Average memory used (kb): N/A Minor page faults: 316572 Major page faults: 0 Voluntary context switches: 23239