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 08:58:29 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 0.302 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 1.68 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 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67 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 0.346 0.837 0.540- 55 1.62 51 1.63 57 1.63 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 0.122 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 0.353 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 0.657 0.650- 92 1.63 97 1.64 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 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.575 0.508 0.696- 95 1.63 92 1.64 94 1.65 100 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 0.301 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 1.68 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 0.150 0.071 0.637- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 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 0.385 0.688 0.567- 14 1.63 10 1.65 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- 26 1.62 14 1.63 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.862 0.519- 12 1.64 14 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 0.924 0.538 0.679- 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 0.922 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 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.393 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 0.840 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 1.67 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 0.675 0.577 0.648- 24 1.63 31 1.64 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.584 0.680- 31 1.65 10 1.67 95 0.563 0.341 0.691- 30 1.61 31 1.63 96 0.541 0.266 0.582- 110 0.98 30 1.65 97 0.829 0.778 0.699- 112 0.97 24 1.64 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.183 0.646 0.632- 114 0.97 10 1.63 100 0.642 0.523 0.761- 115 0.98 31 1.65 101 0.401 0.665 0.790- 117 0.98 116 0.98 102 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 0.226 0.559- 96 0.98 111 0.080 0.014 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.124 0.612 0.663- 99 0.97 115 0.742 0.532 0.763- 100 0.98 116 0.488 0.618 0.798- 101 0.98 117 0.393 0.666 0.749- 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 0.301823650 0.087327270 0.608442920 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344535510 0.346155950 0.536488660 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337142690 0.588826870 0.620096790 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346157680 0.836916100 0.539601480 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813713190 0.122078320 0.616796920 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837835880 0.353065960 0.535899480 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.820961710 0.656929990 0.650133060 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841238230 0.856716130 0.544415900 0.965737600 0.386682610 0.650845930 0.541631540 0.213176910 0.648490020 0.574684540 0.507579030 0.695960370 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.301251030 0.186250970 0.551976000 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359610200 0.435328210 0.595424930 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197759940 0.406880280 0.513546420 0.266469850 0.070596270 0.356161400 0.150462590 0.071226270 0.636959050 0.013143400 0.145037230 0.335993460 0.895538880 0.231259090 0.658494350 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.384615730 0.688207250 0.566737120 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375621560 0.944219110 0.591244840 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187103340 0.861641090 0.519465380 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.923970320 0.537590560 0.679389990 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785042500 0.200755480 0.556048020 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922306530 0.428879730 0.585856680 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705355730 0.435733970 0.514360770 0.757940430 0.097847130 0.359697430 0.667863250 0.098068020 0.650781870 0.507396410 0.186302410 0.337791170 0.392561020 0.147717390 0.661888710 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.840295830 0.719141050 0.584940100 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886759460 0.979010790 0.593654700 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692731910 0.906518090 0.519161810 0.775356140 0.622372230 0.359647080 0.674514390 0.577070030 0.647848600 0.519321740 0.681792840 0.334086530 0.429023470 0.584424990 0.680300720 0.563171850 0.340795460 0.691194680 0.541049100 0.266342430 0.581589060 0.828588770 0.777827280 0.698606860 0.121926390 0.365630080 0.673069430 0.182813670 0.645621650 0.632160640 0.641838410 0.523469720 0.760507610 0.401153570 0.664734380 0.790164250 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 0.615712130 0.226261750 0.558909410 0.080448400 0.013814580 0.619123660 0.768544010 0.857093270 0.694898250 0.149331400 0.269037070 0.674969090 0.123978930 0.611772420 0.662605170 0.741505700 0.532249300 0.763350350 0.488151660 0.617636070 0.797833510 0.392537390 0.665716550 0.748644680 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 0.30182365 0.08732727 0.60844292 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34453551 0.34615595 0.53648866 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33714269 0.58882687 0.62009679 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34615768 0.83691610 0.53960148 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81371319 0.12207832 0.61679692 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83783588 0.35306596 0.53589948 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82096171 0.65692999 0.65013306 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84123823 0.85671613 0.54441590 0.96573760 0.38668261 0.65084593 0.54163154 0.21317691 0.64849002 0.57468454 0.50757903 0.69596037 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30125103 0.18625097 0.55197600 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35961020 0.43532821 0.59542493 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19775994 0.40688028 0.51354642 0.26646985 0.07059627 0.35616140 0.15046259 0.07122627 0.63695905 0.01314340 0.14503723 0.33599346 0.89553888 0.23125909 0.65849435 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38461573 0.68820725 0.56673712 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37562156 0.94421911 0.59124484 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18710334 0.86164109 0.51946538 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92397032 0.53759056 0.67938999 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78504250 0.20075548 0.55604802 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92230653 0.42887973 0.58585668 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70535573 0.43573397 0.51436077 0.75794043 0.09784713 0.35969743 0.66786325 0.09806802 0.65078187 0.50739641 0.18630241 0.33779117 0.39256102 0.14771739 0.66188871 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84029583 0.71914105 0.58494010 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88675946 0.97901079 0.59365470 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69273191 0.90651809 0.51916181 0.77535614 0.62237223 0.35964708 0.67451439 0.57707003 0.64784860 0.51932174 0.68179284 0.33408653 0.42902347 0.58442499 0.68030072 0.56317185 0.34079546 0.69119468 0.54104910 0.26634243 0.58158906 0.82858877 0.77782728 0.69860686 0.12192639 0.36563008 0.67306943 0.18281367 0.64562165 0.63216064 0.64183841 0.52346972 0.76050761 0.40115357 0.66473438 0.79016425 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 0.61571213 0.22626175 0.55890941 0.08044840 0.01381458 0.61912366 0.76854401 0.85709327 0.69489825 0.14933140 0.26903707 0.67496909 0.12397893 0.61177242 0.66260517 0.74150570 0.53224930 0.76335035 0.48815166 0.61763607 0.79783351 0.39253739 0.66571655 0.74864468 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.94106623 0.85094486 14.25440603 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35726426 3.37305435 12.56868465 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28522626 5.73771745 14.52742917 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37307120 8.15517829 12.64161080 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.92908171 1.18957022 14.45012087 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16414092 3.44038770 12.55488153 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.99971361 6.40133604 15.23110929 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19729451 8.34811612 12.75440149 9.41045621 3.76795909 15.24781018 5.27783105 2.07726403 15.19261667 5.59991006 4.94601249 16.30473684 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93548644 1.81488905 12.93151710 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.50415686 4.24197738 13.94942472 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92703614 3.96477165 12.03120119 2.59656749 0.68791265 8.34403531 1.46615562 0.69405157 14.92247280 0.12807350 1.41328918 7.87154726 8.72641742 2.25346258 15.42699491 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.74781875 6.70611167 13.27733589 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66017668 9.20077316 13.85149491 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82319482 8.39610651 12.16986869 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.00346247 5.23845445 15.91653128 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64970533 1.95622564 13.02691508 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.98724997 4.17914133 13.72526282 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87321195 4.24593124 12.05027952 7.38561409 0.95345375 8.42687629 6.50787322 0.95560617 15.24630940 4.94423299 1.81539030 7.91366344 3.82524020 1.43940552 15.50651689 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.18811146 7.00754052 13.70378948 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64086794 9.53979442 13.90795234 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75020141 8.83340235 12.16275675 7.55531834 6.06459417 8.42569670 6.57268406 5.62315503 15.17758969 5.06043722 6.64360761 7.82687232 4.18054198 5.69482412 15.93786757 5.48772672 3.32082002 16.19308778 5.27215557 2.59532587 13.62528239 8.07403412 7.57939792 16.36673796 1.18808976 3.56281650 15.76845522 1.78139490 6.29114396 14.81005718 6.25427886 5.10085646 17.81692892 3.90896876 6.47738451 18.51171520 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 5.99969602 2.20476690 13.09395081 0.78391495 0.13461369 14.50463099 7.48893877 8.35179109 16.27985383 1.45513295 2.62158330 15.81295985 1.20809037 5.96130623 15.52330189 7.22546882 5.18640750 17.88352773 4.75670598 6.01844351 18.69138817 3.82500994 6.48695509 17.53900800 -------------------------------------------------------------------------------------------------------- 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 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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 1354 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) : 0.4235439E+04 (-0.2386655E+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 = 45986.69767358 -Hartree energ DENC = -76090.75042128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09822266 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02065171 eigenvalues EBANDS = -1933.68702438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.43901871 eV energy without entropy = 4235.41836700 energy(sigma->0) = 4235.43213481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4665536E+04 (-0.4566364E+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 = 45986.69767358 -Hartree energ DENC = -76090.75042128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09822266 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02259706 eigenvalues EBANDS = -6599.22475901 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.09677057 eV energy without entropy = -430.11936764 energy(sigma->0) = -430.10430293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129516E+03 (-0.5107353E+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 = 45986.69767358 -Hartree energ DENC = -76090.75042128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09822266 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01206971 eigenvalues EBANDS = -7112.16581750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.04835641 eV energy without entropy = -943.06042612 energy(sigma->0) = -943.05237965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1224553E+02 (-0.1220018E+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 = 45986.69767358 -Hartree energ DENC = -76090.75042128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09822266 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01199186 eigenvalues EBANDS = -7124.41127234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.29388911 eV energy without entropy = -955.30588097 energy(sigma->0) = -955.29788640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3969742E+00 (-0.3964572E+00) number of electron 559.9999761 magnetization augmentation part 51.8975862 magnetization Broyden mixing: rms(total) = 0.81265E+01 rms(broyden)= 0.81209E+01 rms(prec ) = 0.84382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -76090.75042128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09822266 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197584 eigenvalues EBANDS = -7124.80823052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.69086331 eV energy without entropy = -955.70283915 energy(sigma->0) = -955.69485526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081432E+03 (-0.4707728E+02) number of electron 559.9999807 magnetization augmentation part 42.2567427 magnetization Broyden mixing: rms(total) = 0.37640E+01 rms(broyden)= 0.37616E+01 rms(prec ) = 0.37966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77393.69424036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.05057695 PAW double counting = 45917.78485795 -45521.16680661 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5773.94847983 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.54765150 eV energy without entropy = -847.55924733 energy(sigma->0) = -847.55151678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4642375E+00 (-0.1446051E+01) number of electron 559.9999809 magnetization augmentation part 41.5741005 magnetization Broyden mixing: rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01 rms(prec ) = 0.14893E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77600.46805924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.20951577 PAW double counting = 65594.66523824 -65197.72943418 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5578.18711504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08341402 eV energy without entropy = -847.09500988 energy(sigma->0) = -847.08727930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3323904E+00 (-0.9655200E-01) number of electron 559.9999809 magnetization augmentation part 41.7886997 magnetization Broyden mixing: rms(total) = 0.59367E+00 rms(broyden)= 0.59365E+00 rms(prec ) = 0.61088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 1.0861 1.0861 2.4987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77695.59128412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.15460457 PAW double counting = 75622.32111239 -75225.44276948 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5486.61912736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75102357 eV energy without entropy = -846.76261943 energy(sigma->0) = -846.75488886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4408742E-01 (-0.4105218E-01) number of electron 559.9999809 magnetization augmentation part 41.7134681 magnetization Broyden mixing: rms(total) = 0.85787E-01 rms(broyden)= 0.85742E-01 rms(prec ) = 0.96193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 2.5207 1.0377 1.0377 1.4088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77818.02548826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05542587 PAW double counting = 83465.73861940 -83069.44280356 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5369.45913003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70693615 eV energy without entropy = -846.71853201 energy(sigma->0) = -846.71080144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.7036824E-02 (-0.7462782E-02) number of electron 559.9999809 magnetization augmentation part 41.6698064 magnetization Broyden mixing: rms(total) = 0.60089E-01 rms(broyden)= 0.60059E-01 rms(prec ) = 0.68065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.5531 1.6527 1.0260 1.0260 0.6417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77840.81973874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61525020 PAW double counting = 83037.19509135 -82640.86347340 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5347.26754280 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71397297 eV energy without entropy = -846.72556883 energy(sigma->0) = -846.71783826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.2966836E-04 (-0.6718543E-03) number of electron 559.9999809 magnetization augmentation part 41.6834946 magnetization Broyden mixing: rms(total) = 0.34595E-01 rms(broyden)= 0.34592E-01 rms(prec ) = 0.43172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 2.5101 2.2040 1.0340 1.0340 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77850.79646393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71221497 PAW double counting = 82831.99467178 -82435.58413490 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5337.46667165 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71394331 eV energy without entropy = -846.72553916 energy(sigma->0) = -846.71780859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1336262E-02 (-0.6989593E-03) number of electron 559.9999809 magnetization augmentation part 41.6838702 magnetization Broyden mixing: rms(total) = 0.11978E-01 rms(broyden)= 0.11966E-01 rms(prec ) = 0.21006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 2.9291 2.5221 1.1417 1.1417 0.8998 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77867.04240236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85167666 PAW double counting = 82512.62136966 -82116.14650818 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5321.42585578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71527957 eV energy without entropy = -846.72687543 energy(sigma->0) = -846.71914485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.3465450E-02 (-0.4416438E-03) number of electron 559.9999809 magnetization augmentation part 41.6890398 magnetization Broyden mixing: rms(total) = 0.13552E-01 rms(broyden)= 0.13546E-01 rms(prec ) = 0.17671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 3.1158 2.5433 1.1334 1.1334 1.1432 1.1432 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77879.40397104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92152154 PAW double counting = 82402.36936295 -82005.84378620 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5309.18831271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71874502 eV energy without entropy = -846.73034088 energy(sigma->0) = -846.72261030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4171931E-02 (-0.3014561E-03) number of electron 559.9999809 magnetization augmentation part 41.6891718 magnetization Broyden mixing: rms(total) = 0.96032E-02 rms(broyden)= 0.95948E-02 rms(prec ) = 0.12417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5762 3.4304 2.4796 2.0335 1.1350 1.1350 0.9049 1.0393 1.0140 1.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77886.55939717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94563849 PAW double counting = 82448.16555242 -82051.63699003 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5302.06416110 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72291695 eV energy without entropy = -846.73451281 energy(sigma->0) = -846.72678224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4622370E-02 (-0.1139610E-03) number of electron 559.9999809 magnetization augmentation part 41.6864740 magnetization Broyden mixing: rms(total) = 0.34785E-02 rms(broyden)= 0.34724E-02 rms(prec ) = 0.54945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6985 4.7243 2.7480 2.4978 1.0891 1.0891 1.0693 1.0693 0.9097 0.9097 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77894.44580590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98249306 PAW double counting = 82540.42107715 -82143.90147699 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5294.21026706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72753932 eV energy without entropy = -846.73913518 energy(sigma->0) = -846.73140461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2489096E-02 (-0.4397114E-04) number of electron 559.9999809 magnetization augmentation part 41.6854824 magnetization Broyden mixing: rms(total) = 0.37927E-02 rms(broyden)= 0.37914E-02 rms(prec ) = 0.44704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7171 5.3076 2.8356 2.4719 1.0452 1.0452 1.2332 1.0178 1.0178 1.1174 0.9213 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77898.95460897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98709135 PAW double counting = 82566.62566302 -82170.10982127 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.70479297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73002841 eV energy without entropy = -846.74162428 energy(sigma->0) = -846.73389370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1069210E-02 (-0.2427407E-04) number of electron 559.9999809 magnetization augmentation part 41.6855484 magnetization Broyden mixing: rms(total) = 0.26468E-02 rms(broyden)= 0.26448E-02 rms(prec ) = 0.31080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6978 5.5976 2.8226 2.4610 1.3597 1.1692 1.1692 1.0130 1.0130 1.0465 1.0465 0.8380 0.8380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77900.15236088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98148387 PAW double counting = 82550.45207142 -82153.93712984 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.50160262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73109762 eV energy without entropy = -846.74269349 energy(sigma->0) = -846.73496291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.6459481E-03 (-0.3183832E-05) number of electron 559.9999809 magnetization augmentation part 41.6858507 magnetization Broyden mixing: rms(total) = 0.14344E-02 rms(broyden)= 0.14342E-02 rms(prec ) = 0.18205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8463 6.7198 3.1383 2.4948 2.4948 0.9689 0.9689 1.1793 1.1793 0.8744 1.0279 1.0279 0.9637 0.9637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77900.80011870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97859895 PAW double counting = 82539.82690140 -82143.31230753 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.85125812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73174357 eV energy without entropy = -846.74333943 energy(sigma->0) = -846.73560886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.5960617E-03 (-0.4280342E-05) number of electron 559.9999809 magnetization augmentation part 41.6861736 magnetization Broyden mixing: rms(total) = 0.71216E-03 rms(broyden)= 0.71131E-03 rms(prec ) = 0.87343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8428 7.0594 3.3798 2.5845 2.4859 0.9838 0.9838 1.1833 1.1833 1.0227 1.0227 1.0920 1.0920 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77901.56494416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97585312 PAW double counting = 82532.31200356 -82135.79827454 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.08341804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73233963 eV energy without entropy = -846.74393550 energy(sigma->0) = -846.73620492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.1044473E-03 (-0.3255746E-05) number of electron 559.9999809 magnetization augmentation part 41.6859422 magnetization Broyden mixing: rms(total) = 0.68326E-03 rms(broyden)= 0.68214E-03 rms(prec ) = 0.76667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8088 7.3206 3.5427 2.8005 2.4795 1.2261 1.2261 0.9784 0.9784 1.2097 0.9244 0.9244 1.0379 0.9720 0.8484 0.6630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77901.73540061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97826051 PAW double counting = 82534.00950941 -82137.49581675 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.91543707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73244408 eV energy without entropy = -846.74403994 energy(sigma->0) = -846.73630937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4395016E-04 (-0.3139098E-06) number of electron 559.9999809 magnetization augmentation part 41.6860615 magnetization Broyden mixing: rms(total) = 0.57781E-03 rms(broyden)= 0.57777E-03 rms(prec ) = 0.62833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8214 7.4135 3.7680 2.8117 2.4464 1.7485 0.9670 0.9670 1.1943 1.1943 0.9736 0.9736 1.0550 1.0550 0.8563 0.8590 0.8590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77901.79719794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97834511 PAW double counting = 82533.13015880 -82136.61539310 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.85484135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73248803 eV energy without entropy = -846.74408389 energy(sigma->0) = -846.73635332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2376989E-04 (-0.2392877E-06) number of electron 559.9999809 magnetization augmentation part 41.6861021 magnetization Broyden mixing: rms(total) = 0.24950E-03 rms(broyden)= 0.24936E-03 rms(prec ) = 0.28582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8852 7.7155 4.5869 2.9266 2.4952 2.2455 0.9795 0.9795 1.1573 1.1573 0.9728 0.9728 1.0356 1.0356 1.0918 1.0104 0.8432 0.8432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77901.84825465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97886479 PAW double counting = 82535.60538838 -82139.08997386 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.80497690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73251180 eV energy without entropy = -846.74410766 energy(sigma->0) = -846.73637709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9525946E-05 (-0.1519440E-06) number of electron 559.9999809 magnetization augmentation part 41.6861021 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.69767358 -Hartree energ DENC = -77901.90885911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97971269 PAW double counting = 82536.20823716 -82139.69257814 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.74547436 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73252133 eV energy without entropy = -846.74411719 energy(sigma->0) = -846.73638661 -------------------------------------------------------------------------------------------------------- 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 -90.3356 2 -90.3151 3 -90.2346 4 -89.9558 5 -90.1110 6 -90.2297 7 -90.4533 8 -90.2096 9 -90.2584 10 -90.3239 11 -89.9280 12 -90.4791 13 -90.2170 14 -90.4018 15 -90.4744 16 -90.2975 17 -91.2332 18 -89.9692 19 -90.4165 20 -90.2014 21 -90.5071 22 -90.2635 23 -90.1891 24 -90.7189 25 -89.9480 26 -90.6039 27 -90.1952 28 -91.2399 29 -90.8518 30 -90.6182 31 -90.6480 32 -75.4399 33 -76.3521 34 -76.1638 35 -76.0421 36 -76.4534 37 -76.1530 38 -76.1561 39 -75.9484 40 -76.0658 41 -76.2679 42 -76.0754 43 -75.7761 44 -76.2155 45 -76.3596 46 -76.2181 47 -76.8091 48 -75.4685 49 -76.0168 50 -76.1156 51 -76.1792 52 -76.4208 53 -76.2357 54 -76.1714 55 -76.2198 56 -76.0536 57 -76.3465 58 -76.0550 59 -76.3814 60 -76.1428 61 -76.0937 62 -76.6175 63 -75.4686 64 -76.5288 65 -76.1456 66 -76.9815 67 -76.5048 68 -76.4508 69 -76.1307 70 -76.6494 71 -76.0771 72 -76.4058 73 -76.0615 74 -76.5760 75 -76.2917 76 -76.8265 77 -76.3065 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.024195 0.078879 0.038180 3.63426 1.19171 7.19257 -0.077853 -0.055329 -0.089936 2.94107 0.85094 14.25441 -0.036247 -0.046963 -0.085593 0.97123 3.85722 3.50329 -0.011710 -0.027870 -0.038928 0.90298 3.70573 10.83359 -0.061133 0.507859 -0.572376 3.41744 3.59745 5.35298 -0.004645 0.009414 -0.094829 3.35726 3.37305 12.56868 0.054510 -0.017000 -0.009737 1.24822 6.13428 8.94548 -0.100414 -0.211513 0.204324 3.69168 6.06675 7.18110 -0.034688 0.005733 0.021326 3.28523 5.73772 14.52743 -0.058507 -0.031931 -0.144345 1.09875 8.71490 3.43082 -0.002234 -0.011867 -0.054100 0.85291 8.51974 10.85694 0.477643 -0.220733 -0.000745 3.49687 8.47842 5.34982 -0.013135 -0.033801 -0.099686 3.37307 8.15518 12.64161 0.049157 -0.009744 -0.035734 6.08082 1.67149 9.05690 0.018123 -0.047860 -0.229395 8.46497 0.94761 7.21716 0.069148 -0.029157 -0.127636 7.92908 1.18957 14.45012 0.029153 0.014980 0.019469 5.80672 3.57953 3.47663 0.043266 -0.015882 -0.027759 5.83939 4.12208 10.79654 -0.278712 0.850902 -0.224956 8.24510 3.37049 5.37307 0.016661 0.060364 -0.098816 8.16414 3.44039 12.55488 0.036948 0.050772 -0.022255 6.15272 6.59847 9.01979 -0.060810 -0.083947 0.099572 8.52731 5.87548 7.14392 0.060078 0.014208 0.005902 7.99971 6.40134 15.23111 -0.144393 -0.052995 0.011374 5.87792 8.45681 3.45466 0.041600 -0.007047 -0.018139 5.74215 8.99612 10.84903 0.338195 -0.650232 0.565607 8.34349 8.26946 5.30158 -0.001131 0.011726 -0.122085 8.19729 8.34812 12.75440 0.031404 0.027970 0.028916 9.41046 3.76796 15.24781 0.038894 0.026900 -0.044070 5.27783 2.07726 15.19262 0.060498 0.098357 0.025318 5.59991 4.94601 16.30474 0.437238 -0.160934 -0.159376 0.68906 0.15158 2.41805 -0.010639 -0.018619 0.025457 0.78567 0.28331 10.26951 -0.110080 -0.021830 -0.008517 2.92915 2.34931 6.28508 0.005236 0.004406 0.041831 2.93549 1.81489 12.93152 -0.048761 0.006857 -0.046727 1.49618 2.62137 2.51760 0.004437 0.039877 0.015821 1.51343 2.69829 9.71899 -0.027506 -0.154707 -0.058905 4.06631 4.77389 6.27283 0.021356 -0.067185 -0.001780 3.50416 4.24198 13.94942 -0.012672 0.024987 -0.039681 4.52441 3.01355 4.30959 0.029162 -0.022105 0.019499 4.36128 3.65678 11.25752 -0.531760 -0.656893 1.262627 2.16173 4.24702 4.55125 -0.036834 0.020475 0.026449 1.92704 3.96477 12.03120 0.033257 0.012060 0.020752 2.59657 0.68791 8.34404 0.017491 -0.004341 -0.006052 1.46616 0.69405 14.92247 -0.083097 -0.004501 0.013804 0.12807 1.41329 7.87155 -0.029018 0.026311 -0.012509 8.72642 2.25346 15.42699 -0.001894 -0.014724 0.036146 0.48642 5.07362 2.56712 -0.004573 -0.018340 0.029324 0.68239 5.13945 10.10047 -0.272798 0.155314 -0.449205 2.99592 7.23511 6.28094 -0.014553 0.044948 0.000452 3.74782 6.70611 13.27734 0.116181 0.050950 0.027004 1.60715 7.43449 2.49554 0.003322 0.003902 0.026898 1.39514 7.58721 9.65202 -0.045560 0.129041 0.025279 4.10124 9.67208 6.28252 0.020164 -0.023062 0.031029 3.66018 9.20077 13.85149 0.014196 -0.015148 -0.017133 4.63566 7.89038 4.34491 0.010139 0.003032 0.039275 4.27747 8.48321 11.32740 0.095475 -0.123863 0.081921 2.26703 9.11407 4.49902 -0.013813 0.024521 0.040249 1.82319 8.39611 12.16987 0.050159 -0.131840 0.001269 2.69151 5.62938 8.39388 0.058895 0.020200 -0.059353 0.27148 6.26216 7.65740 -0.008676 0.062145 -0.069153 9.00346 5.23845 15.91653 0.100879 0.041539 0.057536 5.42859 9.62889 2.44543 0.011355 -0.014032 0.018642 5.59987 0.78541 10.34024 0.073980 -0.058264 0.250482 7.95691 1.90265 6.00586 -0.026344 0.020518 0.047936 7.64971 1.95623 13.02692 0.004510 0.030552 -0.009601 6.33020 2.31104 2.53359 -0.014821 0.026191 0.013843 6.41125 3.16724 9.60722 0.082390 -0.052368 0.198980 8.55761 4.33848 6.64003 -0.012067 -0.084516 -0.025011 8.98725 4.17914 13.72526 0.059933 -0.028452 -0.002803 9.49345 3.21236 4.35201 0.046887 -0.032706 0.009508 9.21417 3.18482 11.40914 1.085480 -0.320775 -1.707431 6.97112 3.95283 4.55476 -0.039124 0.013119 0.022033 6.87321 4.24593 12.05028 0.011685 -0.001732 -0.007077 7.38561 0.95345 8.42688 -0.092149 0.026111 0.088710 6.50787 0.95561 15.24631 -0.020632 -0.103675 -0.054870 4.94423 1.81539 7.91366 0.079949 0.016692 0.094790 3.82524 1.43941 15.50652 -0.006872 -0.007513 -0.023068 5.39188 4.76836 2.47371 -0.007156 -0.005414 -0.002613 5.71996 5.64559 10.25988 -0.195291 0.062422 -0.331564 8.04192 6.78240 5.88734 -0.032921 0.037043 0.011888 8.18811 7.00754 13.70379 0.170950 0.016727 -0.000557 6.37031 7.17392 2.51569 0.011501 0.020662 0.019670 6.31022 8.09821 9.62411 -0.002469 0.127725 -0.040776 8.65981 9.20799 6.59356 0.012253 -0.020286 0.029762 8.64087 9.53979 13.90795 0.029387 -0.017837 -0.016321 9.59077 8.13619 4.28109 0.058673 -0.028094 0.027020 9.11864 8.07752 11.38299 -0.664367 0.455831 1.602494 7.07350 8.86620 4.48648 -0.048615 0.038815 0.007455 6.75020 8.83340 12.16276 -0.016758 0.015913 -0.022166 7.55532 6.06459 8.42570 -0.023520 -0.006601 0.004275 6.57268 5.62316 15.17759 -0.064859 -0.222513 -0.117213 5.06044 6.64361 7.82687 0.012458 0.022119 -0.037219 4.18054 5.69482 15.93787 -0.249855 0.098045 -0.159335 5.48773 3.32082 16.19309 0.188687 0.055763 -0.116952 5.27216 2.59533 13.62528 -0.021762 -0.149387 -0.056705 8.07403 7.57940 16.36674 0.002097 -0.032042 -0.060632 1.18809 3.56282 15.76846 0.004480 -0.021518 -0.020559 1.78139 6.29114 14.81006 0.015682 0.106623 0.155437 6.25428 5.10086 17.81693 -0.328237 0.387950 -0.161196 3.90897 6.47738 18.51172 -0.095614 0.156900 0.560549 0.99677 1.09538 2.51430 0.003389 -0.015825 -0.014631 1.93781 2.90544 1.70088 0.007620 -0.015760 -0.006773 0.92650 5.96792 2.56807 0.010258 0.010808 -0.012746 2.03831 7.68318 1.66149 0.000599 -0.016430 0.001780 5.76374 0.82128 2.53251 0.003455 -0.014946 -0.029281 6.70644 2.57656 1.67841 0.000135 -0.012058 0.000322 5.76637 5.69054 2.53888 0.013786 0.017993 -0.012908 6.75992 7.42664 1.66255 0.003912 -0.020128 0.001781 5.99970 2.20477 13.09395 0.026676 -0.039093 -0.098726 0.78391 0.13461 14.50463 -0.055773 -0.030428 -0.015529 7.48894 8.35179 16.27985 0.035966 -0.060310 -0.004009 1.45513 2.62158 15.81296 0.017440 -0.011432 0.003143 1.20809 5.96131 15.52330 0.182245 -0.078072 0.176948 7.22547 5.18641 17.88353 -0.282486 0.122085 -0.068697 4.75671 6.01844 18.69139 -0.217963 0.213622 -0.087949 3.82501 6.48696 17.53901 -0.017376 -0.014688 0.204366 ----------------------------------------------------------------------------------- total drift: 0.048580 0.086439 0.001798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7325213270 eV energy without entropy= -846.7441171891 energy(sigma->0) = -846.73638661 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.991 0.507 2.131 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.149 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.471 1.999 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.619 0.958 0.485 2.062 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.620 0.976 0.507 2.103 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.478 2.052 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 0.636 1.032 0.557 2.225 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 0.902 0.441 1.945 29 0.624 0.958 0.476 2.058 30 0.630 0.985 0.501 2.117 31 0.621 0.959 0.482 2.062 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 4.233 39 1.235 3.002 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.006 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.222 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.203 48 1.239 2.972 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 2.984 0.005 4.224 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 2.996 0.005 4.234 58 1.234 2.992 0.005 4.231 59 1.233 2.989 0.005 4.227 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 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 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 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 1.245 2.972 0.008 4.225 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 1.238 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.988 0.006 4.233 93 1.231 3.007 0.005 4.242 94 1.236 2.972 0.006 4.213 95 1.234 2.998 0.005 4.237 96 1.246 2.984 0.011 4.241 97 1.243 2.954 0.011 4.208 98 1.246 2.958 0.011 4.214 99 1.240 2.968 0.010 4.219 100 1.239 2.959 0.010 4.208 101 1.247 2.942 0.015 4.204 102 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 0.153 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 0.148 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 0.149 0.006 0.000 0.155 116 0.153 0.006 0.000 0.159 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.12 239.34 16.12 363.57 total amount of memory used by VASP MPI-rank0 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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): 1075.891 User time (sec): 890.815 System time (sec): 185.076 Elapsed time (sec): 1077.180 Maximum memory used (kb): 942356. Average memory used (kb): N/A Minor page faults: 308868 Major page faults: 0 Voluntary context switches: 23751