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 2025.07.02 00:30:46 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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 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 1.59 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 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 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 0.337 0.590 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 0.836 0.539- 57 1.62 51 1.62 55 1.62 59 1.63 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 0.839 0.355 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 0.823 0.655 0.649- 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 1.67 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.576 0.509 0.692- 92 1.63 95 1.63 94 1.64 100 1.64 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 0.298 0.185 0.551- 3 1.64 7 1.66 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 0.359 0.436 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 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.071 0.636- 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 1.67 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 0.387 0.689 0.566- 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 0.374 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 0.187 0.856 0.519- 14 1.63 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 0.926 0.537 0.680- 29 1.66 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 0.203 0.557- 17 1.64 21 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 0.925 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 0.706 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.096 0.650- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.391 0.149 0.661- 30 1.62 3 1.65 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 0.846 0.720 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 0.980 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 0.906 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.678 0.570 0.643- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.586 0.679- 31 1.64 10 1.66 95 0.570 0.341 0.689- 30 1.62 31 1.63 96 0.538 0.260 0.580- 110 0.98 30 1.65 97 0.827 0.774 0.698- 112 0.97 24 1.64 98 0.124 0.365 0.672- 113 0.98 29 1.62 99 0.186 0.649 0.635- 114 0.97 10 1.63 100 0.633 0.543 0.756- 115 0.97 31 1.64 101 0.399 0.654 0.795- 117 0.97 116 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 0.224 0.557- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.770 0.855 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.136 0.610 0.667- 99 0.97 115 0.733 0.543 0.761- 100 0.97 116 0.495 0.627 0.801- 101 0.98 117 0.395 0.658 0.754- 101 0.97 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 0.299730130 0.087223940 0.607778170 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344404080 0.344955600 0.536037620 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337354180 0.589700330 0.619060040 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346612580 0.836408870 0.539295110 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814131130 0.123075960 0.617015260 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838709260 0.354669830 0.536031520 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.822605170 0.654625680 0.649032440 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842139660 0.857808830 0.544431340 0.967173860 0.387046580 0.650837230 0.541795290 0.212256860 0.647435480 0.575816000 0.508560100 0.692108870 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.297665290 0.185475900 0.551041380 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358521020 0.435797520 0.594615120 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198022570 0.407337800 0.513295550 0.266469850 0.070596270 0.356161400 0.148116310 0.070601980 0.636255130 0.013143400 0.145037230 0.335993460 0.894842750 0.232376450 0.659066650 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387470360 0.688696640 0.566459740 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374433110 0.944320340 0.590873710 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187133420 0.856325580 0.519260080 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925757750 0.537258450 0.679821050 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785371610 0.202768270 0.556532390 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.925159670 0.429203940 0.585716070 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705623080 0.436287360 0.514382500 0.757940430 0.097847130 0.359697430 0.667436640 0.096395340 0.650181840 0.507396410 0.186302410 0.337791170 0.391367090 0.149428260 0.661029440 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.846409770 0.719852230 0.584664960 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887289750 0.980109560 0.593646400 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692918130 0.906458430 0.519195660 0.775356140 0.622372230 0.359647080 0.678431310 0.570143690 0.643255540 0.519321740 0.681792840 0.334086530 0.429761180 0.585893760 0.678507570 0.569870230 0.341115020 0.689217000 0.538093000 0.260252720 0.579733500 0.826743780 0.774125160 0.698095900 0.123667790 0.365044800 0.672345210 0.185956700 0.649011520 0.634936300 0.633269880 0.543488990 0.756467620 0.399366520 0.653822350 0.795437610 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 0.615725270 0.224181510 0.557473760 0.077457520 0.012845160 0.618845040 0.769633530 0.855387520 0.694653780 0.150238240 0.268361580 0.674653960 0.136023990 0.609550630 0.666961080 0.732627800 0.542568740 0.760569990 0.494916890 0.626947020 0.801436410 0.394729030 0.657620980 0.754138600 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 0.29973013 0.08722394 0.60777817 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34440408 0.34495560 0.53603762 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33735418 0.58970033 0.61906004 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34661258 0.83640887 0.53929511 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81413113 0.12307596 0.61701526 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83870926 0.35466983 0.53603152 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82260517 0.65462568 0.64903244 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84213966 0.85780883 0.54443134 0.96717386 0.38704658 0.65083723 0.54179529 0.21225686 0.64743548 0.57581600 0.50856010 0.69210887 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29766529 0.18547590 0.55104138 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35852102 0.43579752 0.59461512 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19802257 0.40733780 0.51329555 0.26646985 0.07059627 0.35616140 0.14811631 0.07060198 0.63625513 0.01314340 0.14503723 0.33599346 0.89484275 0.23237645 0.65906665 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38747036 0.68869664 0.56645974 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37443311 0.94432034 0.59087371 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18713342 0.85632558 0.51926008 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92575775 0.53725845 0.67982105 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78537161 0.20276827 0.55653239 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92515967 0.42920394 0.58571607 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70562308 0.43628736 0.51438250 0.75794043 0.09784713 0.35969743 0.66743664 0.09639534 0.65018184 0.50739641 0.18630241 0.33779117 0.39136709 0.14942826 0.66102944 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84640977 0.71985223 0.58466496 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88728975 0.98010956 0.59364640 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69291813 0.90645843 0.51919566 0.77535614 0.62237223 0.35964708 0.67843131 0.57014369 0.64325554 0.51932174 0.68179284 0.33408653 0.42976118 0.58589376 0.67850757 0.56987023 0.34111502 0.68921700 0.53809300 0.26025272 0.57973350 0.82674378 0.77412516 0.69809590 0.12366779 0.36504480 0.67234521 0.18595670 0.64901152 0.63493630 0.63326988 0.54348899 0.75646762 0.39936652 0.65382235 0.79543761 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 0.61572527 0.22418151 0.55747376 0.07745752 0.01284516 0.61884504 0.76963353 0.85538752 0.69465378 0.15023824 0.26836158 0.67465396 0.13602399 0.60955063 0.66696108 0.73262780 0.54256874 0.76056999 0.49491689 0.62694702 0.80143641 0.39472903 0.65762098 0.75413860 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.92066630 0.84993798 14.23883248 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35598356 3.36135775 12.55811783 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28728708 5.74622872 14.50314052 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37750390 8.15023568 12.63443326 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93315425 1.19929154 14.45523607 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17265142 3.45601632 12.55797492 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.01572801 6.37888211 15.20532431 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20607833 8.35876374 12.75476322 9.42445159 3.77150573 15.24760636 5.27942668 2.06829877 15.16791125 5.61093537 4.95557235 16.21450513 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.90054584 1.80733652 12.90962112 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49354355 4.24655049 13.93045275 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92959529 3.96922987 12.02532389 2.59656749 0.68791265 8.34403531 1.44329272 0.68796829 14.90598158 0.12807350 1.41328918 7.87154726 8.71963411 2.26435049 15.44040257 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77563518 6.71088044 13.27083752 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.64859604 9.20175958 13.84280020 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82348793 8.34431048 12.16505899 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.02087976 5.23521826 15.92663002 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65291229 1.97583891 13.03826274 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.01505188 4.18230054 13.72196866 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87581709 4.25132365 12.05078861 7.38561409 0.95345375 8.42687629 6.50371620 0.93930704 15.23225209 4.94423299 1.81539030 7.91366344 3.81360616 1.45607678 15.48638619 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.24768765 7.01447048 13.69734359 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64603526 9.55050119 13.90775789 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75201599 8.83282101 12.16354978 7.55531834 6.06459417 8.42569670 6.61085178 5.55566256 15.06998495 5.06043722 6.64360761 7.82687232 4.18773046 5.70913628 15.89585823 5.55299788 3.32393391 16.14675533 5.24335038 2.53598578 13.58181092 8.05605595 7.54332328 16.35476735 1.20505852 3.55711335 15.75148843 1.81202159 6.32417593 14.87508446 6.17078436 5.29593064 17.72228133 3.89155517 6.37105420 18.63525779 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 5.99982406 2.18449637 13.06031686 0.75477086 0.12516735 14.49810357 7.49955540 8.33516972 16.27412647 1.46396949 2.61500111 15.80557709 1.32546129 5.93965639 15.62535075 7.13895972 5.28696342 17.81839034 4.82262855 6.10917239 18.77579575 3.84636598 6.40806927 17.66771780 -------------------------------------------------------------------------------------------------------- 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 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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 1349 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) : 0.4236956E+04 (-0.2386821E+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 = 46270.73863620 -Hartree energ DENC = -76373.11074712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20129490 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01785411 eigenvalues EBANDS = -1933.95045675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.95649775 eV energy without entropy = 4236.93864364 energy(sigma->0) = 4236.95054638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668329E+04 (-0.4568366E+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 = 46270.73863620 -Hartree energ DENC = -76373.11074712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20129490 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02321033 eigenvalues EBANDS = -6602.28456236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.37225164 eV energy without entropy = -431.39546197 energy(sigma->0) = -431.37998842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118977E+03 (-0.5097066E+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 = 46270.73863620 -Hartree energ DENC = -76373.11074712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20129490 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01296373 eigenvalues EBANDS = -7114.17205966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.26999554 eV energy without entropy = -943.28295927 energy(sigma->0) = -943.27431678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215259E+02 (-0.1210747E+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 = 46270.73863620 -Hartree energ DENC = -76373.11074712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20129490 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01279603 eigenvalues EBANDS = -7126.32447842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42258200 eV energy without entropy = -955.43537803 energy(sigma->0) = -955.42684734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3990030E+00 (-0.3984797E+00) number of electron 559.9999762 magnetization augmentation part 51.8869800 magnetization Broyden mixing: rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01 rms(prec ) = 0.84379E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -76373.11074712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20129490 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01275406 eigenvalues EBANDS = -7126.72343950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.82158504 eV energy without entropy = -955.83433911 energy(sigma->0) = -955.82583640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080155E+03 (-0.4702324E+02) number of electron 559.9999807 magnetization augmentation part 42.2519886 magnetization Broyden mixing: rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01 rms(prec ) = 0.37980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -77675.42479380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12143988 PAW double counting = 45928.70553279 -45532.07476614 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5776.60092546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.80610973 eV energy without entropy = -847.81770554 energy(sigma->0) = -847.80997500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4660694E+00 (-0.1448426E+01) number of electron 559.9999809 magnetization augmentation part 41.5697786 magnetization Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14896E+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 = 46270.73863620 -Hartree energ DENC = -77882.61323328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.31046169 PAW double counting = 65633.34324379 -65236.39584390 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5580.45207164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.34004030 eV energy without entropy = -847.35163616 energy(sigma->0) = -847.34390559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3358719E+00 (-0.9691421E-01) number of electron 559.9999808 magnetization augmentation part 41.7835718 magnetization Broyden mixing: rms(total) = 0.59338E+00 rms(broyden)= 0.59336E+00 rms(prec ) = 0.61065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0863 1.0863 2.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -77977.74233972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.26187924 PAW double counting = 75675.23373180 -75278.34642400 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.87841874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00416838 eV energy without entropy = -847.01576424 energy(sigma->0) = -847.00803367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4803295E-01 (-0.4065993E-01) number of electron 559.9999808 magnetization augmentation part 41.7085771 magnetization Broyden mixing: rms(total) = 0.85393E-01 rms(broyden)= 0.85347E-01 rms(prec ) = 0.96025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 2.5211 1.0375 1.0375 1.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78100.15785453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16758437 PAW double counting = 83519.14161247 -83122.82916275 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.74571804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95613543 eV energy without entropy = -846.96773129 energy(sigma->0) = -846.96000072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6817684E-02 (-0.7470601E-02) number of electron 559.9999809 magnetization augmentation part 41.6649247 magnetization Broyden mixing: rms(total) = 0.59943E-01 rms(broyden)= 0.59913E-01 rms(prec ) = 0.68083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.5540 1.6551 1.0265 1.0265 0.6443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78122.88403185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72708379 PAW double counting = 83098.21654935 -82701.86806226 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.62189519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96295311 eV energy without entropy = -846.97454897 energy(sigma->0) = -846.96681840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5931821E-04 (-0.6873755E-03) number of electron 559.9999809 magnetization augmentation part 41.6786577 magnetization Broyden mixing: rms(total) = 0.34286E-01 rms(broyden)= 0.34283E-01 rms(prec ) = 0.43023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.5054 2.2289 1.0360 1.0360 1.0050 1.0050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78133.04519433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82705912 PAW double counting = 82888.98229236 -82492.55338056 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.64119208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96301243 eV energy without entropy = -846.97460829 energy(sigma->0) = -846.96687772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1498513E-02 (-0.6927114E-03) number of electron 559.9999809 magnetization augmentation part 41.6787554 magnetization Broyden mixing: rms(total) = 0.11952E-01 rms(broyden)= 0.11940E-01 rms(prec ) = 0.21026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 2.9415 2.5229 1.1453 1.1453 0.9023 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78149.40083067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96810538 PAW double counting = 82567.28715740 -82170.79338722 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5323.49295889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96451094 eV energy without entropy = -846.97610681 energy(sigma->0) = -846.96837623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3795105E-02 (-0.4573430E-03) number of electron 559.9999808 magnetization augmentation part 41.6840575 magnetization Broyden mixing: rms(total) = 0.13563E-01 rms(broyden)= 0.13557E-01 rms(prec ) = 0.17657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 3.1212 2.5428 1.1315 1.1315 1.1460 1.1460 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78161.74480361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03619474 PAW double counting = 82462.52427356 -82065.98009454 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5311.27127926 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96830605 eV energy without entropy = -846.97990191 energy(sigma->0) = -846.97217134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4493149E-02 (-0.3049451E-03) number of electron 559.9999809 magnetization augmentation part 41.6839674 magnetization Broyden mixing: rms(total) = 0.94317E-02 rms(broyden)= 0.94233E-02 rms(prec ) = 0.12234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 3.4338 2.4818 2.0242 1.1286 1.1286 1.0398 0.9065 1.0098 1.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78168.90700271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06003415 PAW double counting = 82511.98769942 -82115.44165346 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5304.13927966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97279920 eV energy without entropy = -846.98439506 energy(sigma->0) = -846.97666448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4571290E-02 (-0.1057180E-03) number of electron 559.9999809 magnetization augmentation part 41.6815499 magnetization Broyden mixing: rms(total) = 0.33387E-02 rms(broyden)= 0.33328E-02 rms(prec ) = 0.54386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7009 4.7602 2.7469 2.4958 1.0888 1.0888 1.0699 1.0699 0.9032 0.9032 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78176.41525266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09375323 PAW double counting = 82599.39892119 -82202.86104008 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5296.66115522 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97737049 eV energy without entropy = -846.98896635 energy(sigma->0) = -846.98123577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2598526E-02 (-0.4546836E-04) number of electron 559.9999809 magnetization augmentation part 41.6804065 magnetization Broyden mixing: rms(total) = 0.36399E-02 rms(broyden)= 0.36385E-02 rms(prec ) = 0.43420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7222 5.3389 2.8318 2.4709 1.0542 1.0542 1.2773 1.0111 1.0111 1.0935 0.9287 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78181.00856221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09936687 PAW double counting = 82627.16806772 -82230.63440753 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5292.07183692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97996901 eV energy without entropy = -846.99156488 energy(sigma->0) = -846.98383430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1134678E-02 (-0.2192559E-04) number of electron 559.9999809 magnetization augmentation part 41.6803939 magnetization Broyden mixing: rms(total) = 0.25669E-02 rms(broyden)= 0.25651E-02 rms(prec ) = 0.30375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7024 5.6080 2.8214 2.4548 1.4689 1.0258 1.0258 1.1330 1.1330 1.0457 1.0457 0.8335 0.8335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78182.21688133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09401503 PAW double counting = 82610.76740674 -82214.23463745 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.85840974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98110369 eV energy without entropy = -846.99269955 energy(sigma->0) = -846.98496898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.6849352E-03 (-0.3191230E-05) number of electron 559.9999809 magnetization augmentation part 41.6807245 magnetization Broyden mixing: rms(total) = 0.14013E-02 rms(broyden)= 0.14010E-02 rms(prec ) = 0.17814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8480 6.7234 3.1468 2.4952 2.4952 0.9762 0.9762 1.1785 1.1785 0.8841 1.0035 1.0035 0.9814 0.9814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78182.87719183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09068518 PAW double counting = 82599.78683992 -82203.25423632 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.19528863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98178862 eV energy without entropy = -846.99338449 energy(sigma->0) = -846.98565391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5661070E-03 (-0.4228990E-05) number of electron 559.9999809 magnetization augmentation part 41.6810458 magnetization Broyden mixing: rms(total) = 0.67183E-03 rms(broyden)= 0.67094E-03 rms(prec ) = 0.84021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8549 7.0829 3.4537 2.6222 2.4867 0.9921 0.9921 1.1856 1.1856 1.0167 1.0167 1.1023 1.1023 0.8647 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78183.61888716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08844393 PAW double counting = 82593.97744197 -82197.44556779 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.45118874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98235473 eV energy without entropy = -846.99395060 energy(sigma->0) = -846.98622002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1148342E-03 (-0.3012762E-05) number of electron 559.9999809 magnetization augmentation part 41.6807827 magnetization Broyden mixing: rms(total) = 0.67632E-03 rms(broyden)= 0.67531E-03 rms(prec ) = 0.75458E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8260 7.3597 3.6394 2.8243 2.4801 1.2204 1.2204 0.9825 0.9825 1.2689 1.0172 1.0172 0.9065 0.9065 0.7822 0.7822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78183.81276454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09093989 PAW double counting = 82595.27118095 -82198.73937055 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.25985837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98246957 eV energy without entropy = -846.99406543 energy(sigma->0) = -846.98633485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3877412E-04 (-0.3537619E-06) number of electron 559.9999809 magnetization augmentation part 41.6809234 magnetization Broyden mixing: rms(total) = 0.58837E-03 rms(broyden)= 0.58833E-03 rms(prec ) = 0.63519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8286 7.3861 3.8245 2.8206 2.4498 1.8196 0.9740 0.9740 1.1811 1.1811 1.0492 1.0492 0.8640 0.8762 0.8762 0.9656 0.9656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78183.87514380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09088078 PAW double counting = 82594.58604795 -82198.05311722 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.19857911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98250834 eV energy without entropy = -846.99410421 energy(sigma->0) = -846.98637363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1905236E-04 (-0.2071324E-06) number of electron 559.9999809 magnetization augmentation part 41.6809598 magnetization Broyden mixing: rms(total) = 0.27618E-03 rms(broyden)= 0.27608E-03 rms(prec ) = 0.31068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 7.7012 4.6440 2.9479 2.4963 2.2825 0.9922 0.9922 1.1455 1.1455 1.0081 1.0081 1.1166 1.0374 1.0374 0.9858 0.8477 0.8477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78183.92138878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09144401 PAW double counting = 82597.07240439 -82200.53895462 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.15343545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98252739 eV energy without entropy = -846.99412326 energy(sigma->0) = -846.98639268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8634590E-05 (-0.1609933E-06) number of electron 559.9999809 magnetization augmentation part 41.6809598 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46270.73863620 -Hartree energ DENC = -78183.98809163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09232730 PAW double counting = 82597.62187879 -82201.08821446 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.08783909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98253603 eV energy without entropy = -846.99413189 energy(sigma->0) = -846.98640132 -------------------------------------------------------------------------------------------------------- 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 -90.3496 2 -90.3215 3 -90.2742 4 -89.9539 5 -90.0895 6 -90.2304 7 -90.4529 8 -90.1950 9 -90.2577 10 -90.2349 11 -89.9265 12 -90.4836 13 -90.2177 14 -90.3872 15 -90.4882 16 -90.3039 17 -91.2496 18 -89.9683 19 -90.4393 20 -90.2021 21 -90.5206 22 -90.2696 23 -90.1878 24 -90.7190 25 -89.9477 26 -90.6313 27 -90.1959 28 -91.2363 29 -90.8244 30 -90.6983 31 -90.5483 32 -75.4380 33 -76.3890 34 -76.1670 35 -76.0382 36 -76.4502 37 -76.1538 38 -76.1565 39 -75.9650 40 -76.0658 41 -76.2864 42 -76.0745 43 -75.7411 44 -76.2247 45 -76.3530 46 -76.2278 47 -76.8105 48 -75.4653 49 -75.9983 50 -76.1153 51 -76.2224 52 -76.4176 53 -76.2047 54 -76.1748 55 -76.2287 56 -76.0536 57 -76.3852 58 -76.0547 59 -76.3844 60 -76.1374 61 -76.0863 62 -76.5534 63 -75.4679 64 -76.5514 65 -76.1491 66 -76.9921 67 -76.5037 68 -76.4649 69 -76.1309 70 -76.6671 71 -76.0767 72 -76.4080 73 -76.0615 74 -76.5874 75 -76.3015 76 -76.8384 77 -76.3160 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.040062 0.111680 0.015733 3.63426 1.19171 7.19257 -0.080202 -0.055489 -0.100474 2.92067 0.84994 14.23883 -0.016698 -0.019407 -0.007102 0.97123 3.85722 3.50329 -0.010956 -0.026911 -0.043549 0.90298 3.70573 10.83359 -0.068722 0.533087 -0.619432 3.41744 3.59745 5.35298 -0.004865 0.013247 -0.098814 3.35598 3.36136 12.55812 -0.041877 -0.001197 0.062838 1.24822 6.13428 8.94548 -0.105649 -0.189156 0.229279 3.69168 6.06675 7.18110 -0.043793 0.004046 0.024244 3.28729 5.74623 14.50314 -0.022305 -0.030392 -0.016901 1.09875 8.71490 3.43082 -0.001643 -0.013057 -0.057989 0.85291 8.51974 10.85694 0.482672 -0.387542 -0.019836 3.49687 8.47842 5.34982 -0.015261 -0.037534 -0.102989 3.37750 8.15024 12.63443 -0.033691 0.019770 0.062968 6.08082 1.67149 9.05690 0.023814 -0.043424 -0.246357 8.46497 0.94761 7.21716 0.067647 -0.032237 -0.138449 7.93315 1.19929 14.45524 -0.008868 0.010550 0.021276 5.80672 3.57953 3.47663 0.042844 -0.014401 -0.031128 5.83939 4.12208 10.79654 -0.236696 0.872172 -0.193207 8.24510 3.37049 5.37307 0.018026 0.064828 -0.102092 8.17265 3.45602 12.55797 -0.023692 -0.012208 -0.007178 6.15272 6.59847 9.01979 -0.057158 -0.092738 0.089932 8.52731 5.87548 7.14392 0.071499 0.016392 0.007274 8.01573 6.37888 15.20532 -0.021849 -0.050008 -0.051706 5.87792 8.45681 3.45466 0.041369 -0.007553 -0.020342 5.74215 8.99612 10.84903 0.386952 -0.657892 0.571781 8.34349 8.26946 5.30158 -0.000223 0.008611 -0.125467 8.20608 8.35876 12.75476 0.013462 -0.083858 0.008916 9.42445 3.77151 15.24761 -0.009435 -0.005361 0.041900 5.27943 2.06830 15.16791 0.018546 0.032684 -0.014628 5.61094 4.95557 16.21451 0.026617 0.074749 -0.039160 0.68906 0.15158 2.41805 -0.010873 -0.018715 0.026404 0.78567 0.28331 10.26951 -0.076932 -0.056823 0.071038 2.92915 2.34931 6.28508 0.006039 0.001164 0.045490 2.90055 1.80734 12.90962 -0.019470 0.032940 0.018311 1.49618 2.62137 2.51760 0.004104 0.040116 0.017390 1.51343 2.69829 9.71899 -0.030279 -0.182123 -0.075119 4.06631 4.77389 6.27283 0.022899 -0.068097 -0.002048 3.49354 4.24655 13.93045 0.081299 -0.092282 -0.015404 4.52441 3.01355 4.30959 0.028737 -0.022677 0.021107 4.36128 3.65678 11.25752 -0.444799 -0.655336 1.121730 2.16173 4.24702 4.55125 -0.035528 0.019768 0.028263 1.92960 3.96923 12.02532 0.026724 0.016665 -0.001044 2.59657 0.68791 8.34404 0.014449 -0.006192 0.000479 1.44329 0.68797 14.90598 0.017945 -0.003226 0.009585 0.12807 1.41329 7.87155 -0.026191 0.021196 -0.002744 8.71963 2.26435 15.44040 0.021365 -0.009325 -0.015167 0.48642 5.07362 2.56712 -0.004856 -0.018816 0.031203 0.68239 5.13945 10.10047 -0.289828 0.161574 -0.473392 2.99592 7.23511 6.28094 -0.012711 0.046712 -0.000622 3.77564 6.71088 13.27084 -0.006436 0.019879 -0.065309 1.60715 7.43449 2.49554 0.002966 0.005286 0.028596 1.39514 7.58721 9.65202 -0.062058 0.129160 -0.051358 4.10124 9.67208 6.28252 0.020926 -0.019519 0.034839 3.64860 9.20176 13.84280 -0.008527 0.025938 0.002413 4.63566 7.89038 4.34491 0.010287 0.003852 0.040127 4.27747 8.48321 11.32740 0.218673 -0.043481 -0.093408 2.26703 9.11407 4.49902 -0.012421 0.025355 0.042099 1.82349 8.34431 12.16506 -0.009489 0.049577 -0.015045 2.69151 5.62938 8.39388 0.067913 0.017766 -0.066165 0.27148 6.26216 7.65740 -0.017265 0.058857 -0.080076 9.02088 5.23522 15.92663 -0.042284 -0.013268 -0.018427 5.42859 9.62889 2.44543 0.011799 -0.013985 0.018929 5.59987 0.78541 10.34024 0.072077 -0.062923 0.263986 7.95691 1.90265 6.00586 -0.025915 0.017882 0.052013 7.65291 1.97584 13.03826 -0.001321 0.007500 0.005015 6.33020 2.31104 2.53359 -0.014577 0.026012 0.014345 6.41125 3.16724 9.60722 0.083523 -0.051166 0.211661 8.55761 4.33848 6.64003 -0.013895 -0.087080 -0.025667 9.01505 4.18230 13.72197 0.031099 0.010464 -0.017677 9.49345 3.21236 4.35201 0.045418 -0.033595 0.011487 9.21417 3.18482 11.40914 1.094023 -0.323272 -1.749354 6.97112 3.95283 4.55476 -0.038459 0.012484 0.023189 6.87582 4.25132 12.05079 -0.010666 -0.003653 -0.014914 7.38561 0.95345 8.42688 -0.096052 0.027002 0.094791 6.50372 0.93931 15.23225 0.003126 -0.011831 -0.049680 4.94423 1.81539 7.91366 0.083654 0.016412 0.101706 3.81361 1.45608 15.48639 -0.023103 0.009965 -0.039497 5.39188 4.76836 2.47371 -0.006322 -0.005810 -0.001442 5.71996 5.64559 10.25988 -0.203091 0.059097 -0.332522 8.04192 6.78240 5.88734 -0.034317 0.038201 0.011450 8.24769 7.01447 13.69734 0.024295 0.022856 -0.012416 6.37031 7.17392 2.51569 0.011823 0.021439 0.020089 6.31022 8.09821 9.62411 -0.009523 0.137787 -0.029562 8.65981 9.20799 6.59356 0.011999 -0.016245 0.033244 8.64604 9.55050 13.90776 0.017318 0.019815 -0.021244 9.59077 8.13619 4.28109 0.057532 -0.027455 0.028575 9.11864 8.07752 11.38299 -0.611922 0.566722 1.494336 7.07350 8.86620 4.48648 -0.048087 0.039517 0.008619 6.75202 8.83282 12.16355 0.020290 0.009532 0.020773 7.55532 6.06459 8.42570 -0.029641 -0.005081 0.007628 6.61085 5.55566 15.06998 0.000647 -0.000812 -0.068046 5.06044 6.64361 7.82687 0.016651 0.024614 -0.033899 4.18773 5.70914 15.89586 0.110785 -0.006934 0.060705 5.55300 3.32393 16.14676 0.065209 0.006385 -0.063922 5.24335 2.53599 13.58181 -0.022421 -0.074096 -0.000504 8.05606 7.54332 16.35477 -0.045908 -0.055032 -0.014350 1.20506 3.55711 15.75149 0.023726 -0.008019 0.004328 1.81202 6.32418 14.87508 -0.055818 -0.024370 -0.002342 6.17078 5.29593 17.72228 0.029016 0.039259 -0.125383 3.89156 6.37105 18.63526 -0.119603 0.165735 0.588818 0.99677 1.09538 2.51430 0.003719 -0.015074 -0.015169 1.93781 2.90544 1.70088 0.007875 -0.015190 -0.008159 0.92650 5.96792 2.56807 0.010627 0.010909 -0.013572 2.03831 7.68318 1.66149 0.000830 -0.017009 0.000443 5.76374 0.82128 2.53251 0.003488 -0.014514 -0.029559 6.70644 2.57656 1.67841 0.000038 -0.011617 0.000148 5.76637 5.69054 2.53888 0.013503 0.017675 -0.013379 6.75992 7.42664 1.66255 0.003898 -0.020209 0.001864 5.99982 2.18450 13.06032 -0.001165 -0.000740 -0.056872 0.75477 0.12517 14.49810 0.029731 0.005415 -0.001255 7.49956 8.33517 16.27413 -0.016752 -0.044896 -0.049446 1.46397 2.61500 15.80558 0.039136 -0.030660 0.010935 1.32546 5.93966 15.62535 0.055751 0.011180 0.107200 7.13896 5.28696 17.81839 0.002384 0.065322 0.064250 4.82263 6.10917 18.77580 -0.152611 0.026242 0.091261 3.84637 6.40807 17.66772 -0.268129 0.098468 -0.225041 ----------------------------------------------------------------------------------- total drift: 0.035512 0.069279 0.021120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9825360265 eV energy without entropy= -846.9941318921 energy(sigma->0) = -846.98640132 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.985 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.970 0.494 2.088 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 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 0.943 0.467 2.030 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.442 1.947 29 0.625 0.960 0.476 2.061 30 0.629 0.979 0.495 2.102 31 0.625 0.971 0.490 2.086 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 4.227 35 1.237 2.977 0.006 4.219 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 1.235 3.003 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 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 1.235 2.988 0.006 4.228 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 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 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 2.993 0.007 4.242 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 2.997 0.007 4.245 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 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 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 2.977 0.005 4.211 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.982 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.237 2.974 0.006 4.217 95 1.234 2.993 0.005 4.232 96 1.244 2.985 0.010 4.239 97 1.243 2.957 0.010 4.210 98 1.245 2.960 0.011 4.216 99 1.242 2.965 0.010 4.217 100 1.241 2.964 0.010 4.216 101 1.249 2.943 0.016 4.208 102 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 0.153 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.155 0.006 0.000 0.161 117 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 108.14 239.35 16.13 363.62 total amount of memory used by VASP MPI-rank0 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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): 1060.803 User time (sec): 872.851 System time (sec): 187.952 Elapsed time (sec): 1061.819 Maximum memory used (kb): 945220. Average memory used (kb): N/A Minor page faults: 311711 Major page faults: 0 Voluntary context switches: 23507