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 04:14:43 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 0.299 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 1.60 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 0.344 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 0.338 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.837 0.539- 51 1.62 57 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 0.654 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- 82 1.64 90 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 1.68 30 0.542 0.212 0.647- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.577 0.509 0.692- 92 1.63 95 1.64 100 1.64 94 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 0.297 0.186 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 0.435 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.408 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.070 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 1.68 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.387 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 0.857 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 0.925 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- 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 0.926 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 0.150 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 0.847 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 0.888 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 0.679 0.570 0.642- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.587 0.678- 31 1.64 10 1.66 95 0.571 0.341 0.689- 30 1.61 31 1.64 96 0.537 0.259 0.579- 110 0.98 30 1.65 97 0.826 0.773 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 0.547 0.756- 115 0.97 31 1.64 101 0.397 0.652 0.797- 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 0.615 0.224 0.557- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.770 0.855 0.694- 97 0.97 113 0.151 0.268 0.675- 98 0.98 114 0.138 0.610 0.668- 99 0.97 115 0.732 0.545 0.760- 100 0.97 116 0.494 0.629 0.802- 101 0.98 117 0.391 0.658 0.756- 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 0.299374820 0.087308250 0.607656680 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344328120 0.344878520 0.536080080 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337584700 0.589448520 0.618867190 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346220940 0.836583240 0.539297960 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814063970 0.123228880 0.617066250 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838755720 0.354862030 0.536028960 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.822931150 0.653953990 0.648677250 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842238960 0.857548980 0.544402160 0.967446910 0.386983590 0.650888080 0.541861900 0.212362610 0.647219870 0.576676260 0.509297760 0.691561100 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.296748890 0.185646040 0.550922040 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358923630 0.435328880 0.594662710 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198175970 0.407596650 0.513285340 0.266469850 0.070596270 0.356161400 0.147951350 0.070400610 0.636254990 0.013143400 0.145037230 0.335993460 0.894918930 0.232362790 0.659129340 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.386901670 0.688561000 0.566139280 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374103360 0.944367970 0.590871240 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186892810 0.856522970 0.519285830 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925406170 0.536945060 0.679917590 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785314190 0.203263290 0.556663820 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.925788540 0.429336940 0.585643770 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705576900 0.436296090 0.514346640 0.757940430 0.097847130 0.359697430 0.667274700 0.096302390 0.650013750 0.507396410 0.186302410 0.337791170 0.390964120 0.150207950 0.660805070 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.847203960 0.719980790 0.584532710 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887576380 0.980304760 0.593570490 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692972570 0.906426840 0.519221000 0.775356140 0.622372230 0.359647080 0.678907540 0.569529100 0.642250600 0.519321740 0.681792840 0.334086530 0.430433990 0.586601510 0.678415890 0.571215870 0.341422710 0.688693120 0.537274940 0.258809180 0.579415860 0.825896380 0.772947410 0.698019240 0.124113150 0.364936970 0.672284920 0.186137690 0.648589450 0.635175490 0.633241540 0.546923680 0.755621710 0.397130530 0.651500290 0.797116050 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 0.615389300 0.223971560 0.557146240 0.077273920 0.012718330 0.618795540 0.769644150 0.854762850 0.694378040 0.150744510 0.268206340 0.674655350 0.138492230 0.609651200 0.667955260 0.732303210 0.544598080 0.760300290 0.494174750 0.629476950 0.802176610 0.391192410 0.658440480 0.755763840 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 0.29937482 0.08730825 0.60765668 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34432812 0.34487852 0.53608008 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33758470 0.58944852 0.61886719 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34622094 0.83658324 0.53929796 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81406397 0.12322888 0.61706625 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83875572 0.35486203 0.53602896 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82293115 0.65395399 0.64867725 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84223896 0.85754898 0.54440216 0.96744691 0.38698359 0.65088808 0.54186190 0.21236261 0.64721987 0.57667626 0.50929776 0.69156110 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29674889 0.18564604 0.55092204 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35892363 0.43532888 0.59466271 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19817597 0.40759665 0.51328534 0.26646985 0.07059627 0.35616140 0.14795135 0.07040061 0.63625499 0.01314340 0.14503723 0.33599346 0.89491893 0.23236279 0.65912934 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38690167 0.68856100 0.56613928 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37410336 0.94436797 0.59087124 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18689281 0.85652297 0.51928583 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92540617 0.53694506 0.67991759 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78531419 0.20326329 0.55666382 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92578854 0.42933694 0.58564377 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70557690 0.43629609 0.51434664 0.75794043 0.09784713 0.35969743 0.66727470 0.09630239 0.65001375 0.50739641 0.18630241 0.33779117 0.39096412 0.15020795 0.66080507 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84720396 0.71998079 0.58453271 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88757638 0.98030476 0.59357049 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69297257 0.90642684 0.51922100 0.77535614 0.62237223 0.35964708 0.67890754 0.56952910 0.64225060 0.51932174 0.68179284 0.33408653 0.43043399 0.58660151 0.67841589 0.57121587 0.34142271 0.68869312 0.53727494 0.25880918 0.57941586 0.82589638 0.77294741 0.69801924 0.12411315 0.36493697 0.67228492 0.18613769 0.64858945 0.63517549 0.63324154 0.54692368 0.75562171 0.39713053 0.65150029 0.79711605 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 0.61538930 0.22397156 0.55714624 0.07727392 0.01271833 0.61879554 0.76964415 0.85476285 0.69437804 0.15074451 0.26820634 0.67465535 0.13849223 0.60965120 0.66795526 0.73230321 0.54459808 0.76030029 0.49417475 0.62947695 0.80217661 0.39119241 0.65844048 0.75576384 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.91720405 0.85075953 14.23598625 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35524339 3.36060666 12.55911257 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28953334 5.74377500 14.49862249 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37368763 8.15193480 12.63450003 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93249982 1.20078164 14.45643064 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17310414 3.45788918 12.55791495 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.01890446 6.37233694 15.19700304 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20704594 8.35623168 12.75407960 9.42711227 3.77089194 15.24879765 5.28007575 2.06932923 15.16286000 5.61931801 4.96276035 16.20167215 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.89161614 1.80899442 12.90682526 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49746671 4.24198391 13.93156768 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.93109007 3.97175219 12.02508469 2.59656749 0.68791265 8.34403531 1.44168530 0.68600607 14.90597830 0.12807350 1.41328918 7.87154726 8.72037643 2.26421738 15.44187126 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77009368 6.70955872 13.26332989 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.64538285 9.20222370 13.84274233 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82114335 8.34623391 12.16566225 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01745385 5.23216449 15.92889172 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65235277 1.98066254 13.04134184 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.02117979 4.18359653 13.72027484 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87536710 4.25140872 12.04994849 7.38561409 0.95345375 8.42687629 6.50213820 0.93840130 15.22831413 4.94423299 1.81539030 7.91366344 3.80967949 1.46367433 15.48112972 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.25542649 7.01572321 13.69424528 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64882827 9.55240328 13.90597950 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75254647 8.83251319 12.16414344 7.55531834 6.06459417 8.42569670 6.61549232 5.54967380 15.04644154 5.06043722 6.64360761 7.82687232 4.19428654 5.71603283 15.89371038 5.56611023 3.32693214 16.13448203 5.23537894 2.52191947 13.57436936 8.04779861 7.53184691 16.35297139 1.20939825 3.55606262 15.75007597 1.81378522 6.32006315 14.88068812 6.17050820 5.32939935 17.70246362 3.86976697 6.34842731 18.67457974 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 5.99655026 2.18245055 13.05264382 0.75298180 0.12393148 14.49694390 7.49965888 8.32908273 16.26766652 1.46890274 2.61348840 15.80560965 1.34951261 5.94063638 15.64864209 7.13579682 5.30673796 17.81207190 4.81539690 6.13382483 18.79313692 3.81190402 6.41605474 17.70579340 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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 1348 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) : 0.4236674E+04 (-0.2386777E+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 = 46312.75634483 -Hartree energ DENC = -76415.52829593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17038814 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01812587 eigenvalues EBANDS = -1933.80204944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.67442987 eV energy without entropy = 4236.65630400 energy(sigma->0) = 4236.66838791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668097E+04 (-0.4567711E+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 = 46312.75634483 -Hartree energ DENC = -76415.52829593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17038814 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02511597 eigenvalues EBANDS = -6601.90653657 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.42306716 eV energy without entropy = -431.44818312 energy(sigma->0) = -431.43143915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118557E+03 (-0.5096599E+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 = 46312.75634483 -Hartree energ DENC = -76415.52829593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17038814 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01252507 eigenvalues EBANDS = -7113.74959740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.27871889 eV energy without entropy = -943.29124396 energy(sigma->0) = -943.28289391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215107E+02 (-0.1210599E+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 = 46312.75634483 -Hartree energ DENC = -76415.52829593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17038814 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01240743 eigenvalues EBANDS = -7125.90054808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42978721 eV energy without entropy = -955.44219464 energy(sigma->0) = -955.43392302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3992219E+00 (-0.3987091E+00) number of electron 559.9999696 magnetization augmentation part 51.8836623 magnetization Broyden mixing: rms(total) = 0.81259E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -76415.52829593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17038814 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01237805 eigenvalues EBANDS = -7126.29974055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.82900906 eV energy without entropy = -955.84138711 energy(sigma->0) = -955.83313508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079831E+03 (-0.4702228E+02) number of electron 559.9999741 magnetization augmentation part 42.2480316 magnetization Broyden mixing: rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01 rms(prec ) = 0.37975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 1.1354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -77718.04339965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.08319693 PAW double counting = 45926.02282747 -45529.38719924 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5776.00642146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.84588432 eV energy without entropy = -847.85748013 energy(sigma->0) = -847.84974959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4658173E+00 (-0.1443897E+01) number of electron 559.9999744 magnetization augmentation part 41.5672554 magnetization Broyden mixing: rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.2790 1.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -77925.43505389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26435522 PAW double counting = 65625.02850564 -65228.07215188 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5579.65083375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.38006698 eV energy without entropy = -847.39166283 energy(sigma->0) = -847.38393226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3354261E+00 (-0.9662915E-01) number of electron 559.9999743 magnetization augmentation part 41.7804363 magnetization Broyden mixing: rms(total) = 0.59295E+00 rms(broyden)= 0.59293E+00 rms(prec ) = 0.61021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 1.0865 1.0865 2.4986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78021.03092712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.22508671 PAW double counting = 75672.57047178 -75275.67421175 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5487.62017214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04464083 eV energy without entropy = -847.05623669 energy(sigma->0) = -847.04850612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4744672E-01 (-0.4066583E-01) number of electron 559.9999744 magnetization augmentation part 41.7056262 magnetization Broyden mixing: rms(total) = 0.85399E-01 rms(broyden)= 0.85352E-01 rms(prec ) = 0.95996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 2.5216 1.0372 1.0372 1.3998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78143.74595285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12899199 PAW double counting = 83510.51285107 -83114.18990771 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5370.18828829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99719411 eV energy without entropy = -847.00878997 energy(sigma->0) = -847.00105940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6683615E-02 (-0.7366028E-02) number of electron 559.9999744 magnetization augmentation part 41.6623250 magnetization Broyden mixing: rms(total) = 0.59756E-01 rms(broyden)= 0.59726E-01 rms(prec ) = 0.67900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.5542 1.6544 1.0263 1.0263 0.6475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78166.50630250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68570657 PAW double counting = 83089.13418574 -82692.77543111 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5348.02714811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00387773 eV energy without entropy = -847.01547359 energy(sigma->0) = -847.00774301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5083357E-04 (-0.6770859E-03) number of electron 559.9999744 magnetization augmentation part 41.6759674 magnetization Broyden mixing: rms(total) = 0.34039E-01 rms(broyden)= 0.34036E-01 rms(prec ) = 0.42786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 2.5046 2.2386 1.0351 1.0351 1.0063 1.0063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78176.80595343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78684079 PAW double counting = 82878.30494605 -82481.86558336 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5337.90929030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00392856 eV energy without entropy = -847.01552442 energy(sigma->0) = -847.00779385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1500052E-02 (-0.6912514E-03) number of electron 559.9999744 magnetization augmentation part 41.6760592 magnetization Broyden mixing: rms(total) = 0.11861E-01 rms(broyden)= 0.11849E-01 rms(prec ) = 0.20907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 2.9476 2.5227 1.1462 1.1462 0.9034 0.9194 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78193.34748763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92909305 PAW double counting = 82555.58367449 -82159.07917572 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5321.57664449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00542861 eV energy without entropy = -847.01702448 energy(sigma->0) = -847.00929390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.3791395E-02 (-0.4539232E-03) number of electron 559.9999744 magnetization augmentation part 41.6813121 magnetization Broyden mixing: rms(total) = 0.13510E-01 rms(broyden)= 0.13504E-01 rms(prec ) = 0.17581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 3.1232 2.5422 1.1335 1.1335 1.1478 1.1478 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78205.74846114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99775960 PAW double counting = 82453.12725472 -82056.57283874 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5309.29804613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00922001 eV energy without entropy = -847.02081587 energy(sigma->0) = -847.01308529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4403273E-02 (-0.2989714E-03) number of electron 559.9999744 magnetization augmentation part 41.6811425 magnetization Broyden mixing: rms(total) = 0.93804E-02 rms(broyden)= 0.93720E-02 rms(prec ) = 0.12181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5795 3.4511 2.4807 2.0476 1.1327 1.1327 0.9034 1.0426 1.0125 1.0125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78212.92313015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02178070 PAW double counting = 82503.64590493 -82107.09011924 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5302.15317120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01362328 eV energy without entropy = -847.02521914 energy(sigma->0) = -847.01748857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.4566581E-02 (-0.1078486E-03) number of electron 559.9999744 magnetization augmentation part 41.6787338 magnetization Broyden mixing: rms(total) = 0.33510E-02 rms(broyden)= 0.33449E-02 rms(prec ) = 0.53923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7039 4.7754 2.7533 2.4937 1.0875 1.0875 1.0728 1.0728 0.9084 0.9084 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78220.62507325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05622266 PAW double counting = 82591.64494305 -82195.09730735 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5294.48208666 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01818986 eV energy without entropy = -847.02978572 energy(sigma->0) = -847.02205515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2497647E-02 (-0.4373774E-04) number of electron 559.9999744 magnetization augmentation part 41.6775928 magnetization Broyden mixing: rms(total) = 0.36564E-02 rms(broyden)= 0.36550E-02 rms(prec ) = 0.43498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7204 5.3278 2.8316 2.4695 1.0506 1.0506 1.2735 1.0113 1.0113 1.0909 0.8629 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78225.11131327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06135373 PAW double counting = 82617.78306749 -82221.23965805 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.99924909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02068751 eV energy without entropy = -847.03228337 energy(sigma->0) = -847.02455280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1115892E-02 (-0.2155839E-04) number of electron 559.9999744 magnetization augmentation part 41.6776440 magnetization Broyden mixing: rms(total) = 0.25640E-02 rms(broyden)= 0.25622E-02 rms(prec ) = 0.30379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7059 5.6047 2.8229 2.4533 1.4515 1.0149 1.0149 1.1638 1.1638 1.0478 1.0478 0.8429 0.8429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78226.28087483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05594635 PAW double counting = 82601.26814043 -82204.72550190 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.82462514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02180340 eV energy without entropy = -847.03339926 energy(sigma->0) = -847.02566869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.6973254E-03 (-0.3111343E-05) number of electron 559.9999744 magnetization augmentation part 41.6779493 magnetization Broyden mixing: rms(total) = 0.13873E-02 rms(broyden)= 0.13871E-02 rms(prec ) = 0.17693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8498 6.7355 3.1628 2.4947 2.4947 0.9741 0.9741 1.1760 1.1760 0.8742 1.0200 1.0200 0.9730 0.9730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78226.95855959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05274462 PAW double counting = 82590.46319304 -82193.92082486 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.14416562 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02250073 eV energy without entropy = -847.03409659 energy(sigma->0) = -847.02636601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.5639270E-03 (-0.4228873E-05) number of electron 559.9999744 magnetization augmentation part 41.6782795 magnetization Broyden mixing: rms(total) = 0.67859E-03 rms(broyden)= 0.67771E-03 rms(prec ) = 0.84572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8552 7.0686 3.4523 2.6202 2.4882 0.9902 0.9902 1.1967 1.1967 1.0186 1.0186 1.0991 1.0991 0.8671 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78227.70005076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05047657 PAW double counting = 82584.60887100 -82188.06722286 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.40025030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02306465 eV energy without entropy = -847.03466052 energy(sigma->0) = -847.02692994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.1149293E-03 (-0.2983685E-05) number of electron 559.9999744 magnetization augmentation part 41.6779891 magnetization Broyden mixing: rms(total) = 0.66588E-03 rms(broyden)= 0.66487E-03 rms(prec ) = 0.74384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8274 7.3552 3.6292 2.8268 2.4809 1.2285 1.2285 0.9816 0.9816 1.2521 1.0214 1.0214 0.9104 0.9104 0.7918 0.7918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78227.89243933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05316168 PAW double counting = 82585.84696711 -82189.30536513 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.21061560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02317958 eV energy without entropy = -847.03477545 energy(sigma->0) = -847.02704487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3843618E-04 (-0.3739523E-06) number of electron 559.9999744 magnetization augmentation part 41.6781432 magnetization Broyden mixing: rms(total) = 0.58785E-03 rms(broyden)= 0.58781E-03 rms(prec ) = 0.63434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8282 7.3891 3.8170 2.8229 2.4508 1.7951 0.9703 0.9703 1.1845 1.1845 1.0497 1.0497 0.8808 0.8808 0.8622 0.9718 0.9718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78227.95344685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05297008 PAW double counting = 82585.17843361 -82188.63566491 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.15062164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02321802 eV energy without entropy = -847.03481388 energy(sigma->0) = -847.02708331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1847115E-04 (-0.1989866E-06) number of electron 559.9999744 magnetization augmentation part 41.6781858 magnetization Broyden mixing: rms(total) = 0.28609E-03 rms(broyden)= 0.28600E-03 rms(prec ) = 0.32031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9007 7.7245 4.6675 2.9504 2.5006 2.2729 0.9923 0.9923 1.0132 1.0132 1.1646 1.1646 1.0989 1.0325 1.0325 0.9892 0.8512 0.8512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78227.99731485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05350118 PAW double counting = 82587.61966650 -82191.07639557 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.10780544 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02323649 eV energy without entropy = -847.03483235 energy(sigma->0) = -847.02710178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8599593E-05 (-0.1691730E-06) number of electron 559.9999744 magnetization augmentation part 41.6781858 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46312.75634483 -Hartree energ DENC = -78228.06394431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05438420 PAW double counting = 82588.17691761 -82191.63343163 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.04228265 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02324509 eV energy without entropy = -847.03484095 energy(sigma->0) = -847.02711038 -------------------------------------------------------------------------------------------------------- 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 -90.3439 2 -90.3165 3 -90.2708 4 -89.9507 5 -90.0862 6 -90.2263 7 -90.4446 8 -90.1900 9 -90.2526 10 -90.2496 11 -89.9235 12 -90.4789 13 -90.2137 14 -90.3879 15 -90.4820 16 -90.2989 17 -91.2421 18 -89.9653 19 -90.4292 20 -90.1982 21 -90.5166 22 -90.2630 23 -90.1830 24 -90.7135 25 -89.9449 26 -90.6241 27 -90.1920 28 -91.2217 29 -90.8248 30 -90.6983 31 -90.5327 32 -75.4355 33 -76.3822 34 -76.1625 35 -76.0283 36 -76.4475 37 -76.1487 38 -76.1519 39 -75.9895 40 -76.0622 41 -76.2699 42 -76.0709 43 -75.7295 44 -76.2193 45 -76.3435 46 -76.2225 47 -76.8068 48 -75.4626 49 -75.9919 50 -76.1108 51 -76.2332 52 -76.4150 53 -76.2017 54 -76.1703 55 -76.2404 56 -76.0502 57 -76.3712 58 -76.0512 59 -76.3954 60 -76.1317 61 -76.0815 62 -76.5515 63 -75.4657 64 -76.5454 65 -76.1447 66 -76.9859 67 -76.5014 68 -76.4573 69 -76.1264 70 -76.6533 71 -76.0732 72 -76.4026 73 -76.0580 74 -76.5880 75 -76.2958 76 -76.8392 77 -76.3104 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.039600 0.110226 0.017923 3.63426 1.19171 7.19257 -0.079637 -0.055139 -0.098536 2.91720 0.85076 14.23599 -0.010048 0.027723 0.004988 0.97123 3.85722 3.50329 -0.010808 -0.026829 -0.041901 0.90298 3.70573 10.83359 -0.039762 0.543090 -0.590311 3.41744 3.59745 5.35298 -0.004728 0.013382 -0.096849 3.35524 3.36061 12.55911 -0.021970 -0.041883 -0.033821 1.24822 6.13428 8.94548 -0.104950 -0.193260 0.229945 3.69168 6.06675 7.18110 -0.043034 0.004075 0.026669 3.28953 5.74378 14.49862 0.008043 0.025353 0.091562 1.09875 8.71490 3.43082 -0.001473 -0.013217 -0.056115 0.85291 8.51974 10.85694 0.443760 -0.376308 -0.049380 3.49687 8.47842 5.34982 -0.015165 -0.037531 -0.100961 3.37369 8.15193 12.63450 0.040604 0.015075 -0.014537 6.08082 1.67149 9.05690 0.024055 -0.041003 -0.244877 8.46497 0.94761 7.21716 0.067480 -0.031891 -0.136378 7.93250 1.20078 14.45643 0.049188 -0.033934 -0.030882 5.80672 3.57953 3.47663 0.042692 -0.014154 -0.029158 5.83939 4.12208 10.79654 -0.265287 0.869710 -0.214051 8.24510 3.37049 5.37307 0.018108 0.064654 -0.100238 8.17310 3.45789 12.55791 0.011505 0.019754 0.030204 6.15272 6.59847 9.01979 -0.059117 -0.093642 0.093322 8.52731 5.87548 7.14392 0.071042 0.016520 0.009071 8.01890 6.37234 15.19700 -0.038830 0.004541 -0.002813 5.87792 8.45681 3.45466 0.041292 -0.007579 -0.018035 5.74215 8.99612 10.84903 0.386957 -0.665223 0.590850 8.34349 8.26946 5.30158 -0.000120 0.008491 -0.123496 8.20705 8.35623 12.75408 0.014053 0.062898 -0.014890 9.42711 3.77089 15.24880 -0.006342 -0.006675 -0.011827 5.28008 2.06933 15.16286 -0.045071 -0.009194 -0.004496 5.61932 4.96276 16.20167 -0.059534 0.013637 -0.104486 0.68906 0.15158 2.41805 -0.010935 -0.018487 0.025755 0.78567 0.28331 10.26951 -0.075921 -0.057019 0.067796 2.92915 2.34931 6.28508 0.005985 0.001575 0.044719 2.89162 1.80899 12.90683 -0.023699 -0.021935 0.040534 1.49618 2.62137 2.51760 0.004154 0.039851 0.016933 1.51343 2.69829 9.71899 -0.030406 -0.180283 -0.071184 4.06631 4.77389 6.27283 0.022820 -0.068557 -0.002932 3.49747 4.24198 13.93157 0.083619 -0.021808 0.025223 4.52441 3.01355 4.30959 0.029295 -0.022649 0.020263 4.36128 3.65678 11.25752 -0.451816 -0.657503 1.135587 2.16173 4.24702 4.55125 -0.035945 0.019842 0.027533 1.93109 3.97175 12.02508 -0.009298 0.030625 -0.025189 2.59657 0.68791 8.34404 0.014617 -0.006068 -0.000190 1.44169 0.68601 14.90598 0.015368 -0.007756 0.011543 0.12807 1.41329 7.87155 -0.026293 0.021463 -0.003410 8.72038 2.26422 15.44187 0.026832 0.005850 -0.012477 0.48642 5.07362 2.56712 -0.004926 -0.018549 0.030806 0.68239 5.13945 10.10047 -0.292641 0.163791 -0.476623 2.99592 7.23511 6.28094 -0.012830 0.047333 -0.001486 3.77009 6.70956 13.26333 -0.014036 -0.031581 -0.015603 1.60715 7.43449 2.49554 0.003021 0.005285 0.028134 1.39514 7.58721 9.65202 -0.058926 0.131724 -0.044642 4.10124 9.67208 6.28252 0.020879 -0.019981 0.033980 3.64538 9.20222 13.84274 0.008671 0.021914 0.011979 4.63566 7.89038 4.34491 0.010903 0.004007 0.039195 4.27747 8.48321 11.32740 0.182406 -0.041001 -0.054550 2.26703 9.11407 4.49902 -0.012860 0.025473 0.041262 1.82114 8.34623 12.16566 -0.014969 0.051788 -0.007941 2.69151 5.62938 8.39388 0.067487 0.018384 -0.066925 0.27148 6.26216 7.65740 -0.017057 0.059572 -0.080168 9.01745 5.23216 15.92889 -0.011484 -0.063985 -0.020077 5.42859 9.62889 2.44543 0.011874 -0.013726 0.018124 5.59987 0.78541 10.34024 0.074636 -0.061670 0.264917 7.95691 1.90265 6.00586 -0.025880 0.018339 0.051232 7.65235 1.98066 13.04134 -0.013346 -0.019549 0.010992 6.33020 2.31104 2.53359 -0.014386 0.025657 0.013703 6.41125 3.16724 9.60722 0.085277 -0.053038 0.209422 8.55761 4.33848 6.64003 -0.013780 -0.087312 -0.026367 9.02118 4.18360 13.72027 0.015794 -0.012212 0.017995 9.49345 3.21236 4.35201 0.045839 -0.033463 0.010774 9.21417 3.18482 11.40914 1.096607 -0.325129 -1.758667 6.97112 3.95283 4.55476 -0.038837 0.012556 0.022323 6.87537 4.25141 12.04995 0.013912 0.000507 0.016180 7.38561 0.95345 8.42688 -0.095395 0.026680 0.093820 6.50214 0.93840 15.22831 -0.005390 -0.022796 -0.017559 4.94423 1.81539 7.91366 0.083098 0.015965 0.100808 3.80968 1.46367 15.48113 0.023274 0.011121 -0.014029 5.39188 4.76836 2.47371 -0.006106 -0.005523 -0.001920 5.71996 5.64559 10.25988 -0.201510 0.062481 -0.336284 8.04192 6.78240 5.88734 -0.034236 0.038673 0.010619 8.25543 7.01572 13.69425 0.031354 -0.047031 0.024062 6.37031 7.17392 2.51569 0.012024 0.021320 0.019374 6.31022 8.09821 9.62411 -0.008390 0.138327 -0.029958 8.65981 9.20799 6.59356 0.012073 -0.016701 0.032365 8.64883 9.55240 13.90598 -0.025679 0.027096 -0.018582 9.59077 8.13619 4.28109 0.057990 -0.027276 0.027800 9.11864 8.07752 11.38299 -0.591565 0.559915 1.453839 7.07350 8.86620 4.48648 -0.048546 0.039619 0.007712 6.75255 8.83251 12.16414 0.018085 0.000503 0.015032 7.55532 6.06459 8.42570 -0.028424 -0.005140 0.006522 6.61549 5.54967 15.04644 -0.026744 -0.006520 -0.046893 5.06044 6.64361 7.82687 0.016138 0.024728 -0.035243 4.19429 5.71603 15.89371 0.036247 -0.011518 -0.046788 5.56611 3.32693 16.13448 0.059447 0.117681 -0.004071 5.23538 2.52192 13.57437 -0.013409 -0.035799 -0.055115 8.04780 7.53185 16.35297 -0.040281 -0.039272 -0.035420 1.20940 3.55606 15.75008 -0.001502 -0.026038 0.008051 1.81379 6.32006 14.88069 -0.035173 -0.065821 0.023219 6.17051 5.32940 17.70246 0.004928 0.009658 -0.057322 3.86977 6.34843 18.67458 -0.119386 0.175520 0.350387 0.99677 1.09538 2.51430 0.003816 -0.014921 -0.014850 1.93781 2.90544 1.70088 0.007985 -0.015009 -0.007899 0.92650 5.96792 2.56807 0.010699 0.010817 -0.013329 2.03831 7.68318 1.66149 0.000935 -0.017090 0.000738 5.76374 0.82128 2.53251 0.003532 -0.014415 -0.029191 6.70644 2.57656 1.67841 0.000055 -0.011461 0.000628 5.76637 5.69054 2.53888 0.013448 0.017480 -0.013070 6.75992 7.42664 1.66255 0.003943 -0.020186 0.002468 5.99655 2.18245 13.05264 0.014594 -0.007341 -0.055940 0.75298 0.12393 14.49694 0.023384 0.010254 -0.000253 7.49966 8.32908 16.26767 -0.013969 -0.051599 -0.054650 1.46890 2.61349 15.80561 0.025667 0.000473 0.009508 1.34951 5.94064 15.64864 0.060124 0.026610 0.059076 7.13580 5.30674 17.81207 0.057696 0.061932 0.071889 4.81540 6.13382 18.79314 -0.124716 -0.015168 0.094748 3.81190 6.41605 17.70579 -0.242344 0.065827 -0.069262 ----------------------------------------------------------------------------------- total drift: 0.029404 0.063740 0.007940 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0232450884 eV energy without entropy= -847.0348409530 energy(sigma->0) = -847.02711038 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.473 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.968 0.491 2.082 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 0.622 0.983 0.514 2.119 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 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 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 0.945 0.468 2.032 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.904 0.443 1.950 29 0.625 0.958 0.475 2.058 30 0.629 0.979 0.495 2.103 31 0.625 0.971 0.490 2.087 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 4.220 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 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 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 1.235 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 2.991 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 2.991 0.005 4.229 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 4.196 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 2.994 0.007 4.243 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 2.995 0.007 4.243 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 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.968 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 2.979 0.005 4.213 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 2.949 0.005 4.187 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.207 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 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 1.238 2.971 0.006 4.214 95 1.233 2.992 0.005 4.231 96 1.244 2.987 0.010 4.241 97 1.243 2.957 0.010 4.210 98 1.245 2.959 0.011 4.215 99 1.243 2.963 0.010 4.216 100 1.241 2.966 0.011 4.218 101 1.250 2.940 0.015 4.205 102 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 0.156 115 0.151 0.006 0.000 0.158 116 0.155 0.006 0.000 0.161 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.35 16.13 363.61 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1066.948 User time (sec): 883.903 System time (sec): 183.046 Elapsed time (sec): 1067.654 Maximum memory used (kb): 943908. Average memory used (kb): N/A Minor page faults: 302111 Major page faults: 0 Voluntary context switches: 23208