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 04:35:05 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- 57 1.62 55 1.62 51 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 0.857 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 1.62 78 1.62 96 1.65 76 1.67 31 0.577 0.510 0.691- 92 1.63 95 1.64 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 0.297 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 0.688 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 0.431 0.587 0.678- 31 1.64 10 1.66 95 0.571 0.342 0.689- 30 1.62 31 1.64 96 0.537 0.258 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 0.648 0.635- 114 0.97 10 1.63 100 0.634 0.547 0.755- 115 0.97 31 1.64 101 0.396 0.651 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 0.139 0.610 0.668- 99 0.97 115 0.733 0.545 0.760- 100 0.97 116 0.494 0.630 0.802- 101 0.98 117 0.390 0.659 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 0.299320430 0.087373140 0.607640400 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344272710 0.344803050 0.536069080 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337598340 0.589370710 0.618851130 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346118790 0.836742590 0.539282830 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814055370 0.123201750 0.617065800 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838757520 0.354900590 0.536034110 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.822833180 0.653836100 0.648616630 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842248040 0.857478450 0.544395680 0.967482440 0.386986440 0.650894500 0.541823910 0.212469860 0.647203170 0.576762210 0.509515160 0.691435310 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.296555880 0.185692130 0.550939180 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359161200 0.435183920 0.594712770 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198193350 0.407703890 0.513277790 0.266469850 0.070596270 0.356161400 0.147970440 0.070357380 0.636287460 0.013143400 0.145037230 0.335993460 0.895021290 0.232330880 0.659130420 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.386652080 0.688448950 0.566019080 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374061440 0.944402530 0.590888980 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186809210 0.856782610 0.519292080 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925214560 0.536862220 0.679921060 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785260230 0.203335490 0.556693310 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.925906600 0.429340470 0.585636560 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705559070 0.436299160 0.514346500 0.757940430 0.097847130 0.359697430 0.667162020 0.096332450 0.649963780 0.507396410 0.186302410 0.337791170 0.390959830 0.150410650 0.660742260 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.847293530 0.719916810 0.584556330 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887606540 0.980361550 0.593535160 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.693013000 0.906440540 0.519246490 0.775356140 0.622372230 0.359647080 0.678905100 0.569545230 0.642086590 0.519321740 0.681792840 0.334086530 0.430732380 0.586774930 0.678411140 0.571483990 0.341711370 0.688600900 0.537151100 0.258464760 0.579375600 0.825668850 0.772631290 0.697965590 0.124197300 0.364871680 0.672292300 0.185943850 0.648355800 0.635161450 0.633581130 0.547319840 0.755492520 0.396124730 0.651300700 0.797407960 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 0.615286170 0.223977340 0.557061900 0.077320240 0.012711460 0.618784210 0.769621420 0.854548410 0.694273370 0.150910480 0.268181900 0.674669150 0.138941750 0.609747090 0.668165820 0.732745260 0.544966420 0.760342890 0.493764820 0.629924640 0.802286060 0.389936240 0.658826830 0.756309140 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 0.29932043 0.08737314 0.60764040 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34427271 0.34480305 0.53606908 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33759834 0.58937071 0.61885113 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34611879 0.83674259 0.53928283 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81405537 0.12320175 0.61706580 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83875752 0.35490059 0.53603411 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82283318 0.65383610 0.64861663 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84224804 0.85747845 0.54439568 0.96748244 0.38698644 0.65089450 0.54182391 0.21246986 0.64720317 0.57676221 0.50951516 0.69143531 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29655588 0.18569213 0.55093918 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35916120 0.43518392 0.59471277 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19819335 0.40770389 0.51327779 0.26646985 0.07059627 0.35616140 0.14797044 0.07035738 0.63628746 0.01314340 0.14503723 0.33599346 0.89502129 0.23233088 0.65913042 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38665208 0.68844895 0.56601908 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37406144 0.94440253 0.59088898 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18680921 0.85678261 0.51929208 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92521456 0.53686222 0.67992106 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78526023 0.20333549 0.55669331 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92590660 0.42934047 0.58563656 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70555907 0.43629916 0.51434650 0.75794043 0.09784713 0.35969743 0.66716202 0.09633245 0.64996378 0.50739641 0.18630241 0.33779117 0.39095983 0.15041065 0.66074226 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84729353 0.71991681 0.58455633 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88760654 0.98036155 0.59353516 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69301300 0.90644054 0.51924649 0.77535614 0.62237223 0.35964708 0.67890510 0.56954523 0.64208659 0.51932174 0.68179284 0.33408653 0.43073238 0.58677493 0.67841114 0.57148399 0.34171137 0.68860090 0.53715110 0.25846476 0.57937560 0.82566885 0.77263129 0.69796559 0.12419730 0.36487168 0.67229230 0.18594385 0.64835580 0.63516145 0.63358113 0.54731984 0.75549252 0.39612473 0.65130070 0.79740796 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 0.61528617 0.22397734 0.55706190 0.07732024 0.01271146 0.61878421 0.76962142 0.85454841 0.69427337 0.15091048 0.26818190 0.67466915 0.13894175 0.60974709 0.66816582 0.73274526 0.54496642 0.76034289 0.49376482 0.62992464 0.80228606 0.38993624 0.65882683 0.75630914 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.91667405 0.85139184 14.23560485 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35470345 3.35987126 12.55885486 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28966626 5.74301680 14.49824624 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37269225 8.15348755 12.63414557 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93241602 1.20051728 14.45642010 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17312168 3.45826492 12.55803560 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.01794981 6.37118819 15.19558285 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20713442 8.35554441 12.75392778 9.42745849 3.77091971 15.24894806 5.27970556 2.07037431 15.16246876 5.62015554 4.96487876 16.19872518 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.88973539 1.80944354 12.90722681 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49978166 4.24057138 13.93274047 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.93125942 3.97279717 12.02490782 2.59656749 0.68791265 8.34403531 1.44187132 0.68558483 14.90673900 0.12807350 1.41328918 7.87154726 8.72137386 2.26390644 15.44189656 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.76766160 6.70846687 13.26051388 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.64497437 9.20256046 13.84315794 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82032872 8.34876392 12.16580868 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01558674 5.23135727 15.92897302 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65182696 1.98136608 13.04203272 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.02233020 4.18363093 13.72010592 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87519336 4.25143863 12.04994521 7.38561409 0.95345375 8.42687629 6.50104021 0.93869422 15.22714345 4.94423299 1.81539030 7.91366344 3.80963769 1.46564951 15.47965823 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.25629929 7.01509977 13.69479864 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64912216 9.55295666 13.90515180 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75294044 8.83264668 12.16474061 7.55531834 6.06459417 8.42569670 6.61546854 5.54983098 15.04259916 5.06043722 6.64360761 7.82687232 4.19719415 5.71772269 15.89359910 5.56872287 3.32974494 16.13232153 5.23417221 2.51856333 13.57342616 8.04558149 7.52876653 16.35171449 1.21021823 3.55542641 15.75024887 1.81189638 6.31778639 14.88035920 6.17381728 5.33325966 17.69943700 3.85996613 6.34648244 18.68141852 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 5.99554533 2.18250687 13.05066793 0.75343316 0.12386453 14.49667846 7.49943740 8.32699316 16.26521434 1.47052001 2.61325025 15.80593295 1.35389287 5.94157076 15.65357502 7.14010429 5.31032719 17.81306992 4.81140241 6.13818727 18.79570108 3.79966350 6.41981946 17.71856851 -------------------------------------------------------------------------------------------------------- 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) : 0.4236603E+04 (-0.2386772E+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 = 46319.53126112 -Hartree energ DENC = -76422.27228319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16386454 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01840731 eigenvalues EBANDS = -1933.89800435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.60316183 eV energy without entropy = 4236.58475451 energy(sigma->0) = 4236.59702606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668058E+04 (-0.4567597E+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 = 46319.53126112 -Hartree energ DENC = -76422.27228319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16386454 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02571876 eigenvalues EBANDS = -6601.96339337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.45491575 eV energy without entropy = -431.48063451 energy(sigma->0) = -431.46348867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118358E+03 (-0.5096389E+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 = 46319.53126112 -Hartree energ DENC = -76422.27228319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16386454 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01262905 eigenvalues EBANDS = -7113.78609518 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.29070726 eV energy without entropy = -943.30333631 energy(sigma->0) = -943.29491694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1214991E+02 (-0.1210486E+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 = 46319.53126112 -Hartree energ DENC = -76422.27228319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16386454 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01250159 eigenvalues EBANDS = -7125.93588209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.44062163 eV energy without entropy = -955.45312323 energy(sigma->0) = -955.44478883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3991598E+00 (-0.3986480E+00) number of electron 559.9999696 magnetization augmentation part 51.8840721 magnetization Broyden mixing: rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01 rms(prec ) = 0.84373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -76422.27228319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16386454 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01246916 eigenvalues EBANDS = -7126.33500946 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.83978143 eV energy without entropy = -955.85225059 energy(sigma->0) = -955.84393781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079856E+03 (-0.4702501E+02) number of electron 559.9999740 magnetization augmentation part 42.2485181 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 = 46319.53126112 -Hartree energ DENC = -77724.92537991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.07879837 PAW double counting = 45926.48943181 -45529.85456146 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5775.90250989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.85419316 eV energy without entropy = -847.86578898 energy(sigma->0) = -847.85805843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4660285E+00 (-0.1443216E+01) number of electron 559.9999742 magnetization augmentation part 41.5676051 magnetization Broyden mixing: rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01 rms(prec ) = 0.14893E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -77932.36094858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26102189 PAW double counting = 65625.64958720 -65228.69465882 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5579.50319429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.38816464 eV energy without entropy = -847.39976049 energy(sigma->0) = -847.39202992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3352033E+00 (-0.9650348E-01) number of electron 559.9999742 magnetization augmentation part 41.7807986 magnetization Broyden mixing: rms(total) = 0.59296E+00 rms(broyden)= 0.59294E+00 rms(prec ) = 0.61021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 1.0865 1.0865 2.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78028.00829657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.22322830 PAW double counting = 75673.86612095 -75276.97111461 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5487.42292738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05296135 eV energy without entropy = -847.06455721 energy(sigma->0) = -847.05682664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4711784E-01 (-0.4067124E-01) number of electron 559.9999743 magnetization augmentation part 41.7060789 magnetization Broyden mixing: rms(total) = 0.85438E-01 rms(broyden)= 0.85391E-01 rms(prec ) = 0.96007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 2.5214 1.0373 1.0373 1.4009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78150.78533491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12839989 PAW double counting = 83515.12578919 -83118.80447791 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5369.93024775 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00584351 eV energy without entropy = -847.01743937 energy(sigma->0) = -847.00970880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6688170E-02 (-0.7333456E-02) number of electron 559.9999743 magnetization augmentation part 41.6627554 magnetization Broyden mixing: rms(total) = 0.59679E-01 rms(broyden)= 0.59649E-01 rms(prec ) = 0.67818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.5541 1.6540 1.0262 1.0262 0.6480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78173.54361069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68393959 PAW double counting = 83089.84768540 -82693.49057056 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5347.77000340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01253168 eV energy without entropy = -847.02412754 energy(sigma->0) = -847.01639697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3371954E-04 (-0.6748367E-03) number of electron 559.9999743 magnetization augmentation part 41.6764104 magnetization Broyden mixing: rms(total) = 0.34008E-01 rms(broyden)= 0.34005E-01 rms(prec ) = 0.42750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.5034 2.2415 1.0348 1.0348 1.0073 1.0073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78183.84037708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78499895 PAW double counting = 82879.77772991 -82483.34007142 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5337.65487374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01256540 eV energy without entropy = -847.02416126 energy(sigma->0) = -847.01643069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1509139E-02 (-0.6941614E-03) number of electron 559.9999743 magnetization augmentation part 41.6765262 magnetization Broyden mixing: rms(total) = 0.11855E-01 rms(broyden)= 0.11843E-01 rms(prec ) = 0.20883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 2.9441 2.5227 1.1457 1.1457 0.9030 0.9194 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78200.43028078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92746533 PAW double counting = 82556.13895611 -82159.63604226 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5321.27420091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01407454 eV energy without entropy = -847.02567040 energy(sigma->0) = -847.01793983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.3759056E-02 (-0.4505835E-03) number of electron 559.9999743 magnetization augmentation part 41.6817678 magnetization Broyden mixing: rms(total) = 0.13491E-01 rms(broyden)= 0.13485E-01 rms(prec ) = 0.17576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 3.1215 2.5424 1.1326 1.1326 1.1472 1.1472 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78212.77505965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99606999 PAW double counting = 82454.87155678 -82058.31906871 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5309.05135998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01783360 eV energy without entropy = -847.02942946 energy(sigma->0) = -847.02169888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4348080E-02 (-0.2953976E-03) number of electron 559.9999743 magnetization augmentation part 41.6815626 magnetization Broyden mixing: rms(total) = 0.93875E-02 rms(broyden)= 0.93792E-02 rms(prec ) = 0.12200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 3.4476 2.4783 2.0602 1.1280 1.1280 0.9059 1.0394 1.0115 1.0115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78219.95947290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02060732 PAW double counting = 82504.43731071 -82107.88327363 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5301.89738115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02218168 eV energy without entropy = -847.03377754 energy(sigma->0) = -847.02604696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4566189E-02 (-0.1066518E-03) number of electron 559.9999743 magnetization augmentation part 41.6792468 magnetization Broyden mixing: rms(total) = 0.33352E-02 rms(broyden)= 0.33292E-02 rms(prec ) = 0.53855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7033 4.7733 2.7538 2.4948 1.0865 1.0865 1.0733 1.0733 0.9072 0.9072 0.8771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78227.70742110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05460374 PAW double counting = 82593.47073316 -82196.92474643 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5294.17994519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02674786 eV energy without entropy = -847.03834373 energy(sigma->0) = -847.03061315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2490574E-02 (-0.4432333E-04) number of electron 559.9999743 magnetization augmentation part 41.6780515 magnetization Broyden mixing: rms(total) = 0.36555E-02 rms(broyden)= 0.36541E-02 rms(prec ) = 0.43494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 5.3247 2.8291 2.4700 1.0459 1.0459 1.2658 1.0110 1.0110 1.0894 0.8636 0.9478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78232.22173657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06028017 PAW double counting = 82619.14366030 -82222.60198679 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.66948352 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02923844 eV energy without entropy = -847.04083430 energy(sigma->0) = -847.03310373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1115449E-02 (-0.2080353E-04) number of electron 559.9999743 magnetization augmentation part 41.6780805 magnetization Broyden mixing: rms(total) = 0.25234E-02 rms(broyden)= 0.25217E-02 rms(prec ) = 0.30014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7068 5.6016 2.8185 2.4541 1.4319 1.0120 1.0120 1.1812 1.1812 1.0489 1.0489 0.8455 0.8455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78233.39423737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05500021 PAW double counting = 82602.47167180 -82205.93078183 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.49203467 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03035389 eV energy without entropy = -847.04194975 energy(sigma->0) = -847.03421917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.7030212E-03 (-0.3091077E-05) number of electron 559.9999743 magnetization augmentation part 41.6783967 magnetization Broyden mixing: rms(total) = 0.13612E-02 rms(broyden)= 0.13609E-02 rms(prec ) = 0.17465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8508 6.7467 3.1656 2.4927 2.4927 0.9746 0.9746 1.1764 1.1764 0.8741 0.9764 0.9764 1.0168 1.0168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78234.07584474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05168435 PAW double counting = 82591.67360065 -82195.13294185 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.80758328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03105691 eV energy without entropy = -847.04265277 energy(sigma->0) = -847.03492220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5630243E-03 (-0.4076512E-05) number of electron 559.9999743 magnetization augmentation part 41.6787284 magnetization Broyden mixing: rms(total) = 0.67813E-03 rms(broyden)= 0.67732E-03 rms(prec ) = 0.84568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8557 7.0581 3.4496 2.6207 2.4864 0.9915 0.9915 1.2026 1.2026 1.0205 1.0205 1.0997 1.0997 0.8681 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78234.81674258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04933221 PAW double counting = 82585.87219465 -82189.33227568 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.06415650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03161993 eV energy without entropy = -847.04321580 energy(sigma->0) = -847.03548522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.1154197E-03 (-0.2967397E-05) number of electron 559.9999743 magnetization augmentation part 41.6784410 magnetization Broyden mixing: rms(total) = 0.65248E-03 rms(broyden)= 0.65145E-03 rms(prec ) = 0.73028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8269 7.3452 3.6241 2.8239 2.4806 1.2326 1.2326 0.9836 0.9836 1.2436 0.9114 0.9114 1.0210 1.0210 0.7945 0.7945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78235.00828171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05207264 PAW double counting = 82587.05116108 -82190.51129658 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.87541876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03173535 eV energy without entropy = -847.04333122 energy(sigma->0) = -847.03560064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3805177E-04 (-0.3658014E-06) number of electron 559.9999743 magnetization augmentation part 41.6785931 magnetization Broyden mixing: rms(total) = 0.58167E-03 rms(broyden)= 0.58163E-03 rms(prec ) = 0.62797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8290 7.3825 3.8149 2.8228 2.4517 1.7896 0.9723 0.9723 1.1908 1.1908 1.0507 1.0507 0.8622 0.8819 0.8819 0.9743 0.9743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78235.06963604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05187793 PAW double counting = 82586.38608023 -82189.84506354 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.81505995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03177340 eV energy without entropy = -847.04336927 energy(sigma->0) = -847.03563869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1855878E-04 (-0.1948389E-06) number of electron 559.9999743 magnetization augmentation part 41.6786325 magnetization Broyden mixing: rms(total) = 0.28067E-03 rms(broyden)= 0.28058E-03 rms(prec ) = 0.31475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9038 7.7549 4.6822 2.9512 2.5004 2.2721 0.9939 0.9939 1.1738 1.1738 1.0068 1.0068 1.0985 1.0288 1.0288 0.9897 0.8542 0.8542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78235.11454513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05242761 PAW double counting = 82588.79542191 -82192.25390029 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.77122404 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03179196 eV energy without entropy = -847.04338783 energy(sigma->0) = -847.03565725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8276584E-05 (-0.1664682E-06) number of electron 559.9999743 magnetization augmentation part 41.6786325 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46319.53126112 -Hartree energ DENC = -78235.18042387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05326427 PAW double counting = 82589.34969673 -82192.80795085 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.70641448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03180024 eV energy without entropy = -847.04339610 energy(sigma->0) = -847.03566553 -------------------------------------------------------------------------------------------------------- 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 -90.3442 2 -90.3172 3 -90.2717 4 -89.9512 5 -90.0872 6 -90.2269 7 -90.4474 8 -90.1908 9 -90.2532 10 -90.2567 11 -89.9241 12 -90.4787 13 -90.2143 14 -90.3906 15 -90.4827 16 -90.2995 17 -91.2369 18 -89.9658 19 -90.4287 20 -90.1987 21 -90.5146 22 -90.2637 23 -90.1836 24 -90.6979 25 -89.9455 26 -90.6271 27 -90.1926 28 -91.2209 29 -90.8182 30 -90.6944 31 -90.5174 32 -75.4360 33 -76.3811 34 -76.1631 35 -76.0345 36 -76.4479 37 -76.1501 38 -76.1525 39 -75.9887 40 -76.0628 41 -76.2690 42 -76.0714 43 -75.7317 44 -76.2201 45 -76.3420 46 -76.2229 47 -76.7979 48 -75.4630 49 -75.9918 50 -76.1114 51 -76.2283 52 -76.4155 53 -76.2038 54 -76.1710 55 -76.2445 56 -76.0508 57 -76.3738 58 -76.0518 59 -76.4008 60 -76.1323 61 -76.0823 62 -76.5414 63 -75.4663 64 -76.5470 65 -76.1453 66 -76.9789 67 -76.5019 68 -76.4574 69 -76.1270 70 -76.6472 71 -76.0737 72 -76.4012 73 -76.0585 74 -76.5877 75 -76.2964 76 -76.8319 77 -76.3111 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.037781 0.108020 0.018823 3.63426 1.19171 7.19257 -0.079638 -0.055090 -0.098765 2.91667 0.85139 14.23560 -0.005948 0.020809 0.020696 0.97123 3.85722 3.50329 -0.010823 -0.026864 -0.042003 0.90298 3.70573 10.83359 -0.042301 0.546029 -0.588124 3.41744 3.59745 5.35298 -0.004730 0.013399 -0.096936 3.35470 3.35987 12.55885 -0.003378 -0.009176 -0.018506 1.24822 6.13428 8.94548 -0.105175 -0.195832 0.230037 3.69168 6.06675 7.18110 -0.043048 0.003895 0.026743 3.28967 5.74302 14.49825 0.010663 0.046056 0.100056 1.09875 8.71490 3.43082 -0.001480 -0.013269 -0.056192 0.85291 8.51974 10.85694 0.428904 -0.367163 -0.061980 3.49687 8.47842 5.34982 -0.015191 -0.037582 -0.101078 3.37269 8.15349 12.63415 0.056220 -0.026902 -0.000418 6.08082 1.67149 9.05690 0.025014 -0.039618 -0.245359 8.46497 0.94761 7.21716 0.067710 -0.031750 -0.136209 7.93242 1.20052 14.45642 0.044738 -0.014933 -0.022372 5.80672 3.57953 3.47663 0.042712 -0.014172 -0.029209 5.83939 4.12208 10.79654 -0.268280 0.869890 -0.214149 8.24510 3.37049 5.37307 0.018125 0.064592 -0.100244 8.17312 3.45826 12.55804 0.018390 0.013259 0.040507 6.15272 6.59847 9.01979 -0.059575 -0.095989 0.093684 8.52731 5.87548 7.14392 0.070938 0.016371 0.009051 8.01795 6.37119 15.19558 -0.013691 -0.015349 0.001417 5.87792 8.45681 3.45466 0.041308 -0.007616 -0.018028 5.74215 8.99612 10.84903 0.395612 -0.666162 0.601647 8.34349 8.26946 5.30158 -0.000088 0.008478 -0.123528 8.20713 8.35554 12.75393 0.021072 0.066537 0.002591 9.42746 3.77092 15.24895 0.004788 -0.013300 -0.007296 5.27971 2.07037 15.16247 -0.010934 0.008843 0.001377 5.62016 4.96488 16.19873 0.004347 0.010589 -0.034362 0.68906 0.15158 2.41805 -0.010933 -0.018549 0.025826 0.78567 0.28331 10.26951 -0.076702 -0.054821 0.063232 2.92915 2.34931 6.28508 0.006003 0.001475 0.044850 2.88974 1.80944 12.90723 -0.030066 -0.027149 0.022486 1.49618 2.62137 2.51760 0.004151 0.039806 0.017030 1.51343 2.69829 9.71899 -0.029196 -0.179395 -0.069077 4.06631 4.77389 6.27283 0.022825 -0.068552 -0.002855 3.49978 4.24057 13.93274 0.070707 -0.017383 0.006667 4.52441 3.01355 4.30959 0.029271 -0.022692 0.020356 4.36128 3.65678 11.25752 -0.456856 -0.662320 1.138026 2.16173 4.24702 4.55125 -0.035898 0.019801 0.027650 1.93126 3.97280 12.02491 -0.004382 0.027033 -0.019988 2.59657 0.68791 8.34404 0.014939 -0.006018 -0.000168 1.44187 0.68558 14.90674 0.015264 -0.010526 0.009517 0.12807 1.41329 7.87155 -0.026227 0.021754 -0.003709 8.72137 2.26391 15.44190 0.015227 -0.006183 -0.019920 0.48642 5.07362 2.56712 -0.004926 -0.018588 0.030912 0.68239 5.13945 10.10047 -0.293208 0.164971 -0.478644 2.99592 7.23511 6.28094 -0.012837 0.047333 -0.001402 3.76766 6.70847 13.26051 -0.026552 -0.017042 0.002275 1.60715 7.43449 2.49554 0.003022 0.005283 0.028215 1.39514 7.58721 9.65202 -0.057430 0.132534 -0.040478 4.10124 9.67208 6.28252 0.020889 -0.020000 0.034101 3.64497 9.20256 13.84316 0.010850 0.019624 0.008657 4.63566 7.89038 4.34491 0.010897 0.003996 0.039280 4.27747 8.48321 11.32740 0.180848 -0.035488 -0.054645 2.26703 9.11407 4.49902 -0.012811 0.025440 0.041373 1.82033 8.34876 12.16581 -0.006205 0.048383 0.000636 2.69151 5.62938 8.39388 0.067411 0.018621 -0.067017 0.27148 6.26216 7.65740 -0.016821 0.059937 -0.079966 9.01559 5.23136 15.92897 -0.001918 -0.076369 -0.016464 5.42859 9.62889 2.44543 0.011876 -0.013788 0.018161 5.59987 0.78541 10.34024 0.074668 -0.062914 0.266216 7.95691 1.90265 6.00586 -0.025914 0.018289 0.051270 7.65183 1.98137 13.04203 -0.007899 -0.012826 0.003138 6.33020 2.31104 2.53359 -0.014393 0.025597 0.013772 6.41125 3.16724 9.60722 0.085380 -0.053721 0.208872 8.55761 4.33848 6.64003 -0.013746 -0.087249 -0.026295 9.02233 4.18363 13.72011 0.010721 -0.015383 0.010648 9.49345 3.21236 4.35201 0.045820 -0.033499 0.010856 9.21417 3.18482 11.40914 1.095361 -0.324992 -1.758261 6.97112 3.95283 4.55476 -0.038832 0.012525 0.022389 6.87519 4.25144 12.04995 0.016558 0.001383 0.018532 7.38561 0.95345 8.42688 -0.095673 0.026469 0.093920 6.50104 0.93869 15.22714 0.011940 -0.026140 -0.006241 4.94423 1.81539 7.91366 0.083033 0.015734 0.100999 3.80964 1.46565 15.47966 0.000219 0.002776 0.007189 5.39188 4.76836 2.47371 -0.006087 -0.005554 -0.001828 5.71996 5.64559 10.25988 -0.201209 0.063337 -0.337547 8.04192 6.78240 5.88734 -0.034230 0.038636 0.010686 8.25630 7.01510 13.69480 0.037953 -0.016419 -0.022341 6.37031 7.17392 2.51569 0.012024 0.021303 0.019415 6.31022 8.09821 9.62411 -0.008490 0.139761 -0.027648 8.65981 9.20799 6.59356 0.012058 -0.016794 0.032394 8.64912 9.55296 13.90515 -0.025657 0.011557 -0.018691 9.59077 8.13619 4.28109 0.057969 -0.027311 0.027883 9.11864 8.07752 11.38299 -0.589327 0.554239 1.448388 7.07350 8.86620 4.48648 -0.048556 0.039582 0.007774 6.75294 8.83265 12.16474 -0.001088 -0.000767 -0.002963 7.55532 6.06459 8.42570 -0.028395 -0.004861 0.006505 6.61547 5.54983 15.04260 -0.042834 -0.014542 -0.065095 5.06044 6.64361 7.82687 0.016275 0.025045 -0.035185 4.19719 5.71772 15.89360 -0.060945 0.019531 -0.093222 5.56872 3.32974 16.13232 0.042383 0.059671 -0.020024 5.23417 2.51856 13.57343 -0.031119 -0.014792 -0.075233 8.04558 7.52877 16.35171 -0.034883 -0.008153 -0.008665 1.21022 3.55543 15.75025 -0.015649 -0.008708 0.004992 1.81190 6.31779 14.88036 0.008327 -0.076591 0.022131 6.17382 5.33326 17.69944 0.034315 0.012519 -0.054046 3.85997 6.34648 18.68142 0.088128 0.113795 0.610364 0.99677 1.09538 2.51430 0.003822 -0.014921 -0.014824 1.93781 2.90544 1.70088 0.007984 -0.015028 -0.007904 0.92650 5.96792 2.56807 0.010701 0.010764 -0.013314 2.03831 7.68318 1.66149 0.000930 -0.017150 0.000749 5.76374 0.82128 2.53251 0.003544 -0.014409 -0.029156 6.70644 2.57656 1.67841 0.000060 -0.011482 0.000642 5.76637 5.69054 2.53888 0.013441 0.017409 -0.013039 6.75992 7.42664 1.66255 0.003957 -0.020233 0.002525 5.99555 2.18251 13.05067 0.029620 -0.016347 -0.054292 0.75343 0.12386 14.49668 0.021273 0.011935 0.001720 7.49944 8.32699 16.26521 -0.017941 -0.043133 -0.052071 1.47052 2.61325 15.80593 0.020847 -0.004427 0.009904 1.35389 5.94157 15.65358 0.052534 0.023872 0.058431 7.14010 5.31033 17.81307 -0.021181 0.060604 0.047699 4.81140 6.13819 18.79570 -0.284456 0.012459 0.076593 3.79966 6.41982 17.71857 -0.258599 0.082430 -0.335503 ----------------------------------------------------------------------------------- total drift: 0.029190 0.067793 0.003701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0318002391 eV energy without entropy= -847.0433961036 energy(sigma->0) = -847.03566553 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.966 0.489 2.078 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.113 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 0.476 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 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.470 2.036 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.518 2.116 28 0.602 0.904 0.443 1.950 29 0.624 0.958 0.475 2.057 30 0.628 0.979 0.496 2.103 31 0.626 0.972 0.492 2.090 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 2.978 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 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.972 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 2.987 0.006 4.227 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 2.991 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 2.969 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 2.979 0.005 4.214 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 2.963 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 4.231 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 2.988 0.010 4.242 97 1.243 2.957 0.010 4.210 98 1.245 2.959 0.011 4.215 99 1.243 2.962 0.010 4.215 100 1.241 2.965 0.010 4.217 101 1.250 2.940 0.016 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 0.157 115 0.151 0.006 0.000 0.157 116 0.154 0.006 0.000 0.160 117 0.159 0.006 0.000 0.165 -------------------------------------------------- tot 108.14 239.35 16.13 363.61 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): 1076.223 User time (sec): 890.954 System time (sec): 185.268 Elapsed time (sec): 1077.121 Maximum memory used (kb): 940184. Average memory used (kb): N/A Minor page faults: 310192 Major page faults: 0 Voluntary context switches: 23883