iterations/neb0_image03_iter59_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 15:59:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.64 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.656 0.650- 92 1.63 97 1.64 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 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.575 0.508 0.694- 92 1.63 95 1.63 100 1.65 94 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.300 0.186 0.552- 3 1.64 7 1.65 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.359 0.436 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.637- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 17 1.65 29 1.68 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.388 0.689 0.567- 14 1.62 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.375 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 0.858 0.519- 14 1.64 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.67 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.202 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.924 0.429 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.097 0.650- 17 1.65 30 1.66 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.661- 30 1.62 3 1.64 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.844 0.720 0.585- 28 1.64 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.980 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.68 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.676 0.573 0.646- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.585 0.679- 31 1.65 10 1.67 95 0.567 0.341 0.690- 30 1.61 31 1.63 96 0.540 0.263 0.581- 110 0.98 30 1.65 97 0.828 0.776 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.184 0.649 0.634- 114 0.98 10 1.63 100 0.637 0.533 0.759- 115 0.97 31 1.65 101 0.403 0.660 0.792- 116 0.97 117 0.99 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.079 0.013 0.619- 45 0.98 112 0.769 0.856 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.129 0.610 0.665- 99 0.98 115 0.736 0.537 0.762- 100 0.97 116 0.492 0.621 0.800- 101 0.97 117 0.396 0.660 0.750- 101 0.99 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 0.300720830 0.087012130 0.608149140 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344549210 0.345373540 0.536178970 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336028070 0.589536080 0.619161470 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346775490 0.836634510 0.539468690 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813673980 0.122712030 0.616918730 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838108510 0.353770770 0.535900830 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.821302540 0.655857980 0.649710710 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841594070 0.856833800 0.544558120 0.966307150 0.387301650 0.650895980 0.541697080 0.212637710 0.648038030 0.574867140 0.507646850 0.694077400 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299839990 0.185768000 0.551592640 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359099160 0.435548760 0.594799640 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197881620 0.407068020 0.513426990 0.266469850 0.070596270 0.356161400 0.149061890 0.071101850 0.636556790 0.013143400 0.145037230 0.335993460 0.895333470 0.231905180 0.658846820 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387790690 0.688994520 0.566715540 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375386880 0.944323840 0.591029720 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187483210 0.857912090 0.519214400 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925174770 0.538290730 0.679507740 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785316600 0.201693490 0.556224890 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.923671820 0.428897100 0.585738230 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705399160 0.436129440 0.514350860 0.757940430 0.097847130 0.359697430 0.667364280 0.097336640 0.650409350 0.507396410 0.186302410 0.337791170 0.392406340 0.147991280 0.661348040 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.843715850 0.719511560 0.585149280 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886887710 0.979655830 0.593714360 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692963180 0.906735770 0.519246240 0.775356140 0.622372230 0.359647080 0.676361970 0.573024790 0.645812890 0.519321740 0.681792840 0.334086530 0.428523010 0.585283060 0.678990840 0.566640350 0.340612560 0.690376940 0.540268220 0.263198100 0.580866470 0.828309290 0.776448100 0.698227550 0.122745230 0.365201170 0.672682360 0.183554310 0.648950300 0.633762820 0.636737580 0.533152300 0.758636440 0.402525700 0.660400310 0.792464760 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 0.616039660 0.225165020 0.558156200 0.078804400 0.013281990 0.618964470 0.769257170 0.856352070 0.694923680 0.149691110 0.268497380 0.674799550 0.129461350 0.609891890 0.664784630 0.736347080 0.537173920 0.762028050 0.492372530 0.621222520 0.799708340 0.396105120 0.659700740 0.750428760 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 0.30072083 0.08701213 0.60814914 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34454921 0.34537354 0.53617897 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33602807 0.58953608 0.61916147 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34677549 0.83663451 0.53946869 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81367398 0.12271203 0.61691873 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83810851 0.35377077 0.53590083 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82130254 0.65585798 0.64971071 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84159407 0.85683380 0.54455812 0.96630715 0.38730165 0.65089598 0.54169708 0.21263771 0.64803803 0.57486714 0.50764685 0.69407740 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29983999 0.18576800 0.55159264 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35909916 0.43554876 0.59479964 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19788162 0.40706802 0.51342699 0.26646985 0.07059627 0.35616140 0.14906189 0.07110185 0.63655679 0.01314340 0.14503723 0.33599346 0.89533347 0.23190518 0.65884682 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38779069 0.68899452 0.56671554 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37538688 0.94432384 0.59102972 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18748321 0.85791209 0.51921440 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92517477 0.53829073 0.67950774 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78531660 0.20169349 0.55622489 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92367182 0.42889710 0.58573823 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70539916 0.43612944 0.51435086 0.75794043 0.09784713 0.35969743 0.66736428 0.09733664 0.65040935 0.50739641 0.18630241 0.33779117 0.39240634 0.14799128 0.66134804 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84371585 0.71951156 0.58514928 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88688771 0.97965583 0.59371436 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69296318 0.90673577 0.51924624 0.77535614 0.62237223 0.35964708 0.67636197 0.57302479 0.64581289 0.51932174 0.68179284 0.33408653 0.42852301 0.58528306 0.67899084 0.56664035 0.34061256 0.69037694 0.54026822 0.26319810 0.58086647 0.82830929 0.77644810 0.69822755 0.12274523 0.36520117 0.67268236 0.18355431 0.64895030 0.63376282 0.63673758 0.53315230 0.75863644 0.40252570 0.66040031 0.79246476 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 0.61603966 0.22516502 0.55815620 0.07880440 0.01328199 0.61896447 0.76925717 0.85635207 0.69492368 0.14969111 0.26849738 0.67479955 0.12946135 0.60989189 0.66478463 0.73634708 0.53717392 0.76202805 0.49237253 0.62122252 0.79970834 0.39610512 0.65970074 0.75042876 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.93032000 0.84787404 14.24752344 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35739776 3.36543029 12.56142933 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27436504 5.74462822 14.50551679 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37909134 8.15243439 12.63849984 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.92869964 1.19574529 14.45297459 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16679752 3.44725559 12.55491316 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00303477 6.39089003 15.22121461 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20076193 8.34926273 12.75773338 9.41600609 3.77399121 15.24898273 5.27846969 2.07200989 15.18202759 5.60168937 4.94667335 16.26062322 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92173681 1.81018284 12.92253586 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49917713 4.24412649 13.93477563 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92822183 3.96660105 12.02840323 2.59656749 0.68791265 8.34403531 1.45250676 0.69283918 14.91304878 0.12807350 1.41328918 7.87154726 8.72441584 2.25975828 15.43525247 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77875658 6.71378308 13.27683032 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65788988 9.20179368 13.84645515 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82689639 8.35976994 12.16398881 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01519901 5.24527713 15.91928989 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65237625 1.96536591 13.03105873 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.00055379 4.17931059 13.72248782 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87363514 4.24978482 12.05004736 7.38561409 0.95345375 8.42687629 6.50301110 0.94847937 15.23758212 4.94423299 1.81539030 7.91366344 3.82373295 1.44207439 15.49385025 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.22143723 7.01115088 13.70869008 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64211765 9.54607990 13.90935004 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75245497 8.83552350 12.16473475 7.55531834 6.06459417 8.42569670 6.59068747 5.58373692 15.12989773 5.06043722 6.64360761 7.82687232 4.17566534 5.70318543 15.90718012 5.52152490 3.31903778 16.17393003 5.26454642 2.56468651 13.60835378 8.07131078 7.56595875 16.35785161 1.19606880 3.55863706 15.75938707 1.78861193 6.32357939 14.84759254 6.20457474 5.19520662 17.77309175 3.92233923 6.43515195 18.56561081 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 6.00288758 2.19408001 13.07630484 0.76789529 0.12942396 14.50090153 7.49588803 8.34456860 16.28044960 1.45863808 2.61632439 15.80898792 1.26151282 5.94298174 15.57436158 7.17520158 5.23439457 17.85254931 4.79783549 6.05339103 18.73531108 3.85977504 6.42833511 17.58080485 -------------------------------------------------------------------------------------------------------- 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 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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 1351 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) : 0.4236217E+04 (-0.2386760E+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 = 46131.95712550 -Hartree energ DENC = -76235.15305676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16137501 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01616642 eigenvalues EBANDS = -1933.82488501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.21664156 eV energy without entropy = 4236.20047514 energy(sigma->0) = 4236.21125275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4666390E+04 (-0.4566671E+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 = 46131.95712550 -Hartree energ DENC = -76235.15305676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16137501 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02460420 eigenvalues EBANDS = -6600.22332239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.17335803 eV energy without entropy = -430.19796223 energy(sigma->0) = -430.18155943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129514E+03 (-0.5107430E+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 = 46131.95712550 -Hartree energ DENC = -76235.15305676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16137501 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01210326 eigenvalues EBANDS = -7113.16226046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.12479705 eV energy without entropy = -943.13690031 energy(sigma->0) = -943.12883147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1223083E+02 (-0.1218513E+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 = 46131.95712550 -Hartree energ DENC = -76235.15305676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16137501 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01201815 eigenvalues EBANDS = -7125.39300523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.35562692 eV energy without entropy = -955.36764507 energy(sigma->0) = -955.35963297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4024004E+00 (-0.4018735E+00) number of electron 559.9999882 magnetization augmentation part 51.8915497 magnetization Broyden mixing: rms(total) = 0.81269E+01 rms(broyden)= 0.81212E+01 rms(prec ) = 0.84383E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -76235.15305676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16137501 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01200187 eigenvalues EBANDS = -7125.79538929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.75802727 eV energy without entropy = -955.77002913 energy(sigma->0) = -955.76202789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080646E+03 (-0.4704383E+02) number of electron 559.9999907 magnetization augmentation part 42.2546941 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -77537.26416314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.09228398 PAW double counting = 45926.59224366 -45529.96838533 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5775.83128704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.69341555 eV energy without entropy = -847.70501137 energy(sigma->0) = -847.69728083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4642856E+00 (-0.1446351E+01) number of electron 559.9999909 magnetization augmentation part 41.5726055 magnetization Broyden mixing: rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01 rms(prec ) = 0.14893E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.2789 1.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -77743.97133025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26807280 PAW double counting = 65622.82531664 -65225.88636335 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5580.15071817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22912997 eV energy without entropy = -847.24072583 energy(sigma->0) = -847.23299526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3334857E+00 (-0.9634867E-01) number of electron 559.9999908 magnetization augmentation part 41.7861601 magnetization Broyden mixing: rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00 rms(prec ) = 0.61052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0863 1.0863 2.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -77838.92364537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.21991943 PAW double counting = 75665.23761772 -75268.35936395 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.75606449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89564430 eV energy without entropy = -846.90724016 energy(sigma->0) = -846.89950958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4524777E-01 (-0.4072170E-01) number of electron 559.9999909 magnetization augmentation part 41.7116764 magnetization Broyden mixing: rms(total) = 0.85522E-01 rms(broyden)= 0.85476E-01 rms(prec ) = 0.96050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 2.5214 1.0377 1.0377 1.4061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -77960.91790090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11402014 PAW double counting = 83506.65098834 -83110.35104304 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5372.03235343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85039653 eV energy without entropy = -846.86199240 energy(sigma->0) = -846.85426182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6804797E-02 (-0.7435596E-02) number of electron 559.9999909 magnetization augmentation part 41.6679180 magnetization Broyden mixing: rms(total) = 0.59889E-01 rms(broyden)= 0.59860E-01 rms(prec ) = 0.67974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.5535 1.6483 1.0258 1.0258 0.6437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -77983.63711351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67763651 PAW double counting = 83083.56507862 -82687.22999969 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.91869562 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85720133 eV energy without entropy = -846.86879719 energy(sigma->0) = -846.86106662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6804956E-04 (-0.6705244E-03) number of electron 559.9999909 magnetization augmentation part 41.6815825 magnetization Broyden mixing: rms(total) = 0.34501E-01 rms(broyden)= 0.34498E-01 rms(prec ) = 0.43178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.5066 2.2232 1.0349 1.0349 1.0103 1.0103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -77993.57252680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77435649 PAW double counting = 82877.78295258 -82481.36846144 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5340.15934646 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85713328 eV energy without entropy = -846.86872914 energy(sigma->0) = -846.86099857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1445592E-02 (-0.7036606E-03) number of electron 559.9999909 magnetization augmentation part 41.6818076 magnetization Broyden mixing: rms(total) = 0.11959E-01 rms(broyden)= 0.11947E-01 rms(prec ) = 0.21007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 2.9364 2.5225 1.1428 1.1428 0.9012 0.9205 0.9205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78009.91064166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91564101 PAW double counting = 82552.88930644 -82156.40948307 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5324.02929395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85857887 eV energy without entropy = -846.87017474 energy(sigma->0) = -846.86244416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3678283E-02 (-0.4486397E-03) number of electron 559.9999909 magnetization augmentation part 41.6870401 magnetization Broyden mixing: rms(total) = 0.13594E-01 rms(broyden)= 0.13588E-01 rms(prec ) = 0.17705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 3.1190 2.5429 1.1258 1.1258 1.1459 1.1459 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78022.10379819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98389170 PAW double counting = 82447.07274197 -82050.54257992 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5311.95840506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86225715 eV energy without entropy = -846.87385302 energy(sigma->0) = -846.86612244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4371679E-02 (-0.2980895E-03) number of electron 559.9999909 magnetization augmentation part 41.6870344 magnetization Broyden mixing: rms(total) = 0.95223E-02 rms(broyden)= 0.95141E-02 rms(prec ) = 0.12347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 3.4253 2.4824 2.0393 1.1261 1.1261 0.9061 1.0398 1.0136 1.0136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78029.17955077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00761938 PAW double counting = 82494.46767196 -82097.93516923 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5304.91309253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86662883 eV energy without entropy = -846.87822470 energy(sigma->0) = -846.87049412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4678281E-02 (-0.1097731E-03) number of electron 559.9999909 magnetization augmentation part 41.6844878 magnetization Broyden mixing: rms(total) = 0.33693E-02 rms(broyden)= 0.33632E-02 rms(prec ) = 0.54404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7014 4.7608 2.7499 2.5007 1.0905 1.0905 1.0696 1.0696 0.9071 0.9071 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78036.86551874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04205441 PAW double counting = 82585.20582998 -82188.68201881 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5297.25754631 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87130711 eV energy without entropy = -846.88290298 energy(sigma->0) = -846.87517240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2566271E-02 (-0.4613308E-04) number of electron 559.9999909 magnetization augmentation part 41.6833939 magnetization Broyden mixing: rms(total) = 0.37569E-02 rms(broyden)= 0.37555E-02 rms(prec ) = 0.44336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 5.3141 2.8303 2.4703 1.0446 1.0446 1.2287 1.0089 1.0089 1.1133 0.8631 0.9336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78041.43346813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04766216 PAW double counting = 82612.39632982 -82215.87661929 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5292.69367030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87387338 eV energy without entropy = -846.88546925 energy(sigma->0) = -846.87773867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1070159E-02 (-0.2217832E-04) number of electron 559.9999909 magnetization augmentation part 41.6834129 magnetization Broyden mixing: rms(total) = 0.25689E-02 rms(broyden)= 0.25671E-02 rms(prec ) = 0.30431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6956 5.5846 2.8125 2.4615 1.3547 1.0143 1.0143 1.1703 1.1703 1.0468 1.0468 0.8357 0.8357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78042.56542903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04212002 PAW double counting = 82595.44275884 -82198.92387081 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5291.55641493 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87494354 eV energy without entropy = -846.88653941 energy(sigma->0) = -846.87880883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.6684187E-03 (-0.3167165E-05) number of electron 559.9999909 magnetization augmentation part 41.6837362 magnetization Broyden mixing: rms(total) = 0.13884E-02 rms(broyden)= 0.13881E-02 rms(prec ) = 0.17846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8426 6.7095 3.1321 2.4878 2.4878 0.9700 0.9700 1.1736 1.1736 0.9755 0.9755 1.0163 1.0163 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78043.21797618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03897688 PAW double counting = 82585.00812179 -82188.48948712 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.90113968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87561196 eV energy without entropy = -846.88720783 energy(sigma->0) = -846.87947725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5941247E-03 (-0.4053323E-05) number of electron 559.9999909 magnetization augmentation part 41.6840550 magnetization Broyden mixing: rms(total) = 0.70146E-03 rms(broyden)= 0.70070E-03 rms(prec ) = 0.87140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8458 7.0325 3.3933 2.5953 2.4743 0.9863 0.9863 1.1900 1.1900 1.0284 1.0284 1.1021 1.1021 0.8661 0.8661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78043.97621363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03615238 PAW double counting = 82578.01365874 -82181.49586953 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.13982640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87620608 eV energy without entropy = -846.88780195 energy(sigma->0) = -846.88007137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1140837E-03 (-0.3222880E-05) number of electron 559.9999909 magnetization augmentation part 41.6838231 magnetization Broyden mixing: rms(total) = 0.64896E-03 rms(broyden)= 0.64780E-03 rms(prec ) = 0.73276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8112 7.2961 3.5665 2.7989 2.4809 1.2235 1.2235 0.9814 0.9814 1.2216 0.9249 0.9249 1.0399 0.9702 0.8449 0.6890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78044.16726776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03872739 PAW double counting = 82579.60540424 -82183.08768377 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.95139263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87632017 eV energy without entropy = -846.88791604 energy(sigma->0) = -846.88018546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4192650E-04 (-0.3278634E-06) number of electron 559.9999909 magnetization augmentation part 41.6839461 magnetization Broyden mixing: rms(total) = 0.56869E-03 rms(broyden)= 0.56865E-03 rms(prec ) = 0.61848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8171 7.3655 3.7608 2.8088 2.4527 1.7042 0.9665 0.9665 1.2027 1.2027 0.9723 0.9723 1.0518 1.0518 0.8696 0.8696 0.8562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78044.23101917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03870505 PAW double counting = 82578.52951820 -82182.01074034 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.88871820 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87636209 eV energy without entropy = -846.88795796 energy(sigma->0) = -846.88022738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2192297E-04 (-0.2099534E-06) number of electron 559.9999909 magnetization augmentation part 41.6839805 magnetization Broyden mixing: rms(total) = 0.25850E-03 rms(broyden)= 0.25838E-03 rms(prec ) = 0.29539E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8932 7.7406 4.6304 2.9412 2.4948 2.2691 0.9844 0.9844 1.1491 1.1491 0.9922 0.9922 1.1130 1.0263 1.0263 0.9914 0.8501 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78044.28399283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03926400 PAW double counting = 82580.85350738 -82184.33413910 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.83691583 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87638402 eV energy without entropy = -846.88797988 energy(sigma->0) = -846.88024931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9631418E-05 (-0.1566593E-06) number of electron 559.9999909 magnetization augmentation part 41.6839805 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46131.95712550 -Hartree energ DENC = -78044.35258888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04015922 PAW double counting = 82581.58037570 -82185.06072113 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.76951091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87639365 eV energy without entropy = -846.88798952 energy(sigma->0) = -846.88025894 -------------------------------------------------------------------------------------------------------- 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 -90.3507 2 -90.3238 3 -90.2596 4 -89.9573 5 -90.1067 6 -90.2338 7 -90.4548 8 -90.2047 9 -90.2626 10 -90.2970 11 -89.9295 12 -90.4865 13 -90.2208 14 -90.3937 15 -90.4887 16 -90.3060 17 -91.2349 18 -89.9712 19 -90.4381 20 -90.2055 21 -90.5166 22 -90.2737 23 -90.1927 24 -90.7086 25 -89.9501 26 -90.6274 27 -90.1990 28 -91.2509 29 -90.8511 30 -90.6353 31 -90.6070 32 -75.4406 33 -76.3817 34 -76.1700 35 -76.0473 36 -76.4536 37 -76.1615 38 -76.1605 39 -75.9714 40 -76.0689 41 -76.2950 42 -76.0781 43 -75.7689 44 -76.2264 45 -76.3652 46 -76.2294 47 -76.7924 48 -75.4689 49 -76.0130 50 -76.1193 51 -76.2217 52 -76.4207 53 -76.2160 54 -76.1775 55 -76.2308 56 -76.0565 57 -76.3729 58 -76.0578 59 -76.3865 60 -76.1444 61 -76.0933 62 -76.5981 63 -75.4698 64 -76.5479 65 -76.1518 66 -76.9873 67 -76.5060 68 -76.4673 69 -76.1350 70 -76.6528 71 -76.0800 72 -76.4107 73 -76.0646 74 -76.5957 75 -76.3027 76 -76.8256 77 -76.3177 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.033883 0.096675 0.021399 3.63426 1.19171 7.19257 -0.079362 -0.055922 -0.098335 2.93032 0.84787 14.24752 -0.014087 -0.009958 -0.055038 0.97123 3.85722 3.50329 -0.011149 -0.027217 -0.043145 0.90298 3.70573 10.83359 -0.078945 0.520734 -0.600319 3.41744 3.59745 5.35298 -0.004651 0.011903 -0.099018 3.35740 3.36543 12.56143 -0.036779 -0.022632 0.022523 1.24822 6.13428 8.94548 -0.102805 -0.187722 0.219068 3.69168 6.06675 7.18110 -0.041058 0.005077 0.021477 3.27437 5.74463 14.50552 0.089931 -0.039707 0.039432 1.09875 8.71490 3.43082 -0.001762 -0.012468 -0.058107 0.85291 8.51974 10.85694 0.490250 -0.337722 -0.007607 3.49687 8.47842 5.34982 -0.014404 -0.036206 -0.103388 3.37909 8.15243 12.63850 -0.016543 0.034204 -0.005908 6.08082 1.67149 9.05690 0.022246 -0.048957 -0.241162 8.46497 0.94761 7.21716 0.067740 -0.031700 -0.135790 7.92870 1.19575 14.45297 0.075236 0.008995 0.041055 5.80672 3.57953 3.47663 0.043296 -0.015038 -0.031521 5.83939 4.12208 10.79654 -0.268220 0.866618 -0.233001 8.24510 3.37049 5.37307 0.017562 0.063336 -0.102477 8.16680 3.44726 12.55491 0.039766 0.043519 0.021757 6.15272 6.59847 9.01979 -0.058846 -0.090040 0.090329 8.52731 5.87548 7.14392 0.068355 0.015780 0.004939 8.00303 6.39089 15.22121 -0.036481 -0.035487 0.014601 5.87792 8.45681 3.45466 0.041656 -0.007263 -0.021544 5.74215 8.99612 10.84903 0.388657 -0.652987 0.596615 8.34349 8.26946 5.30158 -0.000432 0.010081 -0.125844 8.20076 8.34926 12.75773 0.058967 0.074238 -0.008762 9.41601 3.77399 15.24898 0.018145 -0.055775 -0.027840 5.27847 2.07201 15.18203 0.079220 0.055106 -0.013257 5.60169 4.94667 16.26062 -0.019453 0.058780 -0.159904 0.68906 0.15158 2.41805 -0.010562 -0.018751 0.027084 0.78567 0.28331 10.26951 -0.087697 -0.044981 0.047827 2.92915 2.34931 6.28508 0.005891 0.002042 0.045372 2.92174 1.81018 12.92254 -0.043400 0.020052 -0.039429 1.49618 2.62137 2.51760 0.004353 0.040360 0.017619 1.51343 2.69829 9.71899 -0.026674 -0.169632 -0.065931 4.06631 4.77389 6.27283 0.022628 -0.067332 -0.000741 3.49918 4.24413 13.93478 -0.014002 0.076002 0.032743 4.52441 3.01355 4.30959 0.028527 -0.022437 0.021740 4.36128 3.65678 11.25752 -0.471381 -0.664939 1.170114 2.16173 4.24702 4.55125 -0.035412 0.020030 0.028728 1.92822 3.96660 12.02840 0.034615 0.000064 0.003809 2.59657 0.68791 8.34404 0.015176 -0.004737 -0.000636 1.45251 0.69284 14.91305 -0.006715 -0.023552 -0.005515 0.12807 1.41329 7.87155 -0.025983 0.023527 -0.004527 8.72442 2.25976 15.43525 -0.037609 -0.004683 -0.019819 0.48642 5.07362 2.56712 -0.004537 -0.018866 0.031302 0.68239 5.13945 10.10047 -0.280315 0.154833 -0.458170 2.99592 7.23511 6.28094 -0.013066 0.045505 0.000937 3.77876 6.71378 13.27683 -0.077405 -0.057817 0.013183 1.60715 7.43449 2.49554 0.003188 0.004868 0.028853 1.39514 7.58721 9.65202 -0.060307 0.124021 -0.034634 4.10124 9.67208 6.28252 0.020850 -0.020139 0.034732 3.65789 9.20179 13.84646 -0.037047 -0.003142 -0.013625 4.63566 7.89038 4.34491 0.009855 0.003538 0.041151 4.27747 8.48321 11.32740 0.207905 -0.061501 -0.052121 2.26703 9.11407 4.49902 -0.012326 0.025073 0.042628 1.82690 8.35977 12.16399 0.011260 -0.008807 0.030599 2.69151 5.62938 8.39388 0.064984 0.017394 -0.062539 0.27148 6.26216 7.65740 -0.014575 0.058646 -0.075733 9.01520 5.24528 15.91929 0.070587 -0.113574 0.035405 5.42859 9.62889 2.44543 0.011795 -0.014106 0.020069 5.59987 0.78541 10.34024 0.072421 -0.060052 0.257944 7.95691 1.90265 6.00586 -0.025809 0.018581 0.051580 7.65238 1.96537 13.03106 -0.007179 0.007911 -0.002990 6.33020 2.31104 2.53359 -0.014609 0.026501 0.015122 6.41125 3.16724 9.60722 0.082592 -0.050387 0.209105 8.55761 4.33848 6.64003 -0.013175 -0.085850 -0.024240 9.00055 4.17931 13.72249 0.037626 0.003435 0.019420 9.49345 3.21236 4.35201 0.045732 -0.033309 0.011858 9.21417 3.18482 11.40914 1.093393 -0.319275 -1.744936 6.97112 3.95283 4.55476 -0.038100 0.012754 0.023996 6.87364 4.24978 12.05005 0.020041 -0.011570 0.007653 7.38561 0.95345 8.42688 -0.094967 0.027337 0.093246 6.50301 0.94848 15.23758 0.077997 -0.115848 -0.021385 4.94423 1.81539 7.91366 0.082863 0.017235 0.100419 3.82373 1.44207 15.49385 -0.113346 0.009952 0.030887 5.39188 4.76836 2.47371 -0.006538 -0.005955 -0.000991 5.71996 5.64559 10.25988 -0.202491 0.060682 -0.332678 8.04192 6.78240 5.88734 -0.033750 0.037253 0.012971 8.22144 7.01115 13.70869 0.063574 0.039291 -0.152297 6.37031 7.17392 2.51569 0.011759 0.021324 0.021051 6.31022 8.09821 9.62411 -0.004816 0.134587 -0.028384 8.65981 9.20799 6.59356 0.012292 -0.017129 0.033191 8.64212 9.54608 13.90935 0.018341 -0.026815 -0.033417 9.59077 8.13619 4.28109 0.057659 -0.027803 0.029159 9.11864 8.07752 11.38299 -0.663313 0.499869 1.603005 7.07350 8.86620 4.48648 -0.047614 0.039250 0.009519 6.75245 8.83552 12.16473 -0.023737 -0.020875 -0.027149 7.55532 6.06459 8.42570 -0.028317 -0.005558 0.008229 6.59069 5.58374 15.12990 0.024192 -0.061239 -0.163248 5.06044 6.64361 7.82687 0.016222 0.023900 -0.033598 4.17567 5.70319 15.90718 0.127644 -0.071752 0.069287 5.52152 3.31904 16.17393 0.101550 0.024112 -0.084925 5.26455 2.56469 13.60835 -0.091818 -0.037573 -0.125325 8.07131 7.56596 16.35785 -0.053937 -0.065421 0.003180 1.19607 3.55864 15.75939 0.003530 0.016649 -0.009973 1.78861 6.32358 14.84759 0.072268 -0.074208 0.030095 6.20457 5.19521 17.77309 -0.135048 0.211184 -0.110599 3.92234 6.43515 18.56561 -0.558122 0.325721 -0.124579 0.99677 1.09538 2.51430 0.003699 -0.015464 -0.014912 1.93781 2.90544 1.70088 0.007903 -0.015481 -0.007529 0.92650 5.96792 2.56807 0.010651 0.011114 -0.013154 2.03831 7.68318 1.66149 0.000897 -0.016655 0.000914 5.76374 0.82128 2.53251 0.003600 -0.014768 -0.029453 6.70644 2.57656 1.67841 0.000217 -0.011856 0.000161 5.76637 5.69054 2.53888 0.013848 0.018104 -0.013167 6.75992 7.42664 1.66255 0.003999 -0.020099 0.001557 6.00289 2.19408 13.07630 0.012566 -0.029893 -0.048356 0.76790 0.12942 14.50090 -0.011927 -0.001739 0.004447 7.49589 8.34457 16.28045 -0.011764 -0.021826 -0.024316 1.45864 2.61632 15.80899 0.005032 0.002136 0.000082 1.26151 5.94298 15.57436 0.142270 0.021616 0.079455 7.17520 5.23439 17.85255 -0.118832 0.087250 -0.001719 4.79784 6.05339 18.73531 0.190076 -0.028984 0.068723 3.85978 6.42834 17.58080 -0.119780 0.074438 0.615357 ----------------------------------------------------------------------------------- total drift: 0.023889 0.071413 -0.016142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8763936489 eV energy without entropy= -846.8879895160 energy(sigma->0) = -846.88025894 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.989 0.505 2.125 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 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.961 0.486 2.066 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.981 0.512 2.115 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 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.949 0.473 2.041 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 0.601 0.901 0.440 1.942 29 0.624 0.957 0.474 2.055 30 0.630 0.986 0.503 2.120 31 0.623 0.964 0.486 2.072 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 1.236 2.979 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 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 1.239 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 2.971 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.985 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.990 0.005 4.227 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.957 0.007 4.205 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.225 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 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 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.987 0.006 4.233 93 1.231 3.007 0.005 4.242 94 1.236 2.969 0.006 4.211 95 1.234 2.996 0.005 4.235 96 1.244 2.987 0.010 4.242 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.242 2.963 0.010 4.215 100 1.240 2.964 0.010 4.214 101 1.248 2.940 0.015 4.203 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.157 0.006 0.000 0.163 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.12 239.35 16.13 363.60 total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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): 1113.827 User time (sec): 923.868 System time (sec): 189.958 Elapsed time (sec): 1114.776 Maximum memory used (kb): 944832. Average memory used (kb): N/A Minor page faults: 324240 Major page faults: 0 Voluntary context switches: 24003