./iterations/neb0_image03_iter17_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 00:59:56 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 0.303 0.088 0.609- 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 1.59 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.346 0.536- 43 1.64 39 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 0.331 0.591 0.618- 39 1.61 99 1.64 51 1.65 94 1.71 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 1.63 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.839 0.539- 57 1.62 51 1.63 55 1.63 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 0.121 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 74 1.63 68 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 0.536- 72 1.58 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 0.819 0.656 0.651- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.543 0.214 0.649- 95 1.62 78 1.63 96 1.66 76 1.67 31 0.570 0.512 0.698- 92 1.65 94 1.65 95 1.66 100 1.71 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.301 0.186 0.552- 3 1.64 7 1.66 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 0.358 0.437 0.595- 10 1.61 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 0.197 0.407 0.514- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.152 0.070 0.638- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.378 0.687 0.564- 14 1.63 10 1.65 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.376 0.944 0.591- 3 1.62 14 1.63 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 0.186 0.864 0.520- 12 1.63 14 1.63 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 0.923 0.537 0.679- 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 0.200 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.922 0.428 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 1.58 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 30 1.63 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 0.837 0.718 0.585- 28 1.64 24 1.66 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 0.978 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 0.692 0.906 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.670 0.579 0.649- 24 1.63 31 1.65 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.425 0.589 0.680- 31 1.65 10 1.71 95 0.566 0.342 0.692- 30 1.62 31 1.66 96 0.541 0.267 0.582- 110 0.98 30 1.66 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.674- 113 0.98 29 1.63 99 0.173 0.644 0.628- 114 0.97 10 1.64 100 0.651 0.513 0.763- 115 1.00 31 1.71 101 0.395 0.669 0.790- 116 0.93 117 0.95 102 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 0.226 0.559- 96 0.98 111 0.082 0.014 0.619- 45 0.98 112 0.767 0.857 0.695- 97 0.97 113 0.149 0.270 0.675- 98 0.98 114 0.123 0.612 0.662- 99 0.97 115 0.752 0.528 0.769- 100 1.00 116 0.477 0.621 0.797- 101 0.93 117 0.378 0.678 0.750- 101 0.95 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 0.302573830 0.088080020 0.608762640 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344099420 0.346326820 0.536249730 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.330886250 0.590770390 0.618362600 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.344802460 0.839095520 0.539048150 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814240720 0.121399170 0.616701320 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837397520 0.352702940 0.535815910 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.818561190 0.656244340 0.650777620 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840494480 0.855598990 0.544541270 0.964990230 0.386620710 0.650838610 0.543186770 0.214442080 0.649176810 0.569612430 0.511683550 0.698445950 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.300976590 0.186436000 0.552101520 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.357689420 0.437282760 0.594943540 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197307820 0.406918930 0.513524890 0.266469850 0.070596270 0.356161400 0.151538900 0.070488240 0.637563750 0.013143400 0.145037230 0.335993460 0.896756580 0.229958270 0.658357750 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.377998120 0.687147730 0.564093370 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.376026820 0.944367860 0.591363790 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.185850470 0.864021240 0.519619050 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.922969200 0.537069200 0.679438490 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784513140 0.200382960 0.556039060 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922102960 0.427872600 0.585784800 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.704903380 0.435583990 0.514454260 0.757940430 0.097847130 0.359697430 0.668268830 0.097199360 0.650764240 0.507396410 0.186302410 0.337791170 0.392605140 0.149701540 0.662086290 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.836970270 0.718387010 0.585059130 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886589680 0.977965770 0.593595210 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692129600 0.906422620 0.519156030 0.775356140 0.622372230 0.359647080 0.669942070 0.578836910 0.649230240 0.519321740 0.681792840 0.334086530 0.425173650 0.588595620 0.679719900 0.566084030 0.342174650 0.692254210 0.540961240 0.267054760 0.582012120 0.828695240 0.778666730 0.698673320 0.121313780 0.366388580 0.673585840 0.172640830 0.643714040 0.628271890 0.651402480 0.513155320 0.763248940 0.395112750 0.669037070 0.789590750 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 0.615166410 0.226475480 0.559132890 0.081841850 0.013569280 0.619289150 0.767415660 0.856757000 0.694633480 0.149221220 0.269846260 0.675328180 0.122527160 0.612183280 0.661769750 0.751944610 0.528400360 0.768926920 0.476521820 0.621403080 0.796766350 0.378014890 0.678369860 0.749823020 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 0.30257383 0.08808002 0.60876264 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34409942 0.34632682 0.53624973 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33088625 0.59077039 0.61836260 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34480246 0.83909552 0.53904815 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81424072 0.12139917 0.61670132 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83739752 0.35270294 0.53581591 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81856119 0.65624434 0.65077762 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84049448 0.85559899 0.54454127 0.96499023 0.38662071 0.65083861 0.54318677 0.21444208 0.64917681 0.56961243 0.51168355 0.69844595 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30097659 0.18643600 0.55210152 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35768942 0.43728276 0.59494354 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19730782 0.40691893 0.51352489 0.26646985 0.07059627 0.35616140 0.15153890 0.07048824 0.63756375 0.01314340 0.14503723 0.33599346 0.89675658 0.22995827 0.65835775 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.37799812 0.68714773 0.56409337 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37602682 0.94436786 0.59136379 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18585047 0.86402124 0.51961905 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92296920 0.53706920 0.67943849 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78451314 0.20038296 0.55603906 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92210296 0.42787260 0.58578480 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70490338 0.43558399 0.51445426 0.75794043 0.09784713 0.35969743 0.66826883 0.09719936 0.65076424 0.50739641 0.18630241 0.33779117 0.39260514 0.14970154 0.66208629 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83697027 0.71838701 0.58505913 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88658968 0.97796577 0.59359521 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69212960 0.90642262 0.51915603 0.77535614 0.62237223 0.35964708 0.66994207 0.57883691 0.64923024 0.51932174 0.68179284 0.33408653 0.42517365 0.58859562 0.67971990 0.56608403 0.34217465 0.69225421 0.54096124 0.26705476 0.58201212 0.82869524 0.77866673 0.69867332 0.12131378 0.36638858 0.67358584 0.17264083 0.64371404 0.62827189 0.65140248 0.51315532 0.76324894 0.39511275 0.66903707 0.78959075 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 0.61516641 0.22647548 0.55913289 0.08184185 0.01356928 0.61928915 0.76741566 0.85675700 0.69463348 0.14922122 0.26984626 0.67532818 0.12252716 0.61218328 0.66176975 0.75194461 0.52840036 0.76892692 0.47652182 0.62140308 0.79676635 0.37801489 0.67836986 0.74982302 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.94837622 0.85827990 14.26189633 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35301486 3.37471936 12.56308707 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.22426150 5.75665573 14.48680112 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.35986551 8.17641526 12.62864756 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93422213 1.18295236 14.44788118 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.15986940 3.43685031 12.55292368 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.97632217 6.39465485 15.24620983 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19004717 8.33723035 12.75733862 9.40317360 3.76735592 15.24763869 5.29298571 2.08959225 15.20870657 5.55048579 4.98600825 16.36296821 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93281221 1.81669204 12.93445774 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.48544017 4.26102314 13.93814687 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92263054 3.96514827 12.03069679 2.59656749 0.68791265 8.34403531 1.47664353 0.68685997 14.93663951 0.12807350 1.41328918 7.87154726 8.73828308 2.24078697 15.42379469 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.68333464 6.69578737 13.21539896 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66412566 9.20222263 13.85428164 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81098645 8.41929945 12.17346883 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.99370723 5.23337415 15.91766752 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64454708 1.95259568 13.02670517 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.98526632 4.16932753 13.72357884 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.86880410 4.24446979 12.05246978 7.38561409 0.95345375 8.42687629 6.51182533 0.94714167 15.24589637 4.94423299 1.81539030 7.91366344 3.82567012 1.45873971 15.51114573 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.15570614 7.00019291 13.70657808 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.63921355 9.52961141 13.90655863 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74433230 8.83247206 12.16262134 7.55531834 6.06459417 8.42569670 6.52812991 5.64037208 15.20995831 5.06043722 6.64360761 7.82687232 4.14302810 5.73546407 15.92426031 5.51610394 3.33425929 16.21791011 5.27129943 2.60226704 13.63519370 8.07507160 7.58757779 16.36829497 1.18212029 3.57020757 15.78055351 1.68226749 6.27255559 14.71895279 6.34747421 5.00034965 17.88115193 3.85010507 6.51931130 18.49827942 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 5.99437835 2.20684955 13.09918642 0.79749318 0.13222341 14.50850803 7.47794376 8.34851437 16.27365089 1.45405932 2.62946831 15.82137250 1.19394386 5.96530978 15.50372994 7.32718890 5.14890220 18.01417383 4.64338110 6.05515046 18.66638708 3.68349805 6.61025299 17.56661377 -------------------------------------------------------------------------------------------------------- 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 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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 1352 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) : 0.4229748E+04 (-0.2386146E+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 = 45875.61739527 -Hartree energ DENC = -75986.23192453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.64367510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01015588 eigenvalues EBANDS = -1932.35147143 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.74774670 eV energy without entropy = 4229.73759082 energy(sigma->0) = 4229.74436140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4658579E+04 (-0.4561566E+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 = 45875.61739527 -Hartree energ DENC = -75986.23192453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.64367510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01542228 eigenvalues EBANDS = -6590.93564593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.83116140 eV energy without entropy = -428.84658368 energy(sigma->0) = -428.83630216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5137879E+03 (-0.5115444E+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 = 45875.61739527 -Hartree energ DENC = -75986.23192453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.64367510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04311723 eigenvalues EBANDS = -7104.75121153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.61903205 eV energy without entropy = -942.66214928 energy(sigma->0) = -942.63340446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1230493E+02 (-0.1225808E+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 = 45875.61739527 -Hartree energ DENC = -75986.23192453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.64367510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04209936 eigenvalues EBANDS = -7117.05512812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.92396650 eV energy without entropy = -954.96606586 energy(sigma->0) = -954.93799962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4051768E+00 (-0.4046216E+00) number of electron 559.9999652 magnetization augmentation part 51.9024076 magnetization Broyden mixing: rms(total) = 0.81131E+01 rms(broyden)= 0.81074E+01 rms(prec ) = 0.84259E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -75986.23192453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.64367510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04145491 eigenvalues EBANDS = -7117.45966044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.32914328 eV energy without entropy = -955.37059819 energy(sigma->0) = -955.34296158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1082970E+03 (-0.4719590E+02) number of electron 559.9999713 magnetization augmentation part 42.2436685 magnetization Broyden mixing: rms(total) = 0.37583E+01 rms(broyden)= 0.37560E+01 rms(prec ) = 0.37910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1319 1.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77293.10780279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.62845401 PAW double counting = 45817.95206808 -45421.30683459 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5762.54419542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03214855 eV energy without entropy = -847.04374445 energy(sigma->0) = -847.03601385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4550837E+00 (-0.1442282E+01) number of electron 559.9999716 magnetization augmentation part 41.5676134 magnetization Broyden mixing: rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01 rms(prec ) = 0.14886E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.2749 1.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77499.04511367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.66760368 PAW double counting = 65318.05915739 -64921.05986076 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5567.54501367 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57706488 eV energy without entropy = -846.58866076 energy(sigma->0) = -846.58093017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3240278E+00 (-0.9466549E-01) number of electron 559.9999715 magnetization augmentation part 41.7759506 magnetization Broyden mixing: rms(total) = 0.59779E+00 rms(broyden)= 0.59777E+00 rms(prec ) = 0.61492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 1.0855 1.0855 2.5038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77595.23151490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.60212015 PAW double counting = 75229.68231716 -74832.73989349 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5474.91222811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25303704 eV energy without entropy = -846.26463292 energy(sigma->0) = -846.25690233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3676762E-01 (-0.4181782E-01) number of electron 559.9999715 magnetization augmentation part 41.7050312 magnetization Broyden mixing: rms(total) = 0.86348E-01 rms(broyden)= 0.86302E-01 rms(prec ) = 0.96340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 2.5170 1.0358 1.0358 1.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77719.61411371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.50564189 PAW double counting = 83074.76703042 -82678.38923294 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5355.83175723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21626942 eV energy without entropy = -846.22786530 energy(sigma->0) = -846.22013472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.6583583E-02 (-0.6954419E-02) number of electron 559.9999715 magnetization augmentation part 41.6621667 magnetization Broyden mixing: rms(total) = 0.59224E-01 rms(broyden)= 0.59195E-01 rms(prec ) = 0.67147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 2.5544 1.6552 1.0230 1.0230 0.6797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77742.21672687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04192869 PAW double counting = 82622.43765378 -82226.03007834 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5333.80179241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22285301 eV energy without entropy = -846.23444888 energy(sigma->0) = -846.22671830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2044795E-03 (-0.7129739E-03) number of electron 559.9999715 magnetization augmentation part 41.6748417 magnetization Broyden mixing: rms(total) = 0.33152E-01 rms(broyden)= 0.33149E-01 rms(prec ) = 0.41662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 2.5133 2.2045 1.0296 1.0296 1.0033 1.0033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77753.46246520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16090614 PAW double counting = 82413.79406690 -82017.30558057 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5322.75573793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22264853 eV energy without entropy = -846.23424440 energy(sigma->0) = -846.22651382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.8360278E-03 (-0.5861211E-03) number of electron 559.9999715 magnetization augmentation part 41.6752482 magnetization Broyden mixing: rms(total) = 0.11504E-01 rms(broyden)= 0.11494E-01 rms(prec ) = 0.20715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.9598 2.5138 1.1449 1.1449 0.9047 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77769.55634542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29669233 PAW double counting = 82107.44682347 -81710.89792285 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5306.85889424 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22348456 eV energy without entropy = -846.23508043 energy(sigma->0) = -846.22734985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2804504E-02 (-0.4066086E-03) number of electron 559.9999715 magnetization augmentation part 41.6802415 magnetization Broyden mixing: rms(total) = 0.12787E-01 rms(broyden)= 0.12781E-01 rms(prec ) = 0.16976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 3.0958 2.5427 1.1439 1.1439 1.2338 1.0911 0.9192 0.9192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77783.12709349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37719614 PAW double counting = 81995.38806341 -81598.78907005 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5293.42154720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22628906 eV energy without entropy = -846.23788494 energy(sigma->0) = -846.23015435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3740300E-02 (-0.2716620E-03) number of electron 559.9999715 magnetization augmentation part 41.6799336 magnetization Broyden mixing: rms(total) = 0.86543E-02 rms(broyden)= 0.86458E-02 rms(prec ) = 0.11525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5849 3.4124 2.4758 1.9846 1.1801 1.1801 0.8853 1.0735 1.0363 1.0363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77790.99736193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40231344 PAW double counting = 82049.58958231 -81652.99090387 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5285.57982146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23002936 eV energy without entropy = -846.24162524 energy(sigma->0) = -846.23389465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4249082E-02 (-0.1156480E-03) number of electron 559.9999715 magnetization augmentation part 41.6770594 magnetization Broyden mixing: rms(total) = 0.39051E-02 rms(broyden)= 0.38989E-02 rms(prec ) = 0.55977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7045 4.6675 2.7643 2.4604 1.0902 1.0902 1.0824 1.0824 0.8846 0.9613 0.9613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77799.48117082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44520103 PAW double counting = 82131.63524485 -81735.04452949 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5277.13518615 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23427844 eV energy without entropy = -846.24587432 energy(sigma->0) = -846.23814373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2024337E-02 (-0.3630267E-04) number of electron 559.9999715 magnetization augmentation part 41.6766736 magnetization Broyden mixing: rms(total) = 0.35797E-02 rms(broyden)= 0.35786E-02 rms(prec ) = 0.42515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7304 5.3362 2.8209 2.4722 1.0764 1.0764 1.1753 1.1753 1.0563 1.0563 0.8945 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77803.59861209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44459713 PAW double counting = 82147.26959805 -81750.68038648 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5273.01766153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23630278 eV energy without entropy = -846.24789866 energy(sigma->0) = -846.24016807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.9859137E-03 (-0.2530735E-04) number of electron 559.9999715 magnetization augmentation part 41.6771117 magnetization Broyden mixing: rms(total) = 0.25989E-02 rms(broyden)= 0.25968E-02 rms(prec ) = 0.30471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 5.6031 2.8272 2.4427 1.4482 1.1863 1.1863 1.0441 1.0441 0.8714 0.8714 0.9872 0.9872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77804.86744908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44029078 PAW double counting = 82136.56646705 -81739.97782378 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5271.74493582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23728869 eV energy without entropy = -846.24888457 energy(sigma->0) = -846.24115399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.6724239E-03 (-0.3093493E-05) number of electron 559.9999715 magnetization augmentation part 41.6771340 magnetization Broyden mixing: rms(total) = 0.12340E-02 rms(broyden)= 0.12337E-02 rms(prec ) = 0.16069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8666 6.8550 3.2216 2.5021 2.5021 0.9711 0.9711 1.1677 1.1677 0.8713 1.0381 1.0381 0.9801 0.9801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77805.53558148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43865838 PAW double counting = 82125.02708246 -81728.43946579 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5271.07481684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23796112 eV energy without entropy = -846.24955700 energy(sigma->0) = -846.24182641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.5321232E-03 (-0.4401628E-05) number of electron 559.9999715 magnetization augmentation part 41.6774108 magnetization Broyden mixing: rms(total) = 0.66138E-03 rms(broyden)= 0.66039E-03 rms(prec ) = 0.80514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8524 7.1763 3.3641 2.5311 2.5205 0.9831 0.9831 1.2069 1.2069 1.0278 1.0278 0.8759 0.8759 1.0772 1.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77806.24498323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43615049 PAW double counting = 82119.69878533 -81723.11184222 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5270.36276575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23849324 eV energy without entropy = -846.25008912 energy(sigma->0) = -846.24235853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.9035934E-04 (-0.2544742E-05) number of electron 559.9999715 magnetization augmentation part 41.6772021 magnetization Broyden mixing: rms(total) = 0.61656E-03 rms(broyden)= 0.61573E-03 rms(prec ) = 0.69562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8176 7.3914 3.4950 2.8032 2.4678 1.2164 1.2164 0.9743 0.9743 1.2572 0.9314 0.9314 1.0319 1.0319 0.8218 0.7195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77806.35342970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43809286 PAW double counting = 82121.19141583 -81724.60418030 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5270.25664443 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23858360 eV energy without entropy = -846.25017948 energy(sigma->0) = -846.24244889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4218978E-04 (-0.3223983E-06) number of electron 559.9999715 magnetization augmentation part 41.6773203 magnetization Broyden mixing: rms(total) = 0.53249E-03 rms(broyden)= 0.53246E-03 rms(prec ) = 0.58106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8352 7.5238 3.7393 2.7919 2.4421 1.7897 1.1779 1.1779 1.0517 1.0517 0.8816 0.8990 0.8990 0.9457 0.9457 1.0229 1.0229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77806.38716149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43787908 PAW double counting = 82120.53416332 -81723.94594432 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5270.22372453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23862579 eV energy without entropy = -846.25022167 energy(sigma->0) = -846.24249108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2486314E-04 (-0.2316386E-06) number of electron 559.9999715 magnetization augmentation part 41.6773774 magnetization Broyden mixing: rms(total) = 0.23336E-03 rms(broyden)= 0.23324E-03 rms(prec ) = 0.26687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9016 7.7731 4.6022 2.9223 2.4787 2.3535 0.9693 0.9693 1.0377 1.0377 1.1512 1.1512 1.0643 1.0643 1.0739 0.9937 0.8426 0.8426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77806.42078017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43814068 PAW double counting = 82122.59661091 -81726.00781189 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5270.19097233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23865065 eV energy without entropy = -846.25024653 energy(sigma->0) = -846.24251594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9665215E-05 (-0.1502695E-06) number of electron 559.9999715 magnetization augmentation part 41.6773774 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61739527 -Hartree energ DENC = -77806.46892085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43921465 PAW double counting = 82123.21287531 -81726.62395834 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5270.14403324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23866032 eV energy without entropy = -846.25025620 energy(sigma->0) = -846.24252561 -------------------------------------------------------------------------------------------------------- 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 -90.3012 2 -90.2969 3 -90.2159 4 -89.9543 5 -90.0666 6 -90.2200 7 -90.4272 8 -90.1868 9 -90.2414 10 -90.4278 11 -89.9270 12 -90.4251 13 -90.2076 14 -90.3517 15 -90.4481 16 -90.2770 17 -91.1620 18 -89.9673 19 -90.3871 20 -90.1909 21 -90.4585 22 -90.2376 23 -90.1716 24 -90.6684 25 -89.9466 26 -90.5649 27 -90.1851 28 -91.1756 29 -90.7963 30 -90.5882 31 -90.8655 32 -75.4425 33 -76.2979 34 -76.1497 35 -76.0217 36 -76.4563 37 -76.1213 38 -76.1428 39 -75.8887 40 -76.0602 41 -76.2495 42 -76.0695 43 -75.7524 44 -76.1919 45 -76.3212 46 -76.1912 47 -76.7326 48 -75.4710 49 -75.9824 50 -76.1026 51 -76.1758 52 -76.4251 53 -76.2207 54 -76.1576 55 -76.2248 56 -76.0483 57 -76.3401 58 -76.0494 59 -76.3792 60 -76.1220 61 -76.0743 62 -76.5549 63 -75.4707 64 -76.4955 65 -76.1309 66 -76.9157 67 -76.5065 68 -76.4249 69 -76.1158 70 -76.5955 71 -76.0712 72 -76.3553 73 -76.0550 74 -76.5425 75 -76.2667 76 -76.7630 77 -76.2851 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.005458 0.064024 0.067423 3.63426 1.19171 7.19257 -0.078402 -0.054562 -0.075093 2.94838 0.85828 14.26190 -0.027709 -0.068160 -0.082743 0.97123 3.85722 3.50329 -0.012690 -0.028790 -0.023408 0.90298 3.70573 10.83359 -0.169772 0.491380 -0.637549 3.41744 3.59745 5.35298 -0.004335 0.008342 -0.080301 3.35301 3.37472 12.56309 0.081904 0.022140 0.162384 1.24822 6.13428 8.94548 -0.106906 -0.231643 0.219233 3.69168 6.06675 7.18110 -0.032647 0.006081 0.034333 3.22426 5.75666 14.48680 0.254253 -0.130497 0.140949 1.09875 8.71490 3.43082 -0.003605 -0.010737 -0.038168 0.85291 8.51974 10.85694 0.270532 -0.130049 -0.076965 3.49687 8.47842 5.34982 -0.012531 -0.033082 -0.085112 3.35987 8.17642 12.62865 0.078152 -0.105666 0.092752 6.08082 1.67149 9.05690 0.020396 -0.054017 -0.215117 8.46497 0.94761 7.21716 0.074240 -0.026129 -0.108714 7.93422 1.18295 14.44788 -0.022765 -0.029049 -0.002781 5.80672 3.57953 3.47663 0.043648 -0.016877 -0.013184 5.83939 4.12208 10.79654 -0.296644 0.856542 -0.231953 8.24510 3.37049 5.37307 0.016475 0.057644 -0.083161 8.15987 3.43685 12.55292 0.059155 -0.014104 -0.015189 6.15272 6.59847 9.01979 -0.058752 -0.080583 0.113791 8.52731 5.87548 7.14392 0.059276 0.015770 0.020715 7.97632 6.39465 15.24621 -0.302539 -0.084283 -0.103283 5.87792 8.45681 3.45466 0.041898 -0.006134 -0.002960 5.74215 8.99612 10.84903 0.340621 -0.632530 0.542505 8.34349 8.26946 5.30158 -0.001322 0.011650 -0.105632 8.19005 8.33723 12.75734 0.040053 0.104556 -0.062020 9.40317 3.76736 15.24764 0.115696 -0.076230 0.031617 5.29299 2.08959 15.20871 -0.090601 0.283898 0.117683 5.55049 4.98601 16.36297 1.795606 -0.878772 0.055868 0.68906 0.15158 2.41805 -0.010648 -0.017295 0.019668 0.78567 0.28331 10.26951 -0.111871 0.009735 -0.071550 2.92915 2.34931 6.28508 0.005024 0.008559 0.034156 2.93281 1.81669 12.93446 -0.024843 0.027324 -0.052196 1.49618 2.62137 2.51760 0.005057 0.038328 0.010119 1.51343 2.69829 9.71899 -0.019025 -0.154204 -0.066039 4.06631 4.77389 6.27283 0.020616 -0.070317 -0.008681 3.48544 4.26102 13.93815 0.058865 -0.185882 -0.034032 4.52441 3.01355 4.30959 0.032159 -0.021562 0.012158 4.36128 3.65678 11.25752 -0.551537 -0.671238 1.236370 2.16173 4.24702 4.55125 -0.040799 0.021204 0.018678 1.92263 3.96515 12.03070 0.056207 0.003473 0.009162 2.59657 0.68791 8.34404 0.026687 -0.004434 -0.016161 1.47664 0.68686 14.93664 -0.053045 0.009063 -0.003135 0.12807 1.41329 7.87155 -0.035063 0.028696 -0.026714 8.73828 2.24079 15.42379 -0.004365 0.039182 0.017569 0.48642 5.07362 2.56712 -0.004536 -0.015884 0.023085 0.68239 5.13945 10.10047 -0.270692 0.168750 -0.468934 2.99592 7.23511 6.28094 -0.015295 0.048407 -0.006369 3.68333 6.69579 13.21540 0.195801 0.134863 0.273699 1.60715 7.43449 2.49554 0.004275 0.001610 0.020407 1.39514 7.58721 9.65202 -0.021293 0.134792 0.057747 4.10124 9.67208 6.28252 0.019824 -0.027169 0.023364 3.66413 9.20222 13.85428 -0.006128 -0.038585 -0.040587 4.63566 7.89038 4.34491 0.013142 0.003118 0.031680 4.27747 8.48321 11.32740 0.121132 -0.017052 -0.077013 2.26703 9.11407 4.49902 -0.017719 0.024599 0.032226 1.81099 8.41930 12.17347 0.082703 -0.064152 0.010565 2.69151 5.62938 8.39388 0.061967 0.022130 -0.066222 0.27148 6.26216 7.65740 -0.008945 0.065373 -0.074077 8.99371 5.23337 15.91767 -0.065286 0.118575 0.019929 5.42859 9.62889 2.44543 0.010613 -0.012879 0.012912 5.59987 0.78541 10.34024 0.068212 -0.047808 0.235844 7.95691 1.90265 6.00586 -0.027772 0.025064 0.039162 7.64455 1.95260 13.02671 0.036779 0.025596 -0.014865 6.33020 2.31104 2.53359 -0.014773 0.024893 0.008969 6.41125 3.16724 9.60722 0.081063 -0.050387 0.197552 8.55761 4.33848 6.64003 -0.012503 -0.087007 -0.032165 8.98527 4.16933 13.72358 0.046877 0.035287 0.026338 9.49345 3.21236 4.35201 0.051055 -0.031193 0.001449 9.21417 3.18482 11.40914 1.036338 -0.321916 -1.706945 6.97112 3.95283 4.55476 -0.043309 0.013966 0.014246 6.86880 4.24447 12.05247 0.042013 -0.001724 -0.013098 7.38561 0.95345 8.42688 -0.091431 0.026573 0.080845 6.51183 0.94714 15.24590 -0.107490 0.042314 -0.019146 4.94423 1.81539 7.91366 0.075826 0.017459 0.087353 3.82567 1.45874 15.51115 0.193635 0.007754 -0.005910 5.39188 4.76836 2.47371 -0.007957 -0.002898 -0.008381 5.71996 5.64559 10.25988 -0.192742 0.059850 -0.337609 8.04192 6.78240 5.88734 -0.033437 0.040236 0.004401 8.15571 7.00019 13.70658 0.171750 -0.106369 0.162093 6.37031 7.17392 2.51569 0.011610 0.018763 0.013881 6.31022 8.09821 9.62411 -0.013822 0.121048 -0.049732 8.65981 9.20799 6.59356 0.011292 -0.025243 0.020434 8.63921 9.52961 13.90656 0.040572 0.021489 -0.017612 9.59077 8.13619 4.28109 0.063047 -0.027271 0.018726 9.11864 8.07752 11.38299 -0.759766 0.396153 1.672870 7.07350 8.86620 4.48648 -0.052938 0.039009 -0.000615 6.74433 8.83247 12.16262 0.063748 -0.009272 0.007796 7.55532 6.06459 8.42570 -0.020547 -0.007919 -0.003927 6.52813 5.64037 15.20996 0.145051 0.016000 0.111662 5.06044 6.64361 7.82687 0.007161 0.021184 -0.045064 4.14303 5.73546 15.92426 -0.589835 0.030685 -0.186240 5.51610 3.33426 16.21791 -0.207839 0.273194 -0.268077 5.27130 2.60227 13.63519 -0.002809 -0.144472 0.015933 8.07507 7.58758 16.36829 0.028104 -0.126086 -0.073346 1.18212 3.57021 15.78055 -0.042970 -0.044885 -0.049864 1.68227 6.27256 14.71895 0.588767 -0.026010 0.402225 6.34747 5.00035 17.88115 -0.624163 0.787186 -0.687803 3.85011 6.51931 18.49828 -2.117674 1.316398 1.505857 0.99677 1.09538 2.51430 0.003065 -0.016026 -0.013149 1.93781 2.90544 1.70088 0.007450 -0.015710 -0.004245 0.92650 5.96792 2.56807 0.009625 0.010069 -0.010811 2.03831 7.68318 1.66149 0.000309 -0.015626 0.004971 5.76374 0.82128 2.53251 0.003463 -0.014751 -0.027960 6.70644 2.57656 1.67841 0.000173 -0.011908 0.001902 5.76637 5.69054 2.53888 0.013684 0.017451 -0.011201 6.75992 7.42664 1.66255 0.004133 -0.019671 0.004234 5.99438 2.20685 13.09919 -0.004451 -0.010579 -0.055341 0.79749 0.13222 14.50851 -0.080241 -0.039048 -0.021345 7.47794 8.34851 16.27365 0.011041 0.011815 0.001293 1.45406 2.62947 15.82137 0.007755 0.025469 0.001949 1.19394 5.96531 15.50373 0.018702 -0.028986 0.132152 7.32719 5.14890 18.01417 -1.367891 0.095538 -0.619958 4.64338 6.05515 18.66639 1.902169 -0.992194 0.106278 3.68350 6.61025 17.56661 0.142769 -0.132748 -1.003708 ----------------------------------------------------------------------------------- total drift: 0.068706 0.071103 0.007938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2386603163 eV energy without entropy= -846.2502561969 energy(sigma->0) = -846.24252561 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.989 0.505 2.126 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.998 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.617 0.940 0.467 2.024 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.119 13 0.619 0.975 0.508 2.102 14 0.623 0.983 0.513 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.520 2.129 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.937 0.461 2.017 25 0.629 0.982 0.500 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.941 29 0.623 0.957 0.474 2.055 30 0.627 0.972 0.489 2.089 31 0.608 0.907 0.438 1.953 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 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 4.233 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.240 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.983 0.006 4.224 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.234 2.993 0.005 4.232 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 2.991 0.007 4.240 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 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.245 2.970 0.008 4.222 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 1.229 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.230 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.978 0.006 4.224 93 1.231 3.007 0.005 4.242 94 1.234 2.954 0.005 4.193 95 1.233 2.983 0.005 4.221 96 1.246 2.981 0.010 4.237 97 1.244 2.953 0.011 4.207 98 1.246 2.956 0.011 4.213 99 1.246 2.952 0.010 4.208 100 1.234 2.928 0.008 4.170 101 1.242 2.988 0.016 4.247 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.141 0.005 0.000 0.147 116 0.167 0.007 0.001 0.175 117 0.161 0.007 0.000 0.168 -------------------------------------------------- tot 108.11 239.20 16.04 363.35 total amount of memory used by VASP MPI-rank0 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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): 1001.979 User time (sec): 816.288 System time (sec): 185.690 Elapsed time (sec): 1003.184 Maximum memory used (kb): 943124. Average memory used (kb): N/A Minor page faults: 306365 Major page faults: 0 Voluntary context switches: 23053