vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 11:36:29 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 0.346 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 0.337 0.589 0.620- 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 0.540- 55 1.62 57 1.63 51 1.63 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 0.122 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 0.353 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 0.657 0.650- 92 1.63 97 1.64 82 1.66 62 1.69 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 0.841 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.71 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.575 0.507 0.695- 95 1.63 92 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 0.301 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 0.360 0.435 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.150 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 0.231 0.659- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.387 0.689 0.567- 14 1.63 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 0.376 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- 26 1.62 14 1.63 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.860 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 1.69 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 0.201 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 0.923 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 0.668 0.098 0.651- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.147 0.662- 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 0.842 0.719 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 0.979 0.594- 17 1.66 28 1.71 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.67 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.675 0.575 0.647- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.584 0.680- 31 1.65 10 1.67 95 0.564 0.341 0.691- 30 1.61 31 1.63 96 0.541 0.265 0.581- 110 0.98 30 1.65 97 0.829 0.778 0.699- 112 0.97 24 1.64 98 0.122 0.365 0.673- 113 0.98 29 1.62 99 0.184 0.647 0.633- 114 0.97 10 1.63 100 0.639 0.528 0.760- 115 0.97 31 1.65 101 0.403 0.663 0.791- 116 0.97 117 0.98 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.226 0.559- 96 0.98 111 0.080 0.014 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.126 0.611 0.663- 99 0.97 115 0.739 0.534 0.762- 100 0.97 116 0.490 0.618 0.798- 101 0.97 117 0.395 0.663 0.749- 101 0.98 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 0.301311120 0.086946770 0.608208820 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344806650 0.345934740 0.536438440 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337015620 0.588667610 0.619759180 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346705250 0.836612160 0.539583660 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813899920 0.122425490 0.616873500 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837970480 0.353487470 0.535869930 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.820789620 0.656642750 0.650091380 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841430260 0.857197910 0.544461680 0.965985970 0.386822620 0.650760650 0.541612670 0.213125250 0.648347680 0.575191970 0.507267590 0.695212560 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.300955720 0.186276030 0.551855010 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359826540 0.435335280 0.595349270 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197954610 0.406990160 0.513590210 0.266469850 0.070596270 0.356161400 0.149799810 0.071321730 0.636841430 0.013143400 0.145037230 0.335993460 0.895328370 0.231490010 0.658637060 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.386657560 0.688675230 0.567122890 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375644920 0.944107510 0.591167550 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187562350 0.860096780 0.519410650 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.924955030 0.537780410 0.679522320 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785107450 0.201090700 0.556044160 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922756630 0.428871920 0.585813440 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705395880 0.435785700 0.514317780 0.757940430 0.097847130 0.359697430 0.667913740 0.097603520 0.650682710 0.507396410 0.186302410 0.337791170 0.392150430 0.147318890 0.661771050 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.841934840 0.719421500 0.584858260 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886767810 0.979144490 0.593685170 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692655940 0.906636650 0.519104810 0.775356140 0.622372230 0.359647080 0.675018820 0.575379450 0.647038310 0.519321740 0.681792840 0.334086530 0.428981800 0.584276690 0.679674690 0.564069370 0.340716110 0.690889440 0.540836330 0.265447690 0.581213520 0.828730150 0.777589580 0.698533690 0.122105060 0.365401890 0.672913930 0.183917520 0.647087330 0.633138050 0.639081980 0.527562820 0.759811490 0.402693700 0.663145090 0.790749220 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 0.616019210 0.225848680 0.558601000 0.079849040 0.013693830 0.619050980 0.768880960 0.856891910 0.694933230 0.149433770 0.268794670 0.674890300 0.125768670 0.611034390 0.663369120 0.738694410 0.534092890 0.762402200 0.490147020 0.618459590 0.798445690 0.395126550 0.662522040 0.749233050 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 0.30131112 0.08694677 0.60820882 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34480665 0.34593474 0.53643844 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33701562 0.58866761 0.61975918 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34670525 0.83661216 0.53958366 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81389992 0.12242549 0.61687350 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83797048 0.35348747 0.53586993 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82078962 0.65664275 0.65009138 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84143026 0.85719791 0.54446168 0.96598597 0.38682262 0.65076065 0.54161267 0.21312525 0.64834768 0.57519197 0.50726759 0.69521256 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30095572 0.18627603 0.55185501 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35982654 0.43533528 0.59534927 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19795461 0.40699016 0.51359021 0.26646985 0.07059627 0.35616140 0.14979981 0.07132173 0.63684143 0.01314340 0.14503723 0.33599346 0.89532837 0.23149001 0.65863706 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38665756 0.68867523 0.56712289 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37564492 0.94410751 0.59116755 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18756235 0.86009678 0.51941065 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92495503 0.53778041 0.67952232 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78510745 0.20109070 0.55604416 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92275663 0.42887192 0.58581344 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70539588 0.43578570 0.51431778 0.75794043 0.09784713 0.35969743 0.66791374 0.09760352 0.65068271 0.50739641 0.18630241 0.33779117 0.39215043 0.14731889 0.66177105 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84193484 0.71942150 0.58485826 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88676781 0.97914449 0.59368517 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69265594 0.90663665 0.51910481 0.77535614 0.62237223 0.35964708 0.67501882 0.57537945 0.64703831 0.51932174 0.68179284 0.33408653 0.42898180 0.58427669 0.67967469 0.56406937 0.34071611 0.69088944 0.54083633 0.26544769 0.58121352 0.82873015 0.77758958 0.69853369 0.12210506 0.36540189 0.67291393 0.18391752 0.64708733 0.63313805 0.63908198 0.52756282 0.75981149 0.40269370 0.66314509 0.79074922 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 0.61601921 0.22584868 0.55860100 0.07984904 0.01369383 0.61905098 0.76888096 0.85689191 0.69493323 0.14943377 0.26879467 0.67489030 0.12576867 0.61103439 0.66336912 0.73869441 0.53409289 0.76240220 0.49014702 0.61845959 0.79844569 0.39512655 0.66252204 0.74923305 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.93607197 0.84723715 14.24892161 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35990634 3.37089881 12.56750811 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28398805 5.73616557 14.51951975 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37840690 8.15221660 12.64119332 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93090127 1.19295315 14.45191496 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16545251 3.44449502 12.55418924 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.99803671 6.39853708 15.23013282 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19916571 8.35281074 12.75547401 9.41287641 3.76932339 15.24581226 5.27764717 2.07676064 15.18928198 5.60485462 4.94297772 16.28721739 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93260884 1.81513324 12.92868258 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.50626495 4.24204628 13.94765219 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92893307 3.96584236 12.03222709 2.59656749 0.68791265 8.34403531 1.45969728 0.69498176 14.91971723 0.12807350 1.41328918 7.87154726 8.72436614 2.25571273 15.43033828 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.76771500 6.71067182 13.28637359 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66040431 9.19968569 13.84968419 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82766756 8.38105826 12.16858650 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01305780 5.24030440 15.91963147 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65033823 1.95949213 13.02682465 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.99163588 4.17906523 13.72424981 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87360318 4.24643531 12.04927237 7.38561409 0.95345375 8.42687629 6.50836521 0.95107993 15.24398631 4.94423299 1.81539030 7.91366344 3.82123928 1.43552241 15.50376039 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.20408250 7.01027331 13.70187216 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64094931 9.54109724 13.90866618 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74946113 8.83455764 12.16142138 7.55531834 6.06459417 8.42569670 6.57759939 5.60668148 15.15860647 5.06043722 6.64360761 7.82687232 4.18013593 5.69337904 15.92320114 5.49647244 3.32004680 16.18593672 5.27008227 2.58660723 13.61648436 8.07541178 7.57708170 16.36502376 1.18983078 3.56059294 15.76481222 1.79215117 6.30542601 14.83295563 6.22741932 5.14074094 17.80062045 3.92397627 6.46189796 18.52541969 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 6.00268831 2.20074181 13.08672548 0.77807460 0.13343706 14.50292826 7.49222212 8.34982898 16.28067333 1.45613047 2.61922128 15.81111398 1.22553017 5.95411463 15.54119947 7.19807471 5.20437203 17.86131477 4.77614941 6.02646815 18.70573012 3.85023954 6.45582676 17.55279214 -------------------------------------------------------------------------------------------------------- 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 426150. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12084. 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 1350 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) : 0.4236066E+04 (-0.2386730E+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 = 46038.29099404 -Hartree energ DENC = -76141.65866650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14996958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01850421 eigenvalues EBANDS = -1933.79449029 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.06622744 eV energy without entropy = 4236.04772323 energy(sigma->0) = 4236.06005937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4666224E+04 (-0.4566741E+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 = 46038.29099404 -Hartree energ DENC = -76141.65866650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14996958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02398267 eigenvalues EBANDS = -6600.02356185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.15736566 eV energy without entropy = -430.18134833 energy(sigma->0) = -430.16535988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129289E+03 (-0.5107163E+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 = 46038.29099404 -Hartree energ DENC = -76141.65866650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14996958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01263672 eigenvalues EBANDS = -7112.94110213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.08625190 eV energy without entropy = -943.09888862 energy(sigma->0) = -943.09046414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1223316E+02 (-0.1218723E+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 = 46038.29099404 -Hartree energ DENC = -76141.65866650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14996958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01248030 eigenvalues EBANDS = -7125.17410517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.31941135 eV energy without entropy = -955.33189165 energy(sigma->0) = -955.32357145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4023715E+00 (-0.4018444E+00) number of electron 559.9999811 magnetization augmentation part 51.8948164 magnetization Broyden mixing: rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01 rms(prec ) = 0.84377E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -76141.65866650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14996958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01244766 eigenvalues EBANDS = -7125.57644407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72178289 eV energy without entropy = -955.73423055 energy(sigma->0) = -955.72593211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081064E+03 (-0.4705639E+02) number of electron 559.9999848 magnetization augmentation part 42.2554094 magnetization Broyden mixing: rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01 rms(prec ) = 0.37975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77443.98964699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.09394781 PAW double counting = 45918.65138199 -45522.02862336 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5775.36216829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61534798 eV energy without entropy = -847.62694381 energy(sigma->0) = -847.61921326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4633328E+00 (-0.1448678E+01) number of electron 559.9999850 magnetization augmentation part 41.5725729 magnetization Broyden mixing: rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.2784 1.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77650.63420903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26280336 PAW double counting = 65604.22386955 -65207.28251478 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.74172519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15201520 eV energy without entropy = -847.16361106 energy(sigma->0) = -847.15588049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3332717E+00 (-0.9675962E-01) number of electron 559.9999850 magnetization augmentation part 41.7873166 magnetization Broyden mixing: rms(total) = 0.59366E+00 rms(broyden)= 0.59365E+00 rms(prec ) = 0.61091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0862 1.0862 2.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77745.44336436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.20453740 PAW double counting = 75629.72940289 -75232.84537301 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.48370729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81874347 eV energy without entropy = -846.83033933 energy(sigma->0) = -846.82260876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4541901E-01 (-0.4087245E-01) number of electron 559.9999850 magnetization augmentation part 41.7118666 magnetization Broyden mixing: rms(total) = 0.85543E-01 rms(broyden)= 0.85498E-01 rms(prec ) = 0.96065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.5209 1.0379 1.0379 1.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77867.68961623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11137509 PAW double counting = 83471.96533889 -83075.66185057 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.51833253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77332446 eV energy without entropy = -846.78492032 energy(sigma->0) = -846.77718974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6781588E-02 (-0.7540772E-02) number of electron 559.9999850 magnetization augmentation part 41.6681160 magnetization Broyden mixing: rms(total) = 0.60055E-01 rms(broyden)= 0.60025E-01 rms(prec ) = 0.68106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.5532 1.6533 1.0266 1.0266 0.6381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77890.41421913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67150218 PAW double counting = 83046.52962208 -82650.19003474 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.39673733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78010604 eV energy without entropy = -846.79170190 energy(sigma->0) = -846.78397133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.9359813E-04 (-0.6740857E-03) number of electron 559.9999850 magnetization augmentation part 41.6818957 magnetization Broyden mixing: rms(total) = 0.34675E-01 rms(broyden)= 0.34672E-01 rms(prec ) = 0.43323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.5103 2.2077 1.0350 1.0350 1.0096 1.0096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77900.30212357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76754504 PAW double counting = 82841.63266605 -82445.21407224 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.68378862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78001245 eV energy without entropy = -846.79160831 energy(sigma->0) = -846.78387773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1334238E-02 (-0.7075414E-03) number of electron 559.9999850 magnetization augmentation part 41.6821880 magnetization Broyden mixing: rms(total) = 0.12032E-01 rms(broyden)= 0.12020E-01 rms(prec ) = 0.21091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 2.9294 2.5228 1.1419 1.1419 0.8998 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77916.55353816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90761785 PAW double counting = 82521.09481318 -82124.61162967 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5323.63837076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78134668 eV energy without entropy = -846.79294254 energy(sigma->0) = -846.78521197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3572351E-02 (-0.4479606E-03) number of electron 559.9999850 magnetization augmentation part 41.6874307 magnetization Broyden mixing: rms(total) = 0.13639E-01 rms(broyden)= 0.13633E-01 rms(prec ) = 0.17759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 3.1168 2.5429 1.1322 1.1322 1.1431 1.1431 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77928.82364492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97580568 PAW double counting = 82411.60616220 -82015.07199784 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5311.49100505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78491903 eV energy without entropy = -846.79651490 energy(sigma->0) = -846.78878432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4340150E-02 (-0.3083849E-03) number of electron 559.9999850 magnetization augmentation part 41.6875722 magnetization Broyden mixing: rms(total) = 0.95990E-02 rms(broyden)= 0.95906E-02 rms(prec ) = 0.12412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 3.4364 2.4828 2.0237 1.1310 1.1310 0.9070 1.0383 1.0117 1.0117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77935.96199588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99966153 PAW double counting = 82458.78370509 -82062.24655861 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5304.38383221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78925918 eV energy without entropy = -846.80085504 energy(sigma->0) = -846.79312447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4634007E-02 (-0.1123423E-03) number of electron 559.9999850 magnetization augmentation part 41.6849169 magnetization Broyden mixing: rms(total) = 0.34305E-02 rms(broyden)= 0.34245E-02 rms(prec ) = 0.54919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6981 4.7319 2.7457 2.4999 1.0903 1.0903 1.0680 1.0680 0.9044 0.9044 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77943.65681732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03515678 PAW double counting = 82548.60648232 -82152.07813085 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5296.72034501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79389319 eV energy without entropy = -846.80548905 energy(sigma->0) = -846.79775848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2573925E-02 (-0.4538268E-04) number of electron 559.9999850 magnetization augmentation part 41.6838541 magnetization Broyden mixing: rms(total) = 0.37644E-02 rms(broyden)= 0.37630E-02 rms(prec ) = 0.44491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7157 5.3100 2.8323 2.4721 1.0445 1.0445 1.2309 1.0122 1.0122 1.1149 0.9265 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77948.20138991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04010319 PAW double counting = 82576.96277797 -82180.43856727 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5292.17915198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79646712 eV energy without entropy = -846.80806298 energy(sigma->0) = -846.80033240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1086112E-02 (-0.2317062E-04) number of electron 559.9999850 magnetization augmentation part 41.6838787 magnetization Broyden mixing: rms(total) = 0.26097E-02 rms(broyden)= 0.26077E-02 rms(prec ) = 0.30770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6976 5.5961 2.8170 2.4617 1.3576 1.0159 1.0159 1.1711 1.1711 1.0470 1.0470 0.8355 0.8355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77949.39149566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03457326 PAW double counting = 82560.65802596 -82164.13470860 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.98370909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79755323 eV energy without entropy = -846.80914909 energy(sigma->0) = -846.80141851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.6571537E-03 (-0.3157521E-05) number of electron 559.9999850 magnetization augmentation part 41.6842074 magnetization Broyden mixing: rms(total) = 0.14288E-02 rms(broyden)= 0.14285E-02 rms(prec ) = 0.18179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8440 6.7070 3.1300 2.4908 2.4908 0.9705 0.9705 1.1829 1.1829 1.0235 1.0235 0.9635 0.9635 0.8722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77950.03773246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03136228 PAW double counting = 82550.05086351 -82153.52777331 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.33469129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79821038 eV energy without entropy = -846.80980624 energy(sigma->0) = -846.80207567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5936029E-03 (-0.4134342E-05) number of electron 559.9999850 magnetization augmentation part 41.6845258 magnetization Broyden mixing: rms(total) = 0.70845E-03 rms(broyden)= 0.70765E-03 rms(prec ) = 0.87548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 7.0466 3.3895 2.5898 2.4796 0.9872 0.9872 1.1903 1.1903 1.0238 1.0238 1.0968 1.0968 0.8651 0.8651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77950.79908939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02867856 PAW double counting = 82542.90496981 -82146.38270384 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.57042001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79880398 eV energy without entropy = -846.81039985 energy(sigma->0) = -846.80266927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.1111091E-03 (-0.3336185E-05) number of electron 559.9999850 magnetization augmentation part 41.6842897 magnetization Broyden mixing: rms(total) = 0.67517E-03 rms(broyden)= 0.67400E-03 rms(prec ) = 0.75836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8117 7.3129 3.5646 2.8014 2.4811 1.2312 1.2312 0.9816 0.9816 1.2146 0.9192 0.9192 1.0284 0.9826 0.8425 0.6833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77950.98326733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03120137 PAW double counting = 82544.54603321 -82148.02385419 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.38878905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79891509 eV energy without entropy = -846.81051096 energy(sigma->0) = -846.80278038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4314515E-04 (-0.3311618E-06) number of electron 559.9999850 magnetization augmentation part 41.6844109 magnetization Broyden mixing: rms(total) = 0.58414E-03 rms(broyden)= 0.58411E-03 rms(prec ) = 0.63374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8206 7.3898 3.7660 2.8154 2.4507 1.7276 0.9708 0.9708 1.2074 1.2074 0.9689 0.9689 1.0545 1.0545 0.8532 0.8616 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77951.04850093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03125693 PAW double counting = 82543.49570387 -82146.97245334 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.32472566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79895824 eV energy without entropy = -846.81055410 energy(sigma->0) = -846.80282353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2252586E-04 (-0.2269454E-06) number of electron 559.9999850 magnetization augmentation part 41.6844504 magnetization Broyden mixing: rms(total) = 0.26043E-03 rms(broyden)= 0.26030E-03 rms(prec ) = 0.29638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 7.7219 4.6117 2.9395 2.4940 2.2617 0.9850 0.9850 1.1601 1.1601 0.9789 0.9789 1.0257 1.0257 1.0933 1.0082 0.8479 0.8479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77951.10081450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03179203 PAW double counting = 82545.88888001 -82149.36499877 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.27360042 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79898076 eV energy without entropy = -846.81057663 energy(sigma->0) = -846.80284605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9526506E-05 (-0.1559883E-06) number of electron 559.9999850 magnetization augmentation part 41.6844504 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.29099404 -Hartree energ DENC = -77951.16574938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03266196 PAW double counting = 82546.56362645 -82150.03948090 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.20980933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79899029 eV energy without entropy = -846.81058615 energy(sigma->0) = -846.80285558 -------------------------------------------------------------------------------------------------------- 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 -90.3463 2 -90.3204 3 -90.2403 4 -89.9575 5 -90.1221 6 -90.2329 7 -90.4570 8 -90.2119 9 -90.2620 10 -90.2669 11 -89.9296 12 -90.4888 13 -90.2200 14 -90.3954 15 -90.4804 16 -90.3029 17 -91.2387 18 -89.9711 19 -90.4284 20 -90.2046 21 -90.5200 22 -90.2681 23 -90.1926 24 -90.7552 25 -89.9498 26 -90.6049 27 -90.1982 28 -91.2371 29 -90.8539 30 -90.6503 31 -90.6268 32 -75.4410 33 -76.3696 34 -76.1681 35 -76.0487 36 -76.4543 37 -76.1632 38 -76.1596 39 -75.9676 40 -76.0683 41 -76.2829 42 -76.0778 43 -75.7705 44 -76.2226 45 -76.3604 46 -76.2259 47 -76.8229 48 -75.4695 49 -76.0226 50 -76.1189 51 -76.1821 52 -76.4216 53 -76.2315 54 -76.1754 55 -76.2212 56 -76.0559 57 -76.3573 58 -76.0574 59 -76.3762 60 -76.1465 61 -76.0966 62 -76.6093 63 -75.4698 64 -76.5335 65 -76.1498 66 -76.9820 67 -76.5061 68 -76.4589 69 -76.1344 70 -76.6761 71 -76.0796 72 -76.4201 73 -76.0641 74 -76.5950 75 -76.2974 76 -76.8199 77 -76.3120 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.030085 0.083426 0.027373 3.63426 1.19171 7.19257 -0.076409 -0.055360 -0.093891 2.93607 0.84724 14.24892 -0.021142 0.013583 0.013366 0.97123 3.85722 3.50329 -0.011385 -0.027602 -0.041480 0.90298 3.70573 10.83359 -0.003666 0.526404 -0.525363 3.41744 3.59745 5.35298 -0.004415 0.010360 -0.097297 3.35991 3.37090 12.56751 0.006353 -0.005191 0.006971 1.24822 6.13428 8.94548 -0.099469 -0.198792 0.206117 3.69168 6.06675 7.18110 -0.035458 0.006049 0.020248 3.28399 5.73617 14.51952 -0.033402 0.099085 0.027346 1.09875 8.71490 3.43082 -0.001938 -0.012126 -0.056555 0.85291 8.51974 10.85694 0.523877 -0.279496 0.046063 3.49687 8.47842 5.34982 -0.013344 -0.034634 -0.101858 3.37841 8.15222 12.64119 0.016683 -0.039693 0.009908 6.08082 1.67149 9.05690 0.017294 -0.051960 -0.230368 8.46497 0.94761 7.21716 0.066266 -0.030921 -0.131501 7.93090 1.19295 14.45191 -0.020600 -0.027177 -0.044550 5.80672 3.57953 3.47663 0.043348 -0.015573 -0.030001 5.83939 4.12208 10.79654 -0.283575 0.855465 -0.249535 8.24510 3.37049 5.37307 0.016913 0.061490 -0.101242 8.16545 3.44450 12.55419 0.015703 -0.020899 0.001509 6.15272 6.59847 9.01979 -0.058956 -0.079406 0.097255 8.52731 5.87548 7.14392 0.061516 0.014985 0.004917 7.99804 6.39854 15.23013 0.054008 -0.041369 -0.113710 5.87792 8.45681 3.45466 0.041703 -0.007176 -0.020275 5.74215 8.99612 10.84903 0.338529 -0.644609 0.540752 8.34349 8.26946 5.30158 -0.000939 0.011193 -0.124374 8.19917 8.35281 12.75547 -0.001732 -0.035487 -0.015651 9.41288 3.76932 15.24581 0.046259 0.019293 0.044660 5.27765 2.07676 15.18928 -0.038121 -0.107658 -0.071711 5.60485 4.94298 16.28722 -0.036231 0.016436 -0.198261 0.68906 0.15158 2.41805 -0.010512 -0.018758 0.026485 0.78567 0.28331 10.26951 -0.099265 -0.031268 0.019050 2.92915 2.34931 6.28508 0.005219 0.003303 0.043700 2.93261 1.81513 12.92868 -0.066033 -0.045130 -0.037502 1.49618 2.62137 2.51760 0.004452 0.040160 0.016897 1.51343 2.69829 9.71899 -0.027963 -0.155516 -0.054930 4.06631 4.77389 6.27283 0.021672 -0.067184 -0.000951 3.50626 4.24205 13.94765 -0.033419 -0.086472 -0.129828 4.52441 3.01355 4.30959 0.028772 -0.022254 0.020821 4.36128 3.65678 11.25752 -0.497067 -0.649524 1.222349 2.16173 4.24702 4.55125 -0.036012 0.020276 0.027862 1.92893 3.96584 12.03223 -0.012848 0.002110 -0.036129 2.59657 0.68791 8.34404 0.014818 -0.004028 -0.002545 1.45970 0.69498 14.91972 -0.026373 -0.017650 -0.034051 0.12807 1.41329 7.87155 -0.026033 0.025673 -0.007194 8.72437 2.25571 15.43034 0.018399 0.031227 0.031578 0.48642 5.07362 2.56712 -0.004460 -0.018706 0.030488 0.68239 5.13945 10.10047 -0.273985 0.148885 -0.445323 2.99592 7.23511 6.28094 -0.014138 0.044774 0.001195 3.76771 6.71067 13.28637 0.022615 0.046490 -0.082956 1.60715 7.43449 2.49554 0.003308 0.004337 0.028048 1.39514 7.58721 9.65202 -0.051751 0.126657 0.002895 4.10124 9.67208 6.28252 0.020203 -0.021798 0.032820 3.66040 9.19969 13.84968 -0.008622 0.016285 -0.018431 4.63566 7.89038 4.34491 0.009871 0.003182 0.040472 4.27747 8.48321 11.32740 0.148411 -0.109784 0.019228 2.26703 9.11407 4.49902 -0.012995 0.024699 0.041648 1.82767 8.38106 12.16859 -0.024703 -0.086160 -0.040970 2.69151 5.62938 8.39388 0.059858 0.018641 -0.059044 0.27148 6.26216 7.65740 -0.009854 0.060244 -0.070105 9.01306 5.24030 15.91963 -0.041363 0.065326 -0.013511 5.42859 9.62889 2.44543 0.011633 -0.014130 0.019575 5.59987 0.78541 10.34024 0.070213 -0.053526 0.246343 7.95691 1.90265 6.00586 -0.025701 0.019657 0.049723 7.65034 1.95949 13.02682 0.029290 0.027966 0.034373 6.33020 2.31104 2.53359 -0.014684 0.026398 0.014667 6.41125 3.16724 9.60722 0.081990 -0.050557 0.202356 8.55761 4.33848 6.64003 -0.012076 -0.084918 -0.024170 8.99164 4.17907 13.72425 0.048245 0.003659 -0.016765 9.49345 3.21236 4.35201 0.046316 -0.033017 0.010931 9.21417 3.18482 11.40914 1.109483 -0.316213 -1.730560 6.97112 3.95283 4.55476 -0.038366 0.012937 0.023287 6.87360 4.24644 12.04927 0.005082 0.021976 0.005361 7.38561 0.95345 8.42688 -0.091615 0.026979 0.089690 6.50837 0.95108 15.24399 -0.064014 -0.027078 -0.055715 4.94423 1.81539 7.91366 0.080307 0.017295 0.095829 3.82124 1.43552 15.50376 0.121292 0.087293 -0.070856 5.39188 4.76836 2.47371 -0.006833 -0.005787 -0.001661 5.71996 5.64559 10.25988 -0.198494 0.058983 -0.329478 8.04192 6.78240 5.88734 -0.032860 0.036843 0.012719 8.20408 7.01027 13.70187 0.076666 -0.049797 0.120921 6.37031 7.17392 2.51569 0.011637 0.020982 0.020606 6.31022 8.09821 9.62411 -0.004776 0.125011 -0.044157 8.65981 9.20799 6.59356 0.012754 -0.018682 0.031549 8.64095 9.54110 13.90867 0.033221 0.049308 -0.000404 9.59077 8.13619 4.28109 0.058160 -0.028072 0.028336 9.11864 8.07752 11.38299 -0.647987 0.496680 1.592828 7.07350 8.86620 4.48648 -0.047860 0.038933 0.008711 6.74946 8.83456 12.16142 0.055577 -0.000635 0.038718 7.55532 6.06459 8.42570 -0.024318 -0.007361 0.005424 6.57760 5.60668 15.15861 0.106209 -0.119960 -0.174511 5.06044 6.64361 7.82687 0.012827 0.021621 -0.036395 4.18014 5.69338 15.92320 0.010466 0.009026 0.031764 5.49647 3.32005 16.18594 0.202362 0.001104 -0.075539 5.27008 2.58661 13.61648 -0.026974 -0.150097 0.005530 8.07541 7.57708 16.36502 -0.029064 -0.107271 -0.063949 1.18983 3.56059 15.76481 0.030294 -0.023848 -0.023061 1.79215 6.30543 14.83296 0.010508 0.062196 0.035923 6.22742 5.14074 17.80062 -0.216967 0.292351 -0.125845 3.92398 6.46190 18.52542 -0.354997 0.282021 0.495462 0.99677 1.09538 2.51430 0.003590 -0.015726 -0.014804 1.93781 2.90544 1.70088 0.007798 -0.015695 -0.007171 0.92650 5.96792 2.56807 0.010510 0.010974 -0.012979 2.03831 7.68318 1.66149 0.000792 -0.016543 0.001308 5.76374 0.82128 2.53251 0.003582 -0.014937 -0.029399 6.70644 2.57656 1.67841 0.000258 -0.012021 0.000188 5.76637 5.69054 2.53888 0.013915 0.018097 -0.013071 6.75992 7.42664 1.66255 0.004021 -0.020146 0.001548 6.00269 2.20074 13.08673 0.005899 -0.030918 -0.067792 0.77807 0.13344 14.50293 -0.051070 -0.030137 -0.007055 7.49222 8.34983 16.28067 -0.002186 -0.015555 -0.006931 1.45613 2.61922 15.81111 0.018431 -0.008452 0.000703 1.22553 5.95411 15.54120 0.160645 -0.063745 0.169938 7.19807 5.20437 17.86131 -0.115844 0.112460 0.021455 4.77615 6.02647 18.70573 0.030315 0.069002 0.011918 3.85024 6.45583 17.55279 -0.095553 0.034393 0.133654 ----------------------------------------------------------------------------------- total drift: 0.029328 0.083351 -0.009008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7989902907 eV energy without entropy= -846.8105861532 energy(sigma->0) = -846.80285558 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.506 2.127 4 0.627 0.982 0.503 2.113 5 0.624 0.995 0.528 2.147 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.964 0.490 2.075 11 0.627 0.983 0.505 2.115 12 0.619 0.978 0.512 2.109 13 0.619 0.975 0.508 2.102 14 0.621 0.978 0.509 2.107 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.032 0.558 2.227 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.942 0.466 2.027 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.945 29 0.624 0.959 0.476 2.059 30 0.629 0.981 0.497 2.107 31 0.623 0.965 0.487 2.075 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 4.228 35 1.236 2.980 0.006 4.222 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 1.236 3.003 0.006 4.245 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 1.237 3.004 0.006 4.248 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 2.961 0.006 4.203 48 1.239 2.971 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.234 2.985 0.005 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.239 56 1.235 2.991 0.006 4.231 57 1.233 2.997 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.232 2.988 0.005 4.226 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.946 0.006 4.194 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 1.243 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 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.245 2.969 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 1.230 2.974 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.987 0.006 4.234 93 1.231 3.007 0.005 4.242 94 1.236 2.972 0.006 4.213 95 1.234 2.999 0.005 4.238 96 1.245 2.983 0.010 4.239 97 1.243 2.954 0.011 4.208 98 1.246 2.958 0.011 4.215 99 1.240 2.969 0.010 4.219 100 1.240 2.962 0.010 4.212 101 1.247 2.946 0.015 4.208 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 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 0.155 0.006 0.000 0.162 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.34 16.12 363.59 total amount of memory used by VASP MPI-rank0 426150. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12084. 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): 1046.276 User time (sec): 853.360 System time (sec): 192.916 Elapsed time (sec): 1047.062 Maximum memory used (kb): 943376. Average memory used (kb): N/A Minor page faults: 312681 Major page faults: 0 Voluntary context switches: 23565