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 11:56:37 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.657 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 94 1.65 100 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 0.98 31 1.65 101 0.403 0.663 0.791- 117 0.97 116 0.97 102 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 0.98 116 0.490 0.619 0.798- 101 0.97 117 0.395 0.663 0.749- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.301297290 0.086944240 0.608206560 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344805400 0.345906500 0.536418990 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336876840 0.588715050 0.619711320 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346702190 0.836661530 0.539566810 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813902210 0.122432900 0.616879980 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837980780 0.353506300 0.535866730 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.820779100 0.656634660 0.650101530 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841427210 0.857201270 0.544468080 0.966002570 0.386839160 0.650753160 0.541632850 0.213071910 0.648333220 0.574806970 0.507404570 0.695157410 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.300923960 0.186284250 0.551845600 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359794160 0.435370270 0.595327090 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197955820 0.406996830 0.513591240 0.266469850 0.070596270 0.356161400 0.149776690 0.071317920 0.636843810 0.013143400 0.145037230 0.335993460 0.895336100 0.231483360 0.658646930 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.386668740 0.688669760 0.567084690 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375652540 0.944100140 0.591162200 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187563880 0.860025120 0.519407080 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.924975490 0.537799450 0.679530430 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785103250 0.201117510 0.556043600 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922777780 0.428849920 0.585806380 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705387470 0.435793160 0.514319040 0.757940430 0.097847130 0.359697430 0.667906990 0.097582030 0.650674220 0.507396410 0.186302410 0.337791170 0.392142920 0.147350860 0.661761940 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.841971590 0.719417760 0.584863880 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886768640 0.979130150 0.593684720 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692644710 0.906643680 0.519104450 0.775356140 0.622372230 0.359647080 0.675067780 0.575329970 0.646974330 0.519321740 0.681792840 0.334086530 0.429026040 0.584321630 0.679647120 0.564222850 0.340668170 0.690892820 0.540827300 0.265387850 0.581200660 0.828725990 0.777560340 0.698519630 0.122114360 0.365392370 0.672912710 0.183770540 0.647181100 0.633108800 0.639102940 0.527644040 0.759862670 0.402646230 0.663111040 0.790702040 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 0.616021630 0.225823930 0.558586020 0.079824860 0.013674390 0.619047420 0.768886500 0.856866300 0.694930760 0.149439150 0.268795830 0.674890510 0.125872410 0.610974450 0.663422780 0.738838260 0.534164700 0.762465670 0.490098790 0.618584660 0.798485460 0.395072980 0.662510240 0.749363420 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 0.30129729 0.08694424 0.60820656 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34480540 0.34590650 0.53641899 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33687684 0.58871505 0.61971132 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34670219 0.83666153 0.53956681 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81390221 0.12243290 0.61687998 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83798078 0.35350630 0.53586673 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82077910 0.65663466 0.65010153 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84142721 0.85720127 0.54446808 0.96600257 0.38683916 0.65075316 0.54163285 0.21307191 0.64833322 0.57480697 0.50740457 0.69515741 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30092396 0.18628425 0.55184560 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35979416 0.43537027 0.59532709 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19795582 0.40699683 0.51359124 0.26646985 0.07059627 0.35616140 0.14977669 0.07131792 0.63684381 0.01314340 0.14503723 0.33599346 0.89533610 0.23148336 0.65864693 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38666874 0.68866976 0.56708469 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37565254 0.94410014 0.59116220 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18756388 0.86002512 0.51940708 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92497549 0.53779945 0.67953043 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78510325 0.20111751 0.55604360 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92277778 0.42884992 0.58580638 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70538747 0.43579316 0.51431904 0.75794043 0.09784713 0.35969743 0.66790699 0.09758203 0.65067422 0.50739641 0.18630241 0.33779117 0.39214292 0.14735086 0.66176194 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84197159 0.71941776 0.58486388 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88676864 0.97913015 0.59368472 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69264471 0.90664368 0.51910445 0.77535614 0.62237223 0.35964708 0.67506778 0.57532997 0.64697433 0.51932174 0.68179284 0.33408653 0.42902604 0.58432163 0.67964712 0.56422285 0.34066817 0.69089282 0.54082730 0.26538785 0.58120066 0.82872599 0.77756034 0.69851963 0.12211436 0.36539237 0.67291271 0.18377054 0.64718110 0.63310880 0.63910294 0.52764404 0.75986267 0.40264623 0.66311104 0.79070204 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 0.61602163 0.22582393 0.55858602 0.07982486 0.01367439 0.61904742 0.76888650 0.85686630 0.69493076 0.14943915 0.26879583 0.67489051 0.12587241 0.61097445 0.66342278 0.73883826 0.53416470 0.76246567 0.49009879 0.61858466 0.79848546 0.39507298 0.66251024 0.74936342 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.93593721 0.84721250 14.24886866 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35989416 3.37062363 12.56705244 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28263573 5.73662784 14.51839850 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37837708 8.15269768 12.64079856 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93092358 1.19302536 14.45206677 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16555287 3.44467851 12.55411427 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.99793420 6.39845825 15.23037061 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19913599 8.35284348 12.75562395 9.41303816 3.76948456 15.24563679 5.27784381 2.07624087 15.18894321 5.60110305 4.94431250 16.28592535 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93229936 1.81521334 12.92846213 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.50594943 4.24238723 13.94713256 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92894486 3.96590735 12.03225122 2.59656749 0.68791265 8.34403531 1.45947200 0.69494463 14.91977299 0.12807350 1.41328918 7.87154726 8.72444147 2.25564793 15.43056951 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.76782394 6.71061852 13.28547865 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66047856 9.19961388 13.84955885 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82768247 8.38035998 12.16850286 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01325717 5.24048994 15.91982146 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65029730 1.95975338 13.02681153 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.99184198 4.17885085 13.72408441 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87352123 4.24650800 12.04930189 7.38561409 0.95345375 8.42687629 6.50829944 0.95087053 15.24378741 4.94423299 1.81539030 7.91366344 3.82116610 1.43583393 15.50354697 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.20444060 7.01023687 13.70200382 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64095739 9.54095750 13.90865564 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74935170 8.83462614 12.16141294 7.55531834 6.06459417 8.42569670 6.57807647 5.60619933 15.15710757 5.06043722 6.64360761 7.82687232 4.18056702 5.69381695 15.92255524 5.49796800 3.31957966 16.18601590 5.26999428 2.58602413 13.61618308 8.07537124 7.57679677 16.36469437 1.18992140 3.56050018 15.76478364 1.79071895 6.30633974 14.83227037 6.22762356 5.14153237 17.80181948 3.92351371 6.46156617 18.52431437 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 6.00271189 2.20050064 13.08637453 0.77783898 0.13324763 14.50284486 7.49227610 8.34957942 16.28061547 1.45618290 2.61923258 15.81111890 1.22654104 5.95353055 15.54245659 7.19947643 5.20507177 17.86280173 4.77567944 6.02768687 18.70666184 3.84971754 6.45571178 17.55584641 -------------------------------------------------------------------------------------------------------- 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 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. 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) : 0.4235998E+04 (-0.2386727E+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 = 46041.26310510 -Hartree energ DENC = -76144.69911178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14487899 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01861878 eigenvalues EBANDS = -1933.78916543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.99824206 eV energy without entropy = 4235.97962328 energy(sigma->0) = 4235.99203580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4666161E+04 (-0.4566694E+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 = 46041.26310510 -Hartree energ DENC = -76144.69911178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14487899 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02400039 eigenvalues EBANDS = -6599.95590343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.16311433 eV energy without entropy = -430.18711472 energy(sigma->0) = -430.17111446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129245E+03 (-0.5107120E+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 = 46041.26310510 -Hartree energ DENC = -76144.69911178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14487899 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01317980 eigenvalues EBANDS = -7112.86961362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.08764511 eV energy without entropy = -943.10082491 energy(sigma->0) = -943.09203838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1223312E+02 (-0.1218719E+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 = 46041.26310510 -Hartree energ DENC = -76144.69911178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14487899 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01295714 eigenvalues EBANDS = -7125.10251249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.32076664 eV energy without entropy = -955.33372378 energy(sigma->0) = -955.32508569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4023706E+00 (-0.4018425E+00) number of electron 559.9999808 magnetization augmentation part 51.8950492 magnetization Broyden mixing: rms(total) = 0.81258E+01 rms(broyden)= 0.81201E+01 rms(prec ) = 0.84373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -76144.69911178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14487899 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01290882 eigenvalues EBANDS = -7125.50483477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72313725 eV energy without entropy = -955.73604607 energy(sigma->0) = -955.72744019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081081E+03 (-0.4705657E+02) number of electron 559.9999846 magnetization augmentation part 42.2555139 magnetization Broyden mixing: rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01 rms(prec ) = 0.37976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77447.09625163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.08933895 PAW double counting = 45916.32259312 -45519.69930540 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5775.22331252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61506556 eV energy without entropy = -847.62666139 energy(sigma->0) = -847.61893084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4625423E+00 (-0.1450043E+01) number of electron 559.9999848 magnetization augmentation part 41.5727175 magnetization Broyden mixing: rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01 rms(prec ) = 0.14895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.2783 1.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77653.70560230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.25766590 PAW double counting = 65599.58522373 -65202.64301128 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.63867124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15252325 eV energy without entropy = -847.16411911 energy(sigma->0) = -847.15638854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3327992E+00 (-0.9703929E-01) number of electron 559.9999847 magnetization augmentation part 41.7875038 magnetization Broyden mixing: rms(total) = 0.59371E+00 rms(broyden)= 0.59370E+00 rms(prec ) = 0.61095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 1.0861 1.0861 2.4972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77748.43780099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.19665872 PAW double counting = 75621.19121724 -75224.30656386 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.45510712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81972406 eV energy without entropy = -846.83131992 energy(sigma->0) = -846.82358934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4531252E-01 (-0.4083899E-01) number of electron 559.9999848 magnetization augmentation part 41.7119096 magnetization Broyden mixing: rms(total) = 0.85474E-01 rms(broyden)= 0.85428E-01 rms(prec ) = 0.95998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 2.5212 1.0378 1.0378 1.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77870.65047537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10374493 PAW double counting = 83458.49001387 -83062.18536249 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.52420443 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77441154 eV energy without entropy = -846.78600740 energy(sigma->0) = -846.77827682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6787097E-02 (-0.7543314E-02) number of electron 559.9999848 magnetization augmentation part 41.6682518 magnetization Broyden mixing: rms(total) = 0.60088E-01 rms(broyden)= 0.60059E-01 rms(prec ) = 0.68122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.5536 1.6507 1.0261 1.0261 0.6392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77893.42441007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66657201 PAW double counting = 83038.46600091 -82642.12534411 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.35588933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78119863 eV energy without entropy = -846.79279449 energy(sigma->0) = -846.78506392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.8237478E-04 (-0.6718477E-03) number of electron 559.9999848 magnetization augmentation part 41.6820423 magnetization Broyden mixing: rms(total) = 0.34735E-01 rms(broyden)= 0.34732E-01 rms(prec ) = 0.43364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.5108 2.2056 1.0356 1.0356 1.0096 1.0096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77903.28025410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76204580 PAW double counting = 82833.78455056 -82437.36508489 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.67424558 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78111626 eV energy without entropy = -846.79271212 energy(sigma->0) = -846.78498155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1343019E-02 (-0.7082430E-03) number of electron 559.9999848 magnetization augmentation part 41.6822713 magnetization Broyden mixing: rms(total) = 0.12041E-01 rms(broyden)= 0.12029E-01 rms(prec ) = 0.21089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 2.9273 2.5229 1.1417 1.1417 0.9019 0.9166 0.9166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77919.54394717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90256515 PAW double counting = 82511.96353310 -82115.47939957 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5323.61708274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78245928 eV energy without entropy = -846.79405514 energy(sigma->0) = -846.78632457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3552897E-02 (-0.4459233E-03) number of electron 559.9999848 magnetization augmentation part 41.6875526 magnetization Broyden mixing: rms(total) = 0.13662E-01 rms(broyden)= 0.13656E-01 rms(prec ) = 0.17784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 3.1127 2.5430 1.1293 1.1293 1.1424 1.1424 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77931.77964625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97031518 PAW double counting = 82402.00315758 -82005.46801432 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5311.50369632 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78601218 eV energy without entropy = -846.79760804 energy(sigma->0) = -846.78987746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4308285E-02 (-0.3071435E-03) number of electron 559.9999848 magnetization augmentation part 41.6876752 magnetization Broyden mixing: rms(total) = 0.96185E-02 rms(broyden)= 0.96101E-02 rms(prec ) = 0.12441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5719 3.4327 2.4842 2.0077 1.1274 1.1274 1.0383 0.9119 1.0087 1.0087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77938.89743230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99424251 PAW double counting = 82448.87687862 -82052.33881835 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5304.41706288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79032046 eV energy without entropy = -846.80191632 energy(sigma->0) = -846.79418575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4594461E-02 (-0.1103892E-03) number of electron 559.9999848 magnetization augmentation part 41.6851118 magnetization Broyden mixing: rms(total) = 0.34246E-02 rms(broyden)= 0.34186E-02 rms(prec ) = 0.55160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6969 4.7240 2.7447 2.4999 1.0876 1.0876 1.0678 1.0678 0.9056 0.9056 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77946.56220739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02951272 PAW double counting = 82537.71330311 -82141.18362345 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5296.78377185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79491492 eV energy without entropy = -846.80651078 energy(sigma->0) = -846.79878021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2619651E-02 (-0.4637834E-04) number of electron 559.9999848 magnetization augmentation part 41.6839919 magnetization Broyden mixing: rms(total) = 0.37455E-02 rms(broyden)= 0.37441E-02 rms(prec ) = 0.44328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7176 5.3182 2.8334 2.4723 1.0463 1.0463 1.2483 1.0105 1.0105 1.1054 0.9281 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77951.18955308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03497686 PAW double counting = 82567.44625469 -82170.92097763 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5292.16010737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79753457 eV energy without entropy = -846.80913044 energy(sigma->0) = -846.80139986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1101712E-02 (-0.2319655E-04) number of electron 559.9999848 magnetization augmentation part 41.6839700 magnetization Broyden mixing: rms(total) = 0.26150E-02 rms(broyden)= 0.26131E-02 rms(prec ) = 0.30782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6966 5.5995 2.8171 2.4610 1.3808 1.0200 1.0200 1.1518 1.1518 1.0451 1.0451 0.8337 0.8337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77952.40639284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02963168 PAW double counting = 82550.97954437 -82154.45527366 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.93801779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79863629 eV energy without entropy = -846.81023215 energy(sigma->0) = -846.80250157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.6476320E-03 (-0.3165615E-05) number of electron 559.9999848 magnetization augmentation part 41.6843142 magnetization Broyden mixing: rms(total) = 0.14435E-02 rms(broyden)= 0.14432E-02 rms(prec ) = 0.18290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8440 6.7076 3.1209 2.4927 2.4927 0.9721 0.9721 1.1830 1.1830 1.0228 1.0228 0.9629 0.9629 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77953.04075045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02630297 PAW double counting = 82540.24754819 -82143.72343201 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.30082457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79928392 eV energy without entropy = -846.81087978 energy(sigma->0) = -846.80314920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5915694E-03 (-0.4221460E-05) number of electron 559.9999848 magnetization augmentation part 41.6846465 magnetization Broyden mixing: rms(total) = 0.70412E-03 rms(broyden)= 0.70328E-03 rms(prec ) = 0.87051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8449 7.0577 3.3916 2.5950 2.4774 0.9876 0.9876 1.1800 1.1800 1.0222 1.0222 1.0985 1.0985 0.8652 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77953.79920073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02362743 PAW double counting = 82533.23280436 -82136.70950055 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.53947794 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79987549 eV energy without entropy = -846.81147135 energy(sigma->0) = -846.80374077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.1101944E-03 (-0.3324964E-05) number of electron 559.9999848 magnetization augmentation part 41.6844054 magnetization Broyden mixing: rms(total) = 0.69053E-03 rms(broyden)= 0.68939E-03 rms(prec ) = 0.77330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8138 7.3309 3.5753 2.8045 2.4804 1.2262 1.2262 0.9808 0.9808 1.2333 0.9171 0.9171 1.0062 1.0062 0.8391 0.6833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77953.98380468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02612162 PAW double counting = 82534.91699034 -82138.39381939 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.35734552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79998568 eV energy without entropy = -846.81158154 energy(sigma->0) = -846.80385097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4355406E-04 (-0.3285862E-06) number of electron 559.9999848 magnetization augmentation part 41.6845258 magnetization Broyden mixing: rms(total) = 0.58842E-03 rms(broyden)= 0.58839E-03 rms(prec ) = 0.63786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 7.4068 3.7861 2.8157 2.4512 1.7650 0.9719 0.9719 1.1998 1.1998 0.9645 0.9645 1.0539 1.0539 0.8543 0.8588 0.8588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77954.04895309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02620290 PAW double counting = 82533.89641243 -82137.37216856 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.29339487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80002923 eV energy without entropy = -846.81162510 energy(sigma->0) = -846.80389452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2246298E-04 (-0.2361554E-06) number of electron 559.9999848 magnetization augmentation part 41.6845630 magnetization Broyden mixing: rms(total) = 0.26064E-03 rms(broyden)= 0.26050E-03 rms(prec ) = 0.29613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8850 7.6888 4.5773 2.9341 2.4943 2.2577 0.9846 0.9846 1.1485 1.1485 0.9783 0.9783 1.1088 1.0344 1.0344 1.0026 0.8448 0.8448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77954.10091182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02675248 PAW double counting = 82536.31716595 -82139.79229581 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.24263445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80005170 eV energy without entropy = -846.81164756 energy(sigma->0) = -846.80391699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9371426E-05 (-0.1546826E-06) number of electron 559.9999848 magnetization augmentation part 41.6845630 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46041.26310510 -Hartree energ DENC = -77954.16263388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02759200 PAW double counting = 82536.95150668 -82140.42638456 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.18201326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80006107 eV energy without entropy = -846.81165693 energy(sigma->0) = -846.80392636 -------------------------------------------------------------------------------------------------------- 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 -90.3471 2 -90.3210 3 -90.2433 4 -89.9578 5 -90.1226 6 -90.2333 7 -90.4584 8 -90.2122 9 -90.2624 10 -90.2779 11 -89.9299 12 -90.4893 13 -90.2204 14 -90.3963 15 -90.4809 16 -90.3034 17 -91.2379 18 -89.9714 19 -90.4288 20 -90.2050 21 -90.5184 22 -90.2684 23 -90.1930 24 -90.7464 25 -89.9501 26 -90.6054 27 -90.1986 28 -91.2348 29 -90.8523 30 -90.6474 31 -90.6270 32 -75.4413 33 -76.3706 34 -76.1686 35 -76.0508 36 -76.4546 37 -76.1641 38 -76.1600 39 -75.9708 40 -76.0687 41 -76.2850 42 -76.0782 43 -75.7714 44 -76.2233 45 -76.3613 46 -76.2265 47 -76.8197 48 -75.4698 49 -76.0229 50 -76.1193 51 -76.1848 52 -76.4219 53 -76.2316 54 -76.1758 55 -76.2247 56 -76.0563 57 -76.3598 58 -76.0577 59 -76.3785 60 -76.1469 61 -76.0969 62 -76.6032 63 -75.4701 64 -76.5341 65 -76.1502 66 -76.9797 67 -76.5064 68 -76.4593 69 -76.1348 70 -76.6750 71 -76.0800 72 -76.4203 73 -76.0644 74 -76.5939 75 -76.2979 76 -76.8199 77 -76.3126 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.029939 0.083461 0.026696 3.63426 1.19171 7.19257 -0.076276 -0.055335 -0.094286 2.93594 0.84721 14.24887 -0.022496 0.016206 0.013167 0.97123 3.85722 3.50329 -0.011433 -0.027624 -0.041643 0.90298 3.70573 10.83359 -0.004881 0.527101 -0.525320 3.41744 3.59745 5.35298 -0.004410 0.010419 -0.097502 3.35989 3.37062 12.56705 0.007115 0.003769 0.013693 1.24822 6.13428 8.94548 -0.099690 -0.198433 0.206210 3.69168 6.06675 7.18110 -0.035431 0.006059 0.020137 3.28264 5.73663 14.51840 -0.019628 0.100905 0.029254 1.09875 8.71490 3.43082 -0.002002 -0.012113 -0.056683 0.85291 8.51974 10.85694 0.519475 -0.281947 0.045117 3.49687 8.47842 5.34982 -0.013378 -0.034719 -0.102033 3.37838 8.15270 12.64080 0.018529 -0.054317 0.016540 6.08082 1.67149 9.05690 0.017576 -0.051994 -0.230457 8.46497 0.94761 7.21716 0.066028 -0.031029 -0.131683 7.93092 1.19303 14.45207 -0.016852 -0.026072 -0.051559 5.80672 3.57953 3.47663 0.043374 -0.015612 -0.030197 5.83939 4.12208 10.79654 -0.281004 0.856491 -0.249105 8.24510 3.37049 5.37307 0.016887 0.061548 -0.101381 8.16555 3.44468 12.55411 0.007642 -0.023290 0.003532 6.15272 6.59847 9.01979 -0.058780 -0.079651 0.097369 8.52731 5.87548 7.14392 0.061467 0.015019 0.004952 7.99793 6.39846 15.23037 0.050785 -0.055366 -0.121463 5.87792 8.45681 3.45466 0.041717 -0.007183 -0.020419 5.74215 8.99612 10.84903 0.341259 -0.643921 0.539856 8.34349 8.26946 5.30158 -0.000972 0.011129 -0.124492 8.19914 8.35284 12.75562 -0.001956 -0.043295 -0.016100 9.41304 3.76948 15.24564 0.035558 0.019861 0.053637 5.27784 2.07624 15.18894 -0.036138 -0.082041 -0.056464 5.60110 4.94431 16.28593 0.154238 -0.036769 -0.122602 0.68906 0.15158 2.41805 -0.010511 -0.018802 0.026468 0.78567 0.28331 10.26951 -0.098198 -0.031466 0.019998 2.92915 2.34931 6.28508 0.005181 0.003202 0.043770 2.93230 1.81521 12.92846 -0.066870 -0.053853 -0.032995 1.49618 2.62137 2.51760 0.004436 0.040168 0.016880 1.51343 2.69829 9.71899 -0.027583 -0.155594 -0.054723 4.06631 4.77389 6.27283 0.021640 -0.067211 -0.000973 3.50595 4.24239 13.94713 -0.033013 -0.084246 -0.123900 4.52441 3.01355 4.30959 0.028697 -0.022272 0.020846 4.36128 3.65678 11.25752 -0.495511 -0.649770 1.217807 2.16173 4.24702 4.55125 -0.035996 0.020245 0.027869 1.92894 3.96591 12.03225 -0.015504 0.001931 -0.039786 2.59657 0.68791 8.34404 0.014719 -0.004041 -0.002352 1.45947 0.69494 14.91977 -0.025200 -0.021805 -0.039423 0.12807 1.41329 7.87155 -0.025816 0.025658 -0.006969 8.72444 2.25565 15.43057 0.020038 0.033555 0.027893 0.48642 5.07362 2.56712 -0.004455 -0.018717 0.030467 0.68239 5.13945 10.10047 -0.273816 0.148676 -0.445461 2.99592 7.23511 6.28094 -0.014159 0.044769 0.001166 3.76782 6.71062 13.28548 0.015778 0.049724 -0.076366 1.60715 7.43449 2.49554 0.003304 0.004331 0.027998 1.39514 7.58721 9.65202 -0.051541 0.126772 0.002063 4.10124 9.67208 6.28252 0.020156 -0.021736 0.032876 3.66048 9.19961 13.84956 -0.011166 0.022647 -0.014873 4.63566 7.89038 4.34491 0.009813 0.003181 0.040470 4.27747 8.48321 11.32740 0.152432 -0.105797 0.010780 2.26703 9.11407 4.49902 -0.012978 0.024684 0.041648 1.82768 8.38036 12.16850 -0.029225 -0.080720 -0.042165 2.69151 5.62938 8.39388 0.059910 0.018554 -0.059092 0.27148 6.26216 7.65740 -0.009858 0.060179 -0.070201 9.01326 5.24049 15.91982 -0.036068 0.057324 -0.018040 5.42859 9.62889 2.44543 0.011597 -0.014181 0.019555 5.59987 0.78541 10.34024 0.069552 -0.053391 0.246051 7.95691 1.90265 6.00586 -0.025691 0.019604 0.049734 7.65030 1.95975 13.02681 0.030656 0.022504 0.039869 6.33020 2.31104 2.53359 -0.014725 0.026412 0.014673 6.41125 3.16724 9.60722 0.081605 -0.050711 0.202266 8.55761 4.33848 6.64003 -0.012089 -0.084972 -0.024230 8.99184 4.17885 13.72408 0.052622 0.007528 -0.013649 9.49345 3.21236 4.35201 0.046285 -0.033043 0.010922 9.21417 3.18482 11.40914 1.112617 -0.316381 -1.734933 6.97112 3.95283 4.55476 -0.038368 0.012912 0.023283 6.87352 4.24651 12.04930 0.006395 0.021144 0.004465 7.38561 0.95345 8.42688 -0.091665 0.026997 0.089629 6.50830 0.95087 15.24379 -0.059298 -0.034439 -0.055936 4.94423 1.81539 7.91366 0.080179 0.017281 0.095799 3.82117 1.43583 15.50355 0.116076 0.082615 -0.072297 5.39188 4.76836 2.47371 -0.006875 -0.005796 -0.001678 5.71996 5.64559 10.25988 -0.199138 0.058914 -0.329967 8.04192 6.78240 5.88734 -0.032875 0.036849 0.012655 8.20444 7.01024 13.70200 0.077646 -0.044756 0.115986 6.37031 7.17392 2.51569 0.011597 0.020997 0.020577 6.31022 8.09821 9.62411 -0.005427 0.125040 -0.044147 8.65981 9.20799 6.59356 0.012761 -0.018617 0.031545 8.64096 9.54096 13.90866 0.032044 0.057826 0.002381 9.59077 8.13619 4.28109 0.058140 -0.028080 0.028307 9.11864 8.07752 11.38299 -0.648164 0.498211 1.593035 7.07350 8.86620 4.48648 -0.047867 0.038919 0.008693 6.74935 8.83463 12.16141 0.057913 -0.001497 0.039982 7.55532 6.06459 8.42570 -0.024366 -0.007373 0.005283 6.57808 5.60620 15.15711 0.064130 -0.135299 -0.139438 5.06044 6.64361 7.82687 0.012710 0.021637 -0.036521 4.18057 5.69382 15.92256 -0.083933 0.043569 -0.005920 5.49797 3.31958 16.18602 0.187909 0.026848 -0.083767 5.26999 2.58602 13.61618 -0.032847 -0.148144 0.003397 8.07537 7.57680 16.36469 -0.028251 -0.095854 -0.052405 1.18992 3.56050 15.76478 0.031652 -0.017661 -0.023982 1.79072 6.30634 14.83227 0.014766 0.044369 0.056244 6.22762 5.14153 17.80182 -0.213706 0.291211 -0.195004 3.92351 6.46157 18.52431 -0.356987 0.288784 0.686625 0.99677 1.09538 2.51430 0.003564 -0.015728 -0.014877 1.93781 2.90544 1.70088 0.007763 -0.015718 -0.007238 0.92650 5.96792 2.56807 0.010475 0.010944 -0.013039 2.03831 7.68318 1.66149 0.000753 -0.016550 0.001272 5.76374 0.82128 2.53251 0.003574 -0.014919 -0.029474 6.70644 2.57656 1.67841 0.000243 -0.012038 0.000085 5.76637 5.69054 2.53888 0.013902 0.018074 -0.013136 6.75992 7.42664 1.66255 0.004016 -0.020167 0.001480 6.00271 2.20050 13.08637 0.007767 -0.030676 -0.068444 0.77784 0.13325 14.50284 -0.047387 -0.026456 -0.004263 7.49228 8.34958 16.28062 -0.002927 -0.014344 -0.006767 1.45618 2.61923 15.81112 0.019410 -0.012916 0.000913 1.22654 5.95353 15.54246 0.166057 -0.052744 0.152289 7.19948 5.20507 17.86280 -0.176503 0.105843 0.001942 4.77568 6.02769 18.70666 0.044651 0.061475 0.007843 3.84972 6.45571 17.55585 -0.106834 0.035118 -0.054126 ----------------------------------------------------------------------------------- total drift: 0.031769 0.084861 -0.002259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8000610693 eV energy without entropy= -846.8116569321 energy(sigma->0) = -846.80392636 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.989 0.505 2.126 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 0.963 0.490 2.073 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 2.108 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 2.050 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 1.033 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 2.028 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 0.964 0.485 2.071 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 2.989 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 1.242 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 2.997 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 4.204 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 4.233 93 1.231 3.007 0.005 4.242 94 1.236 2.973 0.006 4.214 95 1.234 2.998 0.005 4.237 96 1.245 2.984 0.010 4.239 97 1.243 2.955 0.011 4.208 98 1.246 2.959 0.011 4.215 99 1.240 2.968 0.010 4.218 100 1.240 2.960 0.010 4.210 101 1.247 2.949 0.015 4.211 102 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 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 108.13 239.34 16.12 363.58 total amount of memory used by VASP MPI-rank0 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. 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): 1063.834 User time (sec): 875.262 System time (sec): 188.572 Elapsed time (sec): 1064.732 Maximum memory used (kb): 947708. Average memory used (kb): N/A Minor page faults: 311350 Major page faults: 0 Voluntary context switches: 22867