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 05:30:50 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 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.346 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 0.336 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.69 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.838 0.539- 55 1.62 57 1.63 51 1.63 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 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 0.819 0.657 0.650- 92 1.62 97 1.63 82 1.65 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.71 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.575 0.508 0.697- 95 1.63 92 1.63 94 1.65 100 1.68 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 0.187 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 0.358 0.436 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.071 0.637- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.381 0.688 0.566- 14 1.63 10 1.65 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.376 0.944 0.591- 3 1.62 14 1.62 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 0.186 0.863 0.520- 14 1.63 12 1.63 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.923 0.538 0.679- 29 1.67 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.201 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 0.922 0.428 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.098 0.651- 17 1.65 30 1.66 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.149 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 0.838 0.719 0.585- 28 1.64 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.978 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 1.68 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.673 0.579 0.649- 24 1.62 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.585 0.681- 31 1.65 10 1.69 95 0.563 0.342 0.691- 30 1.61 31 1.63 96 0.541 0.267 0.582- 110 0.98 30 1.65 97 0.828 0.778 0.698- 112 0.97 24 1.63 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.179 0.644 0.630- 114 0.97 10 1.63 100 0.647 0.517 0.762- 115 0.98 31 1.68 101 0.398 0.667 0.790- 116 0.95 117 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 0.615 0.227 0.559- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.122 0.612 0.662- 99 0.97 115 0.747 0.530 0.765- 100 0.98 116 0.482 0.619 0.795- 101 0.95 117 0.391 0.669 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 0.302437120 0.087689910 0.608619000 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344426300 0.346363030 0.536422540 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.335742680 0.589323850 0.619788850 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.345305340 0.838033150 0.539311140 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813453340 0.121532160 0.616793910 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837815330 0.352843450 0.535820690 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.819181940 0.656916280 0.650474830 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840892460 0.856003170 0.544524180 0.965754540 0.386932930 0.650775340 0.542345140 0.214540590 0.649053550 0.574608640 0.508355460 0.697110850 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.301302570 0.186501850 0.551966650 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358434490 0.435957230 0.595227510 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197541580 0.406822760 0.513597100 0.266469850 0.070596270 0.356161400 0.150805440 0.071066100 0.637307190 0.013143400 0.145037230 0.335993460 0.896069780 0.230567970 0.658419000 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.381024890 0.687713770 0.565588670 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375683220 0.944125220 0.591295700 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186430550 0.863285630 0.519592490 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.923047450 0.538027250 0.679412670 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784814960 0.200579300 0.555990320 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.921888790 0.428474480 0.585881800 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705199480 0.435726530 0.514454150 0.757940430 0.097847130 0.359697430 0.667262800 0.098164880 0.650768490 0.507396410 0.186302410 0.337791170 0.393413990 0.148657320 0.661994760 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.838279960 0.718593050 0.585271780 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886958670 0.978362310 0.593507190 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692491780 0.906556920 0.519205400 0.775356140 0.622372230 0.359647080 0.672852840 0.578679980 0.648967890 0.519321740 0.681792840 0.334086530 0.428904560 0.585144130 0.680657450 0.562805570 0.342235760 0.691495290 0.541341940 0.266594060 0.582249810 0.828437570 0.777900030 0.698403000 0.121610810 0.365858740 0.673260640 0.179412330 0.644176780 0.630342870 0.646862400 0.517282950 0.761914890 0.397778230 0.666879550 0.790413690 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 0.615224570 0.226731470 0.559169050 0.080950700 0.013681810 0.619154520 0.768283580 0.856786520 0.694809930 0.149271300 0.269403160 0.675091420 0.122233170 0.612389520 0.661831650 0.746827530 0.529884770 0.765225480 0.482353920 0.618891800 0.795405450 0.391369340 0.668778100 0.749285430 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 0.30243712 0.08768991 0.60861900 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34442630 0.34636303 0.53642254 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33574268 0.58932385 0.61978885 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34530534 0.83803315 0.53931114 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81345334 0.12153216 0.61679391 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83781533 0.35284345 0.53582069 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81918194 0.65691628 0.65047483 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84089246 0.85600317 0.54452418 0.96575454 0.38693293 0.65077534 0.54234514 0.21454059 0.64905355 0.57460864 0.50835546 0.69711085 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30130257 0.18650185 0.55196665 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35843449 0.43595723 0.59522751 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19754158 0.40682276 0.51359710 0.26646985 0.07059627 0.35616140 0.15080544 0.07106610 0.63730719 0.01314340 0.14503723 0.33599346 0.89606978 0.23056797 0.65841900 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38102489 0.68771377 0.56558867 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37568322 0.94412522 0.59129570 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18643055 0.86328563 0.51959249 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92304745 0.53802725 0.67941267 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78481496 0.20057930 0.55599032 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92188879 0.42847448 0.58588180 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70519948 0.43572653 0.51445415 0.75794043 0.09784713 0.35969743 0.66726280 0.09816488 0.65076849 0.50739641 0.18630241 0.33779117 0.39341399 0.14865732 0.66199476 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83827996 0.71859305 0.58527178 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88695867 0.97836231 0.59350719 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69249178 0.90655692 0.51920540 0.77535614 0.62237223 0.35964708 0.67285284 0.57867998 0.64896789 0.51932174 0.68179284 0.33408653 0.42890456 0.58514413 0.68065745 0.56280557 0.34223576 0.69149529 0.54134194 0.26659406 0.58224981 0.82843757 0.77790003 0.69840300 0.12161081 0.36585874 0.67326064 0.17941233 0.64417678 0.63034287 0.64686240 0.51728295 0.76191489 0.39777823 0.66687955 0.79041369 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 0.61522457 0.22673147 0.55916905 0.08095070 0.01368181 0.61915452 0.76828358 0.85678652 0.69480993 0.14927130 0.26940316 0.67509142 0.12223317 0.61238952 0.66183165 0.74682753 0.52988477 0.76522548 0.48235392 0.61889180 0.79540545 0.39136934 0.66877810 0.74928543 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.94704408 0.85447854 14.25853117 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35620008 3.37507220 12.56713561 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27158411 5.74256018 14.52021485 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.36476573 8.16606318 12.63480881 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.92654965 1.18424826 14.45005035 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16394068 3.43821949 12.55303566 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.98237096 6.40120245 15.23911617 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19392522 8.34116881 12.75693824 9.41062128 3.77039829 15.24615642 5.28478459 2.09055216 15.20581887 5.59917046 4.95357828 16.33168992 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.93598866 1.81733371 12.93129805 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49270037 4.24810676 13.94479963 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92490837 3.96421116 12.03238851 2.59656749 0.68791265 8.34403531 1.46949647 0.69249082 14.93062891 0.12807350 1.41328918 7.87154726 8.73159068 2.24672808 15.42522964 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.71282846 6.70130304 13.25043037 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66077751 9.19985826 13.85268644 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81663894 8.41213143 12.17284659 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.99446973 5.24270969 15.91706262 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64748811 1.95450888 13.02556330 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.98317937 4.17519244 13.72585133 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87168940 4.24585874 12.05246720 7.38561409 0.95345375 8.42687629 6.50202225 0.95655000 15.24599594 4.94423299 1.81539030 7.91366344 3.83355181 1.44856450 15.50900140 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.16846818 7.00220063 13.71155997 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64280911 9.53347542 13.90449653 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74786150 8.83378073 12.16377797 7.55531834 6.06459417 8.42569670 6.55649339 5.63884290 15.20381206 5.06043722 6.64360761 7.82687232 4.17938328 5.70183165 15.94622493 5.48415757 3.33485476 16.20013038 5.27500909 2.59777783 13.64076223 8.07256078 7.58010682 16.36196200 1.18501465 3.56504464 15.77293483 1.74825116 6.27706468 14.76747105 6.30323422 5.04057060 17.84989823 3.87607836 6.49828774 18.51755900 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 5.99494508 2.20934400 13.10003357 0.78880953 0.13331993 14.50535397 7.48640105 8.34880202 16.27778470 1.45454731 2.62515060 15.81582576 1.19107912 5.96731945 15.50518011 7.27732644 5.16336676 17.92745767 4.70021095 6.03067974 18.63450435 3.81362809 6.51678782 17.55401928 -------------------------------------------------------------------------------------------------------- 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 426162. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12096. 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 1356 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) : 0.4234476E+04 (-0.2386624E+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 = 45917.91195874 -Hartree energ DENC = -76021.98784089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03397926 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01875071 eigenvalues EBANDS = -1934.56080780 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.47595642 eV energy without entropy = 4234.45720571 energy(sigma->0) = 4234.46970618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4662639E+04 (-0.4564169E+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 = 45917.91195874 -Hartree energ DENC = -76021.98784089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03397926 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01709118 eigenvalues EBANDS = -6597.19854605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.16344136 eV energy without entropy = -428.18053254 energy(sigma->0) = -428.16913842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147151E+03 (-0.5124747E+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 = 45917.91195874 -Hartree energ DENC = -76021.98784089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03397926 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02863854 eigenvalues EBANDS = -7111.92517741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.87852536 eV energy without entropy = -942.90716389 energy(sigma->0) = -942.88807154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1233600E+02 (-0.1228932E+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 = 45917.91195874 -Hartree energ DENC = -76021.98784089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03397926 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02724516 eigenvalues EBANDS = -7124.25978510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21452642 eV energy without entropy = -955.24177159 energy(sigma->0) = -955.22360815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4076029E+00 (-0.4070743E+00) number of electron 559.9999819 magnetization augmentation part 51.9032756 magnetization Broyden mixing: rms(total) = 0.81262E+01 rms(broyden)= 0.81205E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -76021.98784089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03397926 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02675745 eigenvalues EBANDS = -7124.66690026 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.62212930 eV energy without entropy = -955.64888675 energy(sigma->0) = -955.63104845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082132E+03 (-0.4709991E+02) number of electron 559.9999852 magnetization augmentation part 42.2585256 magnetization Broyden mixing: rms(total) = 0.37654E+01 rms(broyden)= 0.37631E+01 rms(prec ) = 0.37981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77327.63385179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.01204685 PAW double counting = 45905.80004509 -45509.18078514 entropy T*S EENTRO = 0.01166321 eigenvalues EBANDS = -5771.04718742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.40893947 eV energy without entropy = -847.42060267 energy(sigma->0) = -847.41282720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4897183E+00 (-0.1446692E+01) number of electron 559.9999853 magnetization augmentation part 41.5758740 magnetization Broyden mixing: rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01 rms(prec ) = 0.14898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.2777 1.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77534.10913188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.16198507 PAW double counting = 65561.24230025 -65164.30281868 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5575.55228155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91922120 eV energy without entropy = -846.93081707 energy(sigma->0) = -846.92308649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3301175E+00 (-0.9772178E-01) number of electron 559.9999853 magnetization augmentation part 41.7893373 magnetization Broyden mixing: rms(total) = 0.59460E+00 rms(broyden)= 0.59458E+00 rms(prec ) = 0.61176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 1.0873 1.0873 2.5041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77629.29121105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.11934161 PAW double counting = 75585.07906482 -75188.19067696 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5483.94634767 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58910366 eV energy without entropy = -846.60069952 energy(sigma->0) = -846.59296895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4318229E-01 (-0.4105712E-01) number of electron 559.9999853 magnetization augmentation part 41.7143076 magnetization Broyden mixing: rms(total) = 0.86016E-01 rms(broyden)= 0.85972E-01 rms(prec ) = 0.96172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 2.5181 1.0365 1.0365 1.3960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77752.03522610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03978214 PAW double counting = 83438.07156909 -83041.76262924 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5366.50014285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54592137 eV energy without entropy = -846.55751723 energy(sigma->0) = -846.54978666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.7003106E-02 (-0.7197634E-02) number of electron 559.9999852 magnetization augmentation part 41.6718955 magnetization Broyden mixing: rms(total) = 0.60107E-01 rms(broyden)= 0.60079E-01 rms(prec ) = 0.68002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.5506 1.6615 1.0267 1.0267 0.6472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77773.92999191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56389108 PAW double counting = 82984.18379998 -82587.84015609 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5345.17119313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55292448 eV energy without entropy = -846.56452034 energy(sigma->0) = -846.55678976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5824062E-04 (-0.6706102E-03) number of electron 559.9999852 magnetization augmentation part 41.6848933 magnetization Broyden mixing: rms(total) = 0.33960E-01 rms(broyden)= 0.33957E-01 rms(prec ) = 0.42463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.5083 2.2264 1.0295 1.0295 1.0036 1.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77784.34014194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67279445 PAW double counting = 82769.91705534 -82373.49394367 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5334.94947249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55298272 eV energy without entropy = -846.56457858 energy(sigma->0) = -846.55684800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1313869E-02 (-0.6552162E-03) number of electron 559.9999852 magnetization augmentation part 41.6854872 magnetization Broyden mixing: rms(total) = 0.11683E-01 rms(broyden)= 0.11671E-01 rms(prec ) = 0.20668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 2.9386 2.5216 1.1434 1.1434 0.8939 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77800.42369446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81227947 PAW double counting = 82453.75682886 -82057.26964971 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5319.07078634 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55429659 eV energy without entropy = -846.56589245 energy(sigma->0) = -846.55816187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3428068E-02 (-0.4277100E-03) number of electron 559.9999852 magnetization augmentation part 41.6903118 magnetization Broyden mixing: rms(total) = 0.13204E-01 rms(broyden)= 0.13198E-01 rms(prec ) = 0.17306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 3.0905 2.5450 1.1479 1.1479 1.1419 1.1419 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77812.77740330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88505893 PAW double counting = 82347.69033747 -81951.15444273 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5306.84200063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55772465 eV energy without entropy = -846.56932052 energy(sigma->0) = -846.56158994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4099866E-02 (-0.2846205E-03) number of electron 559.9999852 magnetization augmentation part 41.6900139 magnetization Broyden mixing: rms(total) = 0.91675E-02 rms(broyden)= 0.91592E-02 rms(prec ) = 0.12024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5820 3.4510 2.4758 2.0684 1.1420 1.1420 0.8963 1.0353 1.0136 1.0136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77819.87187669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90955309 PAW double counting = 82397.37636825 -82000.83892258 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5299.77767219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56182452 eV energy without entropy = -846.57342038 energy(sigma->0) = -846.56568981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4528825E-02 (-0.1103809E-03) number of electron 559.9999852 magnetization augmentation part 41.6880092 magnetization Broyden mixing: rms(total) = 0.34447E-02 rms(broyden)= 0.34388E-02 rms(prec ) = 0.53852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7017 4.7236 2.7620 2.4928 1.0807 1.0807 1.0819 1.0819 0.9140 0.9140 0.8857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77827.89977111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94487304 PAW double counting = 82484.81006988 -82088.27908036 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5291.78317039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56635334 eV energy without entropy = -846.57794921 energy(sigma->0) = -846.57021863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2358553E-02 (-0.4280886E-04) number of electron 559.9999852 magnetization augmentation part 41.6868955 magnetization Broyden mixing: rms(total) = 0.36368E-02 rms(broyden)= 0.36355E-02 rms(prec ) = 0.43148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7212 5.3326 2.8290 2.4703 1.0399 1.0399 1.2630 1.0287 1.0287 1.0978 0.9261 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77832.20830985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94930811 PAW double counting = 82509.16246144 -82112.63575639 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.47714079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56871190 eV energy without entropy = -846.58030776 energy(sigma->0) = -846.57257718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1073612E-02 (-0.2224332E-04) number of electron 559.9999852 magnetization augmentation part 41.6870053 magnetization Broyden mixing: rms(total) = 0.25002E-02 rms(broyden)= 0.24984E-02 rms(prec ) = 0.29579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7100 5.5981 2.8219 2.4481 1.3893 1.2259 1.2259 1.0476 1.0476 0.8635 0.8635 0.9943 0.9943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77833.43808078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94425255 PAW double counting = 82492.53825700 -82096.01238449 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5286.24255538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56978551 eV energy without entropy = -846.58138137 energy(sigma->0) = -846.57365080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.6434743E-03 (-0.2981548E-05) number of electron 559.9999852 magnetization augmentation part 41.6872457 magnetization Broyden mixing: rms(total) = 0.13588E-02 rms(broyden)= 0.13585E-02 rms(prec ) = 0.17327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8540 6.7714 3.1413 2.4962 2.4962 0.9725 0.9725 1.1964 1.1964 1.0519 1.0519 0.8708 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77834.06373864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94128107 PAW double counting = 82481.95026106 -82085.42489393 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5285.61406414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57042898 eV energy without entropy = -846.58202485 energy(sigma->0) = -846.57429427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5459864E-03 (-0.4142817E-05) number of electron 559.9999852 magnetization augmentation part 41.6875687 magnetization Broyden mixing: rms(total) = 0.67486E-03 rms(broyden)= 0.67397E-03 rms(prec ) = 0.83383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8452 7.0661 3.3948 2.5709 2.5028 0.9859 0.9859 1.1890 1.1890 1.0164 1.0164 1.0842 1.0842 0.8735 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77834.80647953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93911646 PAW double counting = 82476.48828734 -82079.96378462 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5284.86884023 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57097497 eV energy without entropy = -846.58257083 energy(sigma->0) = -846.57484026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.9896210E-04 (-0.2879350E-05) number of electron 559.9999852 magnetization augmentation part 41.6873177 magnetization Broyden mixing: rms(total) = 0.64862E-03 rms(broyden)= 0.64764E-03 rms(prec ) = 0.73056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8199 7.3524 3.5629 2.8123 2.4742 1.2511 1.2511 0.9776 0.9776 1.2602 1.0183 1.0183 0.9197 0.9197 0.8183 0.6850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77834.95633753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94127078 PAW double counting = 82477.54833916 -82081.02391711 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5284.72115483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57107393 eV energy without entropy = -846.58266980 energy(sigma->0) = -846.57493922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4537326E-04 (-0.3385498E-06) number of electron 559.9999852 magnetization augmentation part 41.6874313 magnetization Broyden mixing: rms(total) = 0.55929E-03 rms(broyden)= 0.55925E-03 rms(prec ) = 0.60767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8347 7.4784 3.8215 2.8334 2.4499 1.8172 0.9657 0.9657 1.2002 1.2002 1.0552 1.0552 0.8581 0.8739 0.8739 0.9536 0.9536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77835.02544654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94156621 PAW double counting = 82477.07775559 -82080.55222023 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5284.65349992 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57111930 eV energy without entropy = -846.58271517 energy(sigma->0) = -846.57498459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2194337E-04 (-0.2289572E-06) number of electron 559.9999852 magnetization augmentation part 41.6874757 magnetization Broyden mixing: rms(total) = 0.26252E-03 rms(broyden)= 0.26241E-03 rms(prec ) = 0.29511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8837 7.6641 4.5497 2.9168 2.4851 2.2236 0.9802 0.9802 1.1823 1.1823 1.0068 1.0068 1.0380 1.0380 1.0410 1.0410 0.8436 0.8436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77835.07430749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94204276 PAW double counting = 82479.30845601 -82082.78230403 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5284.60575410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57114125 eV energy without entropy = -846.58273711 energy(sigma->0) = -846.57500654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8273113E-05 (-0.1593487E-06) number of electron 559.9999852 magnetization augmentation part 41.6874757 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91195874 -Hartree energ DENC = -77835.12595513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94280685 PAW double counting = 82479.78619447 -82083.25990558 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5284.55501573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57114952 eV energy without entropy = -846.58274539 energy(sigma->0) = -846.57501481 -------------------------------------------------------------------------------------------------------- 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 -90.3253 2 -90.3111 3 -90.2503 4 -89.9540 5 -90.1015 6 -90.2270 7 -90.4410 8 -90.2084 9 -90.2557 10 -90.3904 11 -89.9263 12 -90.4640 13 -90.2145 14 -90.3760 15 -90.4701 16 -90.2925 17 -91.2302 18 -89.9669 19 -90.4164 20 -90.1985 21 -90.4924 22 -90.2604 23 -90.1865 24 -90.6662 25 -89.9460 26 -90.5970 27 -90.1924 28 -91.2336 29 -90.8519 30 -90.5867 31 -90.7186 32 -75.4387 33 -76.3319 34 -76.1605 35 -76.0364 36 -76.4521 37 -76.1457 38 -76.1535 39 -75.9329 40 -76.0634 41 -76.2757 42 -76.0731 43 -75.7606 44 -76.2099 45 -76.3342 46 -76.2108 47 -76.7601 48 -75.4671 49 -76.0118 50 -76.1132 51 -76.1487 52 -76.4198 53 -76.2415 54 -76.1682 55 -76.2255 56 -76.0513 57 -76.3506 58 -76.0528 59 -76.3905 60 -76.1404 61 -76.0918 62 -76.5887 63 -75.4668 64 -76.5218 65 -76.1419 66 -76.9447 67 -76.5028 68 -76.4498 69 -76.1278 70 -76.6466 71 -76.0748 72 -76.4051 73 -76.0589 74 -76.5676 75 -76.2866 76 -76.8185 77 -76.3027 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.014977 0.068998 0.050029 3.63426 1.19171 7.19257 -0.079341 -0.055585 -0.087835 2.94704 0.85448 14.25853 -0.077286 -0.014826 -0.034186 0.97123 3.85722 3.50329 -0.012044 -0.028072 -0.037469 0.90298 3.70573 10.83359 -0.063914 0.505173 -0.578043 3.41744 3.59745 5.35298 -0.004770 0.008493 -0.093953 3.35620 3.37507 12.56714 0.017328 -0.003787 0.013652 1.24822 6.13428 8.94548 -0.102071 -0.224788 0.204021 3.69168 6.06675 7.18110 -0.034135 0.005582 0.020920 3.27158 5.74256 14.52021 0.011417 -0.009767 -0.042107 1.09875 8.71490 3.43082 -0.002565 -0.011738 -0.052473 0.85291 8.51974 10.85694 0.383261 -0.159318 -0.032099 3.49687 8.47842 5.34982 -0.012780 -0.033037 -0.098872 3.36477 8.16606 12.63481 0.099575 -0.138521 0.067868 6.08082 1.67149 9.05690 0.018738 -0.055119 -0.227644 8.46497 0.94761 7.21716 0.072236 -0.028118 -0.124038 7.92655 1.18425 14.45005 0.088674 0.053239 -0.040744 5.80672 3.57953 3.47663 0.043321 -0.015867 -0.027241 5.83939 4.12208 10.79654 -0.260632 0.857516 -0.210322 8.24510 3.37049 5.37307 0.016367 0.059075 -0.097722 8.16394 3.43822 12.55304 -0.040197 0.009920 0.026231 6.15272 6.59847 9.01979 -0.060107 -0.082765 0.099608 8.52731 5.87548 7.14392 0.058770 0.014022 0.005949 7.98237 6.40120 15.23912 0.139669 -0.082447 -0.080333 5.87792 8.45681 3.45466 0.041803 -0.007173 -0.017324 5.74215 8.99612 10.84903 0.343475 -0.642454 0.569904 8.34349 8.26946 5.30158 -0.001309 0.012607 -0.120508 8.19393 8.34117 12.75694 0.021980 0.034491 -0.022807 9.41062 3.77040 15.24616 -0.082455 -0.023638 0.056920 5.28478 2.09055 15.20582 -0.014313 -0.050797 -0.044686 5.59917 4.95358 16.33169 0.658265 -0.188932 0.140597 0.68906 0.15158 2.41805 -0.010627 -0.018537 0.024417 0.78567 0.28331 10.26951 -0.115084 -0.006652 -0.044464 2.92915 2.34931 6.28508 0.005372 0.005226 0.040455 2.93599 1.81733 12.93130 -0.018503 -0.063054 0.027470 1.49618 2.62137 2.51760 0.004437 0.039605 0.014838 1.51343 2.69829 9.71899 -0.026415 -0.151386 -0.061115 4.06631 4.77389 6.27283 0.021193 -0.067009 -0.002163 3.49270 4.24811 13.94480 0.095983 -0.014216 0.048756 4.52441 3.01355 4.30959 0.029222 -0.022023 0.018713 4.36128 3.65678 11.25752 -0.527561 -0.664676 1.271312 2.16173 4.24702 4.55125 -0.037290 0.020632 0.025447 1.92491 3.96421 12.03239 0.010905 0.011195 -0.026710 2.59657 0.68791 8.34404 0.021416 -0.004349 -0.009596 1.46950 0.69249 14.93063 -0.005451 -0.023704 -0.069410 0.12807 1.41329 7.87155 -0.031546 0.027945 -0.018190 8.73159 2.24673 15.42523 -0.016249 0.048238 0.000674 0.48642 5.07362 2.56712 -0.004523 -0.018056 0.028317 0.68239 5.13945 10.10047 -0.273232 0.159012 -0.454174 2.99592 7.23511 6.28094 -0.014831 0.044862 0.000071 3.71283 6.70130 13.25043 0.229602 0.046133 0.201496 1.60715 7.43449 2.49554 0.003348 0.003599 0.025806 1.39514 7.58721 9.65202 -0.032150 0.134025 0.051403 4.10124 9.67208 6.28252 0.020208 -0.023877 0.029734 3.66078 9.19986 13.85269 0.013000 0.034441 0.007093 4.63566 7.89038 4.34491 0.010104 0.002928 0.038493 4.27747 8.48321 11.32740 0.097328 -0.078140 0.011771 2.26703 9.11407 4.49902 -0.014304 0.024339 0.039128 1.81664 8.41213 12.17285 0.034636 -0.115330 -0.028343 2.69151 5.62938 8.39388 0.058407 0.021410 -0.059717 0.27148 6.26216 7.65740 -0.006891 0.064205 -0.067901 8.99447 5.24271 15.91706 0.142366 -0.122487 0.000195 5.42859 9.62889 2.44543 0.011106 -0.013974 0.017849 5.59987 0.78541 10.34024 0.072056 -0.054682 0.245215 7.95691 1.90265 6.00586 -0.026946 0.021474 0.046149 7.64749 1.95451 13.02556 0.017710 -0.011667 0.034198 6.33020 2.31104 2.53359 -0.014901 0.025964 0.013277 6.41125 3.16724 9.60722 0.082241 -0.047352 0.203453 8.55761 4.33848 6.64003 -0.011962 -0.083959 -0.025422 8.98318 4.17519 13.72585 0.073283 0.023072 -0.016318 9.49345 3.21236 4.35201 0.047403 -0.032413 0.008321 9.21417 3.18482 11.40914 1.105174 -0.323955 -1.746918 6.97112 3.95283 4.55476 -0.039447 0.013249 0.021298 6.87169 4.24586 12.05247 0.014688 -0.012290 -0.031507 7.38561 0.95345 8.42688 -0.093306 0.027034 0.087390 6.50202 0.95655 15.24600 0.129269 -0.119884 -0.009815 4.94423 1.81539 7.91366 0.080075 0.017886 0.094058 3.83355 1.44856 15.50900 -0.167665 -0.096723 -0.027710 5.39188 4.76836 2.47371 -0.007365 -0.005285 -0.002917 5.71996 5.64559 10.25988 -0.193373 0.058474 -0.331169 8.04192 6.78240 5.88734 -0.032862 0.036865 0.011376 8.16847 7.00220 13.71156 0.186311 0.083890 -0.149972 6.37031 7.17392 2.51569 0.011430 0.020657 0.019107 6.31022 8.09821 9.62411 -0.006083 0.125892 -0.039887 8.65981 9.20799 6.59356 0.011853 -0.021736 0.027762 8.64281 9.53348 13.90450 -0.034705 0.076440 0.052533 9.59077 8.13619 4.28109 0.059204 -0.028158 0.025784 9.11864 8.07752 11.38299 -0.726976 0.402791 1.664104 7.07350 8.86620 4.48648 -0.049106 0.038692 0.006436 6.74786 8.83378 12.16378 0.017997 -0.012820 -0.018348 7.55532 6.06459 8.42570 -0.023422 -0.006938 0.003452 6.55649 5.63884 15.20381 -0.125387 -0.252363 -0.208657 5.06044 6.64361 7.82687 0.011845 0.021839 -0.037822 4.17938 5.70183 15.94622 -0.507588 0.131772 -0.325296 5.48416 3.33485 16.20013 0.151687 -0.067016 -0.073576 5.27501 2.59778 13.64076 -0.070041 -0.002569 -0.219800 8.07256 7.58011 16.36196 0.055997 0.067206 0.121178 1.18501 3.56504 15.77293 0.026421 0.029751 -0.012834 1.74825 6.27706 14.76747 0.172558 0.042919 0.368149 6.30323 5.04057 17.84990 -0.466894 0.573118 -0.465194 3.87608 6.49829 18.51756 -0.823334 0.574675 0.521891 0.99677 1.09538 2.51430 0.003274 -0.015842 -0.014693 1.93781 2.90544 1.70088 0.007582 -0.015767 -0.006672 0.92650 5.96792 2.56807 0.010091 0.010620 -0.012787 2.03831 7.68318 1.66149 0.000580 -0.016404 0.002008 5.76374 0.82128 2.53251 0.003439 -0.014829 -0.029442 6.70644 2.57656 1.67841 0.000009 -0.011976 0.000014 5.76637 5.69054 2.53888 0.013724 0.017829 -0.013190 6.75992 7.42664 1.66255 0.003781 -0.020282 0.001542 5.99495 2.20934 13.10003 0.068299 -0.059772 -0.090777 0.78881 0.13332 14.50535 0.004403 0.021833 0.018602 7.48640 8.34880 16.27778 -0.024243 0.048277 0.004704 1.45455 2.62515 15.81583 0.015400 -0.045416 0.003218 1.19108 5.96732 15.50518 0.205862 -0.035197 0.109817 7.27733 5.16337 17.92746 -0.671831 0.128518 -0.219426 4.70021 6.03068 18.63450 1.010626 -0.455109 0.583391 3.81363 6.51679 17.55402 -0.412748 0.176971 -0.435227 ----------------------------------------------------------------------------------- total drift: 0.058542 0.089198 0.035741 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5711495208 eV energy without entropy= -846.5827453852 energy(sigma->0) = -846.57501481 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.472 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.617 0.946 0.474 2.036 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.621 0.979 0.510 2.111 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.042 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.227 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.622 0.956 0.480 2.058 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.439 1.941 29 0.623 0.955 0.473 2.051 30 0.631 0.990 0.508 2.129 31 0.618 0.951 0.476 2.045 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 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.235 3.004 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.969 0.010 4.219 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.983 0.005 4.222 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 2.989 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 2.998 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.948 0.006 4.195 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.956 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.225 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.976 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.230 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.993 0.006 4.240 93 1.231 3.007 0.005 4.242 94 1.234 2.963 0.005 4.203 95 1.233 3.002 0.005 4.241 96 1.245 2.988 0.011 4.243 97 1.243 2.959 0.011 4.213 98 1.246 2.959 0.011 4.215 99 1.242 2.961 0.010 4.214 100 1.237 2.947 0.009 4.193 101 1.251 2.955 0.017 4.222 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.146 0.005 0.000 0.152 116 0.162 0.006 0.000 0.169 117 0.158 0.006 0.000 0.165 -------------------------------------------------- tot 108.13 239.32 16.11 363.56 total amount of memory used by VASP MPI-rank0 426162. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12096. 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): 1035.516 User time (sec): 849.602 System time (sec): 185.914 Elapsed time (sec): 1036.690 Maximum memory used (kb): 943136. Average memory used (kb): N/A Minor page faults: 297873 Major page faults: 0 Voluntary context switches: 22856