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 2025.06.30 19:49:41 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 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 0.325 0.591 0.616- 39 1.62 99 1.63 51 1.64 94 1.64 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 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 0.816 0.655 0.651- 92 1.62 97 1.64 82 1.66 62 1.67 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 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.584 0.505 0.701- 100 1.48 95 1.59 92 1.60 94 2.02 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.300 0.187 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 0.359 0.437 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.152 0.069 0.638- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.658- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.378 0.688 0.564- 14 1.62 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.186 0.863 0.519- 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 0.920 0.537 0.679- 29 1.66 24 1.67 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.200 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.923 0.427 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 0.435 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.651- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.394 0.152 0.662- 30 1.62 3 1.65 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 0.717 0.585- 28 1.65 24 1.66 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.71 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 0.693 0.906 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.669 0.579 0.651- 31 1.60 24 1.62 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.408 0.598 0.677- 10 1.64 31 2.02 95 0.570 0.344 0.692- 31 1.59 30 1.61 96 0.540 0.265 0.582- 110 0.98 30 1.65 97 0.828 0.778 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.169 0.644 0.628- 114 0.97 10 1.63 100 0.650 0.519 0.758- 115 0.89 31 1.48 101 0.402 0.667 0.792- 116 0.86 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.615 0.226 0.559- 96 0.98 111 0.082 0.013 0.619- 45 0.98 112 0.767 0.856 0.694- 97 0.97 113 0.149 0.271 0.676- 98 0.98 114 0.125 0.611 0.663- 99 0.97 115 0.736 0.529 0.771- 100 0.89 116 0.473 0.626 0.806- 101 0.86 117 0.338 0.701 0.744- 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 0.303118680 0.088178540 0.608841250 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344605950 0.345784340 0.536315600 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.325094180 0.591263100 0.616324390 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.345169890 0.839237980 0.539026050 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814135100 0.121115270 0.616727210 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837987670 0.352648130 0.535967280 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.816393820 0.655241880 0.650627600 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840795790 0.855110950 0.544667650 0.964708050 0.386307750 0.651173220 0.544121380 0.217147130 0.649273390 0.584078110 0.505097600 0.701488270 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299727180 0.186581800 0.552186630 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358596880 0.436948130 0.594743420 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198054460 0.406988540 0.513339900 0.266469850 0.070596270 0.356161400 0.152148810 0.069469250 0.637661550 0.013143400 0.145037230 0.335993460 0.897374860 0.229121370 0.658369440 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.378401520 0.687939050 0.563641930 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.376522660 0.944624260 0.591324540 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186364120 0.863398870 0.519480440 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.920260100 0.536647390 0.678901820 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784745190 0.200442770 0.556115890 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.923215590 0.427312090 0.585924040 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705381760 0.435222410 0.514415150 0.757940430 0.097847130 0.359697430 0.667715710 0.098632020 0.650680480 0.507396410 0.186302410 0.337791170 0.393992090 0.151776570 0.661922090 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.837880940 0.717380500 0.585406710 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886728330 0.977644890 0.593617670 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692701750 0.906036690 0.519109450 0.775356140 0.622372230 0.359647080 0.668836830 0.578561470 0.651390820 0.519321740 0.681792840 0.334086530 0.408469970 0.597789990 0.677288520 0.570419960 0.343813550 0.692279230 0.540362040 0.265126560 0.581808250 0.827909930 0.777566470 0.698307830 0.120848300 0.366717450 0.673869360 0.168535260 0.643753770 0.628152130 0.649715100 0.518980430 0.758358560 0.402354960 0.666585520 0.792476870 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 0.614697000 0.225575970 0.558785440 0.081964000 0.012734160 0.619437050 0.766935720 0.855902080 0.694362690 0.149445580 0.270540830 0.675755310 0.124901840 0.611020250 0.662899780 0.735889030 0.529078310 0.770844050 0.473141920 0.625685190 0.805800660 0.337535640 0.701402160 0.743873140 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 0.30311868 0.08817854 0.60884125 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34460595 0.34578434 0.53631560 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.32509418 0.59126310 0.61632439 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34516989 0.83923798 0.53902605 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81413510 0.12111527 0.61672721 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83798767 0.35264813 0.53596728 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81639382 0.65524188 0.65062760 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84079579 0.85511095 0.54466765 0.96470805 0.38630775 0.65117322 0.54412138 0.21714713 0.64927339 0.58407811 0.50509760 0.70148827 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29972718 0.18658180 0.55218663 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35859688 0.43694813 0.59474342 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19805446 0.40698854 0.51333990 0.26646985 0.07059627 0.35616140 0.15214881 0.06946925 0.63766155 0.01314340 0.14503723 0.33599346 0.89737486 0.22912137 0.65836944 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.37840152 0.68793905 0.56364193 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37652266 0.94462426 0.59132454 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18636412 0.86339887 0.51948044 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92026010 0.53664739 0.67890182 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78474519 0.20044277 0.55611589 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92321559 0.42731209 0.58592404 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70538176 0.43522241 0.51441515 0.75794043 0.09784713 0.35969743 0.66771571 0.09863202 0.65068048 0.50739641 0.18630241 0.33779117 0.39399209 0.15177657 0.66192209 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83788094 0.71738050 0.58540671 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88672833 0.97764489 0.59361767 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69270175 0.90603669 0.51910945 0.77535614 0.62237223 0.35964708 0.66883683 0.57856147 0.65139082 0.51932174 0.68179284 0.33408653 0.40846997 0.59778999 0.67728852 0.57041996 0.34381355 0.69227923 0.54036204 0.26512656 0.58180825 0.82790993 0.77756647 0.69830783 0.12084830 0.36671745 0.67386936 0.16853526 0.64375377 0.62815213 0.64971510 0.51898043 0.75835856 0.40235496 0.66658552 0.79247687 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 0.61469700 0.22557597 0.55878544 0.08196400 0.01273416 0.61943705 0.76693572 0.85590208 0.69436269 0.14944558 0.27054083 0.67575531 0.12490184 0.61102025 0.66289978 0.73588903 0.52907831 0.77084405 0.47314192 0.62568519 0.80580066 0.33753564 0.70140216 0.74387314 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.95368542 0.85923991 14.26373798 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35795065 3.36943326 12.56463026 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.16782172 5.76145685 14.43905059 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.36344586 8.17780343 12.62812981 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93319294 1.18018595 14.44848772 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16562001 3.43631623 12.55646993 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.95520263 6.38488656 15.24269521 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19298323 8.33247473 12.76029941 9.40042395 3.76430633 15.25547782 5.30209285 2.11595112 15.21096921 5.69144401 4.92183265 16.43424271 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92063755 1.81811277 12.93645167 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49428275 4.25776240 13.93345853 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92990604 3.96582657 12.02636291 2.59656749 0.68791265 8.34403531 1.48258669 0.67693060 14.93893074 0.12807350 1.41328918 7.87154726 8.74430780 2.23263195 15.42406856 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.68726550 6.70349824 13.20482277 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66895729 9.20472107 13.85336210 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81599162 8.41323488 12.17022151 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.96730890 5.22926390 15.90509459 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64680825 1.95317849 13.02850511 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.99610814 4.16386574 13.72684091 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87346559 4.24094643 12.05155352 7.38561409 0.95345375 8.42687629 6.50643555 0.96110197 15.24393407 4.94423299 1.81539030 7.91366344 3.83918500 1.47895947 15.50729891 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.16458000 6.99038515 13.71472107 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64056460 9.52648465 13.90708482 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74990752 8.82871144 12.16153008 7.55531834 6.06459417 8.42569670 6.51736010 5.63768810 15.26057569 5.06043722 6.64360761 7.82687232 3.98026210 5.82505696 15.86729871 5.55835462 3.35022925 16.21849627 5.26546063 2.58347804 13.63041750 8.06741929 7.57685650 16.35973238 1.17758451 3.57341218 15.78719573 1.64226150 6.27294274 14.71614709 6.33103184 5.05711138 17.76658167 3.92067548 6.49542261 18.56589452 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 5.98980427 2.19808444 13.09104648 0.79868344 0.12408573 14.51197299 7.47326708 8.34018376 16.26730691 1.45624555 2.63623642 15.83137916 1.21708350 5.95397684 15.53020392 7.17073819 5.15550836 18.05908773 4.61044627 6.09687671 18.87804001 3.28905529 6.83468710 17.42722188 -------------------------------------------------------------------------------------------------------- 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 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. 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 1354 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) : 0.4233170E+04 (-0.2386677E+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 = 45927.51975546 -Hartree energ DENC = -76026.99782645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62727900 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01651108 eigenvalues EBANDS = -1940.05601207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.16962342 eV energy without entropy = 4233.15311234 energy(sigma->0) = 4233.16411973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4660373E+04 (-0.4562361E+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 = 45927.51975546 -Hartree energ DENC = -76026.99782645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62727900 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02388849 eigenvalues EBANDS = -6600.43589431 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.20288141 eV energy without entropy = -427.22676990 energy(sigma->0) = -427.21084424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129583E+03 (-0.5106409E+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 = 45927.51975546 -Hartree energ DENC = -76026.99782645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62727900 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02110924 eigenvalues EBANDS = -7113.39142497 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.16119131 eV energy without entropy = -940.18230056 energy(sigma->0) = -940.16822773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225070E+02 (-0.1220467E+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 = 45927.51975546 -Hartree energ DENC = -76026.99782645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62727900 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02072349 eigenvalues EBANDS = -7125.64173745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.41188954 eV energy without entropy = -952.43261304 energy(sigma->0) = -952.41879738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4038337E+00 (-0.4033266E+00) number of electron 559.9999694 magnetization augmentation part 51.9847249 magnetization Broyden mixing: rms(total) = 0.81733E+01 rms(broyden)= 0.81677E+01 rms(prec ) = 0.84877E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -76026.99782645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62727900 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02055866 eigenvalues EBANDS = -7126.04540630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.81572323 eV energy without entropy = -952.83628189 energy(sigma->0) = -952.82257612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1096692E+03 (-0.4756970E+02) number of electron 559.9999745 magnetization augmentation part 42.2834147 magnetization Broyden mixing: rms(total) = 0.37871E+01 rms(broyden)= 0.37847E+01 rms(prec ) = 0.38203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 1.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77344.56441575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.97063727 PAW double counting = 46028.02188912 -45631.61268876 entropy T*S EENTRO = 0.01244832 eigenvalues EBANDS = -5759.21134594 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.14654929 eV energy without entropy = -843.15899761 energy(sigma->0) = -843.15069873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5767990E+00 (-0.1457407E+01) number of electron 559.9999747 magnetization augmentation part 41.6156296 magnetization Broyden mixing: rms(total) = 0.14679E+01 rms(broyden)= 0.14677E+01 rms(prec ) = 0.14965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 1.2755 1.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77555.16427880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.95479550 PAW double counting = 65788.87273844 -65392.17984008 entropy T*S EENTRO = 0.01248318 eigenvalues EBANDS = -5559.30257500 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.56975031 eV energy without entropy = -842.58223349 energy(sigma->0) = -842.57391137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3675392E+00 (-0.9683580E-01) number of electron 559.9999746 magnetization augmentation part 41.8133298 magnetization Broyden mixing: rms(total) = 0.60040E+00 rms(broyden)= 0.60039E+00 rms(prec ) = 0.61820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 1.0861 1.0861 2.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77657.15410117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94853175 PAW double counting = 75911.85004958 -75515.27390204 entropy T*S EENTRO = 0.01262555 eigenvalues EBANDS = -5460.82234125 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.20221114 eV energy without entropy = -842.21483668 energy(sigma->0) = -842.20641965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.5693605E-01 (-0.4393713E-01) number of electron 559.9999746 magnetization augmentation part 41.7461008 magnetization Broyden mixing: rms(total) = 0.89747E-01 rms(broyden)= 0.89701E-01 rms(prec ) = 0.10119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 2.5161 1.3698 1.0327 1.0327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77785.80919948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.79502604 PAW double counting = 83879.04299036 -83483.04310619 entropy T*S EENTRO = 0.01263908 eigenvalues EBANDS = -5337.38055135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14527508 eV energy without entropy = -842.15791417 energy(sigma->0) = -842.14948811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3643306E-02 (-0.7585131E-02) number of electron 559.9999746 magnetization augmentation part 41.7057386 magnetization Broyden mixing: rms(total) = 0.59990E-01 rms(broyden)= 0.59960E-01 rms(prec ) = 0.69507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 2.5452 1.6584 1.0274 1.0274 0.6765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77809.38468136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30755835 PAW double counting = 83406.08345515 -83010.05126300 entropy T*S EENTRO = 0.01271465 eigenvalues EBANDS = -5314.35362863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14891839 eV energy without entropy = -842.16163304 energy(sigma->0) = -842.15315660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.2007849E-02 (-0.8864687E-03) number of electron 559.9999746 magnetization augmentation part 41.7161337 magnetization Broyden mixing: rms(total) = 0.32719E-01 rms(broyden)= 0.32715E-01 rms(prec ) = 0.42962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 2.5147 2.2389 1.0226 1.0226 0.9863 0.9863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77822.50703274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44472424 PAW double counting = 83188.23320448 -82792.11614122 entropy T*S EENTRO = 0.01277071 eigenvalues EBANDS = -5301.45136245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14691054 eV energy without entropy = -842.15968125 energy(sigma->0) = -842.15116744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6869869E-03 (-0.6440120E-03) number of electron 559.9999746 magnetization augmentation part 41.7165095 magnetization Broyden mixing: rms(total) = 0.12268E-01 rms(broyden)= 0.12257E-01 rms(prec ) = 0.22727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 3.0204 2.5158 1.1604 1.1604 0.9031 0.9512 0.9512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77840.33824353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59146892 PAW double counting = 82899.26683144 -82503.08365630 entropy T*S EENTRO = 0.01286663 eigenvalues EBANDS = -5283.83241716 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14622355 eV energy without entropy = -842.15909018 energy(sigma->0) = -842.15051243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2494342E-02 (-0.5483104E-03) number of electron 559.9999746 magnetization augmentation part 41.7208954 magnetization Broyden mixing: rms(total) = 0.13124E-01 rms(broyden)= 0.13117E-01 rms(prec ) = 0.17666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 3.1521 2.5434 1.3978 1.1515 1.1515 1.0754 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77856.63840867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68261270 PAW double counting = 82791.54793338 -82395.31229265 entropy T*S EENTRO = 0.01294626 eigenvalues EBANDS = -5267.67843537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14871790 eV energy without entropy = -842.16166416 energy(sigma->0) = -842.15303332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4577289E-02 (-0.3769017E-03) number of electron 559.9999746 magnetization augmentation part 41.7203059 magnetization Broyden mixing: rms(total) = 0.85055E-02 rms(broyden)= 0.84932E-02 rms(prec ) = 0.11430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 3.3413 2.5357 1.6156 1.1462 1.1462 0.8605 1.0717 1.0159 1.0159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77865.88964687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70794017 PAW double counting = 82862.70578887 -82466.47654913 entropy T*S EENTRO = 0.01298825 eigenvalues EBANDS = -5258.45074293 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.15329518 eV energy without entropy = -842.16628343 energy(sigma->0) = -842.15762460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3154704E-02 (-0.7944813E-04) number of electron 559.9999746 magnetization augmentation part 41.7179470 magnetization Broyden mixing: rms(total) = 0.40509E-02 rms(broyden)= 0.40461E-02 rms(prec ) = 0.63657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6994 4.6100 2.7426 2.4110 1.1064 1.1064 1.0887 1.0887 0.9110 0.9648 0.9648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77871.87109753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73617542 PAW double counting = 82898.91857423 -82502.69499297 entropy T*S EENTRO = 0.01302411 eigenvalues EBANDS = -5252.49505960 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.15644989 eV energy without entropy = -842.16947399 energy(sigma->0) = -842.16079126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3139895E-02 (-0.4569994E-04) number of electron 559.9999746 magnetization augmentation part 41.7174868 magnetization Broyden mixing: rms(total) = 0.31417E-02 rms(broyden)= 0.31395E-02 rms(prec ) = 0.40087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7356 5.4362 2.8149 2.4845 1.1200 1.1200 1.1573 1.1573 1.0286 1.0286 0.8723 0.8723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77877.76890446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74159554 PAW double counting = 82940.55533347 -82544.33557527 entropy T*S EENTRO = 0.01304286 eigenvalues EBANDS = -5246.60200838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.15958978 eV energy without entropy = -842.17263264 energy(sigma->0) = -842.16393740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1096473E-02 (-0.1743212E-04) number of electron 559.9999746 magnetization augmentation part 41.7175741 magnetization Broyden mixing: rms(total) = 0.24361E-02 rms(broyden)= 0.24345E-02 rms(prec ) = 0.29907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7106 5.7520 2.8498 2.4539 1.4795 1.2047 1.2047 0.9960 0.9960 1.0196 1.0126 0.7794 0.7794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77879.27042340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74169083 PAW double counting = 82940.42954080 -82544.21074826 entropy T*S EENTRO = 0.01305015 eigenvalues EBANDS = -5245.10072283 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16068626 eV energy without entropy = -842.17373640 energy(sigma->0) = -842.16503631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.9342719E-03 (-0.3763206E-05) number of electron 559.9999746 magnetization augmentation part 41.7177417 magnetization Broyden mixing: rms(total) = 0.15218E-02 rms(broyden)= 0.15214E-02 rms(prec ) = 0.18970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8256 6.5899 3.1212 2.5184 2.3934 1.0211 1.0211 1.1253 1.1253 1.0668 1.0668 0.8612 0.9112 0.9112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77879.98385797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73757058 PAW double counting = 82925.83331706 -82529.61424849 entropy T*S EENTRO = 0.01305087 eigenvalues EBANDS = -5244.38437903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16162053 eV energy without entropy = -842.17467140 energy(sigma->0) = -842.16597082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.6052844E-03 (-0.4625167E-05) number of electron 559.9999746 magnetization augmentation part 41.7179761 magnetization Broyden mixing: rms(total) = 0.66076E-03 rms(broyden)= 0.65982E-03 rms(prec ) = 0.83179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8831 7.3594 3.4957 2.6290 2.4638 1.0729 1.0729 1.1900 1.1900 1.0958 1.0958 0.8753 0.8753 0.9736 0.9736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77880.66000962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73658818 PAW double counting = 82922.01074844 -82525.79159646 entropy T*S EENTRO = 0.01305318 eigenvalues EBANDS = -5243.70793599 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16222581 eV energy without entropy = -842.17527899 energy(sigma->0) = -842.16657687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.1369024E-03 (-0.3712507E-05) number of electron 559.9999746 magnetization augmentation part 41.7177594 magnetization Broyden mixing: rms(total) = 0.80547E-03 rms(broyden)= 0.80428E-03 rms(prec ) = 0.87546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8409 7.5375 3.6989 2.7751 2.4599 1.0316 1.0316 1.2730 1.1961 1.1961 1.0731 0.9747 0.8982 0.8982 0.7848 0.7848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77880.80337889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73830663 PAW double counting = 82922.98054919 -82526.76127913 entropy T*S EENTRO = 0.01305567 eigenvalues EBANDS = -5243.56654263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16236272 eV energy without entropy = -842.17541838 energy(sigma->0) = -842.16671460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3106471E-04 (-0.4171838E-06) number of electron 559.9999746 magnetization augmentation part 41.7179028 magnetization Broyden mixing: rms(total) = 0.62062E-03 rms(broyden)= 0.62058E-03 rms(prec ) = 0.66714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8178 7.5563 3.7937 2.7629 2.4265 1.5700 1.0173 1.0173 1.2063 1.2063 1.0355 1.0355 0.8444 0.8975 0.8975 0.9090 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77880.83518084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73808290 PAW double counting = 82922.53948206 -82526.31934332 entropy T*S EENTRO = 0.01305629 eigenvalues EBANDS = -5243.53541733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16239378 eV energy without entropy = -842.17545007 energy(sigma->0) = -842.16674588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1516377E-04 (-0.1969058E-06) number of electron 559.9999746 magnetization augmentation part 41.7179368 magnetization Broyden mixing: rms(total) = 0.33842E-03 rms(broyden)= 0.33832E-03 rms(prec ) = 0.37547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8985 7.7476 4.6429 2.9381 2.5231 2.1277 1.0736 1.0736 1.1187 1.1187 1.1627 1.1008 1.1008 0.9654 0.9654 0.9028 0.8563 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77880.85292666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73841070 PAW double counting = 82923.61466553 -82527.39431729 entropy T*S EENTRO = 0.01305684 eigenvalues EBANDS = -5243.51822451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16240894 eV energy without entropy = -842.17546578 energy(sigma->0) = -842.16676122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1622343E-04 (-0.2228579E-06) number of electron 559.9999746 magnetization augmentation part 41.7178908 magnetization Broyden mixing: rms(total) = 0.10449E-03 rms(broyden)= 0.10424E-03 rms(prec ) = 0.12695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8627 7.9049 4.6346 2.8557 2.5465 2.2295 1.4170 1.0791 1.0791 1.1239 1.1239 1.0901 1.0901 0.9529 0.9529 0.9148 0.8567 0.8567 0.8196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77880.90246930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73953640 PAW double counting = 82923.91020961 -82527.68955432 entropy T*S EENTRO = 0.01305836 eigenvalues EBANDS = -5243.47013237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16242517 eV energy without entropy = -842.17548352 energy(sigma->0) = -842.16677795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1716522E-05 (-0.5216553E-07) number of electron 559.9999746 magnetization augmentation part 41.7178908 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.51975546 -Hartree energ DENC = -77880.92290383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73959086 PAW double counting = 82924.23583287 -82528.01525870 entropy T*S EENTRO = 0.01305864 eigenvalues EBANDS = -5243.44967318 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.16242688 eV energy without entropy = -842.17548553 energy(sigma->0) = -842.16677976 -------------------------------------------------------------------------------------------------------- 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 -90.2383 2 -90.2553 3 -90.1698 4 -89.9516 5 -89.9787 6 -90.1977 7 -90.2400 8 -90.1198 9 -90.1976 10 -89.5843 11 -89.9238 12 -90.3438 13 -90.1848 14 -90.1526 15 -90.3921 16 -90.2364 17 -91.1658 18 -89.9674 19 -90.3165 20 -90.1694 21 -90.4044 22 -90.1787 23 -90.1299 24 -90.6547 25 -89.9453 26 -90.4971 27 -90.1636 28 -91.1609 29 -90.7737 30 -90.7133 31 -90.8892 32 -75.4484 33 -76.2285 34 -76.1172 35 -75.9187 36 -76.4642 37 -76.0435 38 -76.1099 39 -75.5859 40 -76.0493 41 -76.1449 42 -76.0562 43 -75.6101 44 -76.1380 45 -76.2620 46 -76.1408 47 -76.7562 48 -75.4770 49 -75.9046 50 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0.315E-04 0.865E-04 0.400E+02 -.385E+02 -.106E+03 -.371E+02 0.367E+02 0.108E+03 0.133E+01 -.738E+00 0.173E+01 -.468E-04 0.567E-04 0.201E-03 ----------------------------------------------------------------------------------------------- -.101E+03 -.477E+02 0.966E+02 0.348E-12 0.547E-12 0.639E-12 0.101E+03 0.477E+02 -.966E+02 -.777E-03 0.617E-03 0.198E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.008722 0.077352 0.103236 3.63426 1.19171 7.19257 -0.080894 -0.054437 -0.039649 2.95369 0.85924 14.26374 0.037914 -0.030512 -0.103130 0.97123 3.85722 3.50329 -0.012012 -0.029150 0.011960 0.90298 3.70573 10.83359 -0.052001 0.510884 -0.555866 3.41744 3.59745 5.35298 -0.004360 0.009121 -0.042829 3.35795 3.36943 12.56463 -0.028780 0.174269 0.184224 1.24822 6.13428 8.94548 -0.103417 -0.222978 0.265455 3.69168 6.06675 7.18110 -0.035993 0.006663 0.074536 3.16782 5.76146 14.43905 0.885039 -0.225119 0.744078 1.09875 8.71490 3.43082 -0.002917 -0.012142 -0.004329 0.85291 8.51974 10.85694 0.373113 -0.151747 -0.010777 3.49687 8.47842 5.34982 -0.013362 -0.034593 -0.048593 3.36345 8.17780 12.62813 0.043821 -0.127736 0.105899 6.08082 1.67149 9.05690 0.021645 -0.037329 -0.192181 8.46497 0.94761 7.21716 0.080273 -0.022274 -0.075586 7.93319 1.18019 14.44849 0.006629 -0.055791 -0.102149 5.80672 3.57953 3.47663 0.041368 -0.016760 0.027300 5.83939 4.12208 10.79654 -0.306365 0.846350 -0.183172 8.24510 3.37049 5.37307 0.018209 0.054946 -0.045858 8.16562 3.43632 12.55647 0.036615 0.011174 -0.061756 6.15272 6.59847 9.01979 -0.065396 -0.075814 0.144920 8.52731 5.87548 7.14392 0.067617 0.020895 0.055935 7.95520 6.38489 15.24270 0.312425 0.310888 -0.180638 5.87792 8.45681 3.45466 0.039703 -0.004675 0.034479 5.74215 8.99612 10.84903 0.315629 -0.678538 0.592113 8.34349 8.26946 5.30158 -0.000066 0.007708 -0.069525 8.19298 8.33247 12.76030 0.016044 0.011944 -0.081052 9.40042 3.76431 15.25548 0.235407 -0.045274 -0.178795 5.30209 2.11595 15.21097 -0.273050 -0.400868 -0.319035 5.69144 4.92183 16.43424 -5.326104 1.557124 -6.110327 0.68906 0.15158 2.41805 -0.012358 -0.012514 0.006425 0.78567 0.28331 10.26951 -0.121321 0.013178 -0.080049 2.92915 2.34931 6.28508 0.004995 0.017334 0.015854 2.92064 1.81811 12.93645 0.010698 -0.088358 -0.021893 1.49618 2.62137 2.51760 0.005697 0.034400 -0.002835 1.51343 2.69829 9.71899 -0.029700 -0.178768 -0.098795 4.06631 4.77389 6.27283 0.020265 -0.080391 -0.028208 3.49428 4.25776 13.93346 -0.062535 -0.380896 -0.377100 4.52441 3.01355 4.30959 0.041987 -0.020937 -0.007610 4.36128 3.65678 11.25752 -0.437381 -0.708376 1.165989 2.16173 4.24702 4.55125 -0.050170 0.021907 -0.000050 1.92991 3.96583 12.02636 -0.067062 -0.001634 -0.072401 2.59657 0.68791 8.34404 0.035424 -0.004666 -0.034811 1.48259 0.67693 14.93893 -0.069553 0.012008 0.045280 0.12807 1.41329 7.87155 -0.047871 0.025728 -0.046495 8.74431 2.23263 15.42407 -0.054595 0.070793 0.090763 0.48642 5.07362 2.56712 -0.006652 -0.012419 0.009426 0.68239 5.13945 10.10047 -0.287654 0.177643 -0.488596 2.99592 7.23511 6.28094 -0.015190 0.058347 -0.025746 3.68727 6.70350 13.20482 -0.044552 0.149571 -0.226804 1.60715 7.43449 2.49554 0.004563 -0.002157 0.009021 1.39514 7.58721 9.65202 -0.035905 0.123382 0.021191 4.10124 9.67208 6.28252 0.019734 -0.035250 0.005610 3.66896 9.20472 13.85336 -0.000523 0.062709 -0.001725 4.63566 7.89038 4.34491 0.022719 0.003872 0.012594 4.27747 8.48321 11.32740 0.275428 0.087513 -0.205644 2.26703 9.11407 4.49902 -0.026720 0.025832 0.013812 1.81599 8.41323 12.17022 -0.079499 0.030083 -0.045708 2.69151 5.62938 8.39388 0.071554 0.022346 -0.088839 0.27148 6.26216 7.65740 -0.022207 0.063350 -0.096414 8.96731 5.22926 15.90509 0.020815 -0.134192 0.300101 5.42859 9.62889 2.44543 0.010984 -0.007925 -0.001343 5.59987 0.78541 10.34024 0.082390 -0.041007 0.239026 7.95691 1.90265 6.00586 -0.029828 0.033394 0.021593 7.64681 1.95318 13.02851 0.028384 -0.012461 0.030783 6.33020 2.31104 2.53359 -0.012743 0.020718 -0.006043 6.41125 3.16724 9.60722 0.088694 -0.061455 0.177824 8.55761 4.33848 6.64003 -0.015248 -0.096286 -0.050646 8.99611 4.16387 13.72684 -0.034328 -0.019364 -0.032896 9.49345 3.21236 4.35201 0.059071 -0.028903 -0.016627 9.21417 3.18482 11.40914 1.075411 -0.329904 -1.732648 6.97112 3.95283 4.55476 -0.053446 0.014971 -0.005879 6.87347 4.24095 12.05155 0.018664 0.012302 0.012944 7.38561 0.95345 8.42688 -0.085757 0.023615 0.066446 6.50644 0.96110 15.24393 0.025369 0.032129 0.072477 4.94423 1.81539 7.91366 0.069592 0.014285 0.072905 3.83919 1.47896 15.50730 0.052683 0.029009 0.080384 5.39188 4.76836 2.47371 -0.007372 0.001045 -0.025240 5.71996 5.64559 10.25988 -0.176938 0.056377 -0.339577 8.04192 6.78240 5.88734 -0.035691 0.048711 -0.013692 8.16458 6.99039 13.71472 -0.011892 0.003628 -0.036353 6.37031 7.17392 2.51569 0.013583 0.012701 -0.000437 6.31022 8.09821 9.62411 -0.007097 0.117290 -0.066662 8.65981 9.20799 6.59356 0.009229 -0.033150 0.002382 8.64056 9.52648 13.90708 -0.012178 0.049484 0.045202 9.59077 8.13619 4.28109 0.071033 -0.024876 0.001123 9.11864 8.07752 11.38299 -0.760346 0.370105 1.719274 7.07350 8.86620 4.48648 -0.062408 0.039992 -0.019465 6.74991 8.82871 12.16153 0.014930 -0.000372 0.009512 7.55532 6.06459 8.42570 -0.013389 -0.009942 -0.020426 6.51736 5.63769 15.26058 0.227898 0.224560 -0.906843 5.06044 6.64361 7.82687 0.001335 0.019604 -0.061441 3.98026 5.82506 15.86730 2.162571 -0.869875 1.568135 5.55835 3.35023 16.21850 -0.279773 -1.267746 -0.314856 5.26546 2.58348 13.63042 0.011340 0.074938 -0.033154 8.06742 7.57686 16.35973 -0.003169 -0.000639 0.054181 1.17758 3.57341 15.78720 -0.070010 0.006948 0.018562 1.64226 6.27294 14.71615 -0.163655 0.119933 -0.076190 6.33103 5.05711 17.76658 -2.325009 0.418543 4.143437 3.92068 6.49542 18.56589 -11.311658 6.562634 -5.290069 0.99677 1.09538 2.51430 0.003086 -0.017208 -0.009646 1.93781 2.90544 1.70088 0.007793 -0.015143 0.000791 0.92650 5.96792 2.56807 0.009889 0.010172 -0.007413 2.03831 7.68318 1.66149 0.000894 -0.015120 0.008485 5.76374 0.82128 2.53251 0.002505 -0.017198 -0.024048 6.70644 2.57656 1.67841 0.000051 -0.011965 0.009702 5.76637 5.69054 2.53888 0.012929 0.017446 -0.006730 6.75992 7.42664 1.66255 0.003633 -0.017811 0.010941 5.98980 2.19808 13.09105 0.059284 -0.029144 -0.039457 0.79868 0.12409 14.51197 0.018523 0.000488 -0.001938 7.47327 8.34018 16.26731 -0.002786 0.007348 0.014394 1.45625 2.63624 15.83138 0.026692 -0.011844 -0.001794 1.21708 5.95398 15.53020 0.011874 -0.026525 0.081145 7.17074 5.15551 18.05909 4.332201 0.747754 1.571597 4.61045 6.09688 18.87804 7.498302 -4.291650 1.536343 3.28906 6.83469 17.42722 4.166017 -2.545626 3.886701 ----------------------------------------------------------------------------------- total drift: 0.087692 0.050510 0.026135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -842.1624268836 eV energy without entropy= -842.1754855270 energy(sigma->0) = -842.16677976 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.607 0.928 0.473 2.007 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.981 0.500 2.109 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.624 0.990 0.520 2.134 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.519 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.952 0.476 2.048 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.600 0.897 0.437 1.934 29 0.624 0.959 0.477 2.060 30 0.627 0.977 0.495 2.099 31 0.631 0.996 0.529 2.156 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.238 2.998 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.991 0.006 4.233 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.240 2.957 0.006 4.203 63 1.239 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 1.242 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.241 75 1.232 3.005 0.005 4.241 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.008 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.241 3.000 0.007 4.248 93 1.231 3.007 0.005 4.242 94 1.245 2.871 0.004 4.121 95 1.233 3.013 0.005 4.252 96 1.245 2.986 0.010 4.241 97 1.243 2.956 0.011 4.210 98 1.246 2.957 0.011 4.214 99 1.244 2.962 0.011 4.217 100 1.231 3.108 0.011 4.350 101 1.226 2.947 0.010 4.183 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.158 115 0.173 0.009 0.001 0.182 116 0.192 0.011 0.001 0.204 117 0.081 0.001 0.000 0.082 -------------------------------------------------- tot 108.12 239.49 16.18 363.79 total amount of memory used by VASP MPI-rank0 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. 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): 1098.781 User time (sec): 906.728 System time (sec): 192.053 Elapsed time (sec): 1099.727 Maximum memory used (kb): 942204. Average memory used (kb): N/A Minor page faults: 308325 Major page faults: 0 Voluntary context switches: 23975