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 17:38:48 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 0.300 0.087 0.608- 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 1.59 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 43 1.64 39 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 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 55 1.62 57 1.62 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 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.655 0.650- 92 1.63 97 1.64 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 1.67 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.857 0.545- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.575 0.508 0.694- 92 1.63 95 1.63 94 1.64 100 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.551- 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 0.436 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 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.636- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.388 0.689 0.567- 14 1.63 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.375 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- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.857 0.519- 14 1.63 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.66 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.202 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 0.924 0.429 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.097 0.650- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.661- 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 0.844 0.720 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 0.980 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.67 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.677 0.572 0.645- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.585 0.679- 31 1.64 10 1.67 95 0.568 0.341 0.690- 30 1.61 31 1.63 96 0.540 0.262 0.581- 110 0.98 30 1.65 97 0.828 0.776 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.184 0.649 0.634- 114 0.98 10 1.63 100 0.636 0.536 0.758- 115 0.97 31 1.65 101 0.401 0.659 0.793- 117 0.96 116 0.98 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.078 0.013 0.619- 45 0.98 112 0.769 0.856 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.131 0.610 0.665- 99 0.98 115 0.735 0.539 0.762- 100 0.97 116 0.494 0.623 0.800- 101 0.98 117 0.396 0.659 0.752- 101 0.96 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 0.300455070 0.087028390 0.608047600 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344153550 0.345088130 0.536148610 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336133030 0.589668000 0.619030030 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346582400 0.836813770 0.539442130 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813847220 0.122878510 0.617013460 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838256820 0.353993320 0.535958170 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.821361020 0.655411720 0.649576470 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841849010 0.856974580 0.544557400 0.966457900 0.387172350 0.650929040 0.541945860 0.212825880 0.647931950 0.574759400 0.508108630 0.693543750 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299268880 0.185593680 0.551433510 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358640500 0.435981980 0.594648060 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197920450 0.407074000 0.513350000 0.266469850 0.070596270 0.356161400 0.148837860 0.070917620 0.636440350 0.013143400 0.145037230 0.335993460 0.895206980 0.232072250 0.658866120 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387589860 0.688796310 0.566513800 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375080100 0.944434760 0.590962430 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187417750 0.857273220 0.519209270 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925402930 0.537997100 0.679547070 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785328910 0.201914180 0.556302080 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.924103710 0.428983040 0.585761240 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705439860 0.436234830 0.514380310 0.757940430 0.097847130 0.359697430 0.667481410 0.096932560 0.650318950 0.507396410 0.186302410 0.337791170 0.392044500 0.148335000 0.661272150 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.844404070 0.719681100 0.585027830 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886890240 0.979775220 0.593692030 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692972070 0.906670670 0.519270160 0.775356140 0.622372230 0.359647080 0.676902330 0.572137290 0.645281870 0.519321740 0.681792840 0.334086530 0.428943920 0.585480370 0.678915470 0.567666370 0.340811060 0.690114450 0.539688880 0.262392570 0.580570420 0.827976520 0.775865380 0.698169140 0.122979010 0.365225850 0.672582930 0.183702340 0.649183210 0.633934520 0.635946690 0.535576340 0.758012920 0.401090240 0.658923250 0.792769390 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 0.616000260 0.224848960 0.557979040 0.078408650 0.013147870 0.618944010 0.769337390 0.856147210 0.694883180 0.149764270 0.268486220 0.674757600 0.131235640 0.609668600 0.665361920 0.735486580 0.538557180 0.761828420 0.493594760 0.622651130 0.800191150 0.396019650 0.659106950 0.751763900 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 0.30045507 0.08702839 0.60804760 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34415355 0.34508813 0.53614861 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33613303 0.58966800 0.61903003 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34658240 0.83681377 0.53944213 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81384722 0.12287851 0.61701346 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83825682 0.35399332 0.53595817 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82136102 0.65541172 0.64957647 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84184901 0.85697458 0.54455740 0.96645790 0.38717235 0.65092904 0.54194586 0.21282588 0.64793195 0.57475940 0.50810863 0.69354375 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29926888 0.18559368 0.55143351 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35864050 0.43598198 0.59464806 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19792045 0.40707400 0.51335000 0.26646985 0.07059627 0.35616140 0.14883786 0.07091762 0.63644035 0.01314340 0.14503723 0.33599346 0.89520698 0.23207225 0.65886612 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38758986 0.68879631 0.56651380 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37508010 0.94443476 0.59096243 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18741775 0.85727322 0.51920927 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92540293 0.53799710 0.67954707 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78532891 0.20191418 0.55630208 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92410371 0.42898304 0.58576124 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70543986 0.43623483 0.51438031 0.75794043 0.09784713 0.35969743 0.66748141 0.09693256 0.65031895 0.50739641 0.18630241 0.33779117 0.39204450 0.14833500 0.66127215 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84440407 0.71968110 0.58502783 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88689024 0.97977522 0.59369203 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69297207 0.90667067 0.51927016 0.77535614 0.62237223 0.35964708 0.67690233 0.57213729 0.64528187 0.51932174 0.68179284 0.33408653 0.42894392 0.58548037 0.67891547 0.56766637 0.34081106 0.69011445 0.53968888 0.26239257 0.58057042 0.82797652 0.77586538 0.69816914 0.12297901 0.36522585 0.67258293 0.18370234 0.64918321 0.63393452 0.63594669 0.53557634 0.75801292 0.40109024 0.65892325 0.79276939 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 0.61600026 0.22484896 0.55797904 0.07840865 0.01314787 0.61894401 0.76933739 0.85614721 0.69488318 0.14976427 0.26848622 0.67475760 0.13123564 0.60966860 0.66536192 0.73548658 0.53855718 0.76182842 0.49359476 0.62265113 0.80019115 0.39601965 0.65910695 0.75176390 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.92773035 0.84803248 14.24514460 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35354232 3.36264917 12.56071807 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27538781 5.74591369 14.50243745 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37720981 8.15418116 12.63787760 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93038774 1.19736752 14.45519390 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16824270 3.44942419 12.55625650 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00360461 6.38654153 15.21806967 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20324615 8.35063454 12.75771651 9.41747504 3.77273127 15.24975725 5.28089388 2.07384348 15.17954239 5.60063952 4.95117309 16.24812104 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.91617173 1.80848421 12.91880781 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49470780 4.24834793 13.93122446 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92860020 3.96665932 12.02659953 2.59656749 0.68791265 8.34403531 1.45032374 0.69104398 14.91032086 0.12807350 1.41328918 7.87154726 8.72318328 2.26138627 15.43570462 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77679962 6.71185166 13.27210402 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65490052 9.20287452 13.84487870 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82625853 8.35354458 12.16386863 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01742228 5.24241590 15.92021130 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65249620 1.96751638 13.03286711 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.00476226 4.18014802 13.72302689 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87403174 4.25081178 12.05073730 7.38561409 0.95345375 8.42687629 6.50415245 0.94454188 15.23546426 4.94423299 1.81539030 7.91366344 3.82020706 1.44542371 15.49207232 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.22814347 7.01280294 13.70584479 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64214230 9.54724327 13.90882690 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75254160 8.83488914 12.16529514 7.55531834 6.06459417 8.42569670 6.59595291 5.57508884 15.11745716 5.06043722 6.64360761 7.82687232 4.17976682 5.70510808 15.90541438 5.53152276 3.32097203 16.16778050 5.25890115 2.55683717 13.60141802 8.06806816 7.56028054 16.35648320 1.19834683 3.55887755 15.75705766 1.79005439 6.32584894 14.85161508 6.19686805 5.21882724 17.75848413 3.90835165 6.42075900 18.57274758 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 6.00250365 2.19100022 13.07215440 0.76403898 0.12811705 14.50042220 7.49666972 8.34257238 16.27950078 1.45935097 2.61621564 15.80800513 1.27880207 5.94080593 15.58788615 7.16681659 5.24787350 17.84787244 4.80974529 6.06731186 18.74662220 3.85894220 6.42254904 17.61208408 -------------------------------------------------------------------------------------------------------- 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 1352 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236601E+04 (-0.2386811E+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 = 46177.92601360 -Hartree energ DENC = -76280.36800739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18832740 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01641265 eigenvalues EBANDS = -1934.22194446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.60071822 eV energy without entropy = 4236.58430556 energy(sigma->0) = 4236.59524733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4667906E+04 (-0.4568612E+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 = 46177.92601360 -Hartree energ DENC = -76280.36800739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18832740 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02149214 eigenvalues EBANDS = -6602.13276551 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.30502335 eV energy without entropy = -431.32651549 energy(sigma->0) = -431.31218740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5119402E+03 (-0.5097527E+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 = 46177.92601360 -Hartree energ DENC = -76280.36800739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18832740 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01303754 eigenvalues EBANDS = -7114.06449878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.24521122 eV energy without entropy = -943.25824876 energy(sigma->0) = -943.24955707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215746E+02 (-0.1211224E+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 = 46177.92601360 -Hartree energ DENC = -76280.36800739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18832740 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01284346 eigenvalues EBANDS = -7126.22176814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.40267466 eV energy without entropy = -955.41551812 energy(sigma->0) = -955.40695581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3988788E+00 (-0.3983453E+00) number of electron 559.9999840 magnetization augmentation part 51.8933926 magnetization Broyden mixing: rms(total) = 0.81279E+01 rms(broyden)= 0.81223E+01 rms(prec ) = 0.84393E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -76280.36800739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18832740 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01280084 eigenvalues EBANDS = -7126.62060432 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.80155345 eV energy without entropy = -955.81435430 energy(sigma->0) = -955.80582040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080764E+03 (-0.4704320E+02) number of electron 559.9999870 magnetization augmentation part 42.2578055 magnetization Broyden mixing: rms(total) = 0.37655E+01 rms(broyden)= 0.37632E+01 rms(prec ) = 0.37982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -77583.23216648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12594858 PAW double counting = 45931.17621302 -45534.55603062 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5775.89385279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.72510788 eV energy without entropy = -847.73670370 energy(sigma->0) = -847.72897315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4661916E+00 (-0.1449059E+01) number of electron 559.9999872 magnetization augmentation part 41.5745627 magnetization Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14613E+01 rms(prec ) = 0.14895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.2789 1.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -77790.48906283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.31597913 PAW double counting = 65638.81864035 -65241.88739033 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.67186310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25891632 eV energy without entropy = -847.27051218 energy(sigma->0) = -847.26278160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3335406E+00 (-0.9684406E-01) number of electron 559.9999871 magnetization augmentation part 41.7884335 magnetization Broyden mixing: rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00 rms(prec ) = 0.61054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 1.0865 1.0865 2.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -77885.58967419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.26249156 PAW double counting = 75680.85257816 -75283.98328987 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.12226179 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.92537568 eV energy without entropy = -846.93697154 energy(sigma->0) = -846.92924096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4667731E-01 (-0.4068375E-01) number of electron 559.9999871 magnetization augmentation part 41.7133617 magnetization Broyden mixing: rms(total) = 0.85407E-01 rms(broyden)= 0.85361E-01 rms(prec ) = 0.95995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.5216 1.0377 1.0377 1.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78008.06372061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16711397 PAW double counting = 83523.15655901 -83126.86449966 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5370.92893154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87869836 eV energy without entropy = -846.89029423 energy(sigma->0) = -846.88256365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6659176E-02 (-0.7398298E-02) number of electron 559.9999871 magnetization augmentation part 41.6698916 magnetization Broyden mixing: rms(total) = 0.59714E-01 rms(broyden)= 0.59685E-01 rms(prec ) = 0.67861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.5542 1.6571 1.0267 1.0267 0.6456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78030.83022294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72654521 PAW double counting = 83101.28595768 -82704.95803226 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5348.76438570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88535754 eV energy without entropy = -846.89695341 energy(sigma->0) = -846.88922283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7583285E-04 (-0.6719871E-03) number of electron 559.9999871 magnetization augmentation part 41.6835628 magnetization Broyden mixing: rms(total) = 0.34092E-01 rms(broyden)= 0.34089E-01 rms(prec ) = 0.42855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.5080 2.2306 1.0341 1.0341 1.0081 1.0081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78040.99738949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82586088 PAW double counting = 82891.53705267 -82495.12883983 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5338.77674641 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88528171 eV energy without entropy = -846.89687757 energy(sigma->0) = -846.88914700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1458121E-02 (-0.6979391E-03) number of electron 559.9999871 magnetization augmentation part 41.6838243 magnetization Broyden mixing: rms(total) = 0.11895E-01 rms(broyden)= 0.11883E-01 rms(prec ) = 0.20977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 2.9397 2.5221 1.1442 1.1442 0.9009 0.9203 0.9203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78057.42199812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96640873 PAW double counting = 82569.28775241 -82172.81416611 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5322.55951719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88673983 eV energy without entropy = -846.89833570 energy(sigma->0) = -846.89060512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3709232E-02 (-0.4476612E-03) number of electron 559.9999871 magnetization augmentation part 41.6890143 magnetization Broyden mixing: rms(total) = 0.13551E-01 rms(broyden)= 0.13545E-01 rms(prec ) = 0.17672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 3.1155 2.5423 1.1320 1.1320 1.1463 1.1463 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78069.70819325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03455935 PAW double counting = 82465.48287711 -82068.95947016 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5310.39500257 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89044906 eV energy without entropy = -846.90204493 energy(sigma->0) = -846.89431435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4424783E-02 (-0.2988702E-03) number of electron 559.9999871 magnetization augmentation part 41.6888927 magnetization Broyden mixing: rms(total) = 0.94258E-02 rms(broyden)= 0.94175E-02 rms(prec ) = 0.12259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5791 3.4502 2.4823 2.0572 1.1266 1.1266 0.9021 1.0393 1.0139 1.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78076.88254171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05855577 PAW double counting = 82514.94695805 -82118.42185733 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5303.25076909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89487384 eV energy without entropy = -846.90646971 energy(sigma->0) = -846.89873913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4655505E-02 (-0.1098651E-03) number of electron 559.9999871 magnetization augmentation part 41.6864524 magnetization Broyden mixing: rms(total) = 0.33492E-02 rms(broyden)= 0.33431E-02 rms(prec ) = 0.54045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7025 4.7687 2.7538 2.4971 1.0881 1.0881 1.0719 1.0719 0.9027 0.9027 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78084.63429499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09284749 PAW double counting = 82603.26114317 -82206.74420202 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5295.52980348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89952935 eV energy without entropy = -846.91112522 energy(sigma->0) = -846.90339464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2534654E-02 (-0.4484359E-04) number of electron 559.9999871 magnetization augmentation part 41.6853381 magnetization Broyden mixing: rms(total) = 0.36853E-02 rms(broyden)= 0.36838E-02 rms(prec ) = 0.43736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7163 5.3225 2.8291 2.4684 1.0449 1.0449 1.2478 1.0099 1.0099 1.1026 0.8605 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78089.12703608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09808795 PAW double counting = 82630.34598285 -82233.83339915 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5291.04048004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90206400 eV energy without entropy = -846.91365987 energy(sigma->0) = -846.90592929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1092884E-02 (-0.2142881E-04) number of electron 559.9999871 magnetization augmentation part 41.6853568 magnetization Broyden mixing: rms(total) = 0.25332E-02 rms(broyden)= 0.25315E-02 rms(prec ) = 0.30100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7049 5.6069 2.8128 2.4573 1.4012 1.0099 1.0099 1.1886 1.1886 1.0484 1.0484 0.8438 0.8438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78090.28526592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09266736 PAW double counting = 82613.42730385 -82216.91554232 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.87710032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90315688 eV energy without entropy = -846.91475275 energy(sigma->0) = -846.90702217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.6891160E-03 (-0.3145603E-05) number of electron 559.9999871 magnetization augmentation part 41.6856934 magnetization Broyden mixing: rms(total) = 0.13489E-02 rms(broyden)= 0.13487E-02 rms(prec ) = 0.17395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8497 6.7565 3.1559 2.4944 2.4944 0.9728 0.9728 1.1760 1.1760 1.0219 1.0219 0.9681 0.9681 0.8669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78090.95439910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08936741 PAW double counting = 82603.00425138 -82206.49267917 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.20516698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90384600 eV energy without entropy = -846.91544187 energy(sigma->0) = -846.90771129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5665311E-03 (-0.4017000E-05) number of electron 559.9999871 magnetization augmentation part 41.6859985 magnetization Broyden mixing: rms(total) = 0.67767E-03 rms(broyden)= 0.67687E-03 rms(prec ) = 0.84691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8522 7.0574 3.4176 2.6156 2.4743 0.9879 0.9879 1.1958 1.1958 1.0261 1.0261 1.1047 1.1047 0.8684 0.8684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78091.69647918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08692729 PAW double counting = 82596.92072400 -82200.40997937 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.46038573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90441253 eV energy without entropy = -846.91600840 energy(sigma->0) = -846.90827782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1133142E-03 (-0.3123728E-05) number of electron 559.9999871 magnetization augmentation part 41.6857408 magnetization Broyden mixing: rms(total) = 0.65801E-03 rms(broyden)= 0.65693E-03 rms(prec ) = 0.73846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8186 7.3242 3.5908 2.8156 2.4798 1.2302 1.2302 0.9825 0.9825 1.2385 1.0161 1.0161 0.9130 0.9130 0.8048 0.7415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78091.88098510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08956550 PAW double counting = 82598.31854583 -82201.80782151 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.27861102 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90452585 eV energy without entropy = -846.91612172 energy(sigma->0) = -846.90839114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3957757E-04 (-0.3399651E-06) number of electron 559.9999871 magnetization augmentation part 41.6858788 magnetization Broyden mixing: rms(total) = 0.57624E-03 rms(broyden)= 0.57620E-03 rms(prec ) = 0.62419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8221 7.3687 3.7728 2.8193 2.4516 1.7477 1.2058 1.2058 1.0526 1.0526 0.8564 0.8757 0.8757 0.9655 0.9655 0.9686 0.9686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78091.94252682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08943203 PAW double counting = 82597.29384412 -82200.78202329 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.21807192 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90456542 eV energy without entropy = -846.91616129 energy(sigma->0) = -846.90843071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2042304E-04 (-0.2084297E-06) number of electron 559.9999871 magnetization augmentation part 41.6859127 magnetization Broyden mixing: rms(total) = 0.26172E-03 rms(broyden)= 0.26160E-03 rms(prec ) = 0.29746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8970 7.7262 4.6563 2.9499 2.4959 2.2839 0.9879 0.9879 1.1612 1.1612 0.9976 0.9976 1.1086 1.0211 1.0211 0.9916 0.8509 0.8509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78091.99163910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09000735 PAW double counting = 82599.65424169 -82203.14186919 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.17010706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90458585 eV energy without entropy = -846.91618172 energy(sigma->0) = -846.90845114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9127245E-05 (-0.1544284E-06) number of electron 559.9999871 magnetization augmentation part 41.6859127 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.92601360 -Hartree energ DENC = -78092.05965625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09085987 PAW double counting = 82600.28060756 -82203.76798176 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.10320486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90459497 eV energy without entropy = -846.91619084 energy(sigma->0) = -846.90846026 -------------------------------------------------------------------------------------------------------- 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 -90.3469 2 -90.3190 3 -90.2605 4 -89.9557 5 -90.0988 6 -90.2303 7 -90.4548 8 -90.1972 9 -90.2566 10 -90.2881 11 -89.9280 12 -90.4835 13 -90.2174 14 -90.3864 15 -90.4809 16 -90.3012 17 -91.2309 18 -89.9698 19 -90.4262 20 -90.2020 21 -90.5108 22 -90.2645 23 -90.1870 24 -90.7107 25 -89.9488 26 -90.6162 27 -90.1957 28 -91.2304 29 -90.8396 30 -90.6556 31 -90.5863 32 -75.4400 33 -76.3815 34 -76.1659 35 -76.0569 36 -76.4529 37 -76.1556 38 -76.1558 39 -75.9748 40 -76.0665 41 -76.2716 42 -76.0754 43 -75.7716 44 -76.2217 45 -76.3629 46 -76.2251 47 -76.8123 48 -75.4680 49 -76.0046 50 -76.1147 51 -76.2121 52 -76.4202 53 -76.2074 54 -76.1733 55 -76.2422 56 -76.0541 57 -76.3625 58 -76.0553 59 -76.3897 60 -76.1372 61 -76.0870 62 -76.5788 63 -75.4695 64 -76.5390 65 -76.1478 66 -76.9769 67 -76.5057 68 -76.4577 69 -76.1303 70 -76.6470 71 -76.0775 72 -76.4029 73 -76.0621 74 -76.5824 75 -76.2963 76 -76.8251 77 -76.3115 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.036312 0.102077 0.017806 3.63426 1.19171 7.19257 -0.077377 -0.055064 -0.095973 2.92773 0.84803 14.24514 -0.011051 0.023791 -0.012148 0.97123 3.85722 3.50329 -0.011083 -0.027212 -0.039943 0.90298 3.70573 10.83359 -0.108140 0.519824 -0.635039 3.41744 3.59745 5.35298 -0.004316 0.012518 -0.095463 3.35354 3.36265 12.56072 0.074415 0.036346 -0.008736 1.24822 6.13428 8.94548 -0.102013 -0.186713 0.222632 3.69168 6.06675 7.18110 -0.040098 0.005223 0.026149 3.27539 5.74591 14.50244 0.057262 0.036131 0.108848 1.09875 8.71490 3.43082 -0.001787 -0.012495 -0.054739 0.85291 8.51974 10.85694 0.480022 -0.357869 -0.017111 3.49687 8.47842 5.34982 -0.014419 -0.036761 -0.099756 3.37721 8.15418 12.63788 0.050739 -0.061575 -0.028704 6.08082 1.67149 9.05690 0.021979 -0.046533 -0.235918 8.46497 0.94761 7.21716 0.065760 -0.031775 -0.133079 7.93039 1.19737 14.45519 0.045911 -0.042479 -0.050162 5.80672 3.57953 3.47663 0.043197 -0.015005 -0.027793 5.83939 4.12208 10.79654 -0.271432 0.865731 -0.207534 8.24510 3.37049 5.37307 0.017675 0.063552 -0.098930 8.16824 3.44942 12.55626 0.026360 0.036432 0.007138 6.15272 6.59847 9.01979 -0.059783 -0.090705 0.097223 8.52731 5.87548 7.14392 0.068026 0.016451 0.009405 8.00360 6.38654 15.21807 0.066677 -0.000294 -0.045963 5.87792 8.45681 3.45466 0.041562 -0.007164 -0.017607 5.74215 8.99612 10.84903 0.403113 -0.658749 0.616299 8.34349 8.26946 5.30158 -0.000419 0.009250 -0.122300 8.20325 8.35063 12.75772 -0.003365 0.084878 -0.032878 9.41748 3.77273 15.24976 0.030986 0.001013 -0.042611 5.28089 2.07384 15.17954 -0.033805 -0.082377 -0.046837 5.60064 4.95117 16.24812 0.074506 -0.017543 -0.070582 0.68906 0.15158 2.41805 -0.010629 -0.018399 0.025814 0.78567 0.28331 10.26951 -0.081992 -0.050175 0.058774 2.92915 2.34931 6.28508 0.005601 0.002427 0.044030 2.91617 1.80848 12.91881 -0.050406 0.013683 -0.023750 1.49618 2.62137 2.51760 0.004472 0.039969 0.016478 1.51343 2.69829 9.71899 -0.027561 -0.174176 -0.068406 4.06631 4.77389 6.27283 0.022402 -0.068570 -0.002895 3.49471 4.24835 13.93122 0.027827 -0.070417 0.008669 4.52441 3.01355 4.30959 0.029406 -0.022426 0.019936 4.36128 3.65678 11.25752 -0.497002 -0.676536 1.191577 2.16173 4.24702 4.55125 -0.036294 0.020047 0.026972 1.92860 3.96666 12.02660 0.000053 0.016657 0.007736 2.59657 0.68791 8.34404 0.014150 -0.005090 -0.000326 1.45032 0.69104 14.91032 -0.012412 -0.012803 0.010080 0.12807 1.41329 7.87155 -0.025394 0.022720 -0.003889 8.72318 2.26139 15.43570 -0.012919 -0.008006 0.023198 0.48642 5.07362 2.56712 -0.004609 -0.018401 0.030107 0.68239 5.13945 10.10047 -0.281214 0.155277 -0.460091 2.99592 7.23511 6.28094 -0.013229 0.046799 -0.001169 3.77680 6.71185 13.27210 -0.067185 0.021844 0.003434 1.60715 7.43449 2.49554 0.003365 0.004562 0.027638 1.39514 7.58721 9.65202 -0.061566 0.126504 -0.040356 4.10124 9.67208 6.28252 0.020554 -0.020716 0.033248 3.65490 9.20287 13.84488 -0.009704 -0.020919 0.003212 4.63566 7.89038 4.34491 0.010838 0.003731 0.039179 4.27747 8.48321 11.32740 0.197412 -0.049976 -0.048171 2.26703 9.11407 4.49902 -0.013166 0.025268 0.040847 1.82626 8.35354 12.16387 -0.038942 0.030112 0.010375 2.69151 5.62938 8.39388 0.065197 0.017512 -0.064555 0.27148 6.26216 7.65740 -0.015391 0.058513 -0.077563 9.01742 5.24242 15.92021 0.014667 -0.067521 0.041518 5.42859 9.62889 2.44543 0.011796 -0.013732 0.018536 5.59987 0.78541 10.34024 0.072629 -0.058329 0.256026 7.95691 1.90265 6.00586 -0.025596 0.019198 0.050126 7.65250 1.96752 13.03287 0.000691 0.017536 0.017586 6.33020 2.31104 2.53359 -0.014452 0.026047 0.013804 6.41125 3.16724 9.60722 0.086051 -0.051393 0.207795 8.55761 4.33848 6.64003 -0.013190 -0.087032 -0.026253 9.00476 4.18015 13.72303 0.025355 -0.009730 -0.003195 9.49345 3.21236 4.35201 0.046555 -0.033141 0.010197 9.21417 3.18482 11.40914 1.087543 -0.316771 -1.735055 6.97112 3.95283 4.55476 -0.039001 0.012805 0.022091 6.87403 4.25081 12.05074 0.024760 -0.018904 0.003587 7.38561 0.95345 8.42688 -0.093164 0.026867 0.090994 6.50415 0.94454 15.23546 0.007036 -0.045903 -0.000169 4.94423 1.81539 7.91366 0.081345 0.016622 0.098182 3.82021 1.44542 15.49207 0.007349 0.060630 -0.000383 5.39188 4.76836 2.47371 -0.006487 -0.005402 -0.002532 5.71996 5.64559 10.25988 -0.200461 0.062486 -0.336758 8.04192 6.78240 5.88734 -0.033765 0.038401 0.010838 8.22814 7.01280 13.70584 0.038512 -0.030513 -0.052547 6.37031 7.17392 2.51569 0.011930 0.020878 0.019532 6.31022 8.09821 9.62411 -0.005518 0.134466 -0.031418 8.65981 9.20799 6.59356 0.012503 -0.017486 0.031663 8.64214 9.54724 13.90883 0.037920 0.000137 -0.012727 9.59077 8.13619 4.28109 0.058567 -0.027462 0.027409 9.11864 8.07752 11.38299 -0.637656 0.515252 1.571701 7.07350 8.86620 4.48648 -0.048531 0.039426 0.007639 6.75254 8.83489 12.16530 -0.008638 -0.019855 -0.030593 7.55532 6.06459 8.42570 -0.026368 -0.005842 0.005284 6.59595 5.57509 15.11746 0.001593 -0.038824 -0.199572 5.06044 6.64361 7.82687 0.014703 0.023876 -0.036476 4.17977 5.70511 15.90541 -0.024232 -0.016868 -0.050388 5.53152 3.32097 16.16778 0.087140 0.052145 -0.066283 5.25890 2.55684 13.60142 -0.069584 -0.041460 -0.077311 8.06807 7.56028 16.35648 -0.076225 -0.043548 0.004575 1.19835 3.55888 15.75706 0.011119 -0.011432 -0.000846 1.79005 6.32585 14.85162 0.099220 -0.107519 0.052877 6.19687 5.21883 17.75848 -0.094993 0.196684 -0.053169 3.90835 6.42076 18.57275 0.123213 0.073057 1.139697 0.99677 1.09538 2.51430 0.003742 -0.015411 -0.014583 1.93781 2.90544 1.70088 0.007938 -0.015370 -0.007108 0.92650 5.96792 2.56807 0.010634 0.010966 -0.012800 2.03831 7.68318 1.66149 0.000887 -0.016597 0.001440 5.76374 0.82128 2.53251 0.003617 -0.014743 -0.029061 6.70644 2.57656 1.67841 0.000274 -0.011760 0.000763 5.76637 5.69054 2.53888 0.013802 0.017919 -0.012704 6.75992 7.42664 1.66255 0.004114 -0.019985 0.002343 6.00250 2.19100 13.07215 0.000568 -0.016935 -0.044331 0.76404 0.12812 14.50042 -0.008396 -0.006736 -0.002864 7.49667 8.34257 16.27950 0.003185 -0.050749 -0.031687 1.45935 2.61622 15.80801 0.018650 0.002989 0.003905 1.27880 5.94081 15.58789 0.125776 0.040654 0.058045 7.16682 5.24787 17.84787 -0.113079 0.076001 -0.010471 4.80975 6.06731 18.74662 -0.406827 0.192366 -0.037595 3.85894 6.42255 17.61208 -0.216295 0.087624 -0.565106 ----------------------------------------------------------------------------------- total drift: 0.020887 0.066271 -0.016337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9045949740 eV energy without entropy= -846.9161908441 energy(sigma->0) = -846.90846026 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.989 0.505 2.126 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.962 0.486 2.069 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.947 0.472 2.038 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.944 29 0.624 0.959 0.476 2.058 30 0.629 0.983 0.499 2.111 31 0.624 0.968 0.490 2.082 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 2.979 0.006 4.221 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 4.234 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.202 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 1.235 2.985 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.239 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 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 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 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 2.970 0.008 4.222 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 0.005 4.212 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 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.240 2.988 0.006 4.234 93 1.231 3.007 0.005 4.242 94 1.236 2.970 0.006 4.212 95 1.234 2.996 0.005 4.235 96 1.244 2.986 0.010 4.241 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.242 2.961 0.010 4.214 100 1.240 2.965 0.010 4.215 101 1.248 2.946 0.015 4.210 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.153 0.006 0.000 0.159 117 0.160 0.006 0.000 0.167 -------------------------------------------------- tot 108.13 239.36 16.13 363.62 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): 1033.633 User time (sec): 844.224 System time (sec): 189.409 Elapsed time (sec): 1034.477 Maximum memory used (kb): 941752. Average memory used (kb): N/A Minor page faults: 288013 Major page faults: 0 Voluntary context switches: 22528