./iterations/neb0_image03_iter60_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 16:21:02 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.590 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- 57 1.62 55 1.62 51 1.62 59 1.64 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 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 0.656 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- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.575 0.508 0.694- 92 1.63 95 1.63 94 1.65 100 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.300 0.186 0.552- 3 1.64 7 1.65 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.359 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 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.637- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 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 1.62 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 0.375 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 0.858 0.519- 14 1.64 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.67 24 1.68 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 1.66 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.661- 30 1.62 3 1.64 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.844 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 1.68 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 0.676 0.573 0.646- 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 1.65 10 1.67 95 0.567 0.341 0.690- 30 1.61 31 1.63 96 0.540 0.263 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 0.183 0.649 0.634- 114 0.98 10 1.63 100 0.637 0.533 0.759- 115 0.98 31 1.65 101 0.402 0.660 0.792- 116 0.97 117 0.98 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.079 0.013 0.619- 45 0.98 112 0.769 0.856 0.695- 97 0.97 113 0.150 0.269 0.675- 98 0.98 114 0.129 0.610 0.665- 99 0.98 115 0.737 0.537 0.762- 100 0.98 116 0.492 0.621 0.800- 101 0.97 117 0.396 0.660 0.751- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.300727140 0.087018020 0.608146410 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344509340 0.345357450 0.536179320 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336020960 0.589534580 0.619160740 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346737820 0.836682510 0.539465470 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813692740 0.122713310 0.616928470 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838122970 0.353778320 0.535905190 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.821301130 0.655856670 0.649716510 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841609500 0.856851430 0.544555330 0.966314400 0.387269650 0.650892700 0.541723430 0.212637970 0.648030290 0.574609760 0.507750420 0.694030900 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299821610 0.185774190 0.551586750 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.359070220 0.435592440 0.594797560 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197885870 0.407064790 0.513424180 0.266469850 0.070596270 0.356161400 0.149077460 0.071089310 0.636559390 0.013143400 0.145037230 0.335993460 0.895326650 0.231898670 0.658841390 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387698650 0.688949180 0.566687530 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375369830 0.944327260 0.591027580 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187474400 0.857934980 0.519220270 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925164830 0.538245720 0.679510920 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785307590 0.201695960 0.556224960 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.923675850 0.428896040 0.585741570 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705398780 0.436128720 0.514353920 0.757940430 0.097847130 0.359697430 0.667393320 0.097320170 0.650410490 0.507396410 0.186302410 0.337791170 0.392371460 0.148024560 0.661356370 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.843692230 0.719515160 0.585131080 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886882580 0.979638530 0.593710520 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692952090 0.906724860 0.519244770 0.775356140 0.622372230 0.359647080 0.676401700 0.573056230 0.645797300 0.519321740 0.681792840 0.334086530 0.428609890 0.585292220 0.679022600 0.566695560 0.340579240 0.690381070 0.540238010 0.263202500 0.580853980 0.828285240 0.776422470 0.698228360 0.122742250 0.365210190 0.672685080 0.183491360 0.648919620 0.633718600 0.636794060 0.533127880 0.758670480 0.402293480 0.660418050 0.792332140 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 0.616027750 0.225158510 0.558157750 0.078809260 0.013278430 0.618966040 0.769244420 0.856348290 0.694918380 0.149687110 0.268516260 0.674801000 0.129491890 0.609898390 0.664797250 0.736513540 0.537186580 0.762081980 0.492425450 0.621241620 0.799754440 0.395917660 0.659850240 0.750573680 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 0.30072714 0.08701802 0.60814641 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34450934 0.34535745 0.53617932 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33602096 0.58953458 0.61916074 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34673782 0.83668251 0.53946547 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81369274 0.12271331 0.61692847 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83812297 0.35377832 0.53590519 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82130113 0.65585667 0.64971651 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84160950 0.85685143 0.54455533 0.96631440 0.38726965 0.65089270 0.54172343 0.21263797 0.64803029 0.57460976 0.50775042 0.69403090 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29982161 0.18577419 0.55158675 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35907022 0.43559244 0.59479756 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19788587 0.40706479 0.51342418 0.26646985 0.07059627 0.35616140 0.14907746 0.07108931 0.63655939 0.01314340 0.14503723 0.33599346 0.89532665 0.23189867 0.65884139 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38769865 0.68894918 0.56668753 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37536983 0.94432726 0.59102758 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18747440 0.85793498 0.51922027 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92516483 0.53824572 0.67951092 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78530759 0.20169596 0.55622496 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92367585 0.42889604 0.58574157 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70539878 0.43612872 0.51435392 0.75794043 0.09784713 0.35969743 0.66739332 0.09732017 0.65041049 0.50739641 0.18630241 0.33779117 0.39237146 0.14802456 0.66135637 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84369223 0.71951516 0.58513108 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88688258 0.97963853 0.59371052 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69295209 0.90672486 0.51924477 0.77535614 0.62237223 0.35964708 0.67640170 0.57305623 0.64579730 0.51932174 0.68179284 0.33408653 0.42860989 0.58529222 0.67902260 0.56669556 0.34057924 0.69038107 0.54023801 0.26320250 0.58085398 0.82828524 0.77642247 0.69822836 0.12274225 0.36521019 0.67268508 0.18349136 0.64891962 0.63371860 0.63679406 0.53312788 0.75867048 0.40229348 0.66041805 0.79233214 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 0.61602775 0.22515851 0.55815775 0.07880926 0.01327843 0.61896604 0.76924442 0.85634829 0.69491838 0.14968711 0.26851626 0.67480100 0.12949189 0.60989839 0.66479725 0.73651354 0.53718658 0.76208198 0.49242545 0.62124162 0.79975444 0.39591766 0.65985024 0.75057368 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.93038148 0.84793143 14.24745949 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35700925 3.36527351 12.56143753 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27429576 5.74461360 14.50549969 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37872427 8.15290212 12.63842440 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.92888244 1.19575776 14.45320278 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16693842 3.44732916 12.55501530 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00302103 6.39087727 15.22135049 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20091228 8.34943453 12.75766801 9.41607673 3.77367940 15.24890589 5.27872645 2.07201242 15.18184626 5.59918138 4.94768257 16.25953384 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92155771 1.81024316 12.92239787 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49889513 4.24455212 13.93472690 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92826324 3.96656957 12.02833739 2.59656749 0.68791265 8.34403531 1.45265848 0.69271699 14.91310969 0.12807350 1.41328918 7.87154726 8.72434938 2.25969485 15.43512526 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77785971 6.71334127 13.27617411 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65772374 9.20182701 13.84640502 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82681055 8.35999298 12.16412634 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01510216 5.24483853 15.91936439 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65228846 1.96538998 13.03106037 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.00059306 4.17930026 13.72256606 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87363144 4.24977781 12.05011904 7.38561409 0.95345375 8.42687629 6.50329408 0.94831888 15.23760883 4.94423299 1.81539030 7.91366344 3.82339307 1.44239868 15.49404540 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.22120707 7.01118596 13.70826370 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64206766 9.54591132 13.90926008 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75234691 8.83541719 12.16470031 7.55531834 6.06459417 8.42569670 6.59107461 5.58404328 15.12953249 5.06043722 6.64360761 7.82687232 4.17651192 5.70327469 15.90792419 5.52206288 3.31871310 16.17402679 5.26425205 2.56472938 13.60806117 8.07107643 7.56570900 16.35787059 1.19603976 3.55872496 15.75945080 1.78799853 6.32328043 14.84655657 6.20512509 5.19496866 17.77388923 3.92007640 6.43532481 18.56250383 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 6.00277152 2.19401657 13.07634116 0.76794265 0.12938927 14.50093832 7.49576379 8.34453177 16.28032543 1.45859910 2.61650836 15.80902189 1.26181041 5.94304508 15.57465724 7.17682362 5.23451794 17.85381276 4.79835116 6.05357714 18.73639110 3.85794837 6.42979189 17.58419999 -------------------------------------------------------------------------------------------------------- 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 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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 1351 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) : 0.4236189E+04 (-0.2386758E+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 = 46133.64329825 -Hartree energ DENC = -76236.85929449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15877860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01639960 eigenvalues EBANDS = -1933.83002307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.18907529 eV energy without entropy = 4236.17267570 energy(sigma->0) = 4236.18360876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4666373E+04 (-0.4566654E+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 = 46133.64329825 -Hartree energ DENC = -76236.85929449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15877860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02454482 eigenvalues EBANDS = -6600.21114860 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.18390502 eV energy without entropy = -430.20844984 energy(sigma->0) = -430.19208662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129470E+03 (-0.5107387E+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 = 46133.64329825 -Hartree energ DENC = -76236.85929449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15877860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01227798 eigenvalues EBANDS = -7113.14585595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.13087920 eV energy without entropy = -943.14315719 energy(sigma->0) = -943.13497186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1223047E+02 (-0.1218478E+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 = 46133.64329825 -Hartree energ DENC = -76236.85929449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15877860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01216906 eigenvalues EBANDS = -7125.37621955 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.36135173 eV energy without entropy = -955.37352079 energy(sigma->0) = -955.36540808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4023800E+00 (-0.4018524E+00) number of electron 559.9999880 magnetization augmentation part 51.8918857 magnetization Broyden mixing: rms(total) = 0.81268E+01 rms(broyden)= 0.81211E+01 rms(prec ) = 0.84382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -76236.85929449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15877860 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01214756 eigenvalues EBANDS = -7125.77857806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.76373174 eV energy without entropy = -955.77587929 energy(sigma->0) = -955.76778092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080673E+03 (-0.4704452E+02) number of electron 559.9999906 magnetization augmentation part 42.2549980 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -77539.06294126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.09062478 PAW double counting = 45925.64682702 -45529.02316197 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5775.71989142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.69647779 eV energy without entropy = -847.70807361 energy(sigma->0) = -847.70034306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4643704E+00 (-0.1446424E+01) number of electron 559.9999907 magnetization augmentation part 41.5729020 magnetization Broyden mixing: rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01 rms(prec ) = 0.14892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -77745.79878028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26668527 PAW double counting = 65620.82459905 -65223.88584530 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5580.01083121 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23210738 eV energy without entropy = -847.24370324 energy(sigma->0) = -847.23597267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3331466E+00 (-0.9630854E-01) number of electron 559.9999907 magnetization augmentation part 41.7863357 magnetization Broyden mixing: rms(total) = 0.59334E+00 rms(broyden)= 0.59333E+00 rms(prec ) = 0.61057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0863 1.0863 2.4987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -77840.74663978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.21794002 PAW double counting = 75661.18251927 -75264.30492182 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.61992362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89896083 eV energy without entropy = -846.91055669 energy(sigma->0) = -846.90282612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4512356E-01 (-0.4071816E-01) number of electron 559.9999907 magnetization augmentation part 41.7118818 magnetization Broyden mixing: rms(total) = 0.85525E-01 rms(broyden)= 0.85480E-01 rms(prec ) = 0.96039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.5213 1.0378 1.0378 1.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -77962.80455348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11439494 PAW double counting = 83504.83012240 -83108.53035798 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5371.83550827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85383727 eV energy without entropy = -846.86543314 energy(sigma->0) = -846.85770256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6803483E-02 (-0.7418574E-02) number of electron 559.9999907 magnetization augmentation part 41.6681191 magnetization Broyden mixing: rms(total) = 0.59831E-01 rms(broyden)= 0.59801E-01 rms(prec ) = 0.67912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 2.5535 1.6512 1.0261 1.0261 0.6434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -77985.51789643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67656010 PAW double counting = 83078.75425842 -82682.41927012 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5349.72635783 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86064076 eV energy without entropy = -846.87223662 energy(sigma->0) = -846.86450604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7481851E-04 (-0.6667497E-03) number of electron 559.9999907 magnetization augmentation part 41.6817710 magnetization Broyden mixing: rms(total) = 0.34427E-01 rms(broyden)= 0.34424E-01 rms(prec ) = 0.43103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.5069 2.2229 1.0347 1.0347 1.0107 1.0107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -77995.47603349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77355776 PAW double counting = 82872.53736140 -82476.12294319 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5339.94457353 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86056594 eV energy without entropy = -846.87216180 energy(sigma->0) = -846.86443123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1443571E-02 (-0.7038741E-03) number of electron 559.9999907 magnetization augmentation part 41.6820649 magnetization Broyden mixing: rms(total) = 0.11948E-01 rms(broyden)= 0.11936E-01 rms(prec ) = 0.20991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 2.9367 2.5226 1.1427 1.1427 0.9007 0.9208 0.9208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78011.79689977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91421176 PAW double counting = 82548.80019186 -82152.32051870 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5323.83105977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86200951 eV energy without entropy = -846.87360537 energy(sigma->0) = -846.86587480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3672316E-02 (-0.4460409E-03) number of electron 559.9999907 magnetization augmentation part 41.6872684 magnetization Broyden mixing: rms(total) = 0.13589E-01 rms(broyden)= 0.13583E-01 rms(prec ) = 0.17699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 3.1188 2.5427 1.1283 1.1283 1.1454 1.1454 0.8970 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78023.99636742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98266461 PAW double counting = 82442.89038493 -82046.36052630 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5311.75390275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86568182 eV energy without entropy = -846.87727769 energy(sigma->0) = -846.86954711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4362974E-02 (-0.2975388E-03) number of electron 559.9999907 magnetization augmentation part 41.6872458 magnetization Broyden mixing: rms(total) = 0.95029E-02 rms(broyden)= 0.94947E-02 rms(prec ) = 0.12330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 3.4404 2.4798 2.0607 1.1285 1.1285 0.9070 1.0376 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78031.08540709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00657371 PAW double counting = 82490.65767198 -82094.12549506 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5304.69545343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87004480 eV energy without entropy = -846.88164066 energy(sigma->0) = -846.87391009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4720732E-02 (-0.1121968E-03) number of electron 559.9999907 magnetization augmentation part 41.6847085 magnetization Broyden mixing: rms(total) = 0.33851E-02 rms(broyden)= 0.33789E-02 rms(prec ) = 0.54164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7023 4.7650 2.7520 2.5006 1.0899 1.0899 1.0706 1.0706 0.9068 0.9068 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78038.87942848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04127972 PAW double counting = 82582.06578240 -82185.54232162 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5296.93214266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87476553 eV energy without entropy = -846.88636140 energy(sigma->0) = -846.87863082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2513241E-02 (-0.4515972E-04) number of electron 559.9999907 magnetization augmentation part 41.6836172 magnetization Broyden mixing: rms(total) = 0.37500E-02 rms(broyden)= 0.37486E-02 rms(prec ) = 0.44249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7138 5.3133 2.8285 2.4707 1.0416 1.0416 1.2163 1.0107 1.0107 1.1177 0.8656 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78043.35245101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04648901 PAW double counting = 82608.28782998 -82211.76844668 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5292.46276517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87727877 eV energy without entropy = -846.88887464 energy(sigma->0) = -846.88114406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1063620E-02 (-0.2198323E-04) number of electron 559.9999907 magnetization augmentation part 41.6836575 magnetization Broyden mixing: rms(total) = 0.25631E-02 rms(broyden)= 0.25613E-02 rms(prec ) = 0.30368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6996 5.5897 2.8112 2.4616 1.3365 1.1988 1.1988 1.0084 1.0084 1.0484 1.0484 0.8427 0.8427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78044.48097194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04095805 PAW double counting = 82591.31241951 -82194.79378590 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5291.32902722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87834239 eV energy without entropy = -846.88993826 energy(sigma->0) = -846.88220768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.6742037E-03 (-0.3144555E-05) number of electron 559.9999907 magnetization augmentation part 41.6839793 magnetization Broyden mixing: rms(total) = 0.13656E-02 rms(broyden)= 0.13654E-02 rms(prec ) = 0.17619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8463 6.7325 3.1465 2.4922 2.4922 0.9694 0.9694 1.1735 1.1735 1.0222 1.0222 0.9712 0.9712 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78045.13824753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03780417 PAW double counting = 82580.88923104 -82184.37087496 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.66899442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87901659 eV energy without entropy = -846.89061246 energy(sigma->0) = -846.88288188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5880099E-03 (-0.3986146E-05) number of electron 559.9999907 magnetization augmentation part 41.6842839 magnetization Broyden mixing: rms(total) = 0.70031E-03 rms(broyden)= 0.69956E-03 rms(prec ) = 0.86834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8452 7.0220 3.3852 2.5903 2.4773 0.9854 0.9854 1.1949 1.1949 1.0298 1.0298 1.0998 1.0998 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78045.89506637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03504997 PAW double counting = 82573.96386613 -82177.44638006 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.90913939 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87960460 eV energy without entropy = -846.89120047 energy(sigma->0) = -846.88346989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1103010E-03 (-0.3203164E-05) number of electron 559.9999907 magnetization augmentation part 41.6840561 magnetization Broyden mixing: rms(total) = 0.64725E-03 rms(broyden)= 0.64610E-03 rms(prec ) = 0.73149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8080 7.2719 3.5457 2.7982 2.4807 1.2273 1.2273 0.9813 0.9813 1.2109 0.9248 0.9248 1.0433 0.9729 0.8465 0.6827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78046.07575915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03759612 PAW double counting = 82575.54220359 -82179.02473927 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.73108131 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87971491 eV energy without entropy = -846.89131077 energy(sigma->0) = -846.88358019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4201927E-04 (-0.3162261E-06) number of electron 559.9999907 magnetization augmentation part 41.6841778 magnetization Broyden mixing: rms(total) = 0.56567E-03 rms(broyden)= 0.56563E-03 rms(prec ) = 0.61605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8179 7.3576 3.7488 2.8083 2.4509 1.7118 0.9662 0.9662 1.2072 1.2072 0.9774 0.9774 1.0539 1.0539 0.8570 0.8711 0.8711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78046.13958630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03757234 PAW double counting = 82574.46182809 -82177.94331395 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.66832220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87975692 eV energy without entropy = -846.89135279 energy(sigma->0) = -846.88362221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2285757E-04 (-0.2155678E-06) number of electron 559.9999907 magnetization augmentation part 41.6842130 magnetization Broyden mixing: rms(total) = 0.24780E-03 rms(broyden)= 0.24767E-03 rms(prec ) = 0.28514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 7.7630 4.6486 2.9413 2.4941 2.2736 0.9837 0.9837 1.1576 1.1576 0.9863 0.9863 1.1028 1.0232 1.0232 0.9978 0.8518 0.8518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78046.19615117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03813699 PAW double counting = 82576.82513414 -82180.30601267 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.61295217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87977978 eV energy without entropy = -846.89137565 energy(sigma->0) = -846.88364507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9279327E-05 (-0.1540449E-06) number of electron 559.9999907 magnetization augmentation part 41.6842130 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46133.64329825 -Hartree energ DENC = -78046.26531724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03902835 PAW double counting = 82577.50042159 -82180.98103463 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.54495224 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87978906 eV energy without entropy = -846.89138493 energy(sigma->0) = -846.88365435 -------------------------------------------------------------------------------------------------------- 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 -90.3506 2 -90.3236 3 -90.2606 4 -89.9574 5 -90.1069 6 -90.2337 7 -90.4562 8 -90.2046 9 -90.2623 10 -90.3036 11 -89.9296 12 -90.4868 13 -90.2208 14 -90.3943 15 -90.4879 16 -90.3057 17 -91.2341 18 -89.9713 19 -90.4364 20 -90.2054 21 -90.5151 22 -90.2727 23 -90.1924 24 -90.7040 25 -89.9502 26 -90.6258 27 -90.1989 28 -91.2474 29 -90.8492 30 -90.6343 31 -90.6058 32 -75.4408 33 -76.3816 34 -76.1699 35 -76.0498 36 -76.4538 37 -76.1615 38 -76.1603 39 -75.9746 40 -76.0689 41 -76.2929 42 -76.0780 43 -75.7706 44 -76.2262 45 -76.3655 46 -76.2292 47 -76.7936 48 -75.4690 49 -76.0129 50 -76.1191 51 -76.2211 52 -76.4210 53 -76.2162 54 -76.1774 55 -76.2340 56 -76.0565 57 -76.3722 58 -76.0578 59 -76.3883 60 -76.1441 61 -76.0931 62 -76.5929 63 -75.4700 64 -76.5468 65 -76.1516 66 -76.9849 67 -76.5062 68 -76.4661 69 -76.1348 70 -76.6518 71 -76.0800 72 -76.4103 73 -76.0646 74 -76.5932 75 -76.3021 76 -76.8254 77 -76.3172 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.033868 0.096586 0.021083 3.63426 1.19171 7.19257 -0.078893 -0.055825 -0.098020 2.93038 0.84793 14.24746 -0.015650 -0.005060 -0.048938 0.97123 3.85722 3.50329 -0.011113 -0.027289 -0.042780 0.90298 3.70573 10.83359 -0.081315 0.520593 -0.602445 3.41744 3.59745 5.35298 -0.004538 0.011878 -0.098630 3.35701 3.36527 12.56144 -0.020539 -0.013300 0.020093 1.24822 6.13428 8.94548 -0.102612 -0.188209 0.218809 3.69168 6.06675 7.18110 -0.040587 0.005100 0.021873 3.27430 5.74461 14.50550 0.085847 -0.027481 0.040444 1.09875 8.71490 3.43082 -0.001740 -0.012469 -0.057719 0.85291 8.51974 10.85694 0.487591 -0.337308 -0.008265 3.49687 8.47842 5.34982 -0.014303 -0.036253 -0.102994 3.37872 8.15290 12.63842 -0.004006 0.014031 -0.007130 6.08082 1.67149 9.05690 0.022276 -0.048662 -0.240146 8.46497 0.94761 7.21716 0.067442 -0.031730 -0.135338 7.92888 1.19576 14.45320 0.072758 0.004173 0.025751 5.80672 3.57953 3.47663 0.043378 -0.015135 -0.031117 5.83939 4.12208 10.79654 -0.267387 0.866363 -0.229903 8.24510 3.37049 5.37307 0.017599 0.063256 -0.102080 8.16694 3.44733 12.55502 0.031759 0.041720 0.019617 6.15272 6.59847 9.01979 -0.058874 -0.090015 0.091527 8.52731 5.87548 7.14392 0.068003 0.015765 0.005441 8.00302 6.39088 15.22135 -0.030607 -0.040297 0.002786 5.87792 8.45681 3.45466 0.041724 -0.007275 -0.021109 5.74215 8.99612 10.84903 0.389811 -0.653266 0.597159 8.34349 8.26946 5.30158 -0.000402 0.009991 -0.125437 8.20091 8.34943 12.75767 0.050812 0.068651 -0.008667 9.41608 3.77368 15.24891 0.011991 -0.043576 -0.024187 5.27873 2.07201 15.18185 0.068545 0.053339 -0.006355 5.59918 4.94768 16.25953 0.116034 0.018926 -0.090710 0.68906 0.15158 2.41805 -0.010500 -0.018783 0.026979 0.78567 0.28331 10.26951 -0.087246 -0.044993 0.047854 2.92915 2.34931 6.28508 0.005883 0.002056 0.045248 2.92156 1.81024 12.92240 -0.044917 0.013803 -0.035953 1.49618 2.62137 2.51760 0.004433 0.040278 0.017529 1.51343 2.69829 9.71899 -0.026541 -0.169545 -0.065594 4.06631 4.77389 6.27283 0.022609 -0.067489 -0.000915 3.49890 4.24455 13.93473 -0.010263 0.061785 0.032144 4.52441 3.01355 4.30959 0.028657 -0.022469 0.021586 4.36128 3.65678 11.25752 -0.475748 -0.665992 1.174062 2.16173 4.24702 4.55125 -0.035450 0.019998 0.028576 1.92826 3.96657 12.02834 0.029295 0.002199 0.003192 2.59657 0.68791 8.34404 0.015087 -0.004797 -0.000550 1.45266 0.69272 14.91311 -0.009775 -0.024539 -0.006751 0.12807 1.41329 7.87155 -0.025769 0.023501 -0.004458 8.72435 2.25969 15.43513 -0.032195 -0.004354 -0.015060 0.48642 5.07362 2.56712 -0.004476 -0.018852 0.031188 0.68239 5.13945 10.10047 -0.279922 0.154590 -0.457799 2.99592 7.23511 6.28094 -0.013080 0.045557 0.000790 3.77786 6.71334 13.27617 -0.074345 -0.045205 0.015788 1.60715 7.43449 2.49554 0.003286 0.004766 0.028724 1.39514 7.58721 9.65202 -0.059838 0.124476 -0.033448 4.10124 9.67208 6.28252 0.020836 -0.020287 0.034576 3.65772 9.20183 13.84641 -0.033238 -0.002255 -0.009887 4.63566 7.89038 4.34491 0.009994 0.003502 0.040980 4.27747 8.48321 11.32740 0.204673 -0.060996 -0.050159 2.26703 9.11407 4.49902 -0.012363 0.025032 0.042469 1.82681 8.35999 12.16413 0.003484 -0.006504 0.026416 2.69151 5.62938 8.39388 0.064822 0.017409 -0.062519 0.27148 6.26216 7.65740 -0.014332 0.058673 -0.075599 9.01510 5.24484 15.91936 0.070727 -0.108630 0.034097 5.42859 9.62889 2.44543 0.011833 -0.014142 0.019940 5.59987 0.78541 10.34024 0.072212 -0.059758 0.257375 7.95691 1.90265 6.00586 -0.025710 0.018631 0.051408 7.65229 1.96539 13.03106 -0.005062 0.006542 0.002363 6.33020 2.31104 2.53359 -0.014555 0.026423 0.015039 6.41125 3.16724 9.60722 0.082790 -0.050737 0.208503 8.55761 4.33848 6.64003 -0.013056 -0.085970 -0.024407 9.00059 4.17930 13.72257 0.040121 0.002739 0.017754 9.49345 3.21236 4.35201 0.045894 -0.033322 0.011705 9.21417 3.18482 11.40914 1.095220 -0.319220 -1.745393 6.97112 3.95283 4.55476 -0.038139 0.012727 0.023830 6.87363 4.24978 12.05012 0.021500 -0.012551 0.006693 7.38561 0.95345 8.42688 -0.094595 0.027209 0.092880 6.50329 0.94832 15.23761 0.069942 -0.114427 -0.021296 4.94423 1.81539 7.91366 0.082584 0.017096 0.100025 3.82339 1.44240 15.49405 -0.101635 0.011081 0.022874 5.39188 4.76836 2.47371 -0.006509 -0.005924 -0.001143 5.71996 5.64559 10.25988 -0.202332 0.060902 -0.333285 8.04192 6.78240 5.88734 -0.033646 0.037313 0.012777 8.22121 7.01119 13.70826 0.065790 0.035312 -0.140212 6.37031 7.17392 2.51569 0.011815 0.021223 0.020917 6.31022 8.09821 9.62411 -0.005030 0.134276 -0.029163 8.65981 9.20799 6.59356 0.012405 -0.017253 0.033015 8.64207 9.54591 13.90926 0.020296 -0.018971 -0.029262 9.59077 8.13619 4.28109 0.057830 -0.027822 0.028995 9.11864 8.07752 11.38299 -0.659827 0.500899 1.599413 7.07350 8.86620 4.48648 -0.047653 0.039210 0.009346 6.75235 8.83542 12.16470 -0.020728 -0.019792 -0.026602 7.55532 6.06459 8.42570 -0.027863 -0.005673 0.007778 6.59107 5.58404 15.12953 -0.009416 -0.075631 -0.148865 5.06044 6.64361 7.82687 0.015928 0.023796 -0.034033 4.17651 5.70327 15.90792 0.042106 -0.040533 0.020937 5.52206 3.31871 16.17403 0.096456 0.052175 -0.088076 5.26425 2.56473 13.60806 -0.091593 -0.040834 -0.119771 8.07108 7.56571 16.35787 -0.054528 -0.053680 0.007363 1.19604 3.55872 15.75945 0.006299 0.016869 -0.009896 1.78800 6.32328 14.84656 0.073313 -0.083091 0.050830 6.20513 5.19497 17.77389 -0.120706 0.210356 -0.153138 3.92008 6.43532 18.56250 -0.405114 0.268548 0.201220 0.99677 1.09538 2.51430 0.003754 -0.015504 -0.014857 1.93781 2.90544 1.70088 0.007951 -0.015528 -0.007455 0.92650 5.96792 2.56807 0.010692 0.011045 -0.013083 2.03831 7.68318 1.66149 0.000934 -0.016675 0.001023 5.76374 0.82128 2.53251 0.003669 -0.014793 -0.029396 6.70644 2.57656 1.67841 0.000291 -0.011901 0.000214 5.76637 5.69054 2.53888 0.013913 0.018041 -0.013087 6.75992 7.42664 1.66255 0.004087 -0.020130 0.001657 6.00277 2.19402 13.07634 0.014131 -0.029285 -0.051199 0.76794 0.12939 14.50094 -0.010784 -0.001058 0.004821 7.49576 8.34453 16.28033 -0.007932 -0.026882 -0.023895 1.45860 2.61651 15.80902 0.008054 -0.002293 0.000937 1.26181 5.94305 15.57466 0.147532 0.027897 0.067358 7.17682 5.23452 17.85381 -0.174722 0.082582 -0.018387 4.79835 6.05358 18.73639 0.045829 0.032510 0.022991 3.85795 6.42979 17.58420 -0.124694 0.068817 0.337806 ----------------------------------------------------------------------------------- total drift: 0.017105 0.076388 -0.018976 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8797890617 eV energy without entropy= -846.8913849295 energy(sigma->0) = -846.88365435 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.125 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 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 0.620 0.960 0.485 2.066 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 0.981 0.512 2.115 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 0.987 0.519 2.128 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 0.620 0.949 0.473 2.041 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.440 1.942 29 0.624 0.957 0.474 2.055 30 0.630 0.986 0.503 2.119 31 0.623 0.963 0.485 2.071 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 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 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.971 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 4.238 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 2.990 0.005 4.227 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 2.957 0.007 4.205 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.225 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 0.005 4.213 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 1.239 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.987 0.006 4.233 93 1.231 3.007 0.005 4.242 94 1.236 2.970 0.006 4.212 95 1.234 2.996 0.005 4.235 96 1.244 2.987 0.010 4.241 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.242 2.962 0.010 4.214 100 1.240 2.962 0.010 4.212 101 1.248 2.942 0.015 4.205 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 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 0.149 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.156 0.006 0.000 0.162 117 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.12 239.35 16.13 363.60 total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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): 1085.604 User time (sec): 901.141 System time (sec): 184.463 Elapsed time (sec): 1086.287 Maximum memory used (kb): 942204. Average memory used (kb): N/A Minor page faults: 282367 Major page faults: 0 Voluntary context switches: 22263