vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 21:32:32 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.59 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.327 0.591 0.617- 39 1.63 51 1.65 99 1.65 94 1.68 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 59 1.63 88 1.63 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.656 0.651- 92 1.62 97 1.63 82 1.65 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.544 0.216 0.649- 95 1.60 78 1.62 96 1.65 76 1.67 31 0.573 0.508 0.697- 92 1.60 95 1.64 100 1.69 94 1.82 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 1.66 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.358 0.436 0.594- 7 1.63 10 1.63 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.68 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 0.152 0.070 0.638- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.658- 17 1.65 29 1.68 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.378 0.688 0.563- 14 1.61 10 1.65 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.376 0.945 0.591- 3 1.62 14 1.63 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.186 0.864 0.519- 12 1.63 14 1.63 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.921 0.537 0.679- 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 0.200 0.556- 17 1.64 21 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.923 0.427 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.435 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.651- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.394 0.152 0.662- 30 1.62 3 1.65 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.837 0.718 0.585- 28 1.65 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 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 0.906 0.519- 28 1.64 26 1.66 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.670 0.579 0.651- 31 1.60 24 1.62 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.414 0.596 0.679- 10 1.68 31 1.82 95 0.570 0.341 0.692- 30 1.60 31 1.64 96 0.541 0.266 0.582- 110 0.98 30 1.65 97 0.828 0.778 0.698- 112 0.97 24 1.63 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.168 0.644 0.628- 114 0.98 10 1.65 100 0.649 0.516 0.762- 115 1.00 31 1.69 101 0.387 0.675 0.787- 117 1.04 116 1.21 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.615 0.226 0.559- 96 0.98 111 0.082 0.013 0.619- 45 0.98 112 0.767 0.856 0.694- 97 0.97 113 0.149 0.270 0.676- 98 0.98 114 0.124 0.611 0.663- 99 0.98 115 0.748 0.529 0.772- 100 1.00 116 0.487 0.617 0.806- 101 1.21 117 0.350 0.694 0.747- 101 1.04 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 0.303203420 0.088175810 0.608798280 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344330600 0.346242320 0.536439400 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.327039350 0.591036350 0.617055800 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.344985670 0.839169160 0.539082320 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814070940 0.121060220 0.616655800 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.837829150 0.352693690 0.535910810 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.817331100 0.656058560 0.650590990 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.840608280 0.855225620 0.544605030 0.965176730 0.386316520 0.650976120 0.543548230 0.215820600 0.649076130 0.573272610 0.508235600 0.697224600 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.300115710 0.186494300 0.552180250 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358233150 0.436446770 0.594493220 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197655000 0.406937330 0.513340950 0.266469850 0.070596270 0.356161400 0.151962060 0.069793170 0.637664820 0.013143400 0.145037230 0.335993460 0.897163730 0.229393150 0.658411110 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.378119670 0.688041110 0.563364130 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.376331760 0.944649110 0.591347600 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.185995100 0.863663270 0.519468590 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.920932420 0.536739830 0.679112950 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.784653830 0.200430110 0.556114330 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.922739220 0.427413130 0.585893090 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705191790 0.435345530 0.514446240 0.757940430 0.097847130 0.359697430 0.667836930 0.098523010 0.650770280 0.507396410 0.186302410 0.337791170 0.393982040 0.151550590 0.662042970 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.837262690 0.717523910 0.585390950 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886647570 0.977755470 0.593638990 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692512620 0.906153000 0.519138210 0.775356140 0.622372230 0.359647080 0.669940750 0.578904620 0.650709520 0.519321740 0.681792840 0.334086530 0.414197980 0.595729560 0.678716650 0.569565950 0.340700350 0.692341040 0.540609380 0.265861070 0.581988960 0.828041010 0.777785020 0.698400450 0.120776110 0.366623960 0.673803080 0.168198140 0.644242300 0.627821530 0.649106620 0.516461060 0.761982450 0.386723030 0.674949660 0.787447950 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 0.614800540 0.225851750 0.558943650 0.081972900 0.012985430 0.619386820 0.767073410 0.856131480 0.694433200 0.149347980 0.270375160 0.675616130 0.124123630 0.611246310 0.662607960 0.748334390 0.529290890 0.771719120 0.487095010 0.616710620 0.805833460 0.350177200 0.694347320 0.746701320 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 0.30320342 0.08817581 0.60879828 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34433060 0.34624232 0.53643940 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.32703935 0.59103635 0.61705580 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34498567 0.83916916 0.53908232 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81407094 0.12106022 0.61665580 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83782915 0.35269369 0.53591081 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.81733110 0.65605856 0.65059099 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84060828 0.85522562 0.54460503 0.96517673 0.38631652 0.65097612 0.54354823 0.21582060 0.64907613 0.57327261 0.50823560 0.69722460 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.30011571 0.18649430 0.55218025 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35823315 0.43644677 0.59449322 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19765500 0.40693733 0.51334095 0.26646985 0.07059627 0.35616140 0.15196206 0.06979317 0.63766482 0.01314340 0.14503723 0.33599346 0.89716373 0.22939315 0.65841111 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.37811967 0.68804111 0.56336413 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37633176 0.94464911 0.59134760 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18599510 0.86366327 0.51946859 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92093242 0.53673983 0.67911295 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78465383 0.20043011 0.55611433 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92273922 0.42741313 0.58589309 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70519179 0.43534553 0.51444624 0.75794043 0.09784713 0.35969743 0.66783693 0.09852301 0.65077028 0.50739641 0.18630241 0.33779117 0.39398204 0.15155059 0.66204297 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.83726269 0.71752391 0.58539095 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88664757 0.97775547 0.59363899 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69251262 0.90615300 0.51913821 0.77535614 0.62237223 0.35964708 0.66994075 0.57890462 0.65070952 0.51932174 0.68179284 0.33408653 0.41419798 0.59572956 0.67871665 0.56956595 0.34070035 0.69234104 0.54060938 0.26586107 0.58198896 0.82804101 0.77778502 0.69840045 0.12077611 0.36662396 0.67380308 0.16819814 0.64424230 0.62782153 0.64910662 0.51646106 0.76198245 0.38672303 0.67494966 0.78744795 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 0.61480054 0.22585175 0.55894365 0.08197290 0.01298543 0.61938682 0.76707341 0.85613148 0.69443320 0.14934798 0.27037516 0.67561613 0.12412363 0.61124631 0.66260796 0.74833439 0.52929089 0.77171912 0.48709501 0.61671062 0.80583346 0.35017720 0.69434732 0.74670132 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.95451115 0.85921331 14.26273129 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35526755 3.37389596 12.56753060 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.18677608 5.75924733 14.45618582 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.36165076 8.17713283 12.62944809 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93256774 1.17964952 14.44681475 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16407534 3.43676018 12.55514697 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 7.96433578 6.39284455 15.24183752 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.19115607 8.33359211 12.75883237 9.40499091 3.76439179 15.25086023 5.29650789 2.10302499 15.20634787 5.58615176 4.95241032 16.33435482 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92442352 1.81726014 12.93630220 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49073845 4.25287699 13.92759692 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92601357 3.96532756 12.02638751 2.59656749 0.68791265 8.34403531 1.48076694 0.68008698 14.93900735 0.12807350 1.41328918 7.87154726 8.74225048 2.23528026 15.42504479 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.68451906 6.70449275 13.19831456 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.66709710 9.20496322 13.85390234 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.81239577 8.41581128 12.16994390 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 8.97386020 5.23016466 15.91004088 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.64591801 1.95305513 13.02846857 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 8.99146624 4.16485031 13.72611583 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87161446 4.24214615 12.05228189 7.38561409 0.95345375 8.42687629 6.50761675 0.96003974 15.24603787 4.94423299 1.81539030 7.91366344 3.83908707 1.47675745 15.51013085 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.15855558 6.99178259 13.71435185 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.63977765 9.52756218 13.90758429 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.74806457 8.82984480 12.16220386 7.55531834 6.06459417 8.42569670 6.52811705 5.64103187 15.24461441 5.06043722 6.64360761 7.82687232 4.03607766 5.80497947 15.90075649 5.55003288 3.31989323 16.21994434 5.26787079 2.59063534 13.63465112 8.06869657 7.57898613 16.36190225 1.17688106 3.57250119 15.78564294 1.63897650 6.27770313 14.70840190 6.32510262 5.03256184 17.85148100 3.76835296 6.57692547 18.44807859 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 5.99081320 2.20077172 13.09475297 0.79877017 0.12653419 14.51079622 7.47460877 8.34241910 16.26895879 1.45529451 2.63462208 15.82811850 1.20950037 5.95617964 15.52336725 7.29200976 5.15757981 18.07958859 4.74640965 6.00942563 18.87880843 3.41223869 6.76594248 17.49347958 -------------------------------------------------------------------------------------------------------- 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 426157. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12091. 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 1355 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) : 0.4224069E+04 (-0.2385195E+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 = 45906.21817778 -Hartree energ DENC = -76028.78944510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.99209732 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00189066 eigenvalues EBANDS = -1925.41031236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.06854338 eV energy without entropy = 4224.07043404 energy(sigma->0) = 4224.06917360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4649879E+04 (-0.4552650E+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 = 45906.21817778 -Hartree energ DENC = -76028.78944510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.99209732 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01265005 eigenvalues EBANDS = -6575.30343837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.81004191 eV energy without entropy = -425.82269197 energy(sigma->0) = -425.81425860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5149578E+03 (-0.5126361E+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 = 45906.21817778 -Hartree energ DENC = -76028.78944510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.99209732 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160229 eigenvalues EBANDS = -7090.26022796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.76787926 eV energy without entropy = -940.77948155 energy(sigma->0) = -940.77174669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1243361E+02 (-0.1238601E+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 = 45906.21817778 -Hartree energ DENC = -76028.78944510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.99209732 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159823 eigenvalues EBANDS = -7102.69383500 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.20149036 eV energy without entropy = -953.21308859 energy(sigma->0) = -953.20535644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4115719E+00 (-0.4110151E+00) number of electron 559.9999707 magnetization augmentation part 51.8587121 magnetization Broyden mixing: rms(total) = 0.81155E+01 rms(broyden)= 0.81099E+01 rms(prec ) = 0.84281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -76028.78944510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.99209732 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159810 eigenvalues EBANDS = -7103.10540673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.61306222 eV energy without entropy = -953.62466032 energy(sigma->0) = -953.61692825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081455E+03 (-0.4721845E+02) number of electron 559.9999756 magnetization augmentation part 42.1811036 magnetization Broyden mixing: rms(total) = 0.37584E+01 rms(broyden)= 0.37561E+01 rms(prec ) = 0.37911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 1.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77335.03971038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.84260449 PAW double counting = 45838.62027096 -45441.95799512 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5748.87966245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.46754785 eV energy without entropy = -845.47914374 energy(sigma->0) = -845.47141315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4784009E+00 (-0.1428546E+01) number of electron 559.9999759 magnetization augmentation part 41.5247554 magnetization Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.2767 1.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77539.44733568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.64372822 PAW double counting = 65313.41519535 -64916.36827376 entropy T*S EENTRO = 0.01159599 eigenvalues EBANDS = -5555.17940581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.98914691 eV energy without entropy = -845.00074290 energy(sigma->0) = -844.99301224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3301746E+00 (-0.9485315E-01) number of electron 559.9999758 magnetization augmentation part 41.7283973 magnetization Broyden mixing: rms(total) = 0.59437E+00 rms(broyden)= 0.59435E+00 rms(prec ) = 0.61167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 1.0862 1.0862 2.5096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77638.04419035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.62252918 PAW double counting = 75347.78651522 -74950.80781134 entropy T*S EENTRO = 0.01159599 eigenvalues EBANDS = -5460.16295980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.65897233 eV energy without entropy = -844.67056832 energy(sigma->0) = -844.66283766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3893245E-01 (-0.4131561E-01) number of electron 559.9999758 magnetization augmentation part 41.6568357 magnetization Broyden mixing: rms(total) = 0.86835E-01 rms(broyden)= 0.86792E-01 rms(prec ) = 0.97398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 2.5177 1.0354 1.0354 1.4035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77763.05003828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.46205566 PAW double counting = 83187.06136864 -82790.64304127 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5340.39732940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62003988 eV energy without entropy = -844.63163589 energy(sigma->0) = -844.62390522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5839805E-02 (-0.6792997E-02) number of electron 559.9999759 magnetization augmentation part 41.6162573 magnetization Broyden mixing: rms(total) = 0.58676E-01 rms(broyden)= 0.58648E-01 rms(prec ) = 0.67250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.5516 1.6872 1.0283 1.0283 0.6591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77785.95779757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.97433768 PAW double counting = 82706.70728889 -82310.25450680 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5318.04214667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62587969 eV energy without entropy = -844.63747570 energy(sigma->0) = -844.62974502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7236956E-03 (-0.6852118E-03) number of electron 559.9999759 magnetization augmentation part 41.6279670 magnetization Broyden mixing: rms(total) = 0.32474E-01 rms(broyden)= 0.32471E-01 rms(prec ) = 0.41745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 2.5052 2.2872 1.0170 1.0170 1.0186 1.0186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77797.80666363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.09769945 PAW double counting = 82491.91642490 -82095.38404428 entropy T*S EENTRO = 0.01159602 eigenvalues EBANDS = -5306.39551722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62515599 eV energy without entropy = -844.63675201 energy(sigma->0) = -844.62902133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5345168E-03 (-0.7031158E-03) number of electron 559.9999759 magnetization augmentation part 41.6293075 magnetization Broyden mixing: rms(total) = 0.11565E-01 rms(broyden)= 0.11552E-01 rms(prec ) = 0.20999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 2.9613 2.5177 1.1454 1.1454 0.8879 0.9422 0.9422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77815.37235019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23735275 PAW double counting = 82180.81996684 -81784.22161498 entropy T*S EENTRO = 0.01159603 eigenvalues EBANDS = -5289.03598973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62569051 eV energy without entropy = -844.63728654 energy(sigma->0) = -844.62955585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.2646785E-02 (-0.4239773E-03) number of electron 559.9999758 magnetization augmentation part 41.6337423 magnetization Broyden mixing: rms(total) = 0.13149E-01 rms(broyden)= 0.13143E-01 rms(prec ) = 0.17540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 3.1218 2.5433 1.1768 1.1768 1.1471 1.1471 0.8773 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77828.50402248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31338384 PAW double counting = 82092.29486317 -81695.65319712 entropy T*S EENTRO = 0.01159604 eigenvalues EBANDS = -5276.02630951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62833729 eV energy without entropy = -844.63993333 energy(sigma->0) = -844.63220264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3816094E-02 (-0.2788378E-03) number of electron 559.9999758 magnetization augmentation part 41.6326641 magnetization Broyden mixing: rms(total) = 0.89326E-02 rms(broyden)= 0.89238E-02 rms(prec ) = 0.11942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6368 3.6191 2.4217 2.4217 1.1550 1.1550 0.8860 1.0114 1.0308 1.0308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77836.61469746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.34219124 PAW double counting = 82144.32539023 -81747.68488052 entropy T*S EENTRO = 0.01159604 eigenvalues EBANDS = -5267.94710169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.63215339 eV energy without entropy = -844.64374943 energy(sigma->0) = -844.63601873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5014350E-02 (-0.1389088E-03) number of electron 559.9999758 magnetization augmentation part 41.6311630 magnetization Broyden mixing: rms(total) = 0.41107E-02 rms(broyden)= 0.41043E-02 rms(prec ) = 0.55525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 4.8486 2.7552 2.4766 1.0930 1.0930 1.0892 1.0892 0.9213 0.9213 0.8732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77846.23433773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37523852 PAW double counting = 82243.39272588 -81846.75906559 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5258.35867364 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.63716774 eV energy without entropy = -844.64876378 energy(sigma->0) = -844.64103308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1792928E-02 (-0.3859768E-04) number of electron 559.9999758 magnetization augmentation part 41.6300296 magnetization Broyden mixing: rms(total) = 0.35451E-02 rms(broyden)= 0.35438E-02 rms(prec ) = 0.42273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6909 5.2595 2.7970 2.4674 1.0517 1.0517 1.1181 1.1181 0.8465 0.9686 0.9606 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77849.67983518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37905976 PAW double counting = 82245.46113309 -81848.83060023 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5254.91566292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.63896066 eV energy without entropy = -844.65055671 energy(sigma->0) = -844.64282601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9092248E-03 (-0.1544346E-04) number of electron 559.9999758 magnetization augmentation part 41.6300582 magnetization Broyden mixing: rms(total) = 0.23213E-02 rms(broyden)= 0.23199E-02 rms(prec ) = 0.28279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7429 5.7440 2.8053 2.4517 1.4307 1.4307 1.2244 1.0555 1.0555 0.8891 0.8891 0.9693 0.9693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77850.67166461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37578851 PAW double counting = 82235.98331122 -81839.35327143 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5253.92097839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.63986989 eV energy without entropy = -844.65146594 energy(sigma->0) = -844.64373524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.7974815E-03 (-0.3211068E-05) number of electron 559.9999758 magnetization augmentation part 41.6303326 magnetization Broyden mixing: rms(total) = 0.13990E-02 rms(broyden)= 0.13987E-02 rms(prec ) = 0.17587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8563 6.8341 3.2208 2.5259 2.3868 1.1761 1.1761 1.0312 1.0312 0.8653 1.0042 1.0042 0.9377 0.9377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77851.43144562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37205141 PAW double counting = 82226.09353657 -81829.46373453 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5253.15802003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.64066737 eV energy without entropy = -844.65226342 energy(sigma->0) = -844.64453272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.5344297E-03 (-0.3136369E-05) number of electron 559.9999758 magnetization augmentation part 41.6305845 magnetization Broyden mixing: rms(total) = 0.85110E-03 rms(broyden)= 0.85072E-03 rms(prec ) = 0.99858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8547 7.1283 3.3146 2.6045 2.4547 1.2740 1.2740 0.9754 0.9754 0.8620 0.8620 1.0374 1.0374 1.0832 1.0832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77852.08434762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.36944911 PAW double counting = 82220.41899583 -81823.78997941 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5252.50226452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.64120180 eV energy without entropy = -844.65279785 energy(sigma->0) = -844.64506715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.1091637E-03 (-0.3923945E-05) number of electron 559.9999758 magnetization augmentation part 41.6304606 magnetization Broyden mixing: rms(total) = 0.72012E-03 rms(broyden)= 0.71874E-03 rms(prec ) = 0.79654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8007 7.2792 3.4266 2.7367 2.4609 1.2751 1.2751 0.9802 0.9802 1.1081 1.1081 0.8819 0.8878 0.8878 0.8613 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77852.21812389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37189994 PAW double counting = 82219.91816012 -81823.28883697 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5252.37135498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.64131096 eV energy without entropy = -844.65290701 energy(sigma->0) = -844.64517631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3647675E-04 (-0.4420477E-06) number of electron 559.9999758 magnetization augmentation part 41.6305382 magnetization Broyden mixing: rms(total) = 0.54820E-03 rms(broyden)= 0.54814E-03 rms(prec ) = 0.59805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8159 7.3621 3.5946 2.8115 2.4393 1.4276 1.4276 1.2864 0.9866 0.9866 0.9751 0.9751 1.0768 1.0768 0.8442 0.8918 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77852.25000200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37186756 PAW double counting = 82219.70035386 -81823.07029565 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5252.34021603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.64134744 eV energy without entropy = -844.65294349 energy(sigma->0) = -844.64521279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2613909E-04 (-0.3031401E-06) number of electron 559.9999758 magnetization augmentation part 41.6305453 magnetization Broyden mixing: rms(total) = 0.22916E-03 rms(broyden)= 0.22895E-03 rms(prec ) = 0.26378E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8911 7.9239 4.5633 2.8783 2.4767 2.0514 1.3268 1.3268 1.0030 1.0030 0.9458 0.9458 1.0058 1.0058 0.9803 0.9803 0.8660 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77852.28885232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37245825 PAW double counting = 82220.93328097 -81824.30269802 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5252.30250728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.64137358 eV energy without entropy = -844.65296963 energy(sigma->0) = -844.64523893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9148840E-05 (-0.1147664E-06) number of electron 559.9999758 magnetization augmentation part 41.6305453 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.21817778 -Hartree energ DENC = -77852.33498899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37274859 PAW double counting = 82221.33962431 -81824.70887049 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -5252.25684096 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.64138273 eV energy without entropy = -844.65297878 energy(sigma->0) = -844.64524808 -------------------------------------------------------------------------------------------------------- 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 -90.2771 2 -90.2854 3 -90.2101 4 -89.9617 5 -90.0292 6 -90.2183 7 -90.3510 8 -90.1615 9 -90.2293 10 -90.1218 11 -89.9339 12 -90.3884 13 -90.2056 14 -90.2599 15 -90.4315 16 -90.2662 17 -91.1486 18 -89.9776 19 -90.3652 20 -90.1897 21 -90.4398 22 -90.2209 23 -90.1607 24 -90.6620 25 -89.9560 26 -90.5463 27 -90.1839 28 -91.2042 29 -90.7541 30 -90.5762 31 -91.0211 32 -75.4529 33 -76.2697 34 -76.1428 35 -75.9831 36 -76.4682 37 -76.0885 38 -76.1361 39 -75.8714 40 -76.0645 41 -76.2020 42 -76.0720 43 -75.6982 44 -76.1733 45 -76.2718 46 -76.1746 47 -76.6931 48 -75.4827 49 -75.9518 50 -76.0953 51 -76.1024 52 -76.4365 53 -76.1862 54 -76.1510 55 -76.1947 56 -76.0521 57 -76.2847 58 -76.0515 59 -76.3169 60 -76.1017 61 -76.0575 62 -76.4772 63 -75.4842 64 -76.4794 65 -76.1256 66 -76.9042 67 -76.5222 68 -76.4026 69 -76.1087 70 -76.5711 71 -76.0745 72 -76.3350 73 -76.0592 74 -76.5300 75 -76.2525 76 -76.7291 77 -76.2712 78 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.006844 0.071716 0.088462 3.63426 1.19171 7.19257 -0.082014 -0.054982 -0.057022 2.95451 0.85921 14.26273 -0.087391 0.007510 0.076345 0.97123 3.85722 3.50329 -0.012654 -0.029624 -0.007221 0.90298 3.70573 10.83359 -0.139363 0.489263 -0.644786 3.41744 3.59745 5.35298 -0.005483 0.008555 -0.061653 3.35527 3.37390 12.56753 -0.024862 -0.184650 -0.279397 1.24822 6.13428 8.94548 -0.105092 -0.224472 0.244023 3.69168 6.06675 7.18110 -0.036937 0.005935 0.054191 3.18678 5.75925 14.45619 0.380154 -0.019529 0.412825 1.09875 8.71490 3.43082 -0.003845 -0.009999 -0.023347 0.85291 8.51974 10.85694 0.314484 -0.133598 -0.079223 3.49687 8.47842 5.34982 -0.014177 -0.033275 -0.067159 3.36165 8.17713 12.62945 -0.026800 0.152314 -0.081803 6.08082 1.67149 9.05690 0.021200 -0.044209 -0.207130 8.46497 0.94761 7.21716 0.079321 -0.023767 -0.092931 7.93257 1.17965 14.44681 0.003043 0.057514 0.098003 5.80672 3.57953 3.47663 0.042896 -0.019109 0.008054 5.83939 4.12208 10.79654 -0.304384 0.841419 -0.208868 8.24510 3.37049 5.37307 0.018016 0.055963 -0.065160 8.16408 3.43676 12.55515 0.032335 -0.032446 -0.027839 6.15272 6.59847 9.01979 -0.062474 -0.077434 0.123449 8.52731 5.87548 7.14392 0.065656 0.018151 0.036603 7.96434 6.39284 15.24184 0.302046 0.003527 0.098968 5.87792 8.45681 3.45466 0.040278 -0.003509 0.016597 5.74215 8.99612 10.84903 0.311724 -0.659624 0.565699 8.34349 8.26946 5.30158 0.000093 0.010001 -0.088341 8.19116 8.33359 12.75883 0.063149 0.033665 -0.022969 9.40499 3.76439 15.25086 -0.073418 0.009179 -0.001510 5.29651 2.10302 15.20635 -0.001812 -0.417472 -0.199737 5.58615 4.95241 16.33435 -1.401455 0.798581 0.827401 0.68906 0.15158 2.41805 -0.011510 -0.015446 0.014361 0.78567 0.28331 10.26951 -0.121306 0.012819 -0.079801 2.92915 2.34931 6.28508 0.005257 0.013179 0.024627 2.92442 1.81726 12.93630 0.020578 0.022543 -0.058345 1.49618 2.62137 2.51760 0.005380 0.037032 0.004386 1.51343 2.69829 9.71899 -0.027166 -0.168622 -0.085500 4.06631 4.77389 6.27283 0.020669 -0.075018 -0.018513 3.49074 4.25288 13.92760 -0.001992 0.231968 0.253729 4.52441 3.01355 4.30959 0.037280 -0.020762 0.001705 4.36128 3.65678 11.25752 -0.512877 -0.691973 1.248354 2.16173 4.24702 4.55125 -0.045213 0.021781 0.009482 1.92601 3.96533 12.02639 0.061009 0.008419 0.043206 2.59657 0.68791 8.34404 0.031934 -0.004539 -0.026879 1.48077 0.68009 14.93901 0.020237 0.025077 -0.010038 0.12807 1.41329 7.87155 -0.043331 0.027045 -0.038325 8.74225 2.23528 15.42504 -0.031951 0.027020 -0.015640 0.48642 5.07362 2.56712 -0.005717 -0.014017 0.016426 0.68239 5.13945 10.10047 -0.282865 0.175314 -0.481107 2.99592 7.23511 6.28094 -0.014907 0.053226 -0.016097 3.68452 6.70449 13.19831 0.013456 -0.309416 0.358746 1.60715 7.43449 2.49554 0.004733 -0.000811 0.014864 1.39514 7.58721 9.65202 -0.032613 0.125376 0.032800 4.10124 9.67208 6.28252 0.020003 -0.031221 0.014190 3.66710 9.20496 13.85390 0.031090 -0.050574 -0.036451 4.63566 7.89038 4.34491 0.018203 0.003192 0.021522 4.27747 8.48321 11.32740 0.206457 0.056558 -0.134321 2.26703 9.11407 4.49902 -0.021772 0.025027 0.023499 1.81240 8.41581 12.16994 0.077830 -0.012913 0.052697 2.69151 5.62938 8.39388 0.067548 0.022105 -0.078462 0.27148 6.26216 7.65740 -0.017320 0.063939 -0.086537 8.97386 5.23016 15.91004 0.007964 -0.057016 0.098536 5.42859 9.62889 2.44543 0.010656 -0.011170 0.005837 5.59987 0.78541 10.34024 0.079640 -0.046438 0.242582 7.95691 1.90265 6.00586 -0.029400 0.029279 0.030423 7.64592 1.95306 13.02847 0.016799 0.024694 -0.043504 6.33020 2.31104 2.53359 -0.014504 0.023617 0.001633 6.41125 3.16724 9.60722 0.085956 -0.053728 0.189087 8.55761 4.33848 6.64003 -0.014595 -0.091310 -0.041256 8.99147 4.16485 13.72612 0.007176 0.020419 -0.066302 9.49345 3.21236 4.35201 0.054266 -0.029857 -0.007167 9.21417 3.18482 11.40914 1.065152 -0.327658 -1.735564 6.97112 3.95283 4.55476 -0.049200 0.014946 0.003638 6.87161 4.24215 12.05228 0.023303 0.013011 0.006182 7.38561 0.95345 8.42688 -0.090098 0.025066 0.074716 6.50762 0.96004 15.24604 0.068596 -0.094514 -0.043197 4.94423 1.81539 7.91366 0.073996 0.015886 0.081353 3.83909 1.47676 15.51013 -0.261062 -0.182358 -0.064791 5.39188 4.76836 2.47371 -0.008300 0.000378 -0.019096 5.71996 5.64559 10.25988 -0.181650 0.057911 -0.333350 8.04192 6.78240 5.88734 -0.035212 0.044221 -0.004264 8.15856 6.99178 13.71435 0.070526 0.090039 -0.168372 6.37031 7.17392 2.51569 0.011970 0.014635 0.005247 6.31022 8.09821 9.62411 -0.008428 0.120287 -0.055402 8.65981 9.20799 6.59356 0.009547 -0.029268 0.011412 8.63978 9.52756 13.90758 0.006655 -0.037208 -0.028100 9.59077 8.13619 4.28109 0.066140 -0.026345 0.010454 9.11864 8.07752 11.38299 -0.783196 0.367402 1.716281 7.07350 8.86620 4.48648 -0.058271 0.039262 -0.010453 6.74806 8.82984 12.16220 0.013264 -0.006363 0.002395 7.55532 6.06459 8.42570 -0.018908 -0.008532 -0.010216 6.52812 5.64103 15.24461 0.198744 0.230706 -0.997058 5.06044 6.64361 7.82687 0.005899 0.020539 -0.051447 4.03608 5.80498 15.90076 1.871064 -1.346743 0.255828 5.55003 3.31989 16.21994 -0.225033 0.502136 -0.102058 5.26787 2.59064 13.63465 0.014018 0.027423 -0.205694 8.06870 7.57899 16.36190 -0.005580 0.035627 0.016245 1.17688 3.57250 15.78564 0.118496 -0.027461 0.012135 1.63898 6.27770 14.70840 0.618794 -0.160744 0.154617 6.32510 5.03256 17.85148 -0.320452 0.617653 0.048496 3.76835 6.57693 18.44808 1.790999 -0.932285 2.077299 0.99677 1.09538 2.51430 0.002718 -0.016867 -0.012088 1.93781 2.90544 1.70088 0.006838 -0.015912 -0.002426 0.92650 5.96792 2.56807 0.009374 0.010291 -0.009398 2.03831 7.68318 1.66149 -0.000537 -0.014689 0.006230 5.76374 0.82128 2.53251 0.002836 -0.015890 -0.026480 6.70644 2.57656 1.67841 0.000436 -0.012529 0.005231 5.76637 5.69054 2.53888 0.013275 0.017534 -0.008401 6.75992 7.42664 1.66255 0.004592 -0.018000 0.008219 5.99081 2.20077 13.09475 0.027157 -0.005659 -0.038299 0.79877 0.12653 14.51080 -0.004561 -0.004833 0.000145 7.47461 8.34242 16.26896 0.006804 0.015059 0.028580 1.45529 2.63462 15.82812 0.018622 -0.004024 0.007978 1.20950 5.95618 15.52337 0.009341 0.029358 0.035959 7.29201 5.15758 18.07959 -1.409690 0.056397 -0.849077 4.74641 6.00943 18.87881 -3.992758 2.350665 -3.428819 3.41224 6.76594 17.49348 2.349620 -1.388942 1.822441 ----------------------------------------------------------------------------------- total drift: 0.104774 0.055920 0.040299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.6413827275 eV energy without entropy= -844.6529787781 energy(sigma->0) = -844.64524808 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.476 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.947 0.468 2.036 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.624 0.990 0.519 2.133 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 0.951 0.476 2.046 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.897 0.437 1.934 29 0.624 0.959 0.477 2.060 30 0.632 0.991 0.507 2.130 31 0.606 0.892 0.427 1.925 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.978 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 3.003 0.006 4.246 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.987 0.006 4.229 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 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.953 0.006 4.199 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 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 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.972 0.008 4.223 79 1.239 2.972 0.009 4.221 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.975 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.238 3.007 0.006 4.252 93 1.231 3.007 0.005 4.242 94 1.242 2.897 0.005 4.144 95 1.236 2.993 0.006 4.234 96 1.245 2.987 0.010 4.242 97 1.244 2.956 0.011 4.210 98 1.245 2.959 0.011 4.216 99 1.246 2.947 0.011 4.204 100 1.230 2.943 0.008 4.181 101 1.233 2.847 0.007 4.087 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.140 0.005 0.000 0.145 116 0.101 0.002 0.000 0.103 117 0.132 0.004 0.000 0.136 -------------------------------------------------- tot 108.02 239.10 16.06 363.18 total amount of memory used by VASP MPI-rank0 426157. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12091. 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): 997.905 User time (sec): 806.881 System time (sec): 191.023 Elapsed time (sec): 998.762 Maximum memory used (kb): 944172. Average memory used (kb): N/A Minor page faults: 304755 Major page faults: 0 Voluntary context switches: 21989