vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 18:54:01 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 55 1.62 57 1.62 51 1.63 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.655 0.650- 92 1.63 97 1.64 82 1.65 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.857 0.545- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.575 0.508 0.693- 92 1.63 95 1.63 100 1.64 94 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.551- 3 1.64 7 1.65 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.359 0.436 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.636- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.388 0.689 0.567- 14 1.63 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.62 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.857 0.519- 14 1.63 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.66 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.202 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.924 0.429 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.097 0.650- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.661- 30 1.62 3 1.65 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.845 0.720 0.585- 28 1.64 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.980 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.67 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.677 0.572 0.645- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.585 0.679- 31 1.65 10 1.67 95 0.568 0.341 0.690- 30 1.61 31 1.63 96 0.540 0.262 0.581- 110 0.98 30 1.65 97 0.828 0.776 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.184 0.649 0.634- 114 0.98 10 1.63 100 0.636 0.536 0.758- 115 0.97 31 1.64 101 0.401 0.659 0.793- 117 0.97 116 0.98 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.078 0.013 0.619- 45 0.98 112 0.769 0.856 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.132 0.610 0.665- 99 0.98 115 0.735 0.539 0.762- 100 0.97 116 0.494 0.623 0.800- 101 0.98 117 0.396 0.659 0.752- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.300402410 0.087033000 0.608034340 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344131370 0.345049430 0.536134530 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336176120 0.589696510 0.619013550 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346588970 0.836797260 0.539434450 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813850590 0.122903560 0.617021050 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838275180 0.354034920 0.535964920 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.821383090 0.655338540 0.649547610 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841879730 0.856978620 0.544564060 0.966479800 0.387201160 0.650935170 0.541971190 0.212860080 0.647921270 0.575013660 0.508079590 0.693489290 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299174280 0.185557130 0.551407350 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358582310 0.436015880 0.594625060 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197923710 0.407079570 0.513340070 0.266469850 0.070596270 0.356161400 0.148773260 0.070896160 0.636416680 0.013143400 0.145037230 0.335993460 0.895188740 0.232103970 0.658877420 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387639990 0.688803440 0.566505350 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375039880 0.944446680 0.590952400 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187407330 0.857133800 0.519202430 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925449270 0.537990020 0.679551710 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785340800 0.201957300 0.556316760 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.924179790 0.428996410 0.585761900 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705452500 0.436254440 0.514384030 0.757940430 0.097847130 0.359697430 0.667456490 0.096885150 0.650300160 0.507396410 0.186302410 0.337791170 0.392017960 0.148370410 0.661246000 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.844559140 0.719711590 0.585023430 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886904390 0.979811220 0.593689390 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692983060 0.906670630 0.519275240 0.775356140 0.622372230 0.359647080 0.676971580 0.571940780 0.645191530 0.519321740 0.681792840 0.334086530 0.428953780 0.585495090 0.678869120 0.567795720 0.340889760 0.690054330 0.539609370 0.262225590 0.580530430 0.827923630 0.775773360 0.698151220 0.123032460 0.365221860 0.672561120 0.183809890 0.649246790 0.634017210 0.635740070 0.536074740 0.757860290 0.401099960 0.658587660 0.793018650 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 0.616000340 0.224797850 0.557943710 0.078324080 0.013123760 0.618937700 0.769375300 0.856098320 0.694880370 0.149787250 0.268459150 0.674748060 0.131549290 0.609626810 0.665457110 0.735145710 0.538812440 0.761725160 0.493708340 0.622940070 0.800213680 0.396227670 0.658820050 0.751844890 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 0.30040241 0.08703300 0.60803434 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34413137 0.34504943 0.53613453 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33617612 0.58969651 0.61901355 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34658897 0.83679726 0.53943445 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81385059 0.12290356 0.61702105 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83827518 0.35403492 0.53596492 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82138309 0.65533854 0.64954761 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84187973 0.85697862 0.54456406 0.96647980 0.38720116 0.65093517 0.54197119 0.21286008 0.64792127 0.57501366 0.50807959 0.69348929 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29917428 0.18555713 0.55140735 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35858231 0.43601588 0.59462506 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19792371 0.40707957 0.51334007 0.26646985 0.07059627 0.35616140 0.14877326 0.07089616 0.63641668 0.01314340 0.14503723 0.33599346 0.89518874 0.23210397 0.65887742 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38763999 0.68880344 0.56650535 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37503988 0.94444668 0.59095240 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18740733 0.85713380 0.51920243 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92544927 0.53799002 0.67955171 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78534080 0.20195730 0.55631676 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92417979 0.42899641 0.58576190 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70545250 0.43625444 0.51438403 0.75794043 0.09784713 0.35969743 0.66745649 0.09688515 0.65030016 0.50739641 0.18630241 0.33779117 0.39201796 0.14837041 0.66124600 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84455914 0.71971159 0.58502343 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88690439 0.97981122 0.59368939 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69298306 0.90667063 0.51927524 0.77535614 0.62237223 0.35964708 0.67697158 0.57194078 0.64519153 0.51932174 0.68179284 0.33408653 0.42895378 0.58549509 0.67886912 0.56779572 0.34088976 0.69005433 0.53960937 0.26222559 0.58053043 0.82792363 0.77577336 0.69815122 0.12303246 0.36522186 0.67256112 0.18380989 0.64924679 0.63401721 0.63574007 0.53607474 0.75786029 0.40109996 0.65858766 0.79301865 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 0.61600034 0.22479785 0.55794371 0.07832408 0.01312376 0.61893770 0.76937530 0.85609832 0.69488037 0.14978725 0.26845915 0.67474806 0.13154929 0.60962681 0.66545711 0.73514571 0.53881244 0.76172516 0.49370834 0.62294007 0.80021368 0.39622767 0.65882005 0.75184489 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.92721721 0.84807740 14.24483395 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35332619 3.36227206 12.56038821 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27580769 5.74619150 14.50205137 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37727383 8.15402028 12.63769768 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93042058 1.19761162 14.45537171 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16842160 3.44982955 12.55641464 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00381967 6.38582844 15.21739355 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20354549 8.35067391 12.75787254 9.41768844 3.77301201 15.24990086 5.28114071 2.07417673 15.17929218 5.60311711 4.95089011 16.24684517 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.91524992 1.80812805 12.91819495 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49414077 4.24867826 13.93068563 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92863197 3.96671360 12.02636689 2.59656749 0.68791265 8.34403531 1.44969425 0.69083487 14.90976633 0.12807350 1.41328918 7.87154726 8.72300554 2.26169536 15.43596935 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77728811 6.71192114 13.27190606 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65450860 9.20299067 13.84464372 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82615699 8.35218603 12.16370839 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01787383 5.24234691 15.92032001 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65261206 1.96793656 13.03321103 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.00550361 4.18027830 13.72304235 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87415490 4.25100286 12.05082445 7.38561409 0.95345375 8.42687629 6.50390962 0.94407990 15.23502405 4.94423299 1.81539030 7.91366344 3.81994845 1.44576875 15.49145969 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.22965452 7.01310004 13.70574171 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64228019 9.54759407 13.90876505 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75264869 8.83488875 12.16541415 7.55531834 6.06459417 8.42569670 6.59662771 5.57317398 15.11534070 5.06043722 6.64360761 7.82687232 4.17986290 5.70525152 15.90432851 5.53278319 3.32173891 16.16637203 5.25812638 2.55521006 13.60048114 8.06755279 7.55938387 16.35606337 1.19886766 3.55883867 15.75654670 1.79110239 6.32646848 14.85355231 6.19485468 5.22368381 17.75490836 3.90844636 6.41748891 18.57858717 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 6.00250443 2.19050219 13.07132670 0.76321490 0.12788212 14.50027438 7.49703912 8.34209598 16.27943495 1.45957490 2.61595186 15.80778163 1.28185838 5.94039872 15.59011623 7.16349504 5.25036084 17.84545330 4.81085205 6.07012738 18.74715003 3.86096921 6.41975339 17.61398149 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236699E+04 (-0.2386823E+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 = 46184.48421173 -Hartree energ DENC = -76286.77470384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19648879 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01625235 eigenvalues EBANDS = -1934.28313452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.69903092 eV energy without entropy = 4236.68277857 energy(sigma->0) = 4236.69361347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668011E+04 (-0.4568690E+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 = 46184.48421173 -Hartree energ DENC = -76286.77470384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19648879 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02152743 eigenvalues EBANDS = -6602.29959211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.31215159 eV energy without entropy = -431.33367902 energy(sigma->0) = -431.31932740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5119397E+03 (-0.5097524E+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 = 46184.48421173 -Hartree energ DENC = -76286.77470384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19648879 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01281795 eigenvalues EBANDS = -7114.23058816 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.25185712 eV energy without entropy = -943.26467507 energy(sigma->0) = -943.25612977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215693E+02 (-0.1211170E+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 = 46184.48421173 -Hartree energ DENC = -76286.77470384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19648879 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01264927 eigenvalues EBANDS = -7126.38734669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.40878434 eV energy without entropy = -955.42143361 energy(sigma->0) = -955.41300076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3988329E+00 (-0.3983013E+00) number of electron 559.9999832 magnetization augmentation part 51.8931460 magnetization Broyden mixing: rms(total) = 0.81282E+01 rms(broyden)= 0.81226E+01 rms(prec ) = 0.84396E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -76286.77470384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19648879 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01261260 eigenvalues EBANDS = -7126.78614292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.80761723 eV energy without entropy = -955.82022983 energy(sigma->0) = -955.81182143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080734E+03 (-0.4704089E+02) number of electron 559.9999864 magnetization augmentation part 42.2579416 magnetization Broyden mixing: rms(total) = 0.37656E+01 rms(broyden)= 0.37633E+01 rms(prec ) = 0.37983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -77589.62985606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.13355045 PAW double counting = 45933.10775880 -45536.48762681 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5776.07104682 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.73424191 eV energy without entropy = -847.74583773 energy(sigma->0) = -847.73810718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4669227E+00 (-0.1448402E+01) number of electron 559.9999866 magnetization augmentation part 41.5745910 magnetization Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.2789 1.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -77796.95755193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.32591704 PAW double counting = 65643.64011883 -65246.70947180 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.77930995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.26731921 eV energy without entropy = -847.27891507 energy(sigma->0) = -847.27118450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3338920E+00 (-0.9683653E-01) number of electron 559.9999865 magnetization augmentation part 41.7885259 magnetization Broyden mixing: rms(total) = 0.59318E+00 rms(broyden)= 0.59316E+00 rms(prec ) = 0.61044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 1.0865 1.0865 2.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -77892.12077171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.27373855 PAW double counting = 75689.27348821 -75292.40478119 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.16807967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93342722 eV energy without entropy = -846.94502308 energy(sigma->0) = -846.93729251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4692218E-01 (-0.4068754E-01) number of electron 559.9999865 magnetization augmentation part 41.7133752 magnetization Broyden mixing: rms(total) = 0.85402E-01 rms(broyden)= 0.85356E-01 rms(prec ) = 0.96005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 2.5216 1.0376 1.0376 1.4031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78014.61906987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17770901 PAW double counting = 83530.80597835 -83134.51480288 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5370.94929823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88650504 eV energy without entropy = -846.89810091 energy(sigma->0) = -846.89037033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6660686E-02 (-0.7398509E-02) number of electron 559.9999865 magnetization augmentation part 41.6699907 magnetization Broyden mixing: rms(total) = 0.59742E-01 rms(broyden)= 0.59713E-01 rms(prec ) = 0.67899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.5542 1.6575 1.0268 1.0268 0.6454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78037.37209032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73642876 PAW double counting = 83109.70766563 -82713.38052124 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5348.79762715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89316573 eV energy without entropy = -846.90476159 energy(sigma->0) = -846.89703102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6469203E-04 (-0.6724761E-03) number of electron 559.9999865 magnetization augmentation part 41.6836214 magnetization Broyden mixing: rms(total) = 0.34062E-01 rms(broyden)= 0.34059E-01 rms(prec ) = 0.42839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.5075 2.2327 1.0340 1.0340 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78047.57515497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83638461 PAW double counting = 82899.10165193 -82502.69409510 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5338.77486609 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89310104 eV energy without entropy = -846.90469690 energy(sigma->0) = -846.89696632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1454350E-02 (-0.6959170E-03) number of electron 559.9999865 magnetization augmentation part 41.6838818 magnetization Broyden mixing: rms(total) = 0.11886E-01 rms(broyden)= 0.11875E-01 rms(prec ) = 0.20979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.9419 2.5220 1.1446 1.1446 0.9007 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78064.01126606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97702922 PAW double counting = 82577.00618805 -82180.53314963 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5322.54633556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89455539 eV energy without entropy = -846.90615125 energy(sigma->0) = -846.89842067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3726380E-02 (-0.4509568E-03) number of electron 559.9999865 magnetization augmentation part 41.6890475 magnetization Broyden mixing: rms(total) = 0.13546E-01 rms(broyden)= 0.13540E-01 rms(prec ) = 0.17660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 3.1171 2.5420 1.1323 1.1323 1.1468 1.1468 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78076.33731166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04549766 PAW double counting = 82473.46404098 -82076.94116860 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5310.34231874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89828177 eV energy without entropy = -846.90987763 energy(sigma->0) = -846.90214705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4437148E-02 (-0.2986332E-03) number of electron 559.9999865 magnetization augmentation part 41.6889397 magnetization Broyden mixing: rms(total) = 0.94230E-02 rms(broyden)= 0.94147E-02 rms(prec ) = 0.12252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5794 3.4500 2.4834 2.0559 1.1279 1.1279 0.8998 1.0400 1.0148 1.0148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78083.49640702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06925197 PAW double counting = 82523.20644789 -82126.68194648 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5303.21304388 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90271891 eV energy without entropy = -846.91431478 energy(sigma->0) = -846.90658420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4665005E-02 (-0.1098380E-03) number of electron 559.9999865 magnetization augmentation part 41.6864727 magnetization Broyden mixing: rms(total) = 0.33449E-02 rms(broyden)= 0.33388E-02 rms(prec ) = 0.53969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7030 4.7708 2.7549 2.4961 1.0880 1.0880 1.0722 1.0722 0.9041 0.9041 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78091.24973068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10358345 PAW double counting = 82611.52362208 -82215.00741221 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5295.49042515 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90738392 eV energy without entropy = -846.91897979 energy(sigma->0) = -846.91124921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2529381E-02 (-0.4470047E-04) number of electron 559.9999865 magnetization augmentation part 41.6853715 magnetization Broyden mixing: rms(total) = 0.36797E-02 rms(broyden)= 0.36782E-02 rms(prec ) = 0.43685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 5.3249 2.8305 2.4679 1.0458 1.0458 1.2508 1.0107 1.0107 1.1021 0.8590 0.9389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78095.72487996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10860944 PAW double counting = 82638.46728782 -82241.95538548 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5291.01852372 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90991330 eV energy without entropy = -846.92150917 energy(sigma->0) = -846.91377859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1095976E-02 (-0.2139018E-04) number of electron 559.9999865 magnetization augmentation part 41.6854157 magnetization Broyden mixing: rms(total) = 0.25312E-02 rms(broyden)= 0.25294E-02 rms(prec ) = 0.30082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 5.6092 2.8141 2.4568 1.4076 1.0097 1.0097 1.1897 1.1897 1.0489 1.0489 0.8445 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78096.87901879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10307465 PAW double counting = 82621.57951814 -82225.06839239 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.85916948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91100927 eV energy without entropy = -846.92260514 energy(sigma->0) = -846.91487456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.6913280E-03 (-0.3132120E-05) number of electron 559.9999865 magnetization augmentation part 41.6857329 magnetization Broyden mixing: rms(total) = 0.13468E-02 rms(broyden)= 0.13466E-02 rms(prec ) = 0.17370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8503 6.7611 3.1570 2.4935 2.4935 0.9735 0.9735 1.1759 1.1759 1.0197 1.0197 0.9711 0.9711 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78097.55262455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09992944 PAW double counting = 82611.19422291 -82214.68331566 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.18289134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91170060 eV energy without entropy = -846.92329647 energy(sigma->0) = -846.91556589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5646353E-03 (-0.4065097E-05) number of electron 559.9999865 magnetization augmentation part 41.6860457 magnetization Broyden mixing: rms(total) = 0.67502E-03 rms(broyden)= 0.67420E-03 rms(prec ) = 0.84433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8524 7.0566 3.4209 2.6151 2.4771 0.9887 0.9887 1.1992 1.1992 1.0247 1.0247 1.1020 1.1020 0.8677 0.8677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78098.29169340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09748259 PAW double counting = 82605.17164347 -82208.66152917 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.44114733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91226524 eV energy without entropy = -846.92386111 energy(sigma->0) = -846.91613053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1133820E-03 (-0.3076949E-05) number of electron 559.9999865 magnetization augmentation part 41.6857752 magnetization Broyden mixing: rms(total) = 0.65216E-03 rms(broyden)= 0.65109E-03 rms(prec ) = 0.73257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8205 7.3296 3.5970 2.8187 2.4802 1.2301 1.2301 0.9830 0.9830 1.2382 1.0190 1.0190 0.9102 0.9102 0.7795 0.7795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78098.47597487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10014890 PAW double counting = 82606.48803019 -82209.97795405 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.25960739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91237862 eV energy without entropy = -846.92397449 energy(sigma->0) = -846.91624391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3964300E-04 (-0.3483091E-06) number of electron 559.9999865 magnetization augmentation part 41.6859176 magnetization Broyden mixing: rms(total) = 0.57476E-03 rms(broyden)= 0.57472E-03 rms(prec ) = 0.62244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8231 7.3731 3.7803 2.8232 2.4520 1.7413 1.2037 1.2037 1.0519 1.0519 0.8567 0.8773 0.8773 0.9658 0.9658 0.9728 0.9728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78098.53775002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09997499 PAW double counting = 82605.49314380 -82208.98195014 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.19881549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91241826 eV energy without entropy = -846.92401413 energy(sigma->0) = -846.91628355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2006112E-04 (-0.2046743E-06) number of electron 559.9999865 magnetization augmentation part 41.6859561 magnetization Broyden mixing: rms(total) = 0.26575E-03 rms(broyden)= 0.26565E-03 rms(prec ) = 0.30120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8985 7.7248 4.6611 2.9502 2.4961 2.2842 0.9892 0.9892 1.1698 1.1698 1.0005 1.0005 1.1002 1.0229 1.0229 0.9933 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78098.58603833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10053381 PAW double counting = 82607.84914545 -82211.33740761 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.15165024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91243832 eV energy without entropy = -846.92403419 energy(sigma->0) = -846.91630361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9125302E-05 (-0.1554425E-06) number of electron 559.9999865 magnetization augmentation part 41.6859561 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46184.48421173 -Hartree energ DENC = -78098.65495444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10142476 PAW double counting = 82608.49763472 -82211.98565501 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.08387608 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91244745 eV energy without entropy = -846.92404332 energy(sigma->0) = -846.91631274 -------------------------------------------------------------------------------------------------------- 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 -90.3463 2 -90.3185 3 -90.2596 4 -89.9552 5 -90.0971 6 -90.2298 7 -90.4534 8 -90.1959 9 -90.2559 10 -90.2797 11 -89.9275 12 -90.4823 13 -90.2169 14 -90.3844 15 -90.4806 16 -90.3007 17 -91.2316 18 -89.9693 19 -90.4265 20 -90.2015 21 -90.5115 22 -90.2640 23 -90.1863 24 -90.7162 25 -89.9483 26 -90.6161 27 -90.1951 28 -91.2301 29 -90.8400 30 -90.6603 31 -90.5839 32 -75.4396 33 -76.3813 34 -76.1654 35 -76.0554 36 -76.4524 37 -76.1547 38 -76.1552 39 -75.9707 40 -76.0660 41 -76.2710 42 -76.0749 43 -75.7701 44 -76.2212 45 -76.3617 46 -76.2245 47 -76.8136 48 -75.4675 49 -76.0033 50 -76.1140 51 -76.2106 52 -76.4197 53 -76.2055 54 -76.1728 55 -76.2401 56 -76.0536 57 -76.3622 58 -76.0548 59 -76.3882 60 -76.1363 61 -76.0860 62 -76.5818 63 -75.4691 64 -76.5388 65 -76.1473 66 -76.9771 67 -76.5053 68 -76.4575 69 -76.1297 70 -76.6482 71 -76.0770 72 -76.4021 73 -76.0616 74 -76.5829 75 -76.2958 76 -76.8263 77 -76.3110 78 -76.4045 79 -75.4933 80 -76.1340 81 -76.0997 82 -76.5912 83 -76.4875 84 -76.2716 85 -76.1746 86 -76.9760 87 -76.0525 88 -76.5699 89 -76.0439 90 -76.5168 91 -76.1979 92 -76.3534 93 -76.2066 94 -76.3856 95 -76.6117 96 -76.5674 97 -76.3822 98 -76.4121 99 -76.0594 100 -76.4290 101 -74.4493 102 -38.9270 103 -40.6594 104 -38.9622 105 -40.6126 106 -38.9411 107 -40.7081 108 -38.9684 109 -40.6874 110 -40.4998 111 -40.3571 112 -40.6279 113 -40.2850 114 -40.1122 115 -40.6635 116 -38.3983 117 -38.6496 E-fermi : -1.0419 XC(G=0): -6.1400 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4911 2.00000 2 -21.9068 2.00000 3 -21.8934 2.00000 4 -21.8007 2.00000 5 -21.6716 2.00000 6 -21.6394 2.00000 7 -21.5951 2.00000 8 -21.5044 2.00000 9 -21.4949 2.00000 10 -21.4252 2.00000 11 -21.3952 2.00000 12 -21.3785 2.00000 13 -21.3077 2.00000 14 -21.2705 2.00000 15 -21.1587 2.00000 16 -21.1292 2.00000 17 -21.1102 2.00000 18 -21.1054 2.00000 19 -21.0755 2.00000 20 -21.0428 2.00000 21 -20.9752 2.00000 22 -20.9124 2.00000 23 -20.8881 2.00000 24 -20.8159 2.00000 25 -20.7842 2.00000 26 -20.7613 2.00000 27 -20.6706 2.00000 28 -20.6014 2.00000 29 -20.5753 2.00000 30 -20.5322 2.00000 31 -20.4823 2.00000 32 -20.4446 2.00000 33 -20.4337 2.00000 34 -20.4080 2.00000 35 -20.3783 2.00000 36 -20.3460 2.00000 37 -20.3347 2.00000 38 -20.2889 2.00000 39 -20.2351 2.00000 40 -20.2038 2.00000 41 -20.1567 2.00000 42 -20.1497 2.00000 43 -20.1423 2.00000 44 -20.1048 2.00000 45 -20.0913 2.00000 46 -20.0543 2.00000 47 -20.0305 2.00000 48 -20.0075 2.00000 49 -19.9799 2.00000 50 -19.9739 2.00000 51 -19.9601 2.00000 52 -19.9194 2.00000 53 -19.9029 2.00000 54 -19.8810 2.00000 55 -19.8751 2.00000 56 -19.8273 2.00000 57 -19.8202 2.00000 58 -19.7919 2.00000 59 -19.7800 2.00000 60 -19.7653 2.00000 61 -19.7486 2.00000 62 -19.7254 2.00000 63 -19.6996 2.00000 64 -19.6867 2.00000 65 -19.6658 2.00000 66 -19.6553 2.00000 67 -19.5773 2.00000 68 -19.5603 2.00000 69 -19.5472 2.00000 70 -19.1886 2.00000 71 -11.7466 2.00000 72 -11.3282 2.00000 73 -11.2051 2.00000 74 -11.0198 2.00000 75 -10.9642 2.00000 76 -10.9389 2.00000 77 -10.9170 2.00000 78 -10.8031 2.00000 79 -10.7808 2.00000 80 -10.7658 2.00000 81 -10.5253 2.00000 82 -10.1587 2.00000 83 -10.0130 2.00000 84 -10.0120 2.00000 85 -9.9810 2.00000 86 -9.9747 2.00000 87 -9.9585 2.00000 88 -9.9119 2.00000 89 -9.8845 2.00000 90 -9.7532 2.00000 91 -9.6642 2.00000 92 -9.5539 2.00000 93 -9.1917 2.00000 94 -9.1140 2.00000 95 -8.9851 2.00000 96 -8.9433 2.00000 97 -8.8934 2.00000 98 -8.8551 2.00000 99 -8.8188 2.00000 100 -8.7703 2.00000 101 -8.7351 2.00000 102 -8.6844 2.00000 103 -8.6076 2.00000 104 -8.5533 2.00000 105 -8.5034 2.00000 106 -8.4213 2.00000 107 -8.3603 2.00000 108 -8.3022 2.00000 109 -8.2080 2.00000 110 -8.1546 2.00000 111 -8.1302 2.00000 112 -8.0611 2.00000 113 -8.0330 2.00000 114 -8.0102 2.00000 115 -7.9998 2.00000 116 -7.9812 2.00000 117 -7.9604 2.00000 118 -7.9418 2.00000 119 -7.9107 2.00000 120 -7.8951 2.00000 121 -7.8898 2.00000 122 -7.8634 2.00000 123 -7.8363 2.00000 124 -7.7995 2.00000 125 -7.7512 2.00000 126 -7.7181 2.00000 127 -7.6995 2.00000 128 -7.6734 2.00000 129 -7.6246 2.00000 130 -7.5721 2.00000 131 -7.5590 2.00000 132 -7.5264 2.00000 133 -7.4965 2.00000 134 -7.4876 2.00000 135 -7.4321 2.00000 136 -7.3956 2.00000 137 -7.2869 2.00000 138 -7.2584 2.00000 139 -7.1675 2.00000 140 -7.1517 2.00000 141 -6.9885 2.00000 142 -6.6994 2.00000 143 -6.3130 2.00000 144 -6.0611 2.00000 145 -5.9919 2.00000 146 -5.8435 2.00000 147 -5.7795 2.00000 148 -5.7554 2.00000 149 -5.7166 2.00000 150 -5.6748 2.00000 151 -5.6601 2.00000 152 -5.6407 2.00000 153 -5.5879 2.00000 154 -5.5625 2.00000 155 -5.5205 2.00000 156 -5.4985 2.00000 157 -5.4854 2.00000 158 -5.4648 2.00000 159 -5.4373 2.00000 160 -5.4170 2.00000 161 -5.4019 2.00000 162 -5.3805 2.00000 163 -5.3686 2.00000 164 -5.3422 2.00000 165 -5.2794 2.00000 166 -5.2569 2.00000 167 -5.2279 2.00000 168 -5.2055 2.00000 169 -5.1274 2.00000 170 -5.0913 2.00000 171 -5.0707 2.00000 172 -5.0586 2.00000 173 -5.0405 2.00000 174 -5.0239 2.00000 175 -4.9976 2.00000 176 -4.9621 2.00000 177 -4.9380 2.00000 178 -4.9216 2.00000 179 -4.8956 2.00000 180 -4.8735 2.00000 181 -4.8485 2.00000 182 -4.8403 2.00000 183 -4.8323 2.00000 184 -4.8183 2.00000 185 -4.7652 2.00000 186 -4.7545 2.00000 187 -4.7299 2.00000 188 -4.7232 2.00000 189 -4.7057 2.00000 190 -4.7042 2.00000 191 -4.6641 2.00000 192 -4.6359 2.00000 193 -4.6077 2.00000 194 -4.6007 2.00000 195 -4.5574 2.00000 196 -4.5226 2.00000 197 -4.5163 2.00000 198 -4.4892 2.00000 199 -4.4670 2.00000 200 -4.4546 2.00000 201 -4.4202 2.00000 202 -4.4122 2.00000 203 -4.3654 2.00000 204 -4.3566 2.00000 205 -4.3379 2.00000 206 -4.3154 2.00000 207 -4.3045 2.00000 208 -4.2735 2.00000 209 -4.2702 2.00000 210 -4.2343 2.00000 211 -4.2140 2.00000 212 -4.1694 2.00000 213 -4.1469 2.00000 214 -4.1196 2.00000 215 -4.0899 2.00000 216 -4.0748 2.00000 217 -4.0442 2.00000 218 -3.9948 2.00000 219 -3.9876 2.00000 220 -3.9616 2.00000 221 -3.9273 2.00000 222 -3.9182 2.00000 223 -3.8835 2.00000 224 -3.8732 2.00000 225 -3.8647 2.00000 226 -3.8493 2.00000 227 -3.8311 2.00000 228 -3.8052 2.00000 229 -3.7677 2.00000 230 -3.7546 2.00000 231 -3.7260 2.00000 232 -3.7115 2.00000 233 -3.6974 2.00000 234 -3.6760 2.00000 235 -3.6337 2.00000 236 -3.6215 2.00000 237 -3.5891 2.00000 238 -3.5708 2.00000 239 -3.5651 2.00000 240 -3.5107 2.00000 241 -3.4898 2.00000 242 -3.4836 2.00000 243 -3.4492 2.00000 244 -3.4471 2.00000 245 -3.4115 2.00000 246 -3.4099 2.00000 247 -3.3692 2.00000 248 -3.3464 2.00000 249 -3.3194 2.00000 250 -3.3129 2.00000 251 -3.2741 2.00000 252 -3.2616 2.00000 253 -3.2527 2.00000 254 -3.2138 2.00000 255 -3.2022 2.00000 256 -3.1800 2.00000 257 -3.1508 2.00000 258 -3.1318 2.00000 259 -3.1093 2.00000 260 -3.0948 2.00000 261 -3.0700 2.00000 262 -3.0525 2.00000 263 -3.0380 2.00000 264 -3.0195 2.00000 265 -3.0066 2.00000 266 -2.9803 2.00000 267 -2.9612 2.00000 268 -2.8930 2.00000 269 -2.8616 2.00000 270 -2.8537 2.00000 271 -2.8239 2.00000 272 -2.7533 2.00000 273 -2.7113 2.00000 274 -2.6992 2.00000 275 -2.6702 2.00000 276 -2.5618 2.00000 277 -2.5061 2.00000 278 -2.5016 2.00000 279 -2.4274 2.00000 280 -1.2102 1.99998 281 2.5173 -0.00000 282 3.1311 -0.00000 283 3.6196 -0.00000 284 4.0356 -0.00000 285 4.3343 0.00000 286 4.4696 0.00000 287 4.5029 0.00000 288 4.5451 0.00000 289 4.6119 0.00000 290 4.8304 0.00000 291 4.8582 0.00000 292 5.1229 0.00000 293 5.1460 0.00000 294 5.1777 0.00000 295 5.2293 0.00000 296 5.2749 0.00000 297 5.3334 0.00000 298 5.3870 0.00000 299 5.4495 0.00000 300 5.5074 0.00000 301 5.6042 0.00000 302 5.6263 0.00000 303 5.7125 0.00000 304 5.7422 0.00000 305 5.8530 0.00000 306 5.8971 0.00000 307 5.9553 0.00000 308 6.0133 0.00000 309 6.0799 0.00000 310 6.1246 0.00000 311 6.1927 0.00000 312 6.2128 0.00000 313 6.2305 0.00000 314 6.2506 0.00000 315 6.3136 0.00000 316 6.3386 0.00000 317 6.3579 0.00000 318 6.4071 0.00000 319 6.4336 0.00000 320 6.5056 0.00000 321 6.5080 0.00000 322 6.5599 0.00000 323 6.5739 0.00000 324 6.6080 0.00000 325 6.6205 0.00000 326 6.6497 0.00000 327 6.6773 0.00000 328 6.7385 0.00000 329 6.7586 0.00000 330 6.7972 0.00000 331 6.7990 0.00000 332 6.8311 0.00000 333 6.8485 0.00000 334 6.8746 0.00000 335 6.8958 0.00000 336 6.9282 0.00000 337 6.9713 0.00000 338 7.0135 0.00000 339 7.0549 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.4742 2.00000 2 -21.9819 2.00000 3 -21.8269 2.00000 4 -21.7719 2.00000 5 -21.7215 2.00000 6 -21.6271 2.00000 7 -21.5658 2.00000 8 -21.5329 2.00000 9 -21.4546 2.00000 10 -21.4036 2.00000 11 -21.3738 2.00000 12 -21.3409 2.00000 13 -21.3210 2.00000 14 -21.2953 2.00000 15 -21.2693 2.00000 16 -21.2561 2.00000 17 -21.2239 2.00000 18 -21.2001 2.00000 19 -21.0104 2.00000 20 -20.9870 2.00000 21 -20.8844 2.00000 22 -20.8403 2.00000 23 -20.8321 2.00000 24 -20.7896 2.00000 25 -20.7282 2.00000 26 -20.6977 2.00000 27 -20.6766 2.00000 28 -20.6286 2.00000 29 -20.6137 2.00000 30 -20.5624 2.00000 31 -20.5007 2.00000 32 -20.4643 2.00000 33 -20.4347 2.00000 34 -20.4082 2.00000 35 -20.3444 2.00000 36 -20.3363 2.00000 37 -20.2809 2.00000 38 -20.2450 2.00000 39 -20.2276 2.00000 40 -20.2086 2.00000 41 -20.1865 2.00000 42 -20.1635 2.00000 43 -20.1218 2.00000 44 -20.1021 2.00000 45 -20.0575 2.00000 46 -20.0421 2.00000 47 -20.0338 2.00000 48 -20.0112 2.00000 49 -19.9922 2.00000 50 -19.9911 2.00000 51 -19.9630 2.00000 52 -19.9379 2.00000 53 -19.9041 2.00000 54 -19.8918 2.00000 55 -19.8733 2.00000 56 -19.8380 2.00000 57 -19.8289 2.00000 58 -19.7834 2.00000 59 -19.7708 2.00000 60 -19.7638 2.00000 61 -19.7587 2.00000 62 -19.7449 2.00000 63 -19.7349 2.00000 64 -19.7257 2.00000 65 -19.6709 2.00000 66 -19.6515 2.00000 67 -19.5675 2.00000 68 -19.5602 2.00000 69 -19.5463 2.00000 70 -19.1888 2.00000 71 -11.5344 2.00000 72 -11.4141 2.00000 73 -11.2533 2.00000 74 -11.1112 2.00000 75 -11.0133 2.00000 76 -10.9442 2.00000 77 -10.7235 2.00000 78 -10.6814 2.00000 79 -10.6318 2.00000 80 -10.6001 2.00000 81 -10.5863 2.00000 82 -10.5306 2.00000 83 -10.4370 2.00000 84 -10.3826 2.00000 85 -10.0877 2.00000 86 -9.9679 2.00000 87 -9.8961 2.00000 88 -9.8121 2.00000 89 -9.6590 2.00000 90 -9.3548 2.00000 91 -9.3034 2.00000 92 -9.2373 2.00000 93 -9.1995 2.00000 94 -9.1865 2.00000 95 -9.1790 2.00000 96 -9.1337 2.00000 97 -9.1030 2.00000 98 -8.9845 2.00000 99 -8.7977 2.00000 100 -8.7910 2.00000 101 -8.7516 2.00000 102 -8.6883 2.00000 103 -8.6781 2.00000 104 -8.5696 2.00000 105 -8.5046 2.00000 106 -8.3899 2.00000 107 -8.2976 2.00000 108 -8.2812 2.00000 109 -8.1796 2.00000 110 -8.1474 2.00000 111 -8.1071 2.00000 112 -8.0548 2.00000 113 -8.0351 2.00000 114 -8.0263 2.00000 115 -8.0123 2.00000 116 -7.9839 2.00000 117 -7.9403 2.00000 118 -7.9290 2.00000 119 -7.8881 2.00000 120 -7.8691 2.00000 121 -7.8502 2.00000 122 -7.8354 2.00000 123 -7.8014 2.00000 124 -7.7624 2.00000 125 -7.7502 2.00000 126 -7.7414 2.00000 127 -7.7186 2.00000 128 -7.6864 2.00000 129 -7.6676 2.00000 130 -7.5917 2.00000 131 -7.5816 2.00000 132 -7.5528 2.00000 133 -7.5225 2.00000 134 -7.4749 2.00000 135 -7.4429 2.00000 136 -7.4260 2.00000 137 -7.3419 2.00000 138 -7.2194 2.00000 139 -7.1664 2.00000 140 -7.1291 2.00000 141 -6.9753 2.00000 142 -6.7412 2.00000 143 -6.2371 2.00000 144 -6.0873 2.00000 145 -5.9840 2.00000 146 -5.8647 2.00000 147 -5.7950 2.00000 148 -5.7300 2.00000 149 -5.7091 2.00000 150 -5.7058 2.00000 151 -5.6788 2.00000 152 -5.6411 2.00000 153 -5.5964 2.00000 154 -5.5656 2.00000 155 -5.5354 2.00000 156 -5.4981 2.00000 157 -5.4656 2.00000 158 -5.4061 2.00000 159 -5.3804 2.00000 160 -5.3724 2.00000 161 -5.3562 2.00000 162 -5.3419 2.00000 163 -5.3169 2.00000 164 -5.2736 2.00000 165 -5.2643 2.00000 166 -5.2349 2.00000 167 -5.2106 2.00000 168 -5.1930 2.00000 169 -5.1651 2.00000 170 -5.1447 2.00000 171 -5.1396 2.00000 172 -5.0890 2.00000 173 -5.0734 2.00000 174 -5.0674 2.00000 175 -5.0285 2.00000 176 -5.0208 2.00000 177 -4.9971 2.00000 178 -4.9811 2.00000 179 -4.9400 2.00000 180 -4.8980 2.00000 181 -4.8630 2.00000 182 -4.8610 2.00000 183 -4.8351 2.00000 184 -4.7915 2.00000 185 -4.7846 2.00000 186 -4.7559 2.00000 187 -4.7076 2.00000 188 -4.6982 2.00000 189 -4.6786 2.00000 190 -4.6518 2.00000 191 -4.6385 2.00000 192 -4.6005 2.00000 193 -4.5592 2.00000 194 -4.5340 2.00000 195 -4.5294 2.00000 196 -4.5172 2.00000 197 -4.5008 2.00000 198 -4.4898 2.00000 199 -4.4702 2.00000 200 -4.4422 2.00000 201 -4.4103 2.00000 202 -4.3794 2.00000 203 -4.3658 2.00000 204 -4.3607 2.00000 205 -4.3284 2.00000 206 -4.3156 2.00000 207 -4.2934 2.00000 208 -4.2561 2.00000 209 -4.2537 2.00000 210 -4.2376 2.00000 211 -4.1805 2.00000 212 -4.1781 2.00000 213 -4.1574 2.00000 214 -4.1278 2.00000 215 -4.1086 2.00000 216 -4.0871 2.00000 217 -4.0805 2.00000 218 -4.0714 2.00000 219 -3.9929 2.00000 220 -3.9730 2.00000 221 -3.9264 2.00000 222 -3.8930 2.00000 223 -3.8878 2.00000 224 -3.8714 2.00000 225 -3.8531 2.00000 226 -3.8364 2.00000 227 -3.8323 2.00000 228 -3.8276 2.00000 229 -3.8121 2.00000 230 -3.7598 2.00000 231 -3.7527 2.00000 232 -3.7279 2.00000 233 -3.7062 2.00000 234 -3.6915 2.00000 235 -3.6777 2.00000 236 -3.6363 2.00000 237 -3.6171 2.00000 238 -3.5820 2.00000 239 -3.5564 2.00000 240 -3.5459 2.00000 241 -3.5095 2.00000 242 -3.4584 2.00000 243 -3.4538 2.00000 244 -3.4109 2.00000 245 -3.3982 2.00000 246 -3.3678 2.00000 247 -3.3528 2.00000 248 -3.3348 2.00000 249 -3.3072 2.00000 250 -3.3037 2.00000 251 -3.2878 2.00000 252 -3.2720 2.00000 253 -3.2449 2.00000 254 -3.2143 2.00000 255 -3.1935 2.00000 256 -3.1530 2.00000 257 -3.1363 2.00000 258 -3.1145 2.00000 259 -3.0966 2.00000 260 -3.0887 2.00000 261 -3.0842 2.00000 262 -3.0604 2.00000 263 -3.0349 2.00000 264 -3.0048 2.00000 265 -2.9957 2.00000 266 -2.9788 2.00000 267 -2.9363 2.00000 268 -2.8982 2.00000 269 -2.8928 2.00000 270 -2.8768 2.00000 271 -2.8262 2.00000 272 -2.7788 2.00000 273 -2.7252 2.00000 274 -2.6730 2.00000 275 -2.6342 2.00000 276 -2.5875 2.00000 277 -2.5162 2.00000 278 -2.5086 2.00000 279 -2.4681 2.00000 280 -1.2100 1.99935 281 2.7917 -0.00000 282 3.5682 -0.00000 283 3.6612 -0.00000 284 3.7333 -0.00000 285 3.9728 -0.00000 286 4.1855 -0.00000 287 4.3453 0.00000 288 4.7018 0.00000 289 4.7548 0.00000 290 4.7596 0.00000 291 4.8326 0.00000 292 4.8754 0.00000 293 4.9136 0.00000 294 5.1066 0.00000 295 5.1841 0.00000 296 5.3128 0.00000 297 5.3735 0.00000 298 5.4598 0.00000 299 5.5309 0.00000 300 5.6117 0.00000 301 5.6675 0.00000 302 5.7336 0.00000 303 5.7613 0.00000 304 5.7978 0.00000 305 5.8301 0.00000 306 5.9062 0.00000 307 5.9818 0.00000 308 6.0369 0.00000 309 6.0615 0.00000 310 6.1233 0.00000 311 6.1387 0.00000 312 6.1699 0.00000 313 6.2317 0.00000 314 6.2982 0.00000 315 6.3254 0.00000 316 6.3742 0.00000 317 6.4004 0.00000 318 6.4333 0.00000 319 6.5231 0.00000 320 6.5335 0.00000 321 6.5456 0.00000 322 6.5797 0.00000 323 6.6161 0.00000 324 6.6425 0.00000 325 6.6612 0.00000 326 6.6881 0.00000 327 6.7246 0.00000 328 6.7528 0.00000 329 6.7744 0.00000 330 6.8097 0.00000 331 6.8150 0.00000 332 6.8367 0.00000 333 6.8595 0.00000 334 6.8865 0.00000 335 6.9097 0.00000 336 6.9333 0.00000 337 6.9375 0.00000 338 6.9800 0.00000 339 7.0296 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.4784 2.00000 2 -21.9259 2.00000 3 -21.8692 2.00000 4 -21.7843 2.00000 5 -21.7492 2.00000 6 -21.5916 2.00000 7 -21.5684 2.00000 8 -21.5147 2.00000 9 -21.4848 2.00000 10 -21.3912 2.00000 11 -21.3807 2.00000 12 -21.3568 2.00000 13 -21.3263 2.00000 14 -21.3037 2.00000 15 -21.2694 2.00000 16 -21.2312 2.00000 17 -21.2072 2.00000 18 -21.1322 2.00000 19 -21.0464 2.00000 20 -20.9965 2.00000 21 -20.9157 2.00000 22 -20.8886 2.00000 23 -20.8126 2.00000 24 -20.7911 2.00000 25 -20.7539 2.00000 26 -20.7100 2.00000 27 -20.6642 2.00000 28 -20.6128 2.00000 29 -20.5879 2.00000 30 -20.5511 2.00000 31 -20.5104 2.00000 32 -20.4857 2.00000 33 -20.4473 2.00000 34 -20.3924 2.00000 35 -20.3644 2.00000 36 -20.3114 2.00000 37 -20.2632 2.00000 38 -20.2513 2.00000 39 -20.2389 2.00000 40 -20.2168 2.00000 41 -20.2075 2.00000 42 -20.1560 2.00000 43 -20.1090 2.00000 44 -20.0788 2.00000 45 -20.0654 2.00000 46 -20.0424 2.00000 47 -20.0250 2.00000 48 -19.9929 2.00000 49 -19.9815 2.00000 50 -19.9647 2.00000 51 -19.9227 2.00000 52 -19.9156 2.00000 53 -19.9029 2.00000 54 -19.8885 2.00000 55 -19.8676 2.00000 56 -19.8633 2.00000 57 -19.8439 2.00000 58 -19.8107 2.00000 59 -19.7992 2.00000 60 -19.7921 2.00000 61 -19.7833 2.00000 62 -19.7630 2.00000 63 -19.6940 2.00000 64 -19.6708 2.00000 65 -19.6512 2.00000 66 -19.6300 2.00000 67 -19.6200 2.00000 68 -19.5923 2.00000 69 -19.5484 2.00000 70 -19.1887 2.00000 71 -11.5706 2.00000 72 -11.4633 2.00000 73 -11.2486 2.00000 74 -11.0747 2.00000 75 -10.9242 2.00000 76 -10.9089 2.00000 77 -10.7900 2.00000 78 -10.6937 2.00000 79 -10.6235 2.00000 80 -10.5484 2.00000 81 -10.5347 2.00000 82 -10.5195 2.00000 83 -10.4969 2.00000 84 -10.4725 2.00000 85 -10.0143 2.00000 86 -9.9497 2.00000 87 -9.9216 2.00000 88 -9.8998 2.00000 89 -9.4721 2.00000 90 -9.3662 2.00000 91 -9.3589 2.00000 92 -9.2961 2.00000 93 -9.2373 2.00000 94 -9.2094 2.00000 95 -9.1432 2.00000 96 -9.1315 2.00000 97 -9.1117 2.00000 98 -8.9117 2.00000 99 -8.8933 2.00000 100 -8.7680 2.00000 101 -8.6303 2.00000 102 -8.5827 2.00000 103 -8.5172 2.00000 104 -8.4790 2.00000 105 -8.4323 2.00000 106 -8.4063 2.00000 107 -8.3986 2.00000 108 -8.3774 2.00000 109 -8.3255 2.00000 110 -8.2769 2.00000 111 -8.1985 2.00000 112 -8.1713 2.00000 113 -8.0925 2.00000 114 -8.0391 2.00000 115 -8.0112 2.00000 116 -7.9715 2.00000 117 -7.9431 2.00000 118 -7.8999 2.00000 119 -7.8666 2.00000 120 -7.8563 2.00000 121 -7.8428 2.00000 122 -7.8082 2.00000 123 -7.7870 2.00000 124 -7.7691 2.00000 125 -7.7476 2.00000 126 -7.7412 2.00000 127 -7.7023 2.00000 128 -7.6727 2.00000 129 -7.6396 2.00000 130 -7.6260 2.00000 131 -7.6022 2.00000 132 -7.5387 2.00000 133 -7.5275 2.00000 134 -7.5065 2.00000 135 -7.4078 2.00000 136 -7.3884 2.00000 137 -7.3638 2.00000 138 -7.2519 2.00000 139 -7.1637 2.00000 140 -7.1571 2.00000 141 -6.9963 2.00000 142 -6.6911 2.00000 143 -6.2666 2.00000 144 -6.0629 2.00000 145 -6.0259 2.00000 146 -5.8946 2.00000 147 -5.7870 2.00000 148 -5.7039 2.00000 149 -5.6710 2.00000 150 -5.6339 2.00000 151 -5.6234 2.00000 152 -5.6044 2.00000 153 -5.5627 2.00000 154 -5.5557 2.00000 155 -5.5340 2.00000 156 -5.5038 2.00000 157 -5.4722 2.00000 158 -5.4380 2.00000 159 -5.4213 2.00000 160 -5.4065 2.00000 161 -5.3832 2.00000 162 -5.3452 2.00000 163 -5.3207 2.00000 164 -5.2736 2.00000 165 -5.2339 2.00000 166 -5.2084 2.00000 167 -5.1949 2.00000 168 -5.1728 2.00000 169 -5.1613 2.00000 170 -5.1255 2.00000 171 -5.1012 2.00000 172 -5.0851 2.00000 173 -5.0593 2.00000 174 -5.0362 2.00000 175 -5.0181 2.00000 176 -4.9880 2.00000 177 -4.9574 2.00000 178 -4.9480 2.00000 179 -4.9320 2.00000 180 -4.8732 2.00000 181 -4.8640 2.00000 182 -4.8308 2.00000 183 -4.8211 2.00000 184 -4.8020 2.00000 185 -4.7823 2.00000 186 -4.7679 2.00000 187 -4.7479 2.00000 188 -4.7354 2.00000 189 -4.7030 2.00000 190 -4.6847 2.00000 191 -4.6624 2.00000 192 -4.6575 2.00000 193 -4.6188 2.00000 194 -4.5916 2.00000 195 -4.5771 2.00000 196 -4.5412 2.00000 197 -4.5192 2.00000 198 -4.4978 2.00000 199 -4.4626 2.00000 200 -4.4257 2.00000 201 -4.4027 2.00000 202 -4.3844 2.00000 203 -4.3588 2.00000 204 -4.3462 2.00000 205 -4.3148 2.00000 206 -4.2882 2.00000 207 -4.2583 2.00000 208 -4.2352 2.00000 209 -4.2210 2.00000 210 -4.1848 2.00000 211 -4.1620 2.00000 212 -4.1484 2.00000 213 -4.1426 2.00000 214 -4.1242 2.00000 215 -4.0940 2.00000 216 -4.0729 2.00000 217 -4.0480 2.00000 218 -4.0289 2.00000 219 -4.0157 2.00000 220 -4.0015 2.00000 221 -3.9954 2.00000 222 -3.9501 2.00000 223 -3.9463 2.00000 224 -3.9340 2.00000 225 -3.9116 2.00000 226 -3.8745 2.00000 227 -3.8365 2.00000 228 -3.8173 2.00000 229 -3.7758 2.00000 230 -3.7431 2.00000 231 -3.7258 2.00000 232 -3.7063 2.00000 233 -3.7008 2.00000 234 -3.6730 2.00000 235 -3.6416 2.00000 236 -3.6181 2.00000 237 -3.6162 2.00000 238 -3.6038 2.00000 239 -3.5344 2.00000 240 -3.4940 2.00000 241 -3.4891 2.00000 242 -3.4626 2.00000 243 -3.4422 2.00000 244 -3.4294 2.00000 245 -3.4237 2.00000 246 -3.3533 2.00000 247 -3.3489 2.00000 248 -3.3360 2.00000 249 -3.3252 2.00000 250 -3.2991 2.00000 251 -3.2719 2.00000 252 -3.2562 2.00000 253 -3.2429 2.00000 254 -3.2235 2.00000 255 -3.2030 2.00000 256 -3.1945 2.00000 257 -3.1642 2.00000 258 -3.1475 2.00000 259 -3.1241 2.00000 260 -3.1094 2.00000 261 -3.0872 2.00000 262 -3.0543 2.00000 263 -3.0214 2.00000 264 -3.0021 2.00000 265 -2.9855 2.00000 266 -2.9611 2.00000 267 -2.9322 2.00000 268 -2.9251 2.00000 269 -2.8984 2.00000 270 -2.8881 2.00000 271 -2.8563 2.00000 272 -2.7625 2.00000 273 -2.7036 2.00000 274 -2.6866 2.00000 275 -2.6244 2.00000 276 -2.6144 2.00000 277 -2.5326 2.00000 278 -2.4825 2.00000 279 -2.4499 2.00000 280 -1.2106 2.00078 281 2.9871 -0.00000 282 3.2757 -0.00000 283 3.6243 -0.00000 284 3.6708 -0.00000 285 4.0626 -0.00000 286 4.0971 -0.00000 287 4.4213 0.00000 288 4.6651 0.00000 289 4.7487 0.00000 290 4.7791 0.00000 291 4.8294 0.00000 292 4.8407 0.00000 293 5.0458 0.00000 294 5.1773 0.00000 295 5.2845 0.00000 296 5.3146 0.00000 297 5.3831 0.00000 298 5.4825 0.00000 299 5.5388 0.00000 300 5.5889 0.00000 301 5.6444 0.00000 302 5.6492 0.00000 303 5.7196 0.00000 304 5.7833 0.00000 305 5.8797 0.00000 306 5.9035 0.00000 307 5.9211 0.00000 308 5.9734 0.00000 309 6.0229 0.00000 310 6.0907 0.00000 311 6.1716 0.00000 312 6.2321 0.00000 313 6.2627 0.00000 314 6.2958 0.00000 315 6.3866 0.00000 316 6.3949 0.00000 317 6.4203 0.00000 318 6.4442 0.00000 319 6.4615 0.00000 320 6.4974 0.00000 321 6.5227 0.00000 322 6.5272 0.00000 323 6.6006 0.00000 324 6.6299 0.00000 325 6.6560 0.00000 326 6.6847 0.00000 327 6.7158 0.00000 328 6.7449 0.00000 329 6.7495 0.00000 330 6.7884 0.00000 331 6.7961 0.00000 332 6.8358 0.00000 333 6.8460 0.00000 334 6.9012 0.00000 335 6.9208 0.00000 336 6.9663 0.00000 337 6.9757 0.00000 338 7.0418 0.00000 339 7.0506 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.4625 2.00000 2 -21.9547 2.00000 3 -21.8596 2.00000 4 -21.7512 2.00000 5 -21.6894 2.00000 6 -21.6735 2.00000 7 -21.5849 2.00000 8 -21.5192 2.00000 9 -21.4899 2.00000 10 -21.4543 2.00000 11 -21.4075 2.00000 12 -21.3823 2.00000 13 -21.3182 2.00000 14 -21.3005 2.00000 15 -21.2386 2.00000 16 -21.1946 2.00000 17 -21.1563 2.00000 18 -21.1201 2.00000 19 -21.0925 2.00000 20 -20.9894 2.00000 21 -20.9595 2.00000 22 -20.9284 2.00000 23 -20.8264 2.00000 24 -20.7959 2.00000 25 -20.7363 2.00000 26 -20.6918 2.00000 27 -20.6579 2.00000 28 -20.5857 2.00000 29 -20.5404 2.00000 30 -20.5078 2.00000 31 -20.4890 2.00000 32 -20.4474 2.00000 33 -20.4331 2.00000 34 -20.4005 2.00000 35 -20.3931 2.00000 36 -20.3455 2.00000 37 -20.2702 2.00000 38 -20.2253 2.00000 39 -20.2058 2.00000 40 -20.1550 2.00000 41 -20.1275 2.00000 42 -20.1231 2.00000 43 -20.1043 2.00000 44 -20.0971 2.00000 45 -20.0848 2.00000 46 -20.0705 2.00000 47 -20.0485 2.00000 48 -20.0301 2.00000 49 -19.9970 2.00000 50 -19.9758 2.00000 51 -19.9624 2.00000 52 -19.9340 2.00000 53 -19.9030 2.00000 54 -19.8898 2.00000 55 -19.8710 2.00000 56 -19.8570 2.00000 57 -19.8478 2.00000 58 -19.8128 2.00000 59 -19.8042 2.00000 60 -19.7867 2.00000 61 -19.7671 2.00000 62 -19.7534 2.00000 63 -19.7487 2.00000 64 -19.7319 2.00000 65 -19.6372 2.00000 66 -19.6207 2.00000 67 -19.6141 2.00000 68 -19.5906 2.00000 69 -19.5471 2.00000 70 -19.1887 2.00000 71 -11.4303 2.00000 72 -11.2405 2.00000 73 -11.1834 2.00000 74 -11.1270 2.00000 75 -11.0944 2.00000 76 -10.9204 2.00000 77 -10.8762 2.00000 78 -10.8528 2.00000 79 -10.7870 2.00000 80 -10.7195 2.00000 81 -10.5297 2.00000 82 -10.4446 2.00000 83 -10.3499 2.00000 84 -10.3107 2.00000 85 -10.0374 2.00000 86 -10.0082 2.00000 87 -9.8772 2.00000 88 -9.7492 2.00000 89 -9.5603 2.00000 90 -9.4921 2.00000 91 -9.4609 2.00000 92 -9.3000 2.00000 93 -9.2633 2.00000 94 -9.1494 2.00000 95 -9.1184 2.00000 96 -9.0083 2.00000 97 -8.9377 2.00000 98 -8.8508 2.00000 99 -8.8119 2.00000 100 -8.7848 2.00000 101 -8.7298 2.00000 102 -8.7151 2.00000 103 -8.6786 2.00000 104 -8.5126 2.00000 105 -8.4493 2.00000 106 -8.4273 2.00000 107 -8.3722 2.00000 108 -8.3553 2.00000 109 -8.3249 2.00000 110 -8.2575 2.00000 111 -8.1637 2.00000 112 -8.1299 2.00000 113 -8.0066 2.00000 114 -8.0038 2.00000 115 -7.9899 2.00000 116 -7.9662 2.00000 117 -7.9437 2.00000 118 -7.9259 2.00000 119 -7.8983 2.00000 120 -7.8664 2.00000 121 -7.8399 2.00000 122 -7.8280 2.00000 123 -7.7954 2.00000 124 -7.7863 2.00000 125 -7.7614 2.00000 126 -7.7211 2.00000 127 -7.6978 2.00000 128 -7.6655 2.00000 129 -7.6553 2.00000 130 -7.6384 2.00000 131 -7.6080 2.00000 132 -7.5371 2.00000 133 -7.5166 2.00000 134 -7.5018 2.00000 135 -7.4691 2.00000 136 -7.4027 2.00000 137 -7.3894 2.00000 138 -7.1893 2.00000 139 -7.1788 2.00000 140 -7.1443 2.00000 141 -6.9901 2.00000 142 -6.7390 2.00000 143 -6.1893 2.00000 144 -6.0830 2.00000 145 -5.9847 2.00000 146 -5.8704 2.00000 147 -5.7778 2.00000 148 -5.7665 2.00000 149 -5.6907 2.00000 150 -5.6327 2.00000 151 -5.6149 2.00000 152 -5.5904 2.00000 153 -5.5869 2.00000 154 -5.5370 2.00000 155 -5.5294 2.00000 156 -5.5198 2.00000 157 -5.4652 2.00000 158 -5.4359 2.00000 159 -5.3958 2.00000 160 -5.3570 2.00000 161 -5.3301 2.00000 162 -5.3236 2.00000 163 -5.3011 2.00000 164 -5.2709 2.00000 165 -5.2600 2.00000 166 -5.2468 2.00000 167 -5.2223 2.00000 168 -5.2052 2.00000 169 -5.1862 2.00000 170 -5.1529 2.00000 171 -5.1322 2.00000 172 -5.1053 2.00000 173 -5.0678 2.00000 174 -5.0344 2.00000 175 -5.0180 2.00000 176 -4.9568 2.00000 177 -4.9425 2.00000 178 -4.9318 2.00000 179 -4.8992 2.00000 180 -4.8731 2.00000 181 -4.8690 2.00000 182 -4.8438 2.00000 183 -4.8378 2.00000 184 -4.8223 2.00000 185 -4.7868 2.00000 186 -4.7749 2.00000 187 -4.7590 2.00000 188 -4.7450 2.00000 189 -4.7038 2.00000 190 -4.6758 2.00000 191 -4.6711 2.00000 192 -4.6395 2.00000 193 -4.6078 2.00000 194 -4.5774 2.00000 195 -4.5448 2.00000 196 -4.4921 2.00000 197 -4.4746 2.00000 198 -4.4675 2.00000 199 -4.4338 2.00000 200 -4.4212 2.00000 201 -4.3916 2.00000 202 -4.3750 2.00000 203 -4.3661 2.00000 204 -4.3313 2.00000 205 -4.2935 2.00000 206 -4.2831 2.00000 207 -4.2487 2.00000 208 -4.2304 2.00000 209 -4.2227 2.00000 210 -4.2127 2.00000 211 -4.2067 2.00000 212 -4.1723 2.00000 213 -4.1619 2.00000 214 -4.1569 2.00000 215 -4.1258 2.00000 216 -4.0786 2.00000 217 -4.0491 2.00000 218 -4.0222 2.00000 219 -3.9944 2.00000 220 -3.9820 2.00000 221 -3.9706 2.00000 222 -3.9499 2.00000 223 -3.9237 2.00000 224 -3.9177 2.00000 225 -3.8843 2.00000 226 -3.8759 2.00000 227 -3.8324 2.00000 228 -3.8297 2.00000 229 -3.7959 2.00000 230 -3.7902 2.00000 231 -3.7463 2.00000 232 -3.7332 2.00000 233 -3.7205 2.00000 234 -3.6945 2.00000 235 -3.6818 2.00000 236 -3.6476 2.00000 237 -3.6296 2.00000 238 -3.5905 2.00000 239 -3.5729 2.00000 240 -3.5382 2.00000 241 -3.5254 2.00000 242 -3.5012 2.00000 243 -3.4397 2.00000 244 -3.4063 2.00000 245 -3.4025 2.00000 246 -3.3492 2.00000 247 -3.3368 2.00000 248 -3.3127 2.00000 249 -3.3012 2.00000 250 -3.2651 2.00000 251 -3.2581 2.00000 252 -3.2521 2.00000 253 -3.2213 2.00000 254 -3.2050 2.00000 255 -3.1899 2.00000 256 -3.1661 2.00000 257 -3.1606 2.00000 258 -3.1273 2.00000 259 -3.1248 2.00000 260 -3.0880 2.00000 261 -3.0750 2.00000 262 -3.0498 2.00000 263 -3.0166 2.00000 264 -3.0090 2.00000 265 -2.9967 2.00000 266 -2.9499 2.00000 267 -2.9421 2.00000 268 -2.9143 2.00000 269 -2.8991 2.00000 270 -2.8897 2.00000 271 -2.8742 2.00000 272 -2.7912 2.00000 273 -2.7332 2.00000 274 -2.7185 2.00000 275 -2.5744 2.00000 276 -2.5589 2.00000 277 -2.5398 2.00000 278 -2.5353 2.00000 279 -2.5032 2.00000 280 -1.2102 1.99989 281 3.1932 -0.00000 282 3.5079 -0.00000 283 4.0221 -0.00000 284 4.0562 -0.00000 285 4.0905 -0.00000 286 4.1115 -0.00000 287 4.1474 -0.00000 288 4.1987 -0.00000 289 4.4027 0.00000 290 4.4829 0.00000 291 4.6449 0.00000 292 4.7105 0.00000 293 4.8396 0.00000 294 4.9906 0.00000 295 5.0981 0.00000 296 5.2216 0.00000 297 5.3239 0.00000 298 5.3814 0.00000 299 5.4971 0.00000 300 5.6187 0.00000 301 5.6571 0.00000 302 5.6752 0.00000 303 5.7144 0.00000 304 5.8503 0.00000 305 5.9695 0.00000 306 5.9962 0.00000 307 6.0850 0.00000 308 6.1212 0.00000 309 6.1365 0.00000 310 6.2292 0.00000 311 6.2624 0.00000 312 6.2886 0.00000 313 6.3482 0.00000 314 6.3730 0.00000 315 6.3966 0.00000 316 6.4467 0.00000 317 6.4727 0.00000 318 6.4986 0.00000 319 6.5363 0.00000 320 6.5590 0.00000 321 6.5664 0.00000 322 6.6351 0.00000 323 6.6599 0.00000 324 6.6933 0.00000 325 6.7208 0.00000 326 6.7531 0.00000 327 6.7665 0.00000 328 6.7679 0.00000 329 6.8196 0.00000 330 6.8450 0.00000 331 6.8751 0.00000 332 6.8889 0.00000 333 6.9057 0.00000 334 6.9245 0.00000 335 6.9508 0.00000 336 6.9580 0.00000 337 6.9791 0.00000 338 6.9973 0.00000 339 7.0334 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.214 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003 -0.002 -0.003 4.284 -0.000 0.000 7.990 -0.000 0.000 -0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000 -0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989 -0.004 -0.006 7.990 -0.000 0.000 14.911 -0.001 0.000 -0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001 -0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910 total augmentation occupancy for first ion, spin component: 1 13.355 -7.077 0.198 0.019 0.075 -0.081 -0.009 -0.033 -7.077 3.881 -0.116 -0.014 -0.041 0.046 0.006 0.019 0.198 -0.116 5.978 0.059 -0.120 -1.968 -0.015 0.046 0.019 -0.014 0.059 6.440 0.022 -0.015 -2.147 -0.009 0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964 -0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017 -0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003 -0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57812.86177 57712.00207-69340.56815 -65.42576 440.74317 -193.97018 Hartree 67730.06031 67399.88329-57031.17025 2.11860 470.86794 -127.80879 E(xc) -2611.16068 -2609.80967 -2611.30499 0.65691 -0.11631 -0.47745 Local ************************118466.71759 74.51873 -931.59460 287.75198 n-local -800.11314 -794.42350 -781.77124 -10.60805 -4.71480 0.83170 augment 335.16708 332.13893 329.92513 0.52907 1.73163 2.02285 Kinetic 10528.94452 10480.18349 10445.10046 6.09695 26.29460 28.67949 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4417793 -23.2309219 -39.4742622 7.8864512 3.2116244 -2.9704048 in kB -12.5622956 -16.7318772 -28.4310072 5.6801505 2.3131456 -2.1394092 external PRESSURE = -19.2417267 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.481E+01 0.113E+02 0.737E+02 -.430E+01 -.104E+02 -.737E+02 -.469E+00 -.779E+00 -.165E-01 -.461E-04 -.107E-03 -.253E-03 0.237E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.752E-01 -.262E+00 -.298E+00 0.485E-05 -.336E-04 0.191E-03 0.463E+02 0.562E+02 -.457E+03 -.460E+02 -.574E+02 0.457E+03 -.318E+00 0.122E+01 0.124E+00 0.685E-04 -.237E-03 0.412E-03 0.241E+01 -.908E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.552E-05 -.447E-04 0.175E-03 0.178E+02 -.716E+00 -.765E+02 -.150E+02 0.202E+01 0.771E+02 -.293E+01 -.788E+00 -.124E+01 -.821E-04 -.308E-04 -.422E-03 0.817E+01 0.288E+00 0.375E+03 -.799E+01 -.102E+00 -.376E+03 -.184E+00 -.172E+00 0.300E+00 -.334E-04 -.599E-04 0.446E-03 -.619E+01 0.431E+01 -.215E+03 -.317E+00 -.161E+01 0.216E+03 0.659E+01 -.265E+01 -.843E+00 0.182E-04 -.106E-04 -.123E-03 -.436E+00 0.172E-01 0.746E+02 0.317E+00 -.167E+00 -.744E+02 0.173E-01 -.359E-01 0.213E-01 -.105E-04 0.832E-04 -.202E-03 -.284E+00 0.559E+01 0.228E+03 0.151E+00 -.524E+01 -.228E+03 0.929E-01 -.344E+00 -.258E+00 0.652E-05 0.153E-04 0.226E-03 0.276E+02 -.664E+02 -.457E+03 -.299E+02 0.653E+02 0.455E+03 0.230E+01 0.111E+01 0.168E+01 0.189E-04 0.291E-03 0.708E-03 0.321E+01 -.145E+02 0.509E+03 -.344E+01 0.172E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.251E-04 0.197E-03 0.525E-04 0.910E+01 -.388E+00 -.105E+03 -.865E+01 -.506E+00 0.104E+03 0.296E-01 0.533E+00 0.117E+01 -.891E-04 0.441E-04 -.318E-03 0.664E+01 -.219E+01 0.374E+03 -.658E+01 0.217E+01 -.374E+03 -.722E-01 -.220E-01 0.385E+00 -.441E-04 0.859E-04 0.434E-03 0.568E+01 0.246E+02 -.271E+03 -.496E+01 -.228E+02 0.272E+03 -.670E+00 -.178E+01 -.145E+01 0.392E-04 0.640E-05 -.432E-04 -.400E+01 -.158E+01 0.820E+02 0.406E+01 0.111E+01 -.825E+02 -.415E-01 0.415E+00 0.257E+00 0.546E-04 -.993E-04 -.234E-03 -.656E+01 0.636E+01 0.227E+03 0.654E+01 -.608E+01 -.228E+03 0.834E-01 -.306E+00 0.255E+00 -.308E-05 -.152E-04 0.196E-03 -.483E+02 0.862E+02 -.496E+03 0.452E+02 -.826E+02 0.494E+03 0.317E+01 -.362E+01 0.255E+01 -.196E-04 -.159E-03 0.197E-03 -.595E+01 -.429E+01 0.512E+03 0.555E+01 0.710E+01 -.513E+03 0.437E+00 -.282E+01 0.158E+01 0.811E-05 -.835E-04 0.249E-03 0.135E+01 -.164E+02 -.638E+02 -.207E+01 0.177E+02 0.633E+02 0.450E+00 -.389E+00 0.283E+00 0.886E-04 -.969E-05 -.452E-03 -.128E+01 0.724E+00 0.381E+03 0.132E+01 -.687E+00 -.381E+03 -.190E-01 0.274E-01 -.325E+00 0.384E-04 -.831E-04 0.441E-03 -.123E+02 -.245E+02 -.228E+03 0.150E+02 0.240E+02 0.226E+03 -.265E+01 0.550E+00 0.168E+01 0.252E-04 -.101E-04 -.161E-03 -.260E+01 -.865E+01 0.751E+02 0.242E+01 0.764E+01 -.748E+02 0.123E+00 0.922E+00 -.194E+00 0.330E-04 0.818E-04 -.190E-03 -.457E-01 0.449E+01 0.233E+03 0.428E+00 -.427E+01 -.233E+03 -.314E+00 -.202E+00 0.248E+00 -.124E-04 0.204E-04 0.221E-03 -.392E+02 -.767E+02 -.479E+03 0.350E+02 0.780E+02 0.482E+03 0.431E+01 -.136E+01 -.318E+01 -.670E-04 0.149E-03 0.616E-03 -.669E+01 -.682E+01 0.512E+03 0.616E+01 0.961E+01 -.514E+03 0.571E+00 -.280E+01 0.160E+01 0.934E-06 0.180E-03 0.153E-03 -.394E+01 0.461E+01 -.103E+03 0.280E+01 -.609E+01 0.101E+03 0.155E+01 0.826E+00 0.255E+01 0.722E-04 -.698E-05 -.342E-03 -.267E+01 -.644E+01 0.385E+03 0.245E+01 0.607E+01 -.385E+03 0.211E+00 0.373E+00 -.563E-01 0.347E-04 0.104E-03 0.438E-03 -.224E+02 0.116E+02 -.280E+03 0.202E+02 -.128E+02 0.279E+03 0.224E+01 0.133E+01 0.903E+00 -.350E-04 0.610E-05 -.964E-04 -.273E+02 0.228E+02 -.557E+03 0.309E+02 -.223E+02 0.555E+03 -.358E+01 -.575E+00 0.233E+01 0.364E-04 0.187E-03 0.663E-03 -.191E+01 0.712E+02 -.573E+03 -.217E+00 -.697E+02 0.570E+03 0.208E+01 -.165E+01 0.273E+01 -.831E-04 -.108E-03 0.686E-03 0.214E+02 -.160E+02 -.560E+03 -.183E+02 0.170E+02 0.559E+03 -.316E+01 -.952E+00 0.104E+01 -.104E-03 0.278E-03 0.101E-02 0.767E+02 -.484E+02 0.903E+03 -.965E+02 0.415E+02 -.929E+03 0.198E+02 0.691E+01 0.256E+02 0.523E-04 -.267E-03 -.239E-03 0.510E+02 -.240E+02 -.116E+03 -.614E+02 0.361E+02 0.129E+03 0.104E+02 -.122E+02 -.125E+02 -.240E-03 -.199E-03 -.483E-03 0.108E+03 0.538E+01 0.458E+03 -.132E+03 -.709E+01 -.458E+03 0.240E+02 0.171E+01 -.232E+00 -.811E-05 -.898E-04 0.565E-03 0.899E+02 0.977E+02 -.341E+03 -.991E+02 -.108E+03 0.322E+03 0.915E+01 0.102E+02 0.190E+02 -.712E-04 -.431E-03 0.150E-03 -.378E+02 0.794E+02 0.863E+03 0.312E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.362E-04 -.118E-03 -.401E-03 -.618E+02 -.289E+02 0.706E+02 0.802E+02 0.385E+02 -.796E+02 -.184E+02 -.980E+01 0.895E+01 -.164E-03 -.176E-03 -.577E-03 -.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.250E+01 -.564E-01 0.413E-05 -.118E-03 0.621E-03 0.356E+02 -.267E+02 -.617E+03 -.288E+02 0.136E+02 0.632E+03 -.673E+01 0.130E+02 -.150E+02 0.422E-06 0.290E-03 0.612E-03 0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.439E+01 -.532E-04 -.163E-04 0.609E-03 0.643E+02 -.107E+02 -.911E+02 -.782E+02 0.796E+01 0.757E+02 0.134E+02 0.203E+01 0.166E+02 0.211E-03 -.402E-05 -.806E-03 0.168E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.176E+01 -.212E+02 -.441E+01 -.115E-03 -.128E-03 0.537E-03 0.471E+02 -.931E+02 -.327E+03 -.521E+02 0.111E+03 0.343E+03 0.491E+01 -.177E+02 -.161E+02 -.175E-03 -.543E-04 -.499E-03 -.212E+02 0.979E+02 0.160E+03 0.281E+02 -.120E+03 -.151E+03 -.682E+01 0.217E+02 -.895E+01 0.677E-05 -.791E-04 -.144E-03 0.772E+02 0.875E+02 -.861E+03 -.804E+02 -.710E+02 0.892E+03 0.314E+01 -.165E+02 -.301E+02 0.252E-03 -.435E-03 0.673E-03 -.256E+02 -.453E+02 0.303E+03 0.321E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.633E-04 -.186E-03 0.770E-04 -.564E+02 0.109E+03 -.956E+03 0.594E+02 -.116E+03 0.978E+03 -.307E+01 0.687E+01 -.226E+02 -.735E-05 0.150E-03 0.683E-03 0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.220E-03 -.350E-03 0.815E-04 0.722E+02 -.457E+02 -.691E+02 -.876E+02 0.549E+02 0.784E+02 0.151E+02 -.902E+01 -.977E+01 -.944E-04 0.188E-03 -.549E-03 0.103E+03 -.272E+00 0.456E+03 -.127E+03 -.119E+01 -.455E+03 0.241E+02 0.151E+01 -.430E+00 0.261E-04 0.122E-03 0.613E-03 -.668E+02 -.156E+02 -.449E+03 0.851E+02 0.444E+01 0.438E+03 -.183E+02 0.112E+02 0.113E+02 0.486E-04 0.471E-03 0.279E-03 -.457E+02 0.852E+02 0.860E+03 0.399E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.158E+02 0.115E-03 0.346E-03 -.558E-03 -.518E+02 -.411E+02 0.595E+02 0.663E+02 0.516E+02 -.703E+02 -.146E+02 -.104E+02 0.108E+02 -.145E-03 0.183E-03 -.300E-03 -.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.171E+01 -.174E+00 -.893E-05 0.514E-04 0.653E-03 -.629E+02 0.772E+02 -.699E+03 0.834E+02 -.848E+02 0.716E+03 -.205E+02 0.757E+01 -.169E+02 -.174E-04 -.185E-03 0.509E-03 0.992E+01 0.949E+02 0.694E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.249E+01 -.654E-04 0.278E-03 0.563E-03 0.488E+02 0.306E+02 -.144E+03 -.608E+02 -.340E+02 0.126E+03 0.123E+02 0.338E+01 0.172E+02 0.111E-03 0.611E-04 -.395E-03 0.183E+02 -.985E+02 0.648E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.374E+01 -.153E-03 0.121E-03 0.457E-03 0.572E+02 0.197E+02 -.403E+03 -.690E+02 -.197E+02 0.419E+03 0.117E+02 0.386E-01 -.161E+02 -.965E-04 0.822E-04 -.291E-03 -.355E+02 0.764E+02 0.131E+03 0.449E+02 -.955E+02 -.118E+03 -.934E+01 0.191E+02 -.132E+02 0.288E-04 0.112E-03 -.157E-03 -.413E+02 -.395E+02 0.346E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.306E-04 0.452E-04 0.234E-03 -.104E+03 -.612E+02 -.954E+03 0.115E+03 0.687E+02 0.979E+03 -.103E+02 -.755E+01 -.246E+02 0.915E-04 0.275E-03 0.141E-02 0.683E+02 -.481E+02 0.909E+03 -.897E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.769E-04 -.240E-03 -.136E-03 0.531E+02 -.166E+02 -.116E+03 -.662E+02 0.303E+02 0.130E+03 0.132E+02 -.138E+02 -.144E+02 0.239E-03 -.234E-03 -.609E-03 0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.122E+02 0.885E-04 -.824E-04 0.686E-03 -.223E+02 0.110E+03 -.351E+03 0.123E+02 -.124E+03 0.332E+03 0.100E+02 0.144E+02 0.187E+02 0.229E-03 -.347E-03 -.149E-03 -.579E+02 0.822E+02 0.857E+03 0.545E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.267E-03 -.168E-03 -.248E-03 -.788E+02 -.455E+02 0.118E+03 0.968E+02 0.570E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.565E-04 -.150E-03 -.546E-03 -.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.156E+02 0.195E-05 -.124E-03 0.437E-03 -.839E+02 -.104E+03 -.495E+03 0.941E+02 0.128E+03 0.489E+03 -.102E+02 -.235E+02 0.609E+01 -.136E-03 -.106E-04 0.378E-03 0.825E-01 0.701E+02 0.697E+03 0.344E+00 -.869E+02 -.700E+03 -.380E+00 0.168E+02 0.369E+01 0.722E-04 -.113E-03 0.550E-03 0.694E+01 0.631E+02 -.127E+03 -.113E+02 -.795E+02 0.113E+03 0.547E+01 0.160E+02 0.124E+02 -.232E-03 -.203E-03 -.336E-03 0.542E+01 -.823E+02 0.643E+03 -.824E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.487E+01 0.483E-04 -.187E-03 0.656E-03 -.905E+01 -.144E+03 -.316E+03 0.154E+01 0.165E+03 0.330E+03 0.753E+01 -.211E+02 -.137E+02 0.241E-03 0.487E-04 -.470E-03 -.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.136E+03 -.526E+01 0.152E+02 -.118E+02 -.183E-04 -.464E-04 -.152E-04 0.135E+02 0.212E+03 -.909E+03 -.195E+02 -.237E+03 0.924E+03 0.595E+01 0.245E+02 -.154E+02 -.159E-03 -.407E-03 0.786E-03 -.145E+02 -.615E+02 0.291E+03 0.179E+02 0.778E+02 -.300E+03 -.332E+01 -.163E+02 0.908E+01 0.710E-04 -.136E-03 0.898E-04 0.757E+02 0.114E+03 -.100E+04 -.887E+02 -.116E+03 0.103E+04 0.131E+02 0.194E+01 -.299E+02 0.107E-03 -.465E-03 0.133E-02 0.703E+02 -.467E+02 0.905E+03 -.925E+02 0.408E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.340E-04 -.357E-03 0.130E-03 0.470E+02 -.595E+02 -.110E+03 -.582E+02 0.717E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.223E-03 0.219E-03 -.661E-03 0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.661E-04 0.850E-04 0.768E-03 -.352E+02 0.222E+01 -.495E+03 0.397E+02 -.173E+02 0.484E+03 -.439E+01 0.150E+02 0.106E+02 -.148E-03 0.334E-03 0.484E-03 -.555E+02 0.822E+02 0.857E+03 0.511E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.155E-03 0.359E-03 -.328E-03 -.601E+02 -.362E+02 0.812E+02 0.751E+02 0.482E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 0.408E-05 0.147E-03 -.231E-03 -.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.307E-04 0.122E-03 0.492E-03 -.107E+03 0.590E+02 -.651E+03 0.125E+03 -.670E+02 0.658E+03 -.180E+02 0.795E+01 -.761E+01 -.918E-04 -.257E-03 0.112E-03 0.459E+01 0.491E+02 0.702E+03 -.464E+01 -.641E+02 -.706E+03 0.118E+00 0.150E+02 0.390E+01 0.824E-04 0.329E-03 0.443E-03 0.431E+02 0.621E+02 -.177E+03 -.567E+02 -.767E+02 0.162E+03 0.130E+02 0.151E+02 0.173E+02 -.369E-04 0.229E-03 -.492E-03 0.110E+01 -.922E+02 0.655E+03 -.327E+01 0.113E+03 -.652E+03 0.213E+01 -.205E+02 -.387E+01 0.758E-04 0.147E-03 0.526E-03 0.257E+02 0.180E+02 -.389E+03 -.362E+02 -.116E+02 0.401E+03 0.104E+02 -.638E+01 -.123E+02 0.119E-03 -.330E-04 -.265E-03 -.362E+02 0.226E+02 0.128E+03 0.459E+02 -.300E+02 -.114E+03 -.977E+01 0.743E+01 -.144E+02 -.692E-04 0.109E-03 -.296E-04 0.360E+02 -.852E+02 -.613E+03 -.449E+02 0.823E+02 0.588E+03 0.900E+01 0.296E+01 0.245E+02 0.812E-04 0.585E-03 0.121E-02 -.230E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.520E-04 0.921E-04 0.245E-03 0.943E+02 -.141E+03 -.856E+03 -.106E+03 0.154E+03 0.872E+03 0.112E+02 -.131E+02 -.166E+02 -.177E-03 0.590E-03 0.160E-02 0.193E+01 0.100E+03 -.962E+03 0.187E+01 -.106E+03 0.982E+03 -.371E+01 0.574E+01 -.205E+02 -.130E-03 0.532E-04 0.151E-02 0.665E+01 0.117E+02 -.479E+03 -.290E+02 0.936E+01 0.472E+03 0.222E+02 -.211E+02 0.780E+01 0.164E-03 -.281E-03 0.406E-03 -.755E+02 -.163E+03 -.949E+03 0.101E+03 0.155E+03 0.977E+03 -.253E+02 0.804E+01 -.278E+02 -.350E-03 -.287E-03 0.783E-03 -.927E+02 0.874E+01 -.925E+03 0.115E+03 0.222E+02 0.935E+03 -.222E+02 -.309E+02 -.966E+01 -.763E-04 0.223E-03 0.170E-02 0.953E+02 -.159E+03 -.734E+03 -.106E+03 0.186E+03 0.711E+03 0.107E+02 -.276E+02 0.223E+02 0.117E-03 0.342E-03 0.136E-02 -.462E+02 -.124E+02 -.930E+03 0.207E+02 0.154E+02 0.957E+03 0.254E+02 -.285E+01 -.265E+02 -.191E-03 0.258E-03 0.142E-02 0.131E+03 -.105E+03 -.733E+03 -.163E+03 0.118E+03 0.765E+03 0.325E+02 -.129E+02 -.312E+02 -.606E-03 0.271E-03 0.104E-02 -.121E+02 -.496E+02 0.134E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.125E-04 -.583E-04 -.461E-04 -.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.400E-05 -.222E-04 -.137E-03 -.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.945E-05 -.200E-04 -.256E-04 -.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.234E-04 0.606E-04 -.216E-03 -.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.103E-04 -.327E-04 -.278E-04 -.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.168E-04 -.455E-04 -.717E-04 -.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.156E-04 -.118E-04 -.473E-05 -.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.171E-04 0.685E-04 -.144E-03 -.340E+02 0.373E+02 -.267E+02 0.398E+02 -.401E+02 0.223E+02 -.582E+01 0.281E+01 0.438E+01 0.242E-04 -.528E-04 -.106E-04 0.445E+02 0.550E+02 -.976E+02 -.503E+02 -.597E+02 0.944E+02 0.581E+01 0.468E+01 0.321E+01 -.178E-04 -.994E-04 0.444E-04 0.453E+02 -.775E+02 -.147E+03 -.501E+02 0.842E+02 0.146E+03 0.480E+01 -.678E+01 0.388E+00 -.104E-03 -.268E-04 0.140E-03 -.240E+02 0.751E+02 -.164E+03 0.264E+02 -.829E+02 0.164E+03 -.234E+01 0.778E+01 -.543E+00 0.423E-04 0.992E-06 0.264E-03 0.344E+02 0.245E+01 -.198E+03 -.388E+02 -.552E+01 0.204E+03 0.447E+01 0.310E+01 -.619E+01 0.126E-04 0.403E-04 0.312E-03 -.916E+02 -.221E+01 -.159E+03 0.998E+02 0.257E+01 0.160E+03 -.820E+01 -.276E+00 -.105E+01 -.488E-04 0.517E-04 0.177E-03 -.564E+02 0.110E+02 -.140E+03 0.635E+02 -.137E+02 0.141E+03 -.737E+01 0.283E+01 -.159E+01 -.146E-03 0.529E-04 0.135E-03 0.275E+02 -.279E+02 -.657E+02 -.284E+02 0.282E+02 0.568E+02 0.682E+00 -.117E+00 0.845E+01 -.808E-04 0.656E-04 0.302E-03 ----------------------------------------------------------------------------------------------- -.136E+03 -.332E+02 0.983E+02 0.647E-12 0.178E-12 0.995E-13 0.136E+03 0.332E+02 -.983E+02 -.471E-03 0.959E-03 0.239E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.036643 0.102811 0.017639 3.63426 1.19171 7.19257 -0.077566 -0.055143 -0.096016 2.92722 0.84808 14.24483 -0.009834 0.021998 -0.013585 0.97123 3.85722 3.50329 -0.011066 -0.027213 -0.039864 0.90298 3.70573 10.83359 -0.110205 0.519896 -0.638491 3.41744 3.59745 5.35298 -0.004343 0.012566 -0.095373 3.35333 3.36227 12.56039 0.075671 0.041220 0.000102 1.24822 6.13428 8.94548 -0.102128 -0.185931 0.223620 3.69168 6.06675 7.18110 -0.040461 0.005134 0.026421 3.27581 5.74619 14.50205 0.053867 0.034333 0.115419 1.09875 8.71490 3.43082 -0.001767 -0.012600 -0.054645 0.85291 8.51974 10.85694 0.479657 -0.361959 -0.018339 3.49687 8.47842 5.34982 -0.014491 -0.036896 -0.099648 3.37727 8.15402 12.63770 0.047335 -0.059205 -0.024227 6.08082 1.67149 9.05690 0.022050 -0.046788 -0.236280 8.46497 0.94761 7.21716 0.065845 -0.031866 -0.133154 7.93042 1.19761 14.45537 0.045967 -0.045486 -0.052622 5.80672 3.57953 3.47663 0.043141 -0.014963 -0.027686 5.83939 4.12208 10.79654 -0.270685 0.866165 -0.205514 8.24510 3.37049 5.37307 0.017705 0.063596 -0.098826 8.16842 3.44983 12.55641 0.029338 0.031715 0.005108 6.15272 6.59847 9.01979 -0.059687 -0.090735 0.096888 8.52731 5.87548 7.14392 0.068454 0.016507 0.009566 8.00382 6.38583 15.21739 0.075101 0.006609 -0.049425 5.87792 8.45681 3.45466 0.041529 -0.007234 -0.017482 5.74215 8.99612 10.84903 0.405419 -0.659368 0.618955 8.34349 8.26946 5.30158 -0.000398 0.009132 -0.122190 8.20355 8.35067 12.75787 -0.005631 0.095130 -0.043381 9.41769 3.77301 15.24990 0.041596 -0.011235 -0.045271 5.28114 2.07418 15.17929 -0.048735 -0.104863 -0.062040 5.60312 4.95089 16.24685 -0.047171 0.020468 -0.130201 0.68906 0.15158 2.41805 -0.010667 -0.018398 0.025732 0.78567 0.28331 10.26951 -0.081280 -0.050923 0.060401 2.92915 2.34931 6.28508 0.005623 0.002370 0.043994 2.91525 1.80813 12.91819 -0.048725 0.018419 -0.023426 1.49618 2.62137 2.51760 0.004450 0.039907 0.016418 1.51343 2.69829 9.71899 -0.027727 -0.175089 -0.069204 4.06631 4.77389 6.27283 0.022442 -0.068677 -0.003014 3.49414 4.24868 13.93069 0.031997 -0.084269 0.001287 4.52441 3.01355 4.30959 0.029439 -0.022480 0.019856 4.36128 3.65678 11.25752 -0.494881 -0.677174 1.188742 2.16173 4.24702 4.55125 -0.036330 0.019996 0.026896 1.92863 3.96671 12.02637 -0.001063 0.017340 0.007583 2.59657 0.68791 8.34404 0.014188 -0.005157 -0.000357 1.44969 0.69083 14.90977 -0.008457 -0.009959 0.013408 0.12807 1.41329 7.87155 -0.025477 0.022552 -0.003851 8.72301 2.26170 15.43597 -0.013223 -0.005696 0.024730 0.48642 5.07362 2.56712 -0.004648 -0.018434 0.030064 0.68239 5.13945 10.10047 -0.281779 0.155487 -0.460850 2.99592 7.23511 6.28094 -0.013177 0.046854 -0.001317 3.77729 6.71192 13.27191 -0.067772 0.024538 -0.001683 1.60715 7.43449 2.49554 0.003333 0.004552 0.027604 1.39514 7.58721 9.65202 -0.062069 0.126247 -0.042854 4.10124 9.67208 6.28252 0.020576 -0.020707 0.033218 3.65451 9.20299 13.84464 -0.009826 -0.023496 0.002171 4.63566 7.89038 4.34491 0.010880 0.003717 0.039084 4.27747 8.48321 11.32740 0.200244 -0.048052 -0.052281 2.26703 9.11407 4.49902 -0.013201 0.025263 0.040770 1.82616 8.35219 12.16371 -0.037345 0.034211 0.011403 2.69151 5.62938 8.39388 0.065520 0.017388 -0.064899 0.27148 6.26216 7.65740 -0.015758 0.058351 -0.078024 9.01787 5.24235 15.92032 0.005463 -0.062779 0.044750 5.42859 9.62889 2.44543 0.011801 -0.013723 0.018445 5.59987 0.78541 10.34024 0.072724 -0.058383 0.256302 7.95691 1.90265 6.00586 -0.025624 0.019152 0.050110 7.65261 1.96794 13.03321 0.000180 0.020569 0.016487 6.33020 2.31104 2.53359 -0.014437 0.025967 0.013714 6.41125 3.16724 9.60722 0.086322 -0.051055 0.208529 8.55761 4.33848 6.64003 -0.013283 -0.087181 -0.026372 9.00550 4.18028 13.72304 0.021431 -0.008534 -0.006198 9.49345 3.21236 4.35201 0.046550 -0.033188 0.010128 9.21417 3.18482 11.40914 1.084961 -0.316261 -1.732947 6.97112 3.95283 4.55476 -0.039047 0.012754 0.022004 6.87415 4.25100 12.05082 0.021604 -0.018422 0.002036 7.38561 0.95345 8.42688 -0.093304 0.026898 0.091074 6.50391 0.94408 15.23502 0.007445 -0.038552 0.003941 4.94423 1.81539 7.91366 0.081483 0.016630 0.098325 3.81995 1.44577 15.49146 0.017154 0.069031 0.004610 5.39188 4.76836 2.47371 -0.006466 -0.005441 -0.002577 5.71996 5.64559 10.25988 -0.200359 0.062078 -0.336481 8.04192 6.78240 5.88734 -0.033839 0.038426 0.010728 8.22965 7.01310 13.70574 0.032116 -0.041752 -0.044248 6.37031 7.17392 2.51569 0.011946 0.020840 0.019463 6.31022 8.09821 9.62411 -0.005594 0.134614 -0.031131 8.65981 9.20799 6.59356 0.012455 -0.017480 0.031622 8.64228 9.54759 13.90877 0.037355 -0.000796 -0.011346 9.59077 8.13619 4.28109 0.058570 -0.027469 0.027331 9.11864 8.07752 11.38299 -0.637436 0.516964 1.570516 7.07350 8.86620 4.48648 -0.048584 0.039416 0.007554 6.75265 8.83489 12.16541 -0.007648 -0.021294 -0.030654 7.55532 6.06459 8.42570 -0.026577 -0.005872 0.005352 6.59663 5.57317 15.11534 0.031913 -0.019604 -0.218281 5.06044 6.64361 7.82687 0.014834 0.023874 -0.036405 4.17986 5.70525 15.90433 0.034144 -0.036911 -0.020331 5.53278 3.32174 16.16637 0.090294 0.026407 -0.056881 5.25813 2.55521 13.60048 -0.066149 -0.037995 -0.076481 8.06755 7.55938 16.35606 -0.073941 -0.053644 0.005953 1.19887 3.55884 15.75655 0.007412 -0.018000 0.000141 1.79110 6.32647 14.85355 0.105095 -0.100688 0.032766 6.19485 5.22368 17.75491 -0.107351 0.194740 -0.002947 3.90845 6.41749 18.57859 0.040886 0.103445 0.901255 0.99677 1.09538 2.51430 0.003740 -0.015435 -0.014582 1.93781 2.90544 1.70088 0.007945 -0.015380 -0.007125 0.92650 5.96792 2.56807 0.010637 0.010932 -0.012817 2.03831 7.68318 1.66149 0.000898 -0.016659 0.001407 5.76374 0.82128 2.53251 0.003595 -0.014789 -0.029052 6.70644 2.57656 1.67841 0.000247 -0.011774 0.000799 5.76637 5.69054 2.53888 0.013770 0.017871 -0.012717 6.75992 7.42664 1.66255 0.004081 -0.020025 0.002360 6.00250 2.19050 13.07133 -0.002502 -0.015521 -0.040758 0.76321 0.12788 14.50027 -0.007795 -0.007665 -0.004361 7.49704 8.34210 16.27943 -0.003038 -0.043792 -0.033934 1.45957 2.61595 15.80778 0.016694 0.010042 0.003359 1.28186 5.94040 15.59012 0.114722 0.035043 0.071350 7.16350 5.25036 17.84545 -0.050318 0.078502 0.007151 4.81085 6.07013 18.74715 -0.316942 0.152314 0.009417 3.86097 6.41975 17.61398 -0.230673 0.095080 -0.381413 ----------------------------------------------------------------------------------- total drift: 0.022202 0.070171 -0.014251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9124474495 eV energy without entropy= -846.9240433193 energy(sigma->0) = -846.91631274 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.962 0.487 2.070 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.947 0.471 2.038 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.945 29 0.624 0.959 0.476 2.059 30 0.629 0.983 0.499 2.111 31 0.624 0.970 0.491 2.085 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.985 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.239 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.956 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 0.005 4.212 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.977 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.240 2.988 0.007 4.235 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 4.236 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.242 2.961 0.010 4.214 100 1.240 2.967 0.010 4.217 101 1.248 2.945 0.015 4.208 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.151 0.006 0.000 0.157 116 0.153 0.006 0.000 0.159 117 0.159 0.006 0.000 0.165 -------------------------------------------------- tot 108.13 239.36 16.13 363.63 total amount of memory used by VASP MPI-rank0 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1075.047 User time (sec): 886.492 System time (sec): 188.554 Elapsed time (sec): 1075.511 Maximum memory used (kb): 945152. Average memory used (kb): N/A Minor page faults: 309180 Major page faults: 0 Voluntary context switches: 22455