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 22:38:23 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- 39 1.64 43 1.64 35 1.66 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 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.64 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.354 0.536- 72 1.58 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 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.69 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 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.71 29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.542 0.213 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.575 0.509 0.693- 92 1.63 95 1.63 94 1.63 100 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.298 0.185 0.551- 3 1.64 7 1.66 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.358 0.436 0.595- 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 0.148 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 0.387 0.689 0.566- 14 1.62 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.62 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.857 0.519- 14 1.64 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.926 0.537 0.680- 29 1.66 24 1.69 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- 17 1.64 21 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.925 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 1.58 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.706 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.650- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.149 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 0.846 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 1.71 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.67 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 0.678 0.571 0.644- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.586 0.679- 31 1.63 10 1.66 95 0.569 0.341 0.690- 30 1.62 31 1.63 96 0.539 0.261 0.580- 110 0.98 30 1.65 97 0.827 0.775 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.672- 113 0.98 29 1.62 99 0.185 0.649 0.635- 114 0.97 10 1.63 100 0.634 0.540 0.757- 115 0.97 31 1.65 101 0.400 0.656 0.795- 116 0.98 117 0.99 102 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 0.224 0.558- 96 0.98 111 0.078 0.013 0.619- 45 0.98 112 0.770 0.856 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.134 0.610 0.666- 99 0.97 115 0.734 0.541 0.761- 100 0.97 116 0.495 0.625 0.801- 101 0.98 117 0.396 0.658 0.753- 101 0.99 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 0.299975460 0.087117140 0.607870130 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344125330 0.344941000 0.536098020 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336794750 0.589885860 0.619110730 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346657040 0.836569210 0.539370860 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814189710 0.122981030 0.617029700 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838545250 0.354471900 0.536036820 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.822009120 0.654937790 0.649290280 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842092500 0.857675110 0.544476770 0.966858610 0.387034830 0.650875280 0.541850000 0.212515810 0.647647480 0.574823990 0.508589160 0.692627590 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.298306970 0.185437590 0.551174490 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358356070 0.435984570 0.594531140 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197954980 0.407190980 0.513287040 0.266469850 0.070596270 0.356161400 0.148394720 0.070695530 0.636292820 0.013143400 0.145037230 0.335993460 0.894939440 0.232328090 0.658970360 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387477120 0.688731970 0.566422980 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374643500 0.944413290 0.590888280 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187203650 0.856523860 0.519224850 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925814650 0.537395520 0.679707700 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785340850 0.202367970 0.556443230 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.924751730 0.429115100 0.585763740 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705576890 0.436290330 0.514402550 0.757940430 0.097847130 0.359697430 0.667594440 0.096427500 0.650247930 0.507396410 0.186302410 0.337791170 0.391563780 0.148963130 0.661158570 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.845650350 0.719785280 0.584779270 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887008930 0.980004150 0.593675510 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692920000 0.906516610 0.519227170 0.775356140 0.622372230 0.359647080 0.677856750 0.570786820 0.644092660 0.519321740 0.681792840 0.334086530 0.429669500 0.585568490 0.678661730 0.569101350 0.341142240 0.689635430 0.538629380 0.261206360 0.580011920 0.827288250 0.774902080 0.698133240 0.123358370 0.365154010 0.672425030 0.185009790 0.649168630 0.634502740 0.634220000 0.540323070 0.757058060 0.400027600 0.655683970 0.794787230 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 0.615925640 0.224368820 0.557669320 0.077778170 0.012965980 0.618892110 0.769534280 0.855734000 0.694776110 0.149970840 0.268462320 0.674683050 0.134226730 0.609535130 0.666308260 0.733789670 0.540998450 0.761094360 0.494774950 0.625270000 0.800910540 0.395687150 0.658000370 0.752717150 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 0.29997546 0.08711714 0.60787013 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34412533 0.34494100 0.53609802 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33679475 0.58988586 0.61911073 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34665704 0.83656921 0.53937086 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81418971 0.12298103 0.61702970 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83854525 0.35447190 0.53603682 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82200912 0.65493779 0.64929028 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84209250 0.85767511 0.54447677 0.96685861 0.38703483 0.65087528 0.54185000 0.21251581 0.64764748 0.57482399 0.50858916 0.69262759 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29830697 0.18543759 0.55117449 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35835607 0.43598457 0.59453114 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19795498 0.40719098 0.51328704 0.26646985 0.07059627 0.35616140 0.14839472 0.07069553 0.63629282 0.01314340 0.14503723 0.33599346 0.89493944 0.23232809 0.65897036 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38747712 0.68873197 0.56642298 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37464350 0.94441329 0.59088828 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18720365 0.85652386 0.51922485 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92581465 0.53739552 0.67970770 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78534085 0.20236797 0.55644323 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92475173 0.42911510 0.58576374 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70557689 0.43629033 0.51440255 0.75794043 0.09784713 0.35969743 0.66759444 0.09642750 0.65024793 0.50739641 0.18630241 0.33779117 0.39156378 0.14896313 0.66115857 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84565035 0.71978528 0.58477927 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88700893 0.98000415 0.59367551 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69292000 0.90651661 0.51922717 0.77535614 0.62237223 0.35964708 0.67785675 0.57078682 0.64409266 0.51932174 0.68179284 0.33408653 0.42966950 0.58556849 0.67866173 0.56910135 0.34114224 0.68963543 0.53862938 0.26120636 0.58001192 0.82728825 0.77490208 0.69813324 0.12335837 0.36515401 0.67242503 0.18500979 0.64916863 0.63450274 0.63422000 0.54032307 0.75705806 0.40002760 0.65568397 0.79478723 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 0.61592564 0.22436882 0.55766932 0.07777817 0.01296598 0.61889211 0.76953428 0.85573400 0.69477611 0.14997084 0.26846232 0.67468305 0.13422673 0.60953513 0.66630826 0.73378967 0.54099845 0.76109436 0.49477495 0.62527000 0.80091054 0.39568715 0.65800037 0.75271715 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.92305687 0.84889729 14.24098689 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35326734 3.36121549 12.55953286 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28183582 5.74803658 14.50432807 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37793713 8.15179808 12.63620791 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93372507 1.19836651 14.45557436 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17105325 3.45408762 12.55809909 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00991991 6.38192341 15.21136491 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20561879 8.35746073 12.75582753 9.42137969 3.77139123 15.24849778 5.27995979 2.07082206 15.17287791 5.60126890 4.95585552 16.22665754 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.90679857 1.80696322 12.91273958 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49193622 4.24837317 13.92848530 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92893667 3.96779921 12.02512452 2.59656749 0.68791265 8.34403531 1.44600564 0.68887987 14.90686457 0.12807350 1.41328918 7.87154726 8.72057628 2.26387925 15.43814672 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77570105 6.71122471 13.26997632 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65064615 9.20266531 13.84314154 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82417227 8.34624258 12.16423363 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.02143421 5.23655391 15.92397449 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65261255 1.97193826 13.03617393 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.01107678 4.18143485 13.72308546 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87536700 4.25135259 12.05125833 7.38561409 0.95345375 8.42687629 6.50525385 0.93962042 15.23380042 4.94423299 1.81539030 7.91366344 3.81552277 1.45154441 15.48941141 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.24028762 7.01381810 13.70002161 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64329886 9.54947404 13.90843987 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75203421 8.83338793 12.16428799 7.55531834 6.06459417 8.42569670 6.60525309 5.56192943 15.08959673 5.06043722 6.64360761 7.82687232 4.18683710 5.70596675 15.89946984 5.54550567 3.32419915 16.15655817 5.24857704 2.54527836 13.58833366 8.06136144 7.55089384 16.35564214 1.20204343 3.55817752 15.75335843 1.80279460 6.32570686 14.86492715 6.18004263 5.26508090 17.73611397 3.89799694 6.38919442 18.62002089 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 6.00177653 2.18632158 13.06489837 0.75789538 0.12634466 14.49920631 7.49858828 8.33854593 16.27699238 1.46136386 2.61598275 15.80625860 1.30794821 5.93950536 15.61005670 7.15028136 5.27166202 17.83067512 4.82124544 6.09283097 18.76347584 3.85570221 6.41176617 17.63441652 -------------------------------------------------------------------------------------------------------- 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 426150. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12084. 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 1350 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) : 0.4236439E+04 (-0.2386747E+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 = 46228.88679698 -Hartree energ DENC = -76332.29847166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16076198 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01660460 eigenvalues EBANDS = -1933.38707928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.43852903 eV energy without entropy = 4236.42192443 energy(sigma->0) = 4236.43299416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4667763E+04 (-0.4568116E+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 = 46228.88679698 -Hartree energ DENC = -76332.29847166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16076198 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02256669 eigenvalues EBANDS = -6601.15614844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.32457804 eV energy without entropy = -431.34714473 energy(sigma->0) = -431.33210027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118806E+03 (-0.5096899E+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 = 46228.88679698 -Hartree energ DENC = -76332.29847166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16076198 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01180018 eigenvalues EBANDS = -7113.02597407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.20517019 eV energy without entropy = -943.21697037 energy(sigma->0) = -943.20910358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215765E+02 (-0.1211241E+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 = 46228.88679698 -Hartree energ DENC = -76332.29847166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16076198 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01176371 eigenvalues EBANDS = -7125.18358353 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.36281611 eV energy without entropy = -955.37457982 energy(sigma->0) = -955.36673735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3993035E+00 (-0.3987809E+00) number of electron 559.9999822 magnetization augmentation part 51.8833798 magnetization Broyden mixing: rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01 rms(prec ) = 0.84374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -76332.29847166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16076198 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01175665 eigenvalues EBANDS = -7125.58288001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.76211965 eV energy without entropy = -955.77387630 energy(sigma->0) = -955.76603853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079911E+03 (-0.4702314E+02) number of electron 559.9999859 magnetization augmentation part 42.2481135 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 1.1354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -77634.29006623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.06879505 PAW double counting = 45928.07458113 -45531.43967740 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5775.80024198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.77104565 eV energy without entropy = -847.78264147 energy(sigma->0) = -847.77491092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4610688E+00 (-0.1447013E+01) number of electron 559.9999861 magnetization augmentation part 41.5654644 magnetization Broyden mixing: rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01 rms(prec ) = 0.14892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.2790 1.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -77841.23823968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.24332759 PAW double counting = 65627.97907161 -65231.02486368 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.88483652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.30997686 eV energy without entropy = -847.32157271 energy(sigma->0) = -847.31384214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3351626E+00 (-0.9666454E-01) number of electron 559.9999860 magnetization augmentation part 41.7808838 magnetization Broyden mixing: rms(total) = 0.59317E+00 rms(broyden)= 0.59315E+00 rms(prec ) = 0.61041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 1.0860 1.0860 2.4975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -77936.33217814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.19139871 PAW double counting = 75669.71791057 -75272.81872786 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.34878140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97481429 eV energy without entropy = -846.98641015 energy(sigma->0) = -846.97867958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4654436E-01 (-0.4082153E-01) number of electron 559.9999860 magnetization augmentation part 41.7054887 magnetization Broyden mixing: rms(total) = 0.85458E-01 rms(broyden)= 0.85411E-01 rms(prec ) = 0.96011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 2.5218 1.0370 1.0370 1.3991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78058.60494808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09123176 PAW double counting = 83513.32363199 -83117.00404256 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.34970688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.92826993 eV energy without entropy = -846.93986579 energy(sigma->0) = -846.93213522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.7097776E-02 (-0.7435665E-02) number of electron 559.9999860 magnetization augmentation part 41.6619015 magnetization Broyden mixing: rms(total) = 0.60017E-01 rms(broyden)= 0.59987E-01 rms(prec ) = 0.68098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.5545 1.6442 1.0246 1.0246 0.6499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78081.30484953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65281203 PAW double counting = 83098.22710150 -82701.87202006 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.25397548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93536770 eV energy without entropy = -846.94696357 energy(sigma->0) = -846.93923299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1379204E-03 (-0.6812012E-03) number of electron 559.9999860 magnetization augmentation part 41.6756322 magnetization Broyden mixing: rms(total) = 0.34355E-01 rms(broyden)= 0.34352E-01 rms(prec ) = 0.43033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.5056 2.2305 1.0359 1.0359 1.0071 1.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78091.37503786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75086649 PAW double counting = 82890.06045319 -82493.62521586 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.36213542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93550562 eV energy without entropy = -846.94710149 energy(sigma->0) = -846.93937091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1667053E-02 (-0.6941846E-03) number of electron 559.9999860 magnetization augmentation part 41.6756847 magnetization Broyden mixing: rms(total) = 0.11894E-01 rms(broyden)= 0.11882E-01 rms(prec ) = 0.20929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 2.9440 2.5227 1.1442 1.1442 0.9046 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78107.77459523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89311182 PAW double counting = 82563.81280049 -82167.31203742 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5323.17201618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93717268 eV energy without entropy = -846.94876854 energy(sigma->0) = -846.94103797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.3813126E-02 (-0.4551552E-03) number of electron 559.9999860 magnetization augmentation part 41.6809561 magnetization Broyden mixing: rms(total) = 0.13530E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.17596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 3.1220 2.5427 1.1276 1.1276 1.1471 1.1471 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78120.07848750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96148119 PAW double counting = 82458.64565032 -82062.09436023 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5310.99083343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94098580 eV energy without entropy = -846.95258167 energy(sigma->0) = -846.94485109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4441779E-02 (-0.2987810E-03) number of electron 559.9999860 magnetization augmentation part 41.6808996 magnetization Broyden mixing: rms(total) = 0.94500E-02 rms(broyden)= 0.94417E-02 rms(prec ) = 0.12241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 3.4333 2.4816 2.0339 1.1339 1.1339 0.9069 1.0442 1.0135 1.0135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78127.16462907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98493687 PAW double counting = 82507.68574576 -82111.13278635 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5303.93425864 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94542758 eV energy without entropy = -846.95702345 energy(sigma->0) = -846.94929287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4663856E-02 (-0.1114642E-03) number of electron 559.9999860 magnetization augmentation part 41.6782852 magnetization Broyden mixing: rms(total) = 0.33902E-02 rms(broyden)= 0.33840E-02 rms(prec ) = 0.54180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7027 4.7714 2.7468 2.4983 1.0924 1.0924 1.0680 1.0680 0.9111 0.9111 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78134.83045638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02023735 PAW double counting = 82597.34009093 -82200.79588079 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5296.29964638 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95009144 eV energy without entropy = -846.96168730 energy(sigma->0) = -846.95395673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2510363E-02 (-0.4386811E-04) number of electron 559.9999860 magnetization augmentation part 41.6772722 magnetization Broyden mixing: rms(total) = 0.37364E-02 rms(broyden)= 0.37350E-02 rms(prec ) = 0.44187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7181 5.3196 2.8330 2.4709 1.0510 1.0510 1.2417 1.0099 1.0099 1.1127 0.8639 0.9353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78139.29442442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02494118 PAW double counting = 82623.64713224 -82227.10681619 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5291.83899845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95260180 eV energy without entropy = -846.96419767 energy(sigma->0) = -846.95646709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1079731E-02 (-0.2274299E-04) number of electron 559.9999860 magnetization augmentation part 41.6773068 magnetization Broyden mixing: rms(total) = 0.26024E-02 rms(broyden)= 0.26005E-02 rms(prec ) = 0.30748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6997 5.5906 2.8220 2.4573 1.4251 1.0184 1.0184 1.1476 1.1476 1.0458 1.0458 0.8387 0.8387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78140.42681365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01926239 PAW double counting = 82607.31068544 -82210.77127979 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.70109976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95368153 eV energy without entropy = -846.96527740 energy(sigma->0) = -846.95754682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.6847638E-03 (-0.3238928E-05) number of electron 559.9999860 magnetization augmentation part 41.6776288 magnetization Broyden mixing: rms(total) = 0.14061E-02 rms(broyden)= 0.14058E-02 rms(prec ) = 0.17928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8439 6.7070 3.1476 2.4887 2.4887 0.9698 0.9698 1.1687 1.1687 0.8717 1.0139 1.0139 0.9810 0.9810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78141.09461274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01613282 PAW double counting = 82596.30757214 -82199.76841285 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.03060950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95436630 eV energy without entropy = -846.96596216 energy(sigma->0) = -846.95823158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5769758E-03 (-0.4154569E-05) number of electron 559.9999860 magnetization augmentation part 41.6779420 magnetization Broyden mixing: rms(total) = 0.68928E-03 rms(broyden)= 0.68845E-03 rms(prec ) = 0.85866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8508 7.0514 3.4332 2.6101 2.4884 0.9871 0.9871 1.1879 1.1879 1.0212 1.0212 1.1003 1.1003 0.8676 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78141.84577981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01368353 PAW double counting = 82589.91919103 -82193.38082430 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.27677756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95494327 eV energy without entropy = -846.96653914 energy(sigma->0) = -846.95880856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1160339E-03 (-0.3139418E-05) number of electron 559.9999860 magnetization augmentation part 41.6776929 magnetization Broyden mixing: rms(total) = 0.67330E-03 rms(broyden)= 0.67221E-03 rms(prec ) = 0.75322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8162 7.3236 3.6018 2.8103 2.4827 1.2135 1.2135 0.9795 0.9795 1.2182 0.9176 0.9176 1.0544 0.9720 0.8248 0.7348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78142.03872665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01619793 PAW double counting = 82591.21176173 -82194.67339134 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.08646482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95505930 eV energy without entropy = -846.96665517 energy(sigma->0) = -846.95892459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3903983E-04 (-0.3532334E-06) number of electron 559.9999860 magnetization augmentation part 41.6778350 magnetization Broyden mixing: rms(total) = 0.59030E-03 rms(broyden)= 0.59026E-03 rms(prec ) = 0.63832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8176 7.3505 3.7672 2.8175 2.4509 1.7426 0.9678 0.9678 1.1800 1.1800 1.0484 1.0484 0.8613 0.8772 0.8772 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78142.10067563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01608534 PAW double counting = 82590.37789822 -82193.83842134 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.02554877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95509834 eV energy without entropy = -846.96669421 energy(sigma->0) = -846.95896363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2012523E-04 (-0.2063092E-06) number of electron 559.9999860 magnetization augmentation part 41.6778705 magnetization Broyden mixing: rms(total) = 0.27510E-03 rms(broyden)= 0.27499E-03 rms(prec ) = 0.31112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8939 7.7290 4.6402 2.9461 2.4951 2.2676 0.9862 0.9862 1.1570 1.1570 0.9919 0.9919 1.0965 1.0236 1.0236 0.9991 0.8524 0.8524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78142.14713311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01666204 PAW double counting = 82592.85296667 -82196.31293106 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.98024684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95511847 eV energy without entropy = -846.96671434 energy(sigma->0) = -846.95898376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.9478856E-05 (-0.1620827E-06) number of electron 559.9999860 magnetization augmentation part 41.6778705 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46228.88679698 -Hartree energ DENC = -78142.21766016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01756482 PAW double counting = 82593.53473402 -82196.99443386 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.91089660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95512795 eV energy without entropy = -846.96672382 energy(sigma->0) = -846.95899324 -------------------------------------------------------------------------------------------------------- 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 -90.3474 2 -90.3184 3 -90.2792 4 -89.9516 5 -90.0912 6 -90.2277 7 -90.4551 8 -90.1937 9 -90.2549 10 -90.2961 11 -89.9241 12 -90.4825 13 -90.2149 14 -90.3936 15 -90.4833 16 -90.3007 17 -91.2440 18 -89.9658 19 -90.4310 20 -90.1994 21 -90.5178 22 -90.2655 23 -90.1851 24 -90.7231 25 -89.9451 26 -90.6249 27 -90.1932 28 -91.2347 29 -90.8272 30 -90.6962 31 -90.5659 32 -75.4357 33 -76.3867 34 -76.1641 35 -76.0564 36 -76.4480 37 -76.1530 38 -76.1536 39 -75.9772 40 -76.0631 41 -76.2700 42 -76.0720 43 -75.7595 44 -76.2219 45 -76.3705 46 -76.2250 47 -76.8237 48 -75.4632 49 -75.9991 50 -76.1125 51 -76.2343 52 -76.4154 53 -76.2034 54 -76.1718 55 -76.2496 56 -76.0509 57 -76.3785 58 -76.0521 59 -76.3866 60 -76.1350 61 -76.0843 62 -76.5599 63 -75.4653 64 -76.5451 65 -76.1462 66 -76.9849 67 -76.5012 68 -76.4593 69 -76.1282 70 -76.6635 71 -76.0742 72 -76.4031 73 -76.0589 74 -76.5825 75 -76.2975 76 -76.8301 77 -76.3120 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.039215 0.109869 0.013739 3.63426 1.19171 7.19257 -0.078631 -0.054986 -0.099667 2.92306 0.84890 14.24099 0.002146 0.020428 0.004525 0.97123 3.85722 3.50329 -0.010999 -0.026947 -0.042786 0.90298 3.70573 10.83359 -0.106086 0.524016 -0.649695 3.41744 3.59745 5.35298 -0.004603 0.013115 -0.098166 3.35327 3.36122 12.55953 0.056105 0.016473 -0.020909 1.24822 6.13428 8.94548 -0.103900 -0.187530 0.225824 3.69168 6.06675 7.18110 -0.042471 0.004274 0.024514 3.28184 5.74804 14.50433 0.029101 -0.070262 -0.090184 1.09875 8.71490 3.43082 -0.001668 -0.012942 -0.057389 0.85291 8.51974 10.85694 0.481155 -0.380702 -0.029602 3.49687 8.47842 5.34982 -0.014967 -0.037361 -0.102472 3.37794 8.15180 12.63621 -0.035833 0.005648 -0.022099 6.08082 1.67149 9.05690 0.022874 -0.042873 -0.242327 8.46497 0.94761 7.21716 0.066352 -0.032136 -0.137340 7.93373 1.19837 14.45557 -0.050369 0.011004 -0.014659 5.80672 3.57953 3.47663 0.042906 -0.014488 -0.030589 5.83939 4.12208 10.79654 -0.252426 0.866370 -0.184560 8.24510 3.37049 5.37307 0.017797 0.064564 -0.101543 8.17105 3.45409 12.55810 -0.001561 -0.021279 -0.028747 6.15272 6.59847 9.01979 -0.057995 -0.093341 0.092512 8.52731 5.87548 7.14392 0.070006 0.016298 0.007579 8.00992 6.38192 15.21136 0.050929 -0.045840 -0.079625 5.87792 8.45681 3.45466 0.041401 -0.007494 -0.020065 5.74215 8.99612 10.84903 0.397207 -0.656444 0.585479 8.34349 8.26946 5.30158 -0.000397 0.008782 -0.125018 8.20562 8.35746 12.75583 -0.012261 -0.082117 -0.001911 9.42138 3.77139 15.24850 0.014662 0.012990 0.007551 5.27996 2.07082 15.17288 0.027371 -0.007454 -0.028737 5.60127 4.95586 16.22666 0.351570 -0.083323 0.034990 0.68906 0.15158 2.41805 -0.010832 -0.018619 0.026324 0.78567 0.28331 10.26951 -0.078318 -0.054982 0.069545 2.92915 2.34931 6.28508 0.005773 0.001351 0.045307 2.90680 1.80696 12.91274 -0.041246 0.022407 0.005549 1.49618 2.62137 2.51760 0.004166 0.040099 0.017206 1.51343 2.69829 9.71899 -0.029537 -0.180381 -0.073024 4.06631 4.77389 6.27283 0.022675 -0.068134 -0.002168 3.49194 4.24837 13.92849 0.065168 -0.012136 0.079131 4.52441 3.01355 4.30959 0.028779 -0.022630 0.020966 4.36128 3.65678 11.25752 -0.482982 -0.668601 1.165792 2.16173 4.24702 4.55125 -0.035732 0.019843 0.028026 1.92894 3.96780 12.02512 0.012907 0.020594 0.015790 2.59657 0.68791 8.34404 0.013646 -0.006005 0.001073 1.44601 0.68888 14.90686 -0.003091 -0.002066 0.021783 0.12807 1.41329 7.87155 -0.025436 0.021533 -0.002341 8.72058 2.26388 15.43815 0.017168 -0.023984 0.016191 0.48642 5.07362 2.56712 -0.004816 -0.018743 0.030975 0.68239 5.13945 10.10047 -0.285969 0.159062 -0.467497 2.99592 7.23511 6.28094 -0.012938 0.046692 -0.000599 3.77570 6.71122 13.26998 -0.024191 -0.012536 0.022110 1.60715 7.43449 2.49554 0.003013 0.005143 0.028449 1.39514 7.58721 9.65202 -0.063168 0.128382 -0.049238 4.10124 9.67208 6.28252 0.020693 -0.019778 0.034591 3.65065 9.20267 13.84314 0.001926 -0.007269 0.013035 4.63566 7.89038 4.34491 0.010293 0.003827 0.040091 4.27747 8.48321 11.32740 0.207042 -0.045355 -0.069790 2.26703 9.11407 4.49902 -0.012602 0.025356 0.041919 1.82417 8.34624 12.16423 0.009134 0.046729 0.015882 2.69151 5.62938 8.39388 0.066577 0.017753 -0.065334 0.27148 6.26216 7.65740 -0.016543 0.058633 -0.078883 9.02143 5.23655 15.92397 -0.068283 0.036760 0.008743 5.42859 9.62889 2.44543 0.011780 -0.013915 0.018990 5.59987 0.78541 10.34024 0.071870 -0.062702 0.261597 7.95691 1.90265 6.00586 -0.025715 0.018141 0.051674 7.65261 1.97194 13.03617 0.009889 0.034044 0.012410 6.33020 2.31104 2.53359 -0.014555 0.026056 0.014334 6.41125 3.16724 9.60722 0.086288 -0.051062 0.210355 8.55761 4.33848 6.64003 -0.013604 -0.086975 -0.025678 9.01108 4.18143 13.72309 0.029504 0.003947 -0.029378 9.49345 3.21236 4.35201 0.045673 -0.033490 0.011270 9.21417 3.18482 11.40914 1.078029 -0.317302 -1.724583 6.97112 3.95283 4.55476 -0.038489 0.012562 0.023103 6.87537 4.25135 12.05126 -0.006986 -0.007248 -0.018106 7.38561 0.95345 8.42688 -0.094874 0.026693 0.093595 6.50525 0.93962 15.23380 -0.039342 0.024888 -0.034533 4.94423 1.81539 7.91366 0.082751 0.016210 0.100472 3.81552 1.45154 15.48941 0.006500 0.038081 -0.044536 5.39188 4.76836 2.47371 -0.006393 -0.005778 -0.001569 5.71996 5.64559 10.25988 -0.200609 0.061417 -0.333995 8.04192 6.78240 5.88734 -0.034100 0.038219 0.011436 8.24029 7.01382 13.70002 0.022891 0.008856 0.001354 6.37031 7.17392 2.51569 0.011843 0.021354 0.020149 6.31022 8.09821 9.62411 -0.008661 0.137421 -0.029472 8.65981 9.20799 6.59356 0.012248 -0.016457 0.033078 8.64330 9.54947 13.90844 0.062627 -0.001612 -0.017704 9.59077 8.13619 4.28109 0.057737 -0.027454 0.028426 9.11864 8.07752 11.38299 -0.621521 0.556058 1.523517 7.07350 8.86620 4.48648 -0.048079 0.039511 0.008592 6.75203 8.83339 12.16429 0.012286 0.004189 0.000866 7.55532 6.06459 8.42570 -0.028413 -0.005123 0.006830 6.60525 5.56193 15.08960 -0.023039 -0.005226 -0.117212 5.06044 6.64361 7.82687 0.016038 0.024588 -0.034599 4.18684 5.70597 15.89947 -0.156752 0.103790 -0.023378 5.54551 3.32420 16.15656 0.042137 -0.034781 -0.114094 5.24858 2.54528 13.58833 0.002700 -0.100570 0.000191 8.06136 7.55089 16.35564 -0.053134 -0.068822 -0.006553 1.20204 3.55818 15.75336 0.032893 -0.014102 0.003931 1.80279 6.32571 14.86493 0.008417 -0.053195 0.046937 6.18004 5.26508 17.73611 0.011894 0.122318 -0.099775 3.89800 6.38919 18.62002 -0.049571 0.144457 -0.180806 0.99677 1.09538 2.51430 0.003710 -0.015163 -0.015017 1.93781 2.90544 1.70088 0.007907 -0.015224 -0.007875 0.92650 5.96792 2.56807 0.010624 0.010964 -0.013379 2.03831 7.68318 1.66149 0.000872 -0.016896 0.000674 5.76374 0.82128 2.53251 0.003499 -0.014581 -0.029455 6.70644 2.57656 1.67841 0.000055 -0.011634 0.000262 5.76637 5.69054 2.53888 0.013571 0.017789 -0.013259 6.75992 7.42664 1.66255 0.003884 -0.020157 0.001875 6.00178 2.18632 13.06490 -0.037911 0.013379 -0.027849 0.75790 0.12634 14.49921 0.010345 -0.007048 -0.007927 7.49859 8.33855 16.27699 -0.015427 -0.038520 -0.043672 1.46136 2.61598 15.80626 0.040240 -0.026288 0.010616 1.30795 5.93951 15.61006 0.066733 0.025322 0.090276 7.15028 5.27166 17.83068 -0.112555 0.063626 0.012302 4.82125 6.09283 18.76348 -0.241744 0.078872 0.079946 3.85570 6.41177 17.63442 -0.235869 0.089317 0.587115 ----------------------------------------------------------------------------------- total drift: 0.033450 0.067387 0.010036 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9551279487 eV energy without entropy= -846.9667238157 energy(sigma->0) = -846.95899324 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.987 0.503 2.122 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.966 0.490 2.077 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.478 2.052 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 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 0.944 0.468 2.030 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.442 1.946 29 0.625 0.961 0.478 2.063 30 0.628 0.977 0.494 2.100 31 0.625 0.973 0.493 2.091 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 2.978 0.006 4.220 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 4.243 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 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.971 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.987 0.006 4.227 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 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 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 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 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 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.220 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 2.976 0.005 4.210 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 2.952 0.005 4.190 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.985 0.007 4.232 93 1.231 3.007 0.005 4.242 94 1.237 2.976 0.006 4.218 95 1.234 2.993 0.005 4.232 96 1.244 2.984 0.010 4.238 97 1.243 2.957 0.011 4.210 98 1.245 2.960 0.011 4.216 99 1.242 2.963 0.010 4.216 100 1.240 2.964 0.010 4.215 101 1.250 2.931 0.015 4.196 102 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 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.154 0.006 0.000 0.160 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.13 239.34 16.13 363.60 total amount of memory used by VASP MPI-rank0 426150. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12084. 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): 1049.339 User time (sec): 866.868 System time (sec): 182.471 Elapsed time (sec): 1050.646 Maximum memory used (kb): 942904. Average memory used (kb): N/A Minor page faults: 304832 Major page faults: 0 Voluntary context switches: 22790