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 2025.07.02 02:53:09 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 0.299 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 1.60 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 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 0.338 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 0.346 0.836 0.539- 51 1.62 57 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 0.355 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 0.823 0.654 0.649- 92 1.64 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 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.576 0.509 0.692- 92 1.63 95 1.64 100 1.64 94 1.64 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 0.297 0.186 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 0.359 0.436 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.070 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 1.68 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.387 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 0.374 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 0.856 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 1.68 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 0.203 0.557- 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 0.926 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 0.706 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.096 0.650- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.391 0.150 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 0.847 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 0.906 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.679 0.570 0.643- 31 1.63 24 1.64 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.586 0.678- 31 1.64 10 1.66 95 0.571 0.341 0.689- 30 1.62 31 1.64 96 0.538 0.259 0.580- 110 0.98 30 1.65 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.124 0.365 0.672- 113 0.98 29 1.62 99 0.186 0.649 0.635- 114 0.97 10 1.63 100 0.633 0.546 0.756- 115 0.97 31 1.64 101 0.399 0.652 0.797- 116 0.97 117 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 0.557- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.770 0.855 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.138 0.610 0.668- 99 0.97 115 0.732 0.544 0.760- 100 0.97 116 0.495 0.628 0.802- 101 0.97 117 0.393 0.658 0.755- 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 0.299484140 0.087256040 0.607699620 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344431960 0.344959910 0.536065700 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.337559440 0.589638770 0.618989370 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346497110 0.836352240 0.539299600 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.814144860 0.123163360 0.617023460 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838737470 0.354807050 0.536032320 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.822890920 0.654245810 0.648819270 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.842186220 0.857789580 0.544401480 0.967347890 0.387013800 0.650857660 0.541763080 0.212214480 0.647301630 0.576496330 0.508889940 0.691836370 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.297148040 0.185530600 0.550952850 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358680690 0.435508290 0.594615430 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.198087530 0.407469580 0.513289620 0.266469850 0.070596270 0.356161400 0.147963960 0.070497150 0.636230410 0.013143400 0.145037230 0.335993460 0.894837070 0.232419600 0.659117230 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387285150 0.688705240 0.566338030 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374239590 0.944325950 0.590864170 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.186995340 0.856287850 0.519269780 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925704630 0.537072920 0.679893920 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785359550 0.203055960 0.556611740 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.925524250 0.429291790 0.585674370 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705615240 0.436293640 0.514361490 0.757940430 0.097847130 0.359697430 0.667386370 0.096270510 0.650102180 0.507396410 0.186302410 0.337791170 0.391127730 0.149823330 0.660911200 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.846956230 0.719929980 0.584575500 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.887442620 0.980250180 0.593621270 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692934180 0.906428420 0.519195710 0.775356140 0.622372230 0.359647080 0.678706940 0.569635330 0.642633200 0.519321740 0.681792840 0.334086530 0.430072000 0.586190840 0.678386800 0.570601440 0.341317320 0.688917050 0.537591070 0.259476460 0.579518530 0.826314130 0.773529190 0.698078850 0.123919020 0.364985220 0.672292170 0.186334870 0.648839650 0.635171360 0.632988980 0.545704090 0.755929710 0.398639980 0.652211280 0.796767390 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 0.615587000 0.224025220 0.557285770 0.077286370 0.012772740 0.618814780 0.769670970 0.855081760 0.694526030 0.150488950 0.268270210 0.674640710 0.137505340 0.609580110 0.667511650 0.732037620 0.543781150 0.760269870 0.494548140 0.628483350 0.801760090 0.393424760 0.657643840 0.754709090 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 0.29948414 0.08725604 0.60769962 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34443196 0.34495991 0.53606570 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33755944 0.58963877 0.61898937 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34649711 0.83635224 0.53929960 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81414486 0.12316336 0.61702346 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83873747 0.35480705 0.53603232 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82289092 0.65424581 0.64881927 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84218622 0.85778958 0.54440148 0.96734789 0.38701380 0.65085766 0.54176308 0.21221448 0.64730163 0.57649633 0.50888994 0.69183637 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29714804 0.18553060 0.55095285 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35868069 0.43550829 0.59461543 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19808753 0.40746958 0.51328962 0.26646985 0.07059627 0.35616140 0.14796396 0.07049715 0.63623041 0.01314340 0.14503723 0.33599346 0.89483707 0.23241960 0.65911723 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38728515 0.68870524 0.56633803 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37423959 0.94432595 0.59086417 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18699534 0.85628785 0.51926978 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92570463 0.53707292 0.67989392 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78535955 0.20305596 0.55661174 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92552425 0.42929179 0.58567437 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70561524 0.43629364 0.51436149 0.75794043 0.09784713 0.35969743 0.66738637 0.09627051 0.65010218 0.50739641 0.18630241 0.33779117 0.39112773 0.14982333 0.66091120 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84695623 0.71992998 0.58457550 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88744262 0.98025018 0.59362127 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69293418 0.90642842 0.51919571 0.77535614 0.62237223 0.35964708 0.67870694 0.56963533 0.64263320 0.51932174 0.68179284 0.33408653 0.43007200 0.58619084 0.67838680 0.57060144 0.34131732 0.68891705 0.53759107 0.25947646 0.57951853 0.82631413 0.77352919 0.69807885 0.12391902 0.36498522 0.67229217 0.18633487 0.64883965 0.63517136 0.63298898 0.54570409 0.75592971 0.39863998 0.65221128 0.79676739 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 0.61558700 0.22402522 0.55728577 0.07728637 0.01277274 0.61881478 0.76967097 0.85508176 0.69452603 0.15048895 0.26827021 0.67464071 0.13750534 0.60958011 0.66751165 0.73203762 0.54378115 0.76026987 0.49454814 0.62848335 0.80176009 0.39342476 0.65764384 0.75470909 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.91826930 0.85025078 14.23699223 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35625524 3.36139975 12.55877568 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.28928720 5.74562886 14.50148488 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37637872 8.14968386 12.63453845 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93328804 1.20014319 14.45542817 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.17292630 3.45735343 12.55799366 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.01851245 6.37518053 15.20033024 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20653203 8.35857616 12.75406366 9.42614739 3.77118631 15.24808498 5.27911282 2.06788580 15.16477545 5.61756472 4.95878642 16.20812109 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.89550559 1.80786954 12.90754706 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49509942 4.24373214 13.93046002 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.93022828 3.97051398 12.02518496 2.59656749 0.68791265 8.34403531 1.44180817 0.68694679 14.90540245 0.12807350 1.41328918 7.87154726 8.71957876 2.26477096 15.44158755 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77383043 6.71096424 13.26798614 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.64671032 9.20181424 13.84257670 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82214243 8.34394282 12.16528624 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.02036214 5.23341040 15.92833719 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65279477 1.97864225 13.04012173 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.01860446 4.18315658 13.72099172 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87574070 4.25138484 12.05029639 7.38561409 0.95345375 8.42687629 6.50322635 0.93809066 15.23038584 4.94423299 1.81539030 7.91366344 3.81127376 1.45992647 15.48361610 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.25301253 7.01522810 13.69524775 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64752487 9.55187143 13.90716915 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75217239 8.83252858 12.16355095 7.55531834 6.06459417 8.42569670 6.61353761 5.55070894 15.05540497 5.06043722 6.64360761 7.82687232 4.19075919 5.71203113 15.89302887 5.56012302 3.32590519 16.13972819 5.23845942 2.52842166 13.57677467 8.05186930 7.53751596 16.35436791 1.20750658 3.55653278 15.75024583 1.81570660 6.32250118 14.88059137 6.16804718 5.31751528 17.70967935 3.88447553 6.35535542 18.66641145 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 5.99847672 2.18297343 13.05591269 0.75310312 0.12446167 14.49739465 7.49992023 8.33219030 16.27113358 1.46641249 2.61411077 15.80526667 1.33989603 5.93994366 15.63824933 7.13320882 5.29877754 17.81135923 4.81903533 6.12414288 18.78337883 3.83365676 6.40829202 17.68108305 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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 1348 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) : 0.4236735E+04 (-0.2386778E+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 = 46291.79518544 -Hartree energ DENC = -76394.70236842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17752330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01759818 eigenvalues EBANDS = -1933.61242134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.73543356 eV energy without entropy = 4236.71783538 energy(sigma->0) = 4236.72956750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668107E+04 (-0.4567893E+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 = 46291.79518544 -Hartree energ DENC = -76394.70236842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17752330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02427643 eigenvalues EBANDS = -6601.72573488 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.37120173 eV energy without entropy = -431.39547816 energy(sigma->0) = -431.37929387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5118730E+03 (-0.5096785E+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 = 46291.79518544 -Hartree energ DENC = -76394.70236842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17752330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01208870 eigenvalues EBANDS = -7113.58650629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.24416087 eV energy without entropy = -943.25624956 energy(sigma->0) = -943.24819043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215286E+02 (-0.1210774E+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 = 46291.79518544 -Hartree energ DENC = -76394.70236842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17752330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01201714 eigenvalues EBANDS = -7125.73929746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.39702359 eV energy without entropy = -955.40904073 energy(sigma->0) = -955.40102931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3989641E+00 (-0.3984409E+00) number of electron 559.9999707 magnetization augmentation part 51.8822788 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01 rms(prec ) = 0.84369E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -76394.70236842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17752330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01200088 eigenvalues EBANDS = -7126.13824530 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.79598770 eV energy without entropy = -955.80798858 energy(sigma->0) = -955.79998799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079746E+03 (-0.4701729E+02) number of electron 559.9999756 magnetization augmentation part 42.2469044 magnetization Broyden mixing: rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01 rms(prec ) = 0.37974E+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 = 46291.79518544 -Hartree energ DENC = -77696.73895222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.08511594 PAW double counting = 45926.17461389 -45529.53646979 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5776.32961594 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.82135588 eV energy without entropy = -847.83295170 energy(sigma->0) = -847.82522116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4650654E+00 (-0.1444020E+01) number of electron 559.9999759 magnetization augmentation part 41.5661826 magnetization Broyden mixing: rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01 rms(prec ) = 0.14894E+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 = 46291.79518544 -Hartree energ DENC = -77903.87787368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26323925 PAW double counting = 65624.91963740 -65227.95996819 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5580.22527756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.35629050 eV energy without entropy = -847.36788635 energy(sigma->0) = -847.36015579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3358029E+00 (-0.9638561E-01) number of electron 559.9999758 magnetization augmentation part 41.7795137 magnetization Broyden mixing: rms(total) = 0.59291E+00 rms(broyden)= 0.59290E+00 rms(prec ) = 0.61017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 1.0864 1.0864 2.4986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -77999.28407602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.22273073 PAW double counting = 75673.86559105 -75276.96572352 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.38296210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02048757 eV energy without entropy = -847.03208342 energy(sigma->0) = -847.02435285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4749379E-01 (-0.4064884E-01) number of electron 559.9999758 magnetization augmentation part 41.7047410 magnetization Broyden mixing: rms(total) = 0.85411E-01 rms(broyden)= 0.85365E-01 rms(prec ) = 0.96007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.5212 1.0374 1.0374 1.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78121.75964880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12426978 PAW double counting = 83513.22003635 -83116.89430037 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5371.18730303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97299377 eV energy without entropy = -846.98458963 energy(sigma->0) = -846.97685906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6863296E-02 (-0.7442897E-02) number of electron 559.9999758 magnetization augmentation part 41.6610985 magnetization Broyden mixing: rms(total) = 0.59914E-01 rms(broyden)= 0.59884E-01 rms(prec ) = 0.68033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 2.5537 1.6573 1.0269 1.0269 0.6428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78144.46897644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68193830 PAW double counting = 83089.59154603 -82693.22969663 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5349.07862061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97985707 eV energy without entropy = -846.99145293 energy(sigma->0) = -846.98372236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.7173936E-04 (-0.6794010E-03) number of electron 559.9999758 magnetization augmentation part 41.6747554 magnetization Broyden mixing: rms(total) = 0.34189E-01 rms(broyden)= 0.34186E-01 rms(prec ) = 0.42908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.5060 2.2324 1.0348 1.0348 1.0054 1.0054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78154.67528253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78238109 PAW double counting = 82879.00396686 -82482.56154630 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.05340021 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97992881 eV energy without entropy = -846.99152467 energy(sigma->0) = -846.98379409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1527785E-02 (-0.6926299E-03) number of electron 559.9999758 magnetization augmentation part 41.6749516 magnetization Broyden mixing: rms(total) = 0.11903E-01 rms(broyden)= 0.11891E-01 rms(prec ) = 0.20944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 2.9460 2.5233 1.1451 1.1451 0.8989 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78171.06885768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92352962 PAW double counting = 82558.40757477 -82161.89998457 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5322.86767103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98145659 eV energy without entropy = -846.99305246 energy(sigma->0) = -846.98532188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3818356E-02 (-0.4547163E-03) number of electron 559.9999758 magnetization augmentation part 41.6801831 magnetization Broyden mixing: rms(total) = 0.13514E-01 rms(broyden)= 0.13508E-01 rms(prec ) = 0.17583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 3.1245 2.5427 1.1353 1.1353 1.1467 1.1467 0.8953 0.8953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78183.43333668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99219728 PAW double counting = 82453.96687780 -82057.40898508 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5310.62598056 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98527495 eV energy without entropy = -846.99687081 energy(sigma->0) = -846.98914024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4472311E-02 (-0.3027065E-03) number of electron 559.9999758 magnetization augmentation part 41.6801152 magnetization Broyden mixing: rms(total) = 0.93884E-02 rms(broyden)= 0.93800E-02 rms(prec ) = 0.12179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5798 3.4512 2.4816 2.0483 1.1338 1.1338 0.8987 1.0414 1.0149 1.0149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78190.57653558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01579898 PAW double counting = 82504.38943057 -82107.82991491 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5303.51247861 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98974726 eV energy without entropy = -847.00134312 energy(sigma->0) = -846.99361255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4623290E-02 (-0.1097503E-03) number of electron 559.9999758 magnetization augmentation part 41.6776051 magnetization Broyden mixing: rms(total) = 0.33624E-02 rms(broyden)= 0.33562E-02 rms(prec ) = 0.53851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7041 4.7807 2.7536 2.4954 1.0898 1.0898 1.0717 1.0717 0.9062 0.9062 0.8760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78198.25887873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05066904 PAW double counting = 82593.37256049 -82196.82157427 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5295.86109937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99437055 eV energy without entropy = -847.00596641 energy(sigma->0) = -846.99823584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2488737E-02 (-0.4359012E-04) number of electron 559.9999758 magnetization augmentation part 41.6764981 magnetization Broyden mixing: rms(total) = 0.36858E-02 rms(broyden)= 0.36845E-02 rms(prec ) = 0.43750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7182 5.3229 2.8295 2.4714 1.0475 1.0475 1.2507 1.0132 1.0132 1.1003 0.8643 0.9394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78202.68096334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05532848 PAW double counting = 82619.39216416 -82222.84524849 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5291.44209239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99685929 eV energy without entropy = -847.00845515 energy(sigma->0) = -847.00072457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1100652E-02 (-0.2160936E-04) number of electron 559.9999758 magnetization augmentation part 41.6765946 magnetization Broyden mixing: rms(total) = 0.25479E-02 rms(broyden)= 0.25461E-02 rms(prec ) = 0.30250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 5.5969 2.8218 2.4544 1.4303 1.0127 1.0127 1.1721 1.1721 1.0487 1.0487 0.8432 0.8432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78203.82612628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04964397 PAW double counting = 82602.85034437 -82206.30404162 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.29173266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99795994 eV energy without entropy = -847.00955580 energy(sigma->0) = -847.00182523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7008067E-03 (-0.3130415E-05) number of electron 559.9999758 magnetization augmentation part 41.6768805 magnetization Broyden mixing: rms(total) = 0.13922E-02 rms(broyden)= 0.13919E-02 rms(prec ) = 0.17754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8479 6.7209 3.1605 2.4936 2.4936 0.9712 0.9712 1.1757 1.1757 0.8728 1.0176 1.0176 0.9762 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78204.50660988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04655602 PAW double counting = 82591.90283263 -82195.35680113 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5289.60859068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99866074 eV energy without entropy = -847.01025661 energy(sigma->0) = -847.00252603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5666000E-03 (-0.4078035E-05) number of electron 559.9999758 magnetization augmentation part 41.6772016 magnetization Broyden mixing: rms(total) = 0.69129E-03 rms(broyden)= 0.69049E-03 rms(prec ) = 0.85860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8538 7.0443 3.4478 2.6146 2.4912 0.9898 0.9898 1.1998 1.1998 1.0215 1.0215 1.0987 1.0987 0.8678 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78205.25150870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04425509 PAW double counting = 82585.96294585 -82189.41761053 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.86126135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99922734 eV energy without entropy = -847.01082321 energy(sigma->0) = -847.00309263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.1154905E-03 (-0.3072223E-05) number of electron 559.9999758 magnetization augmentation part 41.6769202 magnetization Broyden mixing: rms(total) = 0.65941E-03 rms(broyden)= 0.65834E-03 rms(prec ) = 0.73804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 7.3280 3.6157 2.8227 2.4822 1.2256 1.2256 0.9815 0.9815 1.2371 0.9129 0.9129 1.0238 1.0107 0.7890 0.7890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78205.44420868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04692092 PAW double counting = 82587.18196403 -82190.63669016 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.67128124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99934283 eV energy without entropy = -847.01093870 energy(sigma->0) = -847.00320812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3840244E-04 (-0.3694070E-06) number of electron 559.9999758 magnetization augmentation part 41.6770736 magnetization Broyden mixing: rms(total) = 0.58909E-03 rms(broyden)= 0.58905E-03 rms(prec ) = 0.63598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8253 7.3688 3.7981 2.8254 2.4521 1.7741 0.9720 0.9720 1.1872 1.1872 1.0502 1.0502 0.8584 0.8797 0.8797 0.9745 0.9745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78205.50790009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04675946 PAW double counting = 82586.44680329 -82189.90038758 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.60860861 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99938124 eV energy without entropy = -847.01097710 energy(sigma->0) = -847.00324653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1902949E-04 (-0.1981866E-06) number of electron 559.9999758 magnetization augmentation part 41.6771156 magnetization Broyden mixing: rms(total) = 0.28489E-03 rms(broyden)= 0.28480E-03 rms(prec ) = 0.31945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9014 7.7573 4.6798 2.9526 2.4966 2.2736 0.9924 0.9924 1.1738 1.1738 0.9957 0.9957 1.0259 1.0259 1.0812 0.9986 0.8541 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78205.55423772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04729893 PAW double counting = 82588.90177451 -82192.35484818 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.56334009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99940027 eV energy without entropy = -847.01099613 energy(sigma->0) = -847.00326556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8589996E-05 (-0.1697441E-06) number of electron 559.9999758 magnetization augmentation part 41.6771156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46291.79518544 -Hartree energ DENC = -78205.62278943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04818101 PAW double counting = 82589.53395858 -82192.98680833 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5288.49590297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99940886 eV energy without entropy = -847.01100472 energy(sigma->0) = -847.00327415 -------------------------------------------------------------------------------------------------------- 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 -90.3464 2 -90.3188 3 -90.2745 4 -89.9510 5 -90.0858 6 -90.2275 7 -90.4456 8 -90.1918 9 -90.2548 10 -90.2408 11 -89.9237 12 -90.4806 13 -90.2149 14 -90.3888 15 -90.4861 16 -90.3012 17 -91.2497 18 -89.9655 19 -90.4364 20 -90.1994 21 -90.5221 22 -90.2673 23 -90.1851 24 -90.7273 25 -89.9450 26 -90.6304 27 -90.1932 28 -91.2352 29 -90.8266 30 -90.7070 31 -90.5445 32 -75.4353 33 -76.3861 34 -76.1642 35 -76.0279 36 -76.4473 37 -76.1501 38 -76.1537 39 -75.9755 40 -76.0629 41 -76.2796 42 -76.0717 43 -75.7302 44 -76.2217 45 -76.3512 46 -76.2249 47 -76.8112 48 -75.4624 49 -75.9941 50 -76.1125 51 -76.2375 52 -76.4147 53 -76.2021 54 -76.1720 55 -76.2320 56 -76.0508 57 -76.3807 58 -76.0519 59 -76.3860 60 -76.1342 61 -76.0834 62 -76.5588 63 -75.4653 64 -76.5502 65 -76.1464 66 -76.9958 67 -76.5010 68 -76.4624 69 -76.1282 70 -76.6644 71 -76.0739 72 -76.4056 73 -76.0587 74 -76.5912 75 -76.2991 76 -76.8401 77 -76.3135 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.040688 0.112562 0.016820 3.63426 1.19171 7.19257 -0.080677 -0.055502 -0.100250 2.91827 0.85025 14.23699 -0.005115 0.001089 -0.014625 0.97123 3.85722 3.50329 -0.010845 -0.026820 -0.043508 0.90298 3.70573 10.83359 -0.049811 0.537935 -0.603568 3.41744 3.59745 5.35298 -0.004913 0.013295 -0.098649 3.35626 3.36140 12.55878 -0.056615 -0.048554 -0.003184 1.24822 6.13428 8.94548 -0.105743 -0.190864 0.230240 3.69168 6.06675 7.18110 -0.044274 0.003798 0.024700 3.28929 5.74563 14.50148 -0.001170 -0.056306 -0.010146 1.09875 8.71490 3.43082 -0.001491 -0.013282 -0.057843 0.85291 8.51974 10.85694 0.469622 -0.385702 -0.034161 3.49687 8.47842 5.34982 -0.015321 -0.037597 -0.102818 3.37638 8.14968 12.63454 -0.036946 0.078106 0.011736 6.08082 1.67149 9.05690 0.023768 -0.042099 -0.247762 8.46497 0.94761 7.21716 0.068154 -0.032137 -0.138589 7.93329 1.20014 14.45543 0.003766 0.002989 0.024847 5.80672 3.57953 3.47663 0.042678 -0.014145 -0.031056 5.83939 4.12208 10.79654 -0.251384 0.870555 -0.205913 8.24510 3.37049 5.37307 0.018075 0.064902 -0.102019 8.17293 3.45735 12.55799 0.003462 0.002869 0.008674 6.15272 6.59847 9.01979 -0.057749 -0.093501 0.089320 8.52731 5.87548 7.14392 0.072039 0.016322 0.007239 8.01851 6.37518 15.20033 -0.056271 -0.022143 -0.011978 5.87792 8.45681 3.45466 0.041287 -0.007705 -0.020100 5.74215 8.99612 10.84903 0.380133 -0.660144 0.571013 8.34349 8.26946 5.30158 -0.000169 0.008549 -0.125373 8.20653 8.35858 12.75406 0.025911 -0.034619 0.005820 9.42615 3.77119 15.24808 -0.011035 -0.013005 0.013122 5.27911 2.06789 15.16478 0.018126 0.040889 -0.014676 5.61756 4.95879 16.20812 -0.122062 0.062937 -0.181361 0.68906 0.15158 2.41805 -0.010951 -0.018687 0.026446 0.78567 0.28331 10.26951 -0.076743 -0.057908 0.071309 2.92915 2.34931 6.28508 0.006120 0.001121 0.045606 2.89551 1.80787 12.90755 -0.016831 0.015218 0.034516 1.49618 2.62137 2.51760 0.004035 0.040004 0.017564 1.51343 2.69829 9.71899 -0.031010 -0.182305 -0.074429 4.06631 4.77389 6.27283 0.022983 -0.068086 -0.001937 3.49510 4.24373 13.93046 0.083899 -0.005502 0.037778 4.52441 3.01355 4.30959 0.028799 -0.022732 0.021242 4.36128 3.65678 11.25752 -0.441156 -0.652261 1.121250 2.16173 4.24702 4.55125 -0.035536 0.019744 0.028438 1.93023 3.97051 12.02518 0.018701 0.021477 -0.010955 2.59657 0.68791 8.34404 0.014591 -0.006330 0.000356 1.44181 0.68695 14.90540 0.019340 -0.002250 0.015960 0.12807 1.41329 7.87155 -0.026538 0.021046 -0.002796 8.71958 2.26477 15.44159 0.023231 -0.006113 -0.020372 0.48642 5.07362 2.56712 -0.004939 -0.018846 0.031442 0.68239 5.13945 10.10047 -0.292201 0.163504 -0.476126 2.99592 7.23511 6.28094 -0.012646 0.046807 -0.000558 3.77383 6.71096 13.26799 -0.000601 -0.044464 -0.033387 1.60715 7.43449 2.49554 0.002867 0.005409 0.028832 1.39514 7.58721 9.65202 -0.061413 0.130007 -0.050536 4.10124 9.67208 6.28252 0.021005 -0.019516 0.034967 3.64671 9.20181 13.84258 -0.003527 0.024529 0.005359 4.63566 7.89038 4.34491 0.010368 0.003906 0.040237 4.27747 8.48321 11.32740 0.203835 -0.045121 -0.075456 2.26703 9.11407 4.49902 -0.012446 0.025394 0.042230 1.82214 8.34394 12.16529 0.010333 0.048031 -0.003376 2.69151 5.62938 8.39388 0.068110 0.018040 -0.066405 0.27148 6.26216 7.65740 -0.017534 0.059121 -0.080223 9.02036 5.23341 15.92834 -0.044109 -0.023265 -0.026166 5.42859 9.62889 2.44543 0.011843 -0.013931 0.018962 5.59987 0.78541 10.34024 0.073736 -0.063451 0.266079 7.95691 1.90265 6.00586 -0.025967 0.017788 0.052275 7.65279 1.97864 13.04012 -0.010364 -0.003816 0.000105 6.33020 2.31104 2.53359 -0.014502 0.025833 0.014424 6.41125 3.16724 9.60722 0.084332 -0.051732 0.211695 8.55761 4.33848 6.64003 -0.013975 -0.087064 -0.025500 9.01860 4.18316 13.72099 0.022377 0.000502 0.003852 9.49345 3.21236 4.35201 0.045345 -0.033640 0.011677 9.21417 3.18482 11.40914 1.089967 -0.324742 -1.750496 6.97112 3.95283 4.55476 -0.038412 0.012438 0.023346 6.87574 4.25138 12.05030 -0.004189 0.001514 -0.000214 7.38561 0.95345 8.42688 -0.096350 0.026872 0.095385 6.50323 0.93809 15.23039 -0.008331 -0.002021 -0.043588 4.94423 1.81539 7.91366 0.084062 0.016213 0.102250 3.81127 1.45993 15.48362 -0.011878 0.004387 -0.028615 5.39188 4.76836 2.47371 -0.006176 -0.005883 -0.001118 5.71996 5.64559 10.25988 -0.202382 0.060574 -0.332972 8.04192 6.78240 5.88734 -0.034379 0.038214 0.011595 8.25301 7.01523 13.69525 0.023837 -0.001046 0.006259 6.37031 7.17392 2.51569 0.011900 0.021508 0.020234 6.31022 8.09821 9.62411 -0.008943 0.138652 -0.028590 8.65981 9.20799 6.59356 0.011916 -0.016240 0.033440 8.64752 9.55187 13.90717 -0.000568 0.011234 -0.029833 9.59077 8.13619 4.28109 0.057472 -0.027423 0.028745 9.11864 8.07752 11.38299 -0.605360 0.569163 1.472470 7.07350 8.86620 4.48648 -0.048090 0.039550 0.008753 6.75217 8.83253 12.16355 0.022067 0.008580 0.026602 7.55532 6.06459 8.42570 -0.029866 -0.004950 0.008123 6.61354 5.55071 15.05540 0.028024 0.019247 -0.040199 5.06044 6.64361 7.82687 0.017059 0.024799 -0.033508 4.19076 5.71203 15.89303 0.159213 -0.025113 0.081673 5.56012 3.32591 16.13973 0.061268 0.022594 -0.041175 5.23846 2.52842 13.57677 0.003408 -0.070478 -0.015388 8.05187 7.53752 16.35437 -0.040400 -0.079793 -0.047318 1.20751 3.55653 15.75025 0.016821 -0.021377 0.007780 1.81571 6.32250 14.88059 -0.069110 -0.016048 -0.017708 6.16805 5.31752 17.70968 -0.012532 0.024445 -0.053269 3.88448 6.35536 18.66641 -0.482533 0.292384 -0.392260 0.99677 1.09538 2.51430 0.003761 -0.014983 -0.014994 1.93781 2.90544 1.70088 0.007944 -0.015095 -0.008094 0.92650 5.96792 2.56807 0.010677 0.010878 -0.013478 2.03831 7.68318 1.66149 0.000916 -0.017148 0.000481 5.76374 0.82128 2.53251 0.003475 -0.014479 -0.029365 6.70644 2.57656 1.67841 -0.000019 -0.011536 0.000360 5.76637 5.69054 2.53888 0.013432 0.017569 -0.013281 6.75992 7.42664 1.66255 0.003828 -0.020274 0.002070 5.99848 2.18297 13.05591 -0.009153 0.003507 -0.047906 0.75310 0.12446 14.49739 0.025863 0.005018 -0.002850 7.49992 8.33219 16.27113 -0.019585 -0.044483 -0.054745 1.46641 2.61411 15.80527 0.033559 -0.014179 0.010351 1.33990 5.93994 15.63825 0.040535 0.004697 0.111784 7.13321 5.29878 17.81136 0.119151 0.066723 0.098162 4.81904 6.12414 18.78338 0.216138 -0.085622 0.190845 3.83366 6.40829 17.68108 -0.257015 0.049021 0.609923 ----------------------------------------------------------------------------------- total drift: 0.035400 0.070067 0.004398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9994088569 eV energy without entropy= -847.0110047213 energy(sigma->0) = -847.00327415 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.472 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.970 0.494 2.087 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 2.119 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.050 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 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.466 2.028 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.442 1.948 29 0.625 0.959 0.476 2.060 30 0.628 0.978 0.494 2.101 31 0.626 0.972 0.491 2.088 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 4.227 35 1.237 2.977 0.006 4.219 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 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.971 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.989 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 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 2.994 0.007 4.243 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 1.237 2.997 0.006 4.241 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 2.977 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 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.207 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 1.241 2.981 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.237 2.972 0.006 4.215 95 1.233 2.993 0.005 4.231 96 1.244 2.985 0.010 4.240 97 1.243 2.956 0.010 4.209 98 1.245 2.959 0.011 4.216 99 1.242 2.965 0.010 4.218 100 1.242 2.967 0.011 4.219 101 1.250 2.935 0.015 4.200 102 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 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.157 0.006 0.000 0.164 117 0.153 0.006 0.000 0.158 -------------------------------------------------- tot 108.14 239.34 16.13 363.61 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1058.993 User time (sec): 868.251 System time (sec): 190.742 Elapsed time (sec): 1059.241 Maximum memory used (kb): 944176. Average memory used (kb): N/A Minor page faults: 304087 Major page faults: 0 Voluntary context switches: 22822