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 20:16:18 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 55 1.62 57 1.62 51 1.63 59 1.63 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.655 0.650- 92 1.63 97 1.64 82 1.65 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.857 0.545- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.575 0.508 0.693- 92 1.63 95 1.63 100 1.64 94 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.551- 3 1.64 7 1.65 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.359 0.436 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.636- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.388 0.689 0.567- 14 1.63 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.62 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.857 0.519- 14 1.63 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.66 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.202 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.924 0.429 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.097 0.650- 17 1.65 30 1.67 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.661- 30 1.62 3 1.65 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.845 0.720 0.585- 28 1.64 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.980 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.67 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.677 0.572 0.645- 31 1.63 24 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.586 0.679- 31 1.65 10 1.67 95 0.568 0.341 0.690- 30 1.61 31 1.63 96 0.540 0.262 0.580- 110 0.98 30 1.65 97 0.828 0.776 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.184 0.649 0.634- 114 0.97 10 1.63 100 0.635 0.537 0.758- 115 0.97 31 1.64 101 0.401 0.658 0.793- 117 0.97 116 0.98 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.078 0.013 0.619- 45 0.98 112 0.769 0.856 0.695- 97 0.97 113 0.150 0.268 0.675- 98 0.98 114 0.132 0.610 0.666- 99 0.97 115 0.735 0.539 0.762- 100 0.97 116 0.494 0.623 0.800- 101 0.98 117 0.396 0.659 0.752- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.300350970 0.087039670 0.608019470 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344111510 0.345009410 0.536121150 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336239870 0.589718220 0.619007070 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346599000 0.836774040 0.539427610 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813858360 0.122926660 0.617029180 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838304460 0.354083780 0.535974560 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.821429370 0.655274620 0.649515480 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841917210 0.857000620 0.544568330 0.966508160 0.387221970 0.650938920 0.541990330 0.212880240 0.647901100 0.575234510 0.508044500 0.693405910 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299069390 0.185523000 0.551379280 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358536400 0.436037840 0.594605720 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197931800 0.407085830 0.513329320 0.266469850 0.070596270 0.356161400 0.148710750 0.070871170 0.636391810 0.013143400 0.145037230 0.335993460 0.895162350 0.232135950 0.658888920 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387694060 0.688807790 0.566502750 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.374994550 0.944457220 0.590942060 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187397180 0.856996840 0.519196450 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925485440 0.537961630 0.679556720 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785352900 0.202003880 0.556332580 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.924260100 0.429011840 0.585764110 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705471260 0.436270600 0.514387960 0.757940430 0.097847130 0.359697430 0.667435780 0.096848070 0.650283820 0.507396410 0.186302410 0.337791170 0.391986480 0.148417920 0.661221470 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.844725600 0.719740950 0.585011380 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886919870 0.979846790 0.593686400 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692994060 0.906664310 0.519277960 0.775356140 0.622372230 0.359647080 0.677074440 0.571748800 0.645091050 0.519321740 0.681792840 0.334086530 0.428962150 0.585518300 0.678828920 0.567940580 0.340948720 0.689990120 0.539514530 0.262054830 0.580481990 0.827853040 0.775665140 0.698133250 0.123087100 0.365216970 0.672539290 0.183952370 0.649298340 0.634108150 0.635479920 0.536650650 0.757694850 0.401145670 0.658190840 0.793266840 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 0.615996640 0.224740930 0.557906780 0.078236050 0.013097760 0.618931590 0.769414860 0.856043950 0.694875260 0.149811980 0.268437190 0.674738800 0.131890260 0.609587200 0.665564030 0.734770330 0.539098770 0.761615370 0.493836670 0.623254640 0.800293080 0.396277110 0.658613620 0.751917530 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 0.30035097 0.08703967 0.60801947 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34411151 0.34500941 0.53612115 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33623987 0.58971822 0.61900707 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34659900 0.83677404 0.53942761 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81385836 0.12292666 0.61702918 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83830446 0.35408378 0.53597456 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82142937 0.65527462 0.64951548 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84191721 0.85700062 0.54456833 0.96650816 0.38722197 0.65093892 0.54199033 0.21288024 0.64790110 0.57523451 0.50804450 0.69340591 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29906939 0.18552300 0.55137928 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35853640 0.43603784 0.59460572 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19793180 0.40708583 0.51332932 0.26646985 0.07059627 0.35616140 0.14871075 0.07087117 0.63639181 0.01314340 0.14503723 0.33599346 0.89516235 0.23213595 0.65888892 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38769406 0.68880779 0.56650275 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37499455 0.94445722 0.59094206 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18739718 0.85699684 0.51919645 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92548544 0.53796163 0.67955672 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78535290 0.20200388 0.55633258 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92426010 0.42901184 0.58576411 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70547126 0.43627060 0.51438796 0.75794043 0.09784713 0.35969743 0.66743578 0.09684807 0.65028382 0.50739641 0.18630241 0.33779117 0.39198648 0.14841792 0.66122147 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84472560 0.71974095 0.58501138 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88691987 0.97984679 0.59368640 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69299406 0.90666431 0.51927796 0.77535614 0.62237223 0.35964708 0.67707444 0.57174880 0.64509105 0.51932174 0.68179284 0.33408653 0.42896215 0.58551830 0.67882892 0.56794058 0.34094872 0.68999012 0.53951453 0.26205483 0.58048199 0.82785304 0.77566514 0.69813325 0.12308710 0.36521697 0.67253929 0.18395237 0.64929834 0.63410815 0.63547992 0.53665065 0.75769485 0.40114567 0.65819084 0.79326684 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 0.61599664 0.22474093 0.55790678 0.07823605 0.01309776 0.61893159 0.76941486 0.85604395 0.69487526 0.14981198 0.26843719 0.67473880 0.13189026 0.60958720 0.66556403 0.73477033 0.53909877 0.76161537 0.49383667 0.62325464 0.80029308 0.39627711 0.65861362 0.75191753 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.92671596 0.84814240 14.24448558 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35313267 3.36188209 12.56007474 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27642889 5.74640305 14.50189955 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37737157 8.15379401 12.63753743 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.93049629 1.19783671 14.45556218 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16870692 3.45030566 12.55664048 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00427064 6.38520559 15.21664082 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20391071 8.35088828 12.75797257 9.41796479 3.77321479 15.24998872 5.28132721 2.07437318 15.17881964 5.60526914 4.95054818 16.24489177 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.91422784 1.80779548 12.91753733 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49369341 4.24889225 13.93023253 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92871080 3.96677459 12.02611504 2.59656749 0.68791265 8.34403531 1.44908514 0.69059136 14.90918368 0.12807350 1.41328918 7.87154726 8.72274839 2.26200698 15.43623877 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77781498 6.71196352 13.27184515 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65406689 9.20309338 13.84440148 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82605809 8.35085145 12.16356829 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01822628 5.24207027 15.92043738 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65272997 1.96839045 13.03358166 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.00628618 4.18042865 13.72309412 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87433771 4.25116033 12.05091652 7.38561409 0.95345375 8.42687629 6.50370782 0.94371859 15.23464124 4.94423299 1.81539030 7.91366344 3.81964170 1.44623171 15.49088501 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.23127656 7.01338613 13.70545941 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64243103 9.54794067 13.90869500 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75275588 8.83482717 12.16547788 7.55531834 6.06459417 8.42569670 6.59763001 5.57130327 15.11298669 5.06043722 6.64360761 7.82687232 4.17994446 5.70547768 15.90338671 5.53419475 3.32231343 16.16486773 5.25720222 2.55354612 13.59934631 8.06686493 7.55832934 16.35564238 1.19940009 3.55879103 15.75603527 1.79249076 6.32697080 14.85568282 6.19231969 5.22929566 17.75103248 3.90889178 6.41362217 18.58440168 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 6.00246838 2.18994754 13.07046151 0.76235711 0.12762876 14.50013123 7.49742461 8.34156618 16.27931523 1.45981587 2.61573788 15.80756469 1.28518090 5.94001274 15.59262111 7.15983722 5.25315093 17.84288117 4.81210254 6.07319265 18.74901018 3.86145097 6.41774187 17.61568328 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236803E+04 (-0.2386834E+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 = 46191.79367649 -Hartree energ DENC = -76293.93424177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20443313 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01614962 eigenvalues EBANDS = -1934.33675464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.80317923 eV energy without entropy = 4236.78702961 energy(sigma->0) = 4236.79779603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4668120E+04 (-0.4568761E+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 = 46191.79367649 -Hartree energ DENC = -76293.93424177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20443313 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02154967 eigenvalues EBANDS = -6602.46248795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.31715402 eV energy without entropy = -431.33870369 energy(sigma->0) = -431.32433724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5119419E+03 (-0.5097548E+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 = 46191.79367649 -Hartree energ DENC = -76293.93424177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20443313 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01262247 eigenvalues EBANDS = -7114.39543914 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.25903241 eV energy without entropy = -943.27165488 energy(sigma->0) = -943.26323990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215643E+02 (-0.1211121E+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 = 46191.79367649 -Hartree energ DENC = -76293.93424177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20443313 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01247736 eigenvalues EBANDS = -7126.55172289 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.41546127 eV energy without entropy = -955.42793863 energy(sigma->0) = -955.41962039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3987800E+00 (-0.3982488E+00) number of electron 559.9999824 magnetization augmentation part 51.8930715 magnetization Broyden mixing: rms(total) = 0.81285E+01 rms(broyden)= 0.81229E+01 rms(prec ) = 0.84399E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -76293.93424177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20443313 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01244618 eigenvalues EBANDS = -7126.95047169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.81424125 eV energy without entropy = -955.82668743 energy(sigma->0) = -955.81838998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080718E+03 (-0.4703963E+02) number of electron 559.9999857 magnetization augmentation part 42.2581448 magnetization Broyden mixing: rms(total) = 0.37657E+01 rms(broyden)= 0.37634E+01 rms(prec ) = 0.37984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 1.1356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -77596.78159012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.14139881 PAW double counting = 45935.21443728 -45538.59486002 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5776.24424107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.74241182 eV energy without entropy = -847.75400764 energy(sigma->0) = -847.74627710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4672893E+00 (-0.1448272E+01) number of electron 559.9999859 magnetization augmentation part 41.5746528 magnetization Broyden mixing: rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01 rms(prec ) = 0.14896E+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 = 46191.79367649 -Hartree energ DENC = -77804.17628902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.33613597 PAW double counting = 65649.04835212 -65252.11887898 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.88688596 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.27512253 eV energy without entropy = -847.28671839 energy(sigma->0) = -847.27898781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3343907E+00 (-0.9682315E-01) number of electron 559.9999858 magnetization augmentation part 41.7887031 magnetization Broyden mixing: rms(total) = 0.59313E+00 rms(broyden)= 0.59311E+00 rms(prec ) = 0.61039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 1.0865 1.0865 2.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -77899.38629519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.28449872 PAW double counting = 75697.22659351 -75300.35898935 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.22898283 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94073179 eV energy without entropy = -846.95232765 energy(sigma->0) = -846.94459707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4716305E-01 (-0.4070088E-01) number of electron 559.9999858 magnetization augmentation part 41.7134946 magnetization Broyden mixing: rms(total) = 0.85423E-01 rms(broyden)= 0.85377E-01 rms(prec ) = 0.96039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 2.5216 1.0375 1.0375 1.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78021.90833868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18811553 PAW double counting = 83539.34141405 -83143.05174904 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5370.98545394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89356873 eV energy without entropy = -846.90516460 energy(sigma->0) = -846.89743402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6679536E-02 (-0.7422973E-02) number of electron 559.9999858 magnetization augmentation part 41.6701125 magnetization Broyden mixing: rms(total) = 0.59777E-01 rms(broyden)= 0.59747E-01 rms(prec ) = 0.67941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.5541 1.6565 1.0267 1.0267 0.6448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78044.67823070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74724413 PAW double counting = 83118.60343156 -82722.27772785 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5348.81740875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90024827 eV energy without entropy = -846.91184414 energy(sigma->0) = -846.90411356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6333804E-04 (-0.6728310E-03) number of electron 559.9999858 magnetization augmentation part 41.6837478 magnetization Broyden mixing: rms(total) = 0.34118E-01 rms(broyden)= 0.34115E-01 rms(prec ) = 0.42900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.5075 2.2327 1.0342 1.0342 1.0071 1.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78054.86670698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84689802 PAW double counting = 82908.39226210 -82511.98620182 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5338.80887961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90018493 eV energy without entropy = -846.91178080 energy(sigma->0) = -846.90405022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1458763E-02 (-0.6977979E-03) number of electron 559.9999858 magnetization augmentation part 41.6839921 magnetization Broyden mixing: rms(total) = 0.11899E-01 rms(broyden)= 0.11887E-01 rms(prec ) = 0.20996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 2.9427 2.5219 1.1446 1.1446 0.9008 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78071.32856770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98791438 PAW double counting = 82585.90124979 -82189.42961507 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5322.55506845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90164369 eV energy without entropy = -846.91323956 energy(sigma->0) = -846.90550898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.3738379E-02 (-0.4539424E-03) number of electron 559.9999858 magnetization augmentation part 41.6891640 magnetization Broyden mixing: rms(total) = 0.13553E-01 rms(broyden)= 0.13547E-01 rms(prec ) = 0.17664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 3.1177 2.5422 1.1306 1.1306 1.1469 1.1469 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78083.67575509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05638086 PAW double counting = 82482.19713017 -82085.67549520 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5310.33008617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90538207 eV energy without entropy = -846.91697794 energy(sigma->0) = -846.90924736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4436063E-02 (-0.2986300E-03) number of electron 559.9999858 magnetization augmentation part 41.6890747 magnetization Broyden mixing: rms(total) = 0.94414E-02 rms(broyden)= 0.94332E-02 rms(prec ) = 0.12270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5766 3.4436 2.4854 2.0387 1.1260 1.1260 0.8995 1.0415 1.0144 1.0144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78090.80855959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07990476 PAW double counting = 82531.63827156 -82135.11498865 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5303.22688957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90981814 eV energy without entropy = -846.92141400 energy(sigma->0) = -846.91368343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4638078E-02 (-0.1079828E-03) number of electron 559.9999858 magnetization augmentation part 41.6866186 magnetization Broyden mixing: rms(total) = 0.33385E-02 rms(broyden)= 0.33324E-02 rms(prec ) = 0.54192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7029 4.7718 2.7545 2.4966 1.0887 1.0887 1.0714 1.0714 0.9044 0.9044 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78098.49735720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11407214 PAW double counting = 82619.52839189 -82223.01338195 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5295.56862445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91445621 eV energy without entropy = -846.92605208 energy(sigma->0) = -846.91832150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2575951E-02 (-0.4558783E-04) number of electron 559.9999858 magnetization augmentation part 41.6854994 magnetization Broyden mixing: rms(total) = 0.36924E-02 rms(broyden)= 0.36910E-02 rms(prec ) = 0.43807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 5.3319 2.8331 2.4680 1.0482 1.0482 1.2608 1.0099 1.0099 1.0992 0.8577 0.9365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78103.05041685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11936889 PAW double counting = 82647.60742570 -82251.09683917 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5291.01901408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91703216 eV energy without entropy = -846.92862803 energy(sigma->0) = -846.92089745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1103496E-02 (-0.2163486E-04) number of electron 559.9999858 magnetization augmentation part 41.6855331 magnetization Broyden mixing: rms(total) = 0.25366E-02 rms(broyden)= 0.25348E-02 rms(prec ) = 0.30127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 5.6069 2.8166 2.4563 1.4214 1.0139 1.0139 1.1684 1.1684 1.0473 1.0473 0.8414 0.8414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78104.20699918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11376597 PAW double counting = 82630.53914338 -82234.02936283 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.85712636 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91813566 eV energy without entropy = -846.92973153 energy(sigma->0) = -846.92200095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.6834330E-03 (-0.3175258E-05) number of electron 559.9999858 magnetization augmentation part 41.6858574 magnetization Broyden mixing: rms(total) = 0.13713E-02 rms(broyden)= 0.13711E-02 rms(prec ) = 0.17602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8473 6.7410 3.1462 2.4905 2.4905 0.9731 0.9731 1.1752 1.1752 0.8683 0.9733 0.9733 1.0173 1.0173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78104.87056589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11063481 PAW double counting = 82620.08665916 -82223.57706985 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.19092067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91881909 eV energy without entropy = -846.93041496 energy(sigma->0) = -846.92268438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5692616E-03 (-0.4053517E-05) number of electron 559.9999858 magnetization augmentation part 41.6861672 magnetization Broyden mixing: rms(total) = 0.67934E-03 rms(broyden)= 0.67853E-03 rms(prec ) = 0.85000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8525 7.0614 3.4280 2.6164 2.4785 0.9889 0.9889 1.1902 1.1902 1.0243 1.0243 1.1043 1.1043 0.8674 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78105.61100372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10822177 PAW double counting = 82614.06838789 -82217.55960225 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.44783540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91938836 eV energy without entropy = -846.93098423 energy(sigma->0) = -846.92325365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.1156664E-03 (-0.3115626E-05) number of electron 559.9999858 magnetization augmentation part 41.6859083 magnetization Broyden mixing: rms(total) = 0.66114E-03 rms(broyden)= 0.66006E-03 rms(prec ) = 0.74146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8214 7.3455 3.6114 2.8167 2.4813 1.2232 1.2232 0.9822 0.9822 1.2438 1.0160 1.0160 0.9112 0.9112 0.7923 0.7647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78105.80198032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11079712 PAW double counting = 82615.31522811 -82218.80648656 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.25950573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91950402 eV energy without entropy = -846.93109989 energy(sigma->0) = -846.92336931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3976964E-04 (-0.3492350E-06) number of electron 559.9999858 magnetization augmentation part 41.6860479 magnetization Broyden mixing: rms(total) = 0.57904E-03 rms(broyden)= 0.57900E-03 rms(prec ) = 0.62654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8232 7.3795 3.7895 2.8234 2.4534 1.7515 1.1966 1.1966 0.9682 0.9682 1.0511 1.0511 0.8744 0.8744 0.8553 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78105.86461603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11067699 PAW double counting = 82614.34709588 -82217.83724056 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.19790342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91954379 eV energy without entropy = -846.93113966 energy(sigma->0) = -846.92340908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1986608E-04 (-0.2072741E-06) number of electron 559.9999858 magnetization augmentation part 41.6860823 magnetization Broyden mixing: rms(total) = 0.26842E-03 rms(broyden)= 0.26831E-03 rms(prec ) = 0.30375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8952 7.7133 4.6393 2.9511 2.4937 2.2803 0.9887 0.9887 1.1605 1.1605 1.0001 1.0001 1.1028 1.0222 1.0222 0.9942 0.8503 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78105.91160148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11125899 PAW double counting = 82616.74754075 -82220.23713590 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.15206938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91956366 eV energy without entropy = -846.93115953 energy(sigma->0) = -846.92342895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9184580E-05 (-0.1544422E-06) number of electron 559.9999858 magnetization augmentation part 41.6860823 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.79367649 -Hartree energ DENC = -78105.97886632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11214201 PAW double counting = 82617.43175091 -82220.92109537 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.08594742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91957284 eV energy without entropy = -846.93116871 energy(sigma->0) = -846.92343813 -------------------------------------------------------------------------------------------------------- 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 -90.3459 2 -90.3181 3 -90.2594 4 -89.9547 5 -90.0957 6 -90.2293 7 -90.4523 8 -90.1948 9 -90.2553 10 -90.2717 11 -89.9270 12 -90.4813 13 -90.2164 14 -90.3830 15 -90.4804 16 -90.3003 17 -91.2327 18 -89.9689 19 -90.4269 20 -90.2010 21 -90.5123 22 -90.2636 23 -90.1857 24 -90.7209 25 -89.9479 26 -90.6161 27 -90.1947 28 -91.2300 29 -90.8401 30 -90.6650 31 -90.5804 32 -75.4392 33 -76.3814 34 -76.1649 35 -76.0543 36 -76.4520 37 -76.1539 38 -76.1547 39 -75.9672 40 -76.0655 41 -76.2704 42 -76.0744 43 -75.7687 44 -76.2207 45 -76.3608 46 -76.2241 47 -76.8150 48 -75.4671 49 -76.0020 50 -76.1135 51 -76.2092 52 -76.4192 53 -76.2039 54 -76.1724 55 -76.2386 56 -76.0531 57 -76.3623 58 -76.0543 59 -76.3869 60 -76.1355 61 -76.0852 62 -76.5837 63 -75.4687 64 -76.5387 65 -76.1468 66 -76.9773 67 -76.5049 68 -76.4574 69 -76.1292 70 -76.6500 71 -76.0765 72 -76.4015 73 -76.0611 74 -76.5831 75 -76.2955 76 -76.8280 77 -76.3107 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.037026 0.103610 0.017310 3.63426 1.19171 7.19257 -0.077705 -0.055186 -0.096180 2.92672 0.84814 14.24449 -0.009737 0.020231 -0.014613 0.97123 3.85722 3.50329 -0.011022 -0.027192 -0.039902 0.90298 3.70573 10.83359 -0.111574 0.520091 -0.641790 3.41744 3.59745 5.35298 -0.004341 0.012644 -0.095394 3.35313 3.36188 12.56007 0.077314 0.046415 0.008104 1.24822 6.13428 8.94548 -0.102203 -0.185182 0.224435 3.69168 6.06675 7.18110 -0.040772 0.005066 0.026575 3.27643 5.74640 14.50190 0.049634 0.031547 0.113853 1.09875 8.71490 3.43082 -0.001721 -0.012675 -0.054662 0.85291 8.51974 10.85694 0.479851 -0.366051 -0.019586 3.49687 8.47842 5.34982 -0.014535 -0.037003 -0.099649 3.37737 8.15379 12.63754 0.042879 -0.056787 -0.020043 6.08082 1.67149 9.05690 0.022186 -0.046850 -0.236745 8.46497 0.94761 7.21716 0.065932 -0.031934 -0.133351 7.93050 1.19784 14.45556 0.044561 -0.046591 -0.055616 5.80672 3.57953 3.47663 0.043119 -0.014903 -0.027688 5.83939 4.12208 10.79654 -0.268742 0.866526 -0.202565 8.24510 3.37049 5.37307 0.017762 0.063675 -0.098832 8.16871 3.45031 12.55664 0.028910 0.025051 0.001122 6.15272 6.59847 9.01979 -0.059521 -0.090720 0.096492 8.52731 5.87548 7.14392 0.068865 0.016573 0.009626 8.00427 6.38521 15.21664 0.080670 0.009705 -0.054190 5.87792 8.45681 3.45466 0.041526 -0.007276 -0.017459 5.74215 8.99612 10.84903 0.407573 -0.660016 0.620679 8.34349 8.26946 5.30158 -0.000350 0.009039 -0.122191 8.20391 8.35089 12.75797 -0.008846 0.100131 -0.051806 9.41796 3.77321 15.24999 0.050844 -0.022036 -0.046054 5.28133 2.07437 15.17882 -0.061519 -0.123196 -0.073556 5.60527 4.95055 16.24489 -0.154166 0.055161 -0.168533 0.68906 0.15158 2.41805 -0.010673 -0.018386 0.025617 0.78567 0.28331 10.26951 -0.080567 -0.051654 0.062026 2.92915 2.34931 6.28508 0.005671 0.002322 0.043935 2.91423 1.80780 12.91754 -0.047217 0.021835 -0.022219 1.49618 2.62137 2.51760 0.004449 0.039875 0.016334 1.51343 2.69829 9.71899 -0.027920 -0.175975 -0.070021 4.06631 4.77389 6.27283 0.022505 -0.068742 -0.003157 3.49369 4.24889 13.93023 0.035973 -0.095057 -0.004627 4.52441 3.01355 4.30959 0.029484 -0.022506 0.019754 4.36128 3.65678 11.25752 -0.492574 -0.677572 1.185734 2.16173 4.24702 4.55125 -0.036321 0.019965 0.026797 1.92871 3.96677 12.02612 -0.002558 0.018440 0.007540 2.59657 0.68791 8.34404 0.014223 -0.005203 -0.000397 1.44909 0.69059 14.90918 -0.005336 -0.007363 0.016600 0.12807 1.41329 7.87155 -0.025505 0.022406 -0.003826 8.72275 2.26201 15.43624 -0.011734 -0.003256 0.026340 0.48642 5.07362 2.56712 -0.004658 -0.018454 0.029992 0.68239 5.13945 10.10047 -0.282333 0.155691 -0.461583 2.99592 7.23511 6.28094 -0.013101 0.046921 -0.001489 3.77781 6.71196 13.27185 -0.067942 0.027128 -0.006693 1.60715 7.43449 2.49554 0.003323 0.004573 0.027545 1.39514 7.58721 9.65202 -0.062542 0.126055 -0.045294 4.10124 9.67208 6.28252 0.020621 -0.020660 0.033162 3.65407 9.20309 13.84440 -0.009114 -0.025373 0.001509 4.63566 7.89038 4.34491 0.010937 0.003731 0.038963 4.27747 8.48321 11.32740 0.202788 -0.046496 -0.055879 2.26703 9.11407 4.49902 -0.013190 0.025275 0.040668 1.82606 8.35085 12.16357 -0.034918 0.038061 0.012710 2.69151 5.62938 8.39388 0.065836 0.017300 -0.065255 0.27148 6.26216 7.65740 -0.016061 0.058223 -0.078489 9.01823 5.24207 15.92044 -0.002014 -0.055152 0.048203 5.42859 9.62889 2.44543 0.011832 -0.013704 0.018317 5.59987 0.78541 10.34024 0.072794 -0.058503 0.256631 7.95691 1.90265 6.00586 -0.025618 0.019114 0.050070 7.65273 1.96839 13.03358 0.000121 0.024000 0.015814 6.33020 2.31104 2.53359 -0.014398 0.025915 0.013593 6.41125 3.16724 9.60722 0.086553 -0.050755 0.209105 8.55761 4.33848 6.64003 -0.013339 -0.087287 -0.026518 9.00629 4.18043 13.72309 0.019101 -0.007049 -0.010024 9.49345 3.21236 4.35201 0.046556 -0.033214 0.010038 9.21417 3.18482 11.40914 1.083176 -0.315750 -1.730949 6.97112 3.95283 4.55476 -0.039048 0.012723 0.021891 6.87434 4.25116 12.05092 0.017606 -0.017627 -0.000320 7.38561 0.95345 8.42688 -0.093415 0.026936 0.091126 6.50371 0.94372 15.23464 0.008290 -0.033693 0.006242 4.94423 1.81539 7.91366 0.081640 0.016643 0.098426 3.81964 1.44623 15.49089 0.024778 0.075140 0.007377 5.39188 4.76836 2.47371 -0.006418 -0.005467 -0.002653 5.71996 5.64559 10.25988 -0.200240 0.061645 -0.336144 8.04192 6.78240 5.88734 -0.033874 0.038470 0.010590 8.23128 7.01339 13.70546 0.026672 -0.050661 -0.034787 6.37031 7.17392 2.51569 0.011985 0.020835 0.019362 6.31022 8.09821 9.62411 -0.005719 0.134781 -0.031016 8.65981 9.20799 6.59356 0.012441 -0.017432 0.031558 8.64243 9.54794 13.90869 0.037340 -0.000771 -0.009334 9.59077 8.13619 4.28109 0.058583 -0.027453 0.027230 9.11864 8.07752 11.38299 -0.636186 0.519526 1.568012 7.07350 8.86620 4.48648 -0.048592 0.039424 0.007439 6.75276 8.83483 12.16548 -0.006156 -0.021864 -0.029709 7.55532 6.06459 8.42570 -0.026750 -0.005871 0.005368 6.59763 5.57130 15.11299 0.053451 -0.004739 -0.236529 5.06044 6.64361 7.82687 0.014983 0.023891 -0.036374 4.17994 5.70548 15.90339 0.086805 -0.054440 0.004319 5.53419 3.32231 16.16487 0.092209 0.004524 -0.050050 5.25720 2.55355 13.59935 -0.061845 -0.036504 -0.075320 8.06686 7.55833 16.35564 -0.069635 -0.060937 0.009034 1.19940 3.55879 15.75604 0.004338 -0.023113 0.000900 1.79249 6.32697 14.85568 0.104676 -0.092978 0.015929 6.19232 5.22930 17.75103 -0.111435 0.189878 0.040598 3.90889 6.41362 18.58440 -0.064428 0.142181 0.667162 0.99677 1.09538 2.51430 0.003767 -0.015427 -0.014644 1.93781 2.90544 1.70088 0.007975 -0.015368 -0.007207 0.92650 5.96792 2.56807 0.010669 0.010925 -0.012896 2.03831 7.68318 1.66149 0.000933 -0.016697 0.001311 5.76374 0.82128 2.53251 0.003604 -0.014801 -0.029106 6.70644 2.57656 1.67841 0.000250 -0.011766 0.000769 5.76637 5.69054 2.53888 0.013769 0.017849 -0.012787 6.75992 7.42664 1.66255 0.004078 -0.020042 0.002319 6.00247 2.18995 13.07046 -0.005238 -0.013629 -0.038209 0.76236 0.12763 14.50013 -0.006195 -0.008133 -0.005731 7.49742 8.34157 16.27932 -0.009722 -0.036287 -0.036179 1.45982 2.61574 15.80756 0.015779 0.014794 0.003048 1.28518 5.94001 15.59262 0.104935 0.029885 0.082573 7.15984 5.25315 17.84288 0.003809 0.079514 0.022909 4.81210 6.07319 18.74901 -0.220218 0.110062 0.038388 3.86145 6.41774 17.61568 -0.228462 0.095486 -0.183256 ----------------------------------------------------------------------------------- total drift: 0.020223 0.071059 -0.005698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9195728423 eV energy without entropy= -846.9311687116 energy(sigma->0) = -846.92343813 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.989 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.963 0.487 2.071 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.947 0.471 2.038 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.945 29 0.624 0.959 0.476 2.059 30 0.629 0.982 0.499 2.110 31 0.624 0.971 0.492 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 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.985 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.239 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.232 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.949 0.006 4.197 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.956 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 0.005 4.213 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.977 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.240 2.988 0.007 4.235 93 1.231 3.007 0.005 4.242 94 1.236 2.969 0.006 4.211 95 1.234 2.997 0.005 4.236 96 1.244 2.986 0.010 4.240 97 1.243 2.957 0.011 4.210 98 1.245 2.958 0.011 4.215 99 1.242 2.962 0.010 4.214 100 1.240 2.969 0.010 4.219 101 1.248 2.943 0.015 4.207 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.151 0.006 0.000 0.157 116 0.154 0.006 0.000 0.160 117 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 108.13 239.37 16.13 363.63 total amount of memory used by VASP MPI-rank0 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1071.568 User time (sec): 884.377 System time (sec): 187.191 Elapsed time (sec): 1072.349 Maximum memory used (kb): 943192. Average memory used (kb): N/A Minor page faults: 317871 Major page faults: 0 Voluntary context switches: 23353