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 2024.09.19 22:17:09 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 POTCAR: PAW_PBE N 08Apr2002 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 F 08Apr2002 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69 43 0.362 0.593 0.518- 11 1.63 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.111 0.596 0.743- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.014 0.621 0.741- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.457 0.725 0.641- 74 1.04 74 0.467 0.684 0.635- 73 1.04 42 1.69 11 1.69 75 0.807 0.672 0.721- 42 1.62 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.876- 42 1.60 78 0.139 0.670 0.536- 11 1.62 79 0.425 0.794 0.665- 80 1.62 80 0.580 0.796 0.563- 79 1.62 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.847967150 0.306740790 0.063420810 0.848007600 0.385099680 0.444806870 0.097792340 0.306758610 0.193329230 0.097853700 0.383036530 0.318117650 0.853497200 0.540643320 0.435101540 0.102876090 0.537074270 0.308616450 0.849992140 0.458198030 0.064701870 0.844395490 0.228886010 0.441998220 0.098965710 0.458188080 0.193105120 0.094419070 0.228224470 0.314251990 0.344782830 0.657003320 0.521261290 0.847922250 0.307366380 0.564252350 0.849185340 0.383182550 0.939072880 0.098110190 0.307498400 0.693162610 0.098964070 0.385375610 0.812072750 0.850206850 0.536921900 0.949011560 0.098907440 0.540674440 0.822717130 0.849664100 0.463860850 0.563131030 0.844349080 0.228137260 0.942666420 0.098644020 0.464070020 0.693290600 0.094387610 0.228909090 0.814918160 0.347745980 0.306643280 0.063509960 0.348303200 0.384911970 0.444390110 0.597853130 0.306658080 0.193150180 0.598429180 0.382977320 0.317693520 0.355206210 0.538833210 0.432812160 0.605605430 0.536868250 0.307166810 0.348683230 0.457824990 0.065860090 0.344550040 0.228838030 0.441946170 0.600244490 0.457996730 0.191977580 0.594478160 0.228151780 0.314091690 0.348066960 0.307303120 0.564149500 0.348480810 0.383054450 0.939332650 0.597982570 0.307407400 0.693279330 0.598814490 0.385138330 0.812711420 0.347806520 0.536487350 0.950382250 0.597411620 0.538612820 0.824983080 0.349014030 0.463252460 0.563878930 0.344231700 0.228083450 0.942780790 0.599516040 0.463430080 0.692794550 0.594294720 0.228881620 0.815037280 0.603036520 0.657746070 0.741429800 0.361946380 0.593012080 0.517967660 0.111229700 0.589570020 0.213113660 0.333673500 0.177694980 0.541550580 0.083445930 0.176579590 0.216011280 0.360986010 0.588619740 0.046254690 0.111381100 0.596300250 0.742758250 0.333403900 0.176450510 0.041046260 0.083645720 0.177882950 0.714951250 0.843113280 0.595701220 0.517712030 0.613655480 0.588968670 0.210895630 0.833562910 0.177777270 0.541709630 0.583556290 0.176461650 0.215959990 0.861831350 0.589401360 0.044267140 0.591930820 0.593654700 0.743098510 0.833599150 0.176531480 0.041008090 0.583589190 0.177877580 0.715030210 0.011526860 0.593118630 0.152761080 0.932867210 0.174502280 0.601867800 0.182425690 0.173110620 0.155806760 0.261367440 0.593243990 0.106225190 0.013857700 0.621454620 0.740949740 0.932526050 0.173168640 0.101301000 0.182978430 0.174536930 0.654852230 0.939489880 0.620977490 0.517544350 0.512407420 0.592950850 0.151846370 0.432905840 0.174398130 0.601741700 0.682502980 0.173049560 0.155716320 0.761790190 0.593326550 0.104566090 0.432399320 0.173044190 0.101262280 0.682936580 0.174589500 0.654914480 0.457051230 0.724687590 0.640576050 0.467487260 0.683633320 0.634638360 0.806561680 0.672048270 0.720911380 0.391378120 0.680323590 0.388354330 0.562125500 0.680869520 0.875507650 0.139233680 0.670198200 0.535800190 0.425232040 0.793602390 0.664869040 0.579795570 0.796165000 0.562539660 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 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 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 -0.00050 ROPT = -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= -0.134E-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 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 41 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84796715 0.30674079 0.06342081 0.84800760 0.38509968 0.44480687 0.09779234 0.30675861 0.19332923 0.09785370 0.38303653 0.31811765 0.85349720 0.54064332 0.43510154 0.10287609 0.53707427 0.30861645 0.84999214 0.45819803 0.06470187 0.84439549 0.22888601 0.44199822 0.09896571 0.45818808 0.19310512 0.09441907 0.22822447 0.31425199 0.34478283 0.65700332 0.52126129 0.84792225 0.30736638 0.56425235 0.84918534 0.38318255 0.93907288 0.09811019 0.30749840 0.69316261 0.09896407 0.38537561 0.81207275 0.85020685 0.53692190 0.94901156 0.09890744 0.54067444 0.82271713 0.84966410 0.46386085 0.56313103 0.84434908 0.22813726 0.94266642 0.09864402 0.46407002 0.69329060 0.09438761 0.22890909 0.81491816 0.34774598 0.30664328 0.06350996 0.34830320 0.38491197 0.44439011 0.59785313 0.30665808 0.19315018 0.59842918 0.38297732 0.31769352 0.35520621 0.53883321 0.43281216 0.60560543 0.53686825 0.30716681 0.34868323 0.45782499 0.06586009 0.34455004 0.22883803 0.44194617 0.60024449 0.45799673 0.19197758 0.59447816 0.22815178 0.31409169 0.34806696 0.30730312 0.56414950 0.34848081 0.38305445 0.93933265 0.59798257 0.30740740 0.69327933 0.59881449 0.38513833 0.81271142 0.34780652 0.53648735 0.95038225 0.59741162 0.53861282 0.82498308 0.34901403 0.46325246 0.56387893 0.34423170 0.22808345 0.94278079 0.59951604 0.46343008 0.69279455 0.59429472 0.22888162 0.81503728 0.60303652 0.65774607 0.74142980 0.36194638 0.59301208 0.51796766 0.11122970 0.58957002 0.21311366 0.33367350 0.17769498 0.54155058 0.08344593 0.17657959 0.21601128 0.36098601 0.58861974 0.04625469 0.11138110 0.59630025 0.74275825 0.33340390 0.17645051 0.04104626 0.08364572 0.17788295 0.71495125 0.84311328 0.59570122 0.51771203 0.61365548 0.58896867 0.21089563 0.83356291 0.17777727 0.54170963 0.58355629 0.17646165 0.21595999 0.86183135 0.58940136 0.04426714 0.59193082 0.59365470 0.74309851 0.83359915 0.17653148 0.04100809 0.58358919 0.17787758 0.71503021 0.01152686 0.59311863 0.15276108 0.93286721 0.17450228 0.60186780 0.18242569 0.17311062 0.15580676 0.26136744 0.59324399 0.10622519 0.01385770 0.62145462 0.74094974 0.93252605 0.17316864 0.10130100 0.18297843 0.17453693 0.65485223 0.93948988 0.62097749 0.51754435 0.51240742 0.59295085 0.15184637 0.43290584 0.17439813 0.60174170 0.68250298 0.17304956 0.15571632 0.76179019 0.59332655 0.10456609 0.43239932 0.17304419 0.10126228 0.68293658 0.17458950 0.65491448 0.45705123 0.72468759 0.64057605 0.46748726 0.68363332 0.63463836 0.80656168 0.67204827 0.72091138 0.39137812 0.68032359 0.38835433 0.56212550 0.68086952 0.87550765 0.13923368 0.67019820 0.53580019 0.42523204 0.79360239 0.66486904 0.57979557 0.79616500 0.56253966 position of ions in cartesian coordinates (Angst): 6.49805707 7.76857860 0.68730781 6.49836704 9.75311152 4.82048770 0.74939248 7.76902991 2.09515913 0.74986269 9.70085977 3.44752368 6.54043439 13.69244085 4.71530852 0.78834977 13.60205038 3.34455671 6.51357477 11.60441495 0.70119099 6.47068708 5.79681287 4.79004963 0.75838413 11.60416295 2.09273039 0.72354278 5.78005857 3.40563052 2.64210530 16.63939748 5.64904413 6.49771299 7.78442241 6.11494942 6.50739218 9.70455790 10.17697696 0.75182820 7.78776598 7.51198343 0.75837156 9.76009977 8.80064353 6.51522011 13.59819142 10.28468502 0.75793760 13.69322900 8.91599944 6.51106096 11.74783266 6.10279739 6.47033143 5.77784987 10.21592109 0.75591899 11.75313014 7.51337049 0.72330169 5.79739740 8.83147998 2.66481222 7.76610904 0.68827395 2.66908225 9.74835753 4.81597116 4.58140832 7.76648387 2.09321872 4.58582265 9.69936020 3.44292728 2.72198071 13.64659764 4.69049791 4.64081497 13.59683267 3.32884658 2.67199446 11.59496726 0.71374292 2.64032141 5.79559772 4.78948555 4.59973355 11.59931678 2.08051095 4.55554559 5.77821761 3.40389331 2.66727192 7.78282028 6.11383481 2.67044330 9.70131361 10.17979215 4.58240023 7.78546129 7.51324835 4.58877532 9.75409037 8.80756496 2.66527614 13.58718592 10.29953954 4.57802499 13.64101600 8.94055613 2.67452941 11.73242445 6.11090257 2.63788194 5.77648707 10.21716054 4.59415137 11.73692289 7.50799466 4.55413987 5.79670168 8.83277091 4.62112916 16.65820852 8.03506751 2.77363130 15.01874254 5.61335020 0.85236431 14.93156824 2.30956814 2.55697340 4.50033860 5.86892444 0.63945451 4.47209001 2.34097040 2.76627189 14.90750126 0.50127410 0.85352451 15.10201939 8.04946427 2.55490743 4.46882091 0.44482899 0.64098552 4.50509917 7.74811258 6.46086138 15.08684824 5.61057987 4.70250331 14.91633833 2.28553078 6.38767594 4.50242270 5.87064810 4.47185021 4.46910304 2.34041456 6.60429982 14.92729672 0.47973451 4.53602507 15.03501766 8.05315176 6.38795365 4.47087157 0.44441533 4.47210232 4.50496317 7.74896829 0.08833148 15.02144105 1.65551154 7.14865472 4.41947964 6.52259783 1.39794631 4.38423418 1.68851837 2.00288483 15.02461594 1.15119000 0.10619294 15.73908400 8.02986498 7.14604037 4.38570361 1.09782528 1.40218201 4.42035720 7.09680388 7.19940490 15.72700011 5.60876268 3.92662930 15.01719182 1.64559859 3.31740074 4.41684192 6.52123126 5.23008859 4.38268777 1.68753825 5.83767440 15.02670687 1.13320990 3.31351923 4.38255176 1.09740566 5.23341131 4.42168859 7.09747850 3.50242928 18.35358284 6.94208920 3.58240162 17.31383419 6.87774091 6.18076281 17.02042890 7.81270406 2.99916967 17.23001131 4.20869685 4.30762392 17.24383764 9.48810404 1.06696161 16.97357365 5.80660597 3.25859565 20.09893285 7.20535865 4.44303143 20.16383402 6.09638856 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2356 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088164E+04 (-0.1160621E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -35916.67020096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68303416 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00383602 eigenvalues EBANDS = -537.57047782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.16368039 eV energy without entropy = 2088.15984437 energy(sigma->0) = 2088.16240172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229427E+04 (-0.2141989E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -35916.67020096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68303416 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00659771 eigenvalues EBANDS = -2767.00068128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26376138 eV energy without entropy = -141.27035909 energy(sigma->0) = -141.26596062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3204734E+03 (-0.3168405E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -35916.67020096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68303416 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00296800 eigenvalues EBANDS = -3087.46448448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.73713029 eV energy without entropy = -461.73416229 energy(sigma->0) = -461.73614096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1354903E+02 (-0.1332094E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -35916.67020096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68303416 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00370762 eigenvalues EBANDS = -3101.01277819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.28616363 eV energy without entropy = -475.28245601 energy(sigma->0) = -475.28492776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.5396835E+00 (-0.5393247E+00) number of electron 325.9999839 magnetization augmentation part 12.3738681 magnetization Broyden mixing: rms(total) = 0.43504E+01 rms(broyden)= 0.43473E+01 rms(prec ) = 0.45595E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -35916.67020096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68303416 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00615950 eigenvalues EBANDS = -3101.55000982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.82584713 eV energy without entropy = -475.81968763 energy(sigma->0) = -475.82379397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1701412E+02 (-0.2410378E+02) number of electron 325.9999841 magnetization augmentation part 7.8879204 magnetization Broyden mixing: rms(total) = 0.41098E+01 rms(broyden)= 0.41078E+01 rms(prec ) = 0.45021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5403 0.5403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36300.28787098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15324828 PAW double counting = 19959.44215984 -19291.13293810 entropy T*S EENTRO = 0.05143263 eigenvalues EBANDS = -2721.54976876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.81172677 eV energy without entropy = -458.86315940 energy(sigma->0) = -458.82887098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.8875843E+01 (-0.4162918E+01) number of electron 325.9999875 magnetization augmentation part 9.4028100 magnetization Broyden mixing: rms(total) = 0.19843E+01 rms(broyden)= 0.19819E+01 rms(prec ) = 0.20815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 1.1539 0.3917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36341.99620671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52441773 PAW double counting = 23607.26344744 -22936.88191967 entropy T*S EENTRO = -0.02952400 eigenvalues EBANDS = -2671.32810859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.93588350 eV energy without entropy = -449.90635950 energy(sigma->0) = -449.92604217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4491559E+01 (-0.8293707E+00) number of electron 325.9999872 magnetization augmentation part 9.5200598 magnetization Broyden mixing: rms(total) = 0.11430E+01 rms(broyden)= 0.11428E+01 rms(prec ) = 0.12446E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 0.4303 0.9317 2.0039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36384.97705199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06090087 PAW double counting = 29043.07506740 -28373.43318089 entropy T*S EENTRO = -0.00930314 eigenvalues EBANDS = -2627.67276751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44432496 eV energy without entropy = -445.43502182 energy(sigma->0) = -445.44122391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.1203426E+01 (-0.2631109E+01) number of electron 325.9999863 magnetization augmentation part 8.8872093 magnetization Broyden mixing: rms(total) = 0.10090E+01 rms(broyden)= 0.10012E+01 rms(prec ) = 0.10490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9183 2.0088 0.9620 0.4017 0.3009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36420.64994844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54648832 PAW double counting = 34740.76841024 -34072.23561182 entropy T*S EENTRO = 0.02722325 eigenvalues EBANDS = -2598.61632256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.64775071 eV energy without entropy = -446.67497395 energy(sigma->0) = -446.65682512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5337298E+00 (-0.1491426E+00) number of electron 325.9999864 magnetization augmentation part 8.8513639 magnetization Broyden mixing: rms(total) = 0.90918E+00 rms(broyden)= 0.90892E+00 rms(prec ) = 0.95689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 1.7666 0.9737 0.4396 0.8378 0.8378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36420.69007586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67954386 PAW double counting = 34874.40447663 -34205.67480627 entropy T*S EENTRO = 0.02887044 eigenvalues EBANDS = -2598.37403999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11402088 eV energy without entropy = -446.14289132 energy(sigma->0) = -446.12364436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1196322E+01 (-0.1796991E+00) number of electron 325.9999865 magnetization augmentation part 8.9638022 magnetization Broyden mixing: rms(total) = 0.57794E+00 rms(broyden)= 0.57766E+00 rms(prec ) = 0.61602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 1.6844 1.6844 1.3126 0.8846 0.4481 0.5413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36414.47461151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79108793 PAW double counting = 33978.45150248 -33308.96765169 entropy T*S EENTRO = 0.00327508 eigenvalues EBANDS = -2603.23331171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.91769911 eV energy without entropy = -444.92097419 energy(sigma->0) = -444.91879080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1500581E+00 (-0.5826565E+00) number of electron 325.9999874 magnetization augmentation part 9.6790537 magnetization Broyden mixing: rms(total) = 0.12103E+01 rms(broyden)= 0.12001E+01 rms(prec ) = 0.13243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 2.3501 1.0888 1.0888 0.8343 0.8343 0.4247 0.3526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36424.12596140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81255285 PAW double counting = 33882.07818243 -33212.14618417 entropy T*S EENTRO = -0.02022253 eigenvalues EBANDS = -2593.87801850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76764101 eV energy without entropy = -444.74741848 energy(sigma->0) = -444.76090017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2410011E+00 (-0.9993092E+00) number of electron 325.9999867 magnetization augmentation part 9.0103823 magnetization Broyden mixing: rms(total) = 0.37938E+00 rms(broyden)= 0.35683E+00 rms(prec ) = 0.39619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 2.3743 1.1516 1.1516 0.7319 0.7319 0.4492 0.5807 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36425.08310669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94737820 PAW double counting = 34689.55379399 -34019.91474215 entropy T*S EENTRO = 0.00507710 eigenvalues EBANDS = -2593.54705068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52663992 eV energy without entropy = -444.53171703 energy(sigma->0) = -444.52833229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.7395778E-02 (-0.1178920E-01) number of electron 325.9999866 magnetization augmentation part 8.9901758 magnetization Broyden mixing: rms(total) = 0.34393E+00 rms(broyden)= 0.34293E+00 rms(prec ) = 0.38367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 2.3426 1.1575 1.1575 0.7989 0.7989 0.7425 0.7425 0.4230 0.3296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36427.93406161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90039514 PAW double counting = 34698.04748392 -34028.40162895 entropy T*S EENTRO = 0.02059416 eigenvalues EBANDS = -2590.66403710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51924414 eV energy without entropy = -444.53983830 energy(sigma->0) = -444.52610886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1215489E+00 (-0.1984582E-02) number of electron 325.9999868 magnetization augmentation part 9.0872017 magnetization Broyden mixing: rms(total) = 0.14031E+00 rms(broyden)= 0.13942E+00 rms(prec ) = 0.15676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 2.3809 1.5683 1.5683 0.9273 0.9273 0.7693 0.7693 0.5897 0.4289 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36432.26824784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92383953 PAW double counting = 34704.32600942 -34034.65216385 entropy T*S EENTRO = -0.02743246 eigenvalues EBANDS = -2586.21171035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39769525 eV energy without entropy = -444.37026279 energy(sigma->0) = -444.38855109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.5355110E-02 (-0.1224743E-02) number of electron 325.9999868 magnetization augmentation part 9.1204745 magnetization Broyden mixing: rms(total) = 0.78967E-01 rms(broyden)= 0.78294E-01 rms(prec ) = 0.86976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 2.5906 1.7793 1.7793 0.9806 0.9806 0.7876 0.7876 0.7553 0.7553 0.4281 0.3202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36436.82935391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02572269 PAW double counting = 34780.09072386 -34110.44427586 entropy T*S EENTRO = -0.02813710 eigenvalues EBANDS = -2581.72974033 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40305036 eV energy without entropy = -444.37491325 energy(sigma->0) = -444.39367132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1290164E-01 (-0.9790346E-02) number of electron 325.9999869 magnetization augmentation part 9.1709410 magnetization Broyden mixing: rms(total) = 0.67411E-01 rms(broyden)= 0.65491E-01 rms(prec ) = 0.72151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 2.4800 2.1146 1.5806 1.5806 0.9238 0.9238 0.8293 0.8293 0.6389 0.6389 0.4280 0.3206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36443.79927178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19642323 PAW double counting = 34880.04029795 -34210.42422349 entropy T*S EENTRO = -0.01966462 eigenvalues EBANDS = -2574.92152359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41595200 eV energy without entropy = -444.39628738 energy(sigma->0) = -444.40939713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4448665E-02 (-0.4118148E-03) number of electron 325.9999868 magnetization augmentation part 9.1559401 magnetization Broyden mixing: rms(total) = 0.29935E-01 rms(broyden)= 0.29929E-01 rms(prec ) = 0.32975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 2.6021 1.8867 1.5623 1.5623 1.0038 1.0038 0.8236 0.8236 0.6681 0.6275 0.6275 0.4281 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36444.84657925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21598858 PAW double counting = 34886.15306426 -34216.54821333 entropy T*S EENTRO = -0.01889467 eigenvalues EBANDS = -2573.88777658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42040067 eV energy without entropy = -444.40150600 energy(sigma->0) = -444.41410244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3329542E-03 (-0.1462194E-03) number of electron 325.9999868 magnetization augmentation part 9.1492851 magnetization Broyden mixing: rms(total) = 0.15824E-01 rms(broyden)= 0.15781E-01 rms(prec ) = 0.17747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 2.4562 2.2507 1.5467 1.5467 1.0070 1.0070 1.1499 1.1499 0.7664 0.7664 0.6336 0.6336 0.4281 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36445.73253538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24612852 PAW double counting = 34903.31102003 -34233.71762065 entropy T*S EENTRO = -0.01949651 eigenvalues EBANDS = -2573.02023993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42073362 eV energy without entropy = -444.40123711 energy(sigma->0) = -444.41423478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1147624E-02 (-0.5001379E-04) number of electron 325.9999868 magnetization augmentation part 9.1456751 magnetization Broyden mixing: rms(total) = 0.66288E-02 rms(broyden)= 0.65526E-02 rms(prec ) = 0.78666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.5412 2.1551 1.5501 1.5501 1.5174 1.5174 0.9861 0.9029 0.9029 0.7711 0.7711 0.6298 0.6298 0.4281 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36446.78932297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26500183 PAW double counting = 34906.34524488 -34236.75389014 entropy T*S EENTRO = -0.01994695 eigenvalues EBANDS = -2571.98097819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42188124 eV energy without entropy = -444.40193429 energy(sigma->0) = -444.41523226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.9244413E-03 (-0.2257047E-04) number of electron 325.9999868 magnetization augmentation part 9.1447946 magnetization Broyden mixing: rms(total) = 0.61204E-02 rms(broyden)= 0.61070E-02 rms(prec ) = 0.69533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 3.2672 2.5587 1.8531 1.8531 1.1941 1.1941 0.8904 0.8904 1.0063 1.0063 0.7699 0.7699 0.6370 0.6370 0.4281 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36447.38149775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27300407 PAW double counting = 34902.13030000 -34232.53812487 entropy T*S EENTRO = -0.02015255 eigenvalues EBANDS = -2571.39834490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42280569 eV energy without entropy = -444.40265314 energy(sigma->0) = -444.41608817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1066703E-02 (-0.1926955E-04) number of electron 325.9999868 magnetization augmentation part 9.1494568 magnetization Broyden mixing: rms(total) = 0.15599E-01 rms(broyden)= 0.15567E-01 rms(prec ) = 0.17299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 3.0009 2.2823 1.7823 1.7823 1.6592 1.1470 1.1470 0.9946 0.9946 0.7731 0.7731 0.8712 0.8712 0.6341 0.6341 0.4281 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36448.29465121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27775101 PAW double counting = 34898.18703405 -34228.59634680 entropy T*S EENTRO = -0.01945691 eigenvalues EBANDS = -2570.49021283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42387239 eV energy without entropy = -444.40441548 energy(sigma->0) = -444.41738675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5447491E-04 (-0.1779945E-04) number of electron 325.9999868 magnetization augmentation part 9.1436344 magnetization Broyden mixing: rms(total) = 0.27564E-02 rms(broyden)= 0.24138E-02 rms(prec ) = 0.27255E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 3.0060 2.2085 1.7541 1.7541 1.3533 1.3533 1.2371 0.9629 0.9629 0.9125 0.9125 0.7605 0.7605 0.8270 0.6336 0.6336 0.3205 0.4281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36448.38892674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28269939 PAW double counting = 34901.43410043 -34231.84725518 entropy T*S EENTRO = -0.02055683 eigenvalues EBANDS = -2570.39588929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42381791 eV energy without entropy = -444.40326108 energy(sigma->0) = -444.41696564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3670233E-03 (-0.4595754E-05) number of electron 325.9999868 magnetization augmentation part 9.1436393 magnetization Broyden mixing: rms(total) = 0.24915E-02 rms(broyden)= 0.24882E-02 rms(prec ) = 0.28073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 2.9717 2.5964 2.5964 1.7296 1.7296 1.0419 1.0419 1.1196 1.1196 1.1287 0.9699 0.9699 0.7742 0.7742 0.8456 0.3205 0.4281 0.6334 0.6334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36448.63128215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28620814 PAW double counting = 34903.57860106 -34233.99256392 entropy T*S EENTRO = -0.02047302 eigenvalues EBANDS = -2570.15668536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42418494 eV energy without entropy = -444.40371191 energy(sigma->0) = -444.41736060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4822286E-03 (-0.1074202E-04) number of electron 325.9999868 magnetization augmentation part 9.1406235 magnetization Broyden mixing: rms(total) = 0.40650E-02 rms(broyden)= 0.40256E-02 rms(prec ) = 0.44301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 3.3447 2.5555 2.2677 2.2677 1.6271 1.6271 1.0143 1.0143 1.1421 1.1421 0.9066 0.9066 0.9272 0.7647 0.7647 0.3205 0.4281 0.6331 0.6331 0.7114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36449.20213263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29446646 PAW double counting = 34908.52379082 -34238.93978244 entropy T*S EENTRO = -0.02092544 eigenvalues EBANDS = -2569.59209424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42466717 eV energy without entropy = -444.40374173 energy(sigma->0) = -444.41769202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) :-0.1463727E-03 (-0.2670322E-05) number of electron 325.9999868 magnetization augmentation part 9.1429599 magnetization Broyden mixing: rms(total) = 0.13918E-02 rms(broyden)= 0.13376E-02 rms(prec ) = 0.15227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 5.3015 2.7384 2.2664 1.8321 1.8321 1.3937 1.3937 1.0599 1.0599 0.9449 0.9449 1.0128 1.0128 1.0058 0.7680 0.7680 0.3205 0.4281 0.6322 0.6322 0.7085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36449.37276535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29018117 PAW double counting = 34905.08799608 -34235.50225900 entropy T*S EENTRO = -0.02052575 eigenvalues EBANDS = -2569.41945100 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42481354 eV energy without entropy = -444.40428779 energy(sigma->0) = -444.41797162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9657545E-04 (-0.3077386E-05) number of electron 325.9999868 magnetization augmentation part 9.1426269 magnetization Broyden mixing: rms(total) = 0.89754E-03 rms(broyden)= 0.89153E-03 rms(prec ) = 0.94727E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 5.5036 2.7480 1.9794 1.8507 1.8507 1.3482 1.3482 1.4603 1.0505 1.0505 0.9411 0.9411 0.9530 0.9530 0.7684 0.7684 0.3205 0.4281 0.6318 0.6318 0.6120 0.6120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36449.57973082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29167402 PAW double counting = 34904.58588130 -34235.00023343 entropy T*S EENTRO = -0.02064707 eigenvalues EBANDS = -2569.21386443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42491011 eV energy without entropy = -444.40426305 energy(sigma->0) = -444.41802776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1459372E-04 (-0.4149258E-06) number of electron 325.9999868 magnetization augmentation part 9.1429098 magnetization Broyden mixing: rms(total) = 0.62919E-03 rms(broyden)= 0.62668E-03 rms(prec ) = 0.68349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 5.6934 2.6884 2.3431 2.3431 1.5945 1.5945 1.5229 1.0055 1.0055 1.0781 1.0781 0.9483 0.9483 0.9678 0.9386 0.9386 0.7691 0.7691 0.3205 0.4281 0.6324 0.6324 0.6789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36449.60266365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29133444 PAW double counting = 34903.90303080 -34234.31689298 entropy T*S EENTRO = -0.02058641 eigenvalues EBANDS = -2569.19115721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42492471 eV energy without entropy = -444.40433830 energy(sigma->0) = -444.41806257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.2578282E-04 (-0.8639112E-06) number of electron 325.9999868 magnetization augmentation part 9.1437268 magnetization Broyden mixing: rms(total) = 0.20867E-02 rms(broyden)= 0.20790E-02 rms(prec ) = 0.23154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 6.0818 2.7546 2.3657 2.3657 1.6753 1.6753 1.8290 1.0093 1.0093 1.1644 1.1644 0.9433 0.9433 0.3205 0.4281 0.7688 0.7688 1.0132 0.9051 0.9051 0.6318 0.6318 0.7588 0.7588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36449.61574493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28972179 PAW double counting = 34902.26506684 -34232.67750358 entropy T*S EENTRO = -0.02045013 eigenvalues EBANDS = -2569.17805079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42495049 eV energy without entropy = -444.40450036 energy(sigma->0) = -444.41813378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.8878815E-05 (-0.2188928E-06) number of electron 325.9999868 magnetization augmentation part 9.1437268 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.63013610 -Hartree energ DENC = -36449.63192352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28996827 PAW double counting = 34902.12359757 -34232.53605022 entropy T*S EENTRO = -0.02056127 eigenvalues EBANDS = -2569.16200050 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42495937 eV energy without entropy = -444.40439810 energy(sigma->0) = -444.41810561 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.5771 2 -89.6261 3 -89.5770 4 -89.5918 5 -89.7171 6 -89.7377 7 -89.4527 8 -89.9227 9 -89.4581 10 -89.9148 11 -90.5637 12 -89.5529 13 -89.5929 14 -89.5542 15 -89.6289 16 -89.7159 17 -89.7165 18 -89.5656 19 -89.9147 20 -89.5675 21 -89.9231 22 -89.5742 23 -89.6328 24 -89.5751 25 -89.5904 26 -89.8644 27 -89.6920 28 -89.4337 29 -89.9231 30 -89.4388 31 -89.9139 32 -89.5557 33 -89.5909 34 -89.5563 35 -89.6358 36 -89.6761 37 -89.8524 38 -89.5918 39 -89.9134 40 -89.5946 41 -89.9222 42 -90.5464 43 -76.5739 44 -76.5901 45 -76.7158 46 -76.7212 47 -76.5187 48 -76.3266 49 -76.7204 50 -76.7178 51 -76.3024 52 -76.5318 53 -76.7153 54 -76.7191 55 -76.5562 56 -76.5569 57 -76.7208 58 -76.7150 59 -39.8080 60 -40.0238 61 -40.0546 62 -39.7472 63 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-.497E+01 -.101E-03 -.117E-01 -.952E-03 0.193E+03 -.696E+03 -.191E+03 -.205E+03 0.702E+03 0.203E+03 0.120E+02 -.567E+01 -.114E+02 -.152E-01 -.179E-02 0.162E-01 -.205E+03 -.676E+03 0.210E+03 0.217E+03 0.679E+03 -.221E+03 -.122E+02 -.283E+01 0.115E+02 0.140E-01 0.871E-04 -.137E-01 ----------------------------------------------------------------------------------------------- -.749E+02 0.400E+00 0.351E+00 -.284E-13 -.159E-11 0.568E-13 0.749E+02 -.319E+00 -.363E+00 -.249E-03 -.109E+00 0.456E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49806 7.76858 0.68731 0.002981 -0.001574 0.004223 6.49837 9.75311 4.82049 -0.003800 -0.005898 -0.005972 0.74939 7.76903 2.09516 -0.002125 -0.003958 -0.005664 0.74986 9.70086 3.44752 -0.001248 -0.013345 0.004551 6.54043 13.69244 4.71531 -0.008088 0.016153 -0.002388 0.78835 13.60205 3.34456 0.012034 0.003655 0.017313 6.51357 11.60441 0.70119 -0.006691 -0.015185 0.005589 6.47069 5.79681 4.79005 0.003584 0.001269 -0.000257 0.75838 11.60416 2.09273 0.014943 -0.002357 0.000871 0.72354 5.78006 3.40563 0.002851 0.003611 -0.000936 2.64211 16.63940 5.64904 -0.025331 -0.037393 -0.038800 6.49771 7.78442 6.11495 0.005361 -0.000710 0.004614 6.50739 9.70456 10.17698 0.002592 -0.016417 -0.010417 0.75183 7.78777 7.51198 -0.002399 -0.004887 -0.006878 0.75837 9.76010 8.80064 0.002988 -0.005660 0.012356 6.51522 13.59819 10.28469 0.004444 -0.001846 -0.015957 0.75794 13.69323 8.91600 0.001346 -0.047678 0.028703 6.51106 11.74783 6.10280 0.000315 0.002186 0.016659 6.47033 5.77785 10.21592 0.005122 0.008645 0.002083 0.75592 11.75313 7.51337 0.002144 0.015790 0.002725 0.72330 5.79740 8.83148 0.002093 0.001054 0.002681 2.66481 7.76611 0.68827 0.000978 -0.001347 0.006901 2.66908 9.74836 4.81597 0.001390 -0.001634 -0.009114 4.58141 7.76648 2.09322 0.002928 0.001520 -0.006378 4.58582 9.69936 3.44293 0.005711 -0.010094 0.001082 2.72198 13.64660 4.69050 0.004849 -0.025959 -0.006002 4.64081 13.59683 3.32885 -0.019092 0.007109 0.015298 2.67199 11.59497 0.71374 0.007087 0.004946 -0.009767 2.64032 5.79560 4.78949 0.000469 -0.002242 -0.000999 4.59973 11.59932 2.08051 -0.009215 0.006597 0.013593 4.55555 5.77822 3.40389 0.002093 0.003581 -0.001100 2.66727 7.78282 6.11383 0.001244 -0.007820 0.006376 2.67044 9.70131 10.17979 -0.000493 -0.005881 -0.005246 4.58240 7.78546 7.51325 0.000830 -0.002177 -0.006599 4.58878 9.75409 8.80756 -0.001049 -0.001592 0.009340 2.66528 13.58719 10.29954 -0.007599 -0.002424 -0.009539 4.57802 13.64102 8.94056 -0.012964 0.001699 0.004015 2.67453 11.73242 6.11090 -0.000608 0.021775 0.005071 2.63788 5.77649 10.21716 0.000834 0.002040 0.001626 4.59415 11.73692 7.50799 0.001107 0.007620 -0.007728 4.55414 5.79670 8.83277 0.000212 -0.003225 0.003460 4.62113 16.65821 8.03507 0.058116 -0.042478 0.022658 2.77363 15.01874 5.61335 0.010208 0.018788 0.001843 0.85236 14.93157 2.30957 -0.005756 -0.002610 -0.003829 2.55697 4.50034 5.86892 0.000509 -0.002460 0.002868 0.63945 4.47209 2.34097 0.001263 0.001336 -0.000994 2.76627 14.90750 0.50127 0.003683 0.003904 0.010192 0.85352 15.10202 8.04946 -0.142614 0.163222 -0.026310 2.55491 4.46882 0.44483 0.002047 -0.000321 -0.000346 0.64099 4.50510 7.74811 0.000678 0.000365 -0.002554 6.46086 15.08685 5.61058 -0.072297 -0.079894 -0.017893 4.70250 14.91634 2.28553 0.000841 -0.004371 -0.005640 6.38768 4.50242 5.87065 0.001263 -0.000282 0.001763 4.47185 4.46910 2.34041 0.001826 0.003499 0.000513 6.60430 14.92730 0.47973 -0.005933 0.001430 0.007282 4.53603 15.03502 8.05315 -0.017056 0.005376 0.002739 6.38795 4.47087 0.44442 0.001663 0.002911 -0.000990 4.47210 4.50496 7.74897 0.000521 -0.002979 -0.001623 0.08833 15.02144 1.65551 -0.000861 0.007784 0.002601 7.14865 4.41948 6.52260 0.001740 -0.000273 -0.000690 1.39795 4.38423 1.68852 0.001373 0.002107 0.001545 2.00288 15.02462 1.15119 0.001883 -0.006045 -0.006293 0.10619 15.73908 8.02986 0.112762 -0.117530 0.004931 7.14604 4.38570 1.09783 0.000750 0.001187 -0.001563 1.40218 4.42036 7.09680 0.001856 0.001271 0.000835 7.19940 15.72700 5.60876 0.062326 0.061621 -0.005891 3.92663 15.01719 1.64560 0.005679 0.003429 0.007102 3.31740 4.41684 6.52123 0.002246 0.001403 0.000051 5.23009 4.38269 1.68754 0.000280 0.001428 0.001388 5.83767 15.02671 1.13321 0.002410 0.008801 0.000033 3.31352 4.38255 1.09741 0.000806 0.001126 -0.001750 5.23341 4.42169 7.09748 0.001644 -0.000439 0.000396 3.50243 18.35358 6.94209 -0.004529 -0.080368 0.001130 3.58240 17.31383 6.87774 -0.044856 0.149485 0.008831 6.18076 17.02043 7.81270 -0.036345 0.000475 0.006387 2.99917 17.23001 4.20870 0.015939 -0.010540 0.019973 4.30762 17.24384 9.48810 -0.001109 -0.018615 -0.018810 1.06696 16.97357 5.80661 0.015398 0.004463 -0.001377 3.25860 20.09893 7.20536 0.013147 -0.014734 -0.016567 4.44303 20.16383 6.09639 0.016674 0.050583 -0.011335 ----------------------------------------------------------------------------------- total drift: -0.019084 -0.028755 -0.007467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4249593693 eV energy without entropy= -444.4043980986 energy(sigma->0) = -444.41810561 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.925 0.163 1.792 6 0.709 0.928 0.151 1.788 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.770 9 0.725 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.065 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.930 0.151 1.791 17 0.705 0.925 0.163 1.793 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.771 20 0.725 0.919 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.165 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.925 0.061 1.708 36 0.709 0.930 0.152 1.791 37 0.704 0.919 0.166 1.789 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.485 2.067 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.939 0.010 4.194 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.218 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.154 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.959 2.263 0.008 3.230 75 1.472 3.753 0.005 5.230 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.22 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 790.181 User time (sec): 788.461 System time (sec): 1.720 Elapsed time (sec): 790.554 Maximum memory used (kb): 1575276. Average memory used (kb): N/A Minor page faults: 173263 Major page faults: 0 Voluntary context switches: 8978