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 21:37:19 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 0.854 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 2.35 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 0.308 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 2.35 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 5 2.35 26 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 0.940 0.621 0.517- 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 0.806 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 0.562- 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) 0.847974230 0.306746900 0.063414720 0.848010890 0.385107980 0.444820370 0.097801710 0.306765070 0.193345440 0.097850370 0.383051850 0.318112900 0.853509990 0.540664070 0.435170150 0.102816980 0.537065260 0.308571310 0.850062880 0.458224690 0.064675810 0.844397640 0.228887040 0.442002600 0.098923570 0.458191340 0.193106080 0.094423510 0.228223130 0.314252590 0.344748720 0.656950750 0.521380670 0.847924340 0.307370370 0.564245220 0.849187920 0.383202090 0.939094960 0.098133710 0.307509830 0.693174830 0.098961170 0.385386810 0.812053580 0.850291050 0.536929410 0.949055430 0.098953780 0.540688590 0.822694580 0.849660070 0.463857430 0.563127100 0.844350600 0.228134600 0.942663310 0.098646950 0.464061250 0.693280800 0.094394950 0.228911110 0.814909570 0.347752500 0.306646470 0.063507090 0.348295980 0.384918000 0.444404920 0.597856940 0.306663260 0.193169070 0.598414560 0.382997960 0.317684540 0.355159670 0.538829030 0.432800070 0.605670750 0.536858810 0.307133190 0.348661060 0.457817990 0.065892490 0.344559400 0.228844110 0.441952490 0.600309150 0.458000110 0.191924880 0.594485000 0.228154200 0.314093690 0.348078250 0.307314610 0.564132220 0.348485300 0.383058950 0.939348180 0.597990890 0.307409600 0.693290000 0.598821220 0.385132880 0.812703540 0.347857150 0.536484030 0.950437760 0.597496000 0.538602390 0.824978890 0.349004550 0.463224870 0.563881800 0.344239800 0.228083700 0.942778760 0.599503200 0.463405320 0.692802290 0.594310480 0.228884650 0.815024530 0.602954800 0.657715440 0.741389630 0.361685210 0.592938860 0.517950050 0.111225760 0.589575160 0.213126950 0.333690060 0.177700220 0.541543800 0.083459350 0.176580840 0.216013960 0.360962490 0.588622850 0.046264640 0.111197760 0.596276170 0.742849570 0.333415490 0.176451410 0.041041440 0.083660900 0.177883370 0.714953360 0.843062910 0.595653070 0.517704410 0.613660300 0.588984370 0.210915820 0.833573740 0.177776620 0.541701190 0.583562710 0.176462850 0.215964320 0.861796400 0.589421300 0.044263500 0.592013920 0.593579590 0.743172290 0.833607900 0.176531540 0.041001850 0.583604270 0.177878250 0.715033890 0.011518830 0.593117130 0.152774330 0.932881460 0.174500970 0.601862540 0.182438280 0.173110280 0.155800370 0.261384300 0.593253870 0.106240140 0.013788180 0.621452120 0.740988990 0.932540190 0.173168680 0.101297570 0.182992460 0.174536130 0.654849010 0.939541520 0.621006030 0.517490970 0.512398410 0.592956600 0.151876250 0.432923430 0.174399850 0.601737640 0.682517560 0.173052030 0.155717970 0.761794960 0.593330700 0.104546160 0.432413010 0.173045620 0.101264360 0.682952220 0.174588090 0.654913190 0.457008600 0.724649320 0.640607000 0.467341700 0.683696260 0.634733830 0.806460980 0.672032480 0.720872360 0.391333420 0.680384110 0.388283750 0.562128070 0.680874470 0.875623080 0.139306010 0.670154430 0.535647770 0.425369850 0.793616810 0.664760630 0.579898430 0.796215880 0.562380320 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) 0.84797423 0.30674690 0.06341472 0.84801089 0.38510798 0.44482037 0.09780171 0.30676507 0.19334544 0.09785037 0.38305185 0.31811290 0.85350999 0.54066407 0.43517015 0.10281698 0.53706526 0.30857131 0.85006288 0.45822469 0.06467581 0.84439764 0.22888704 0.44200260 0.09892357 0.45819134 0.19310608 0.09442351 0.22822313 0.31425259 0.34474872 0.65695075 0.52138067 0.84792434 0.30737037 0.56424522 0.84918792 0.38320209 0.93909496 0.09813371 0.30750983 0.69317483 0.09896117 0.38538681 0.81205358 0.85029105 0.53692941 0.94905543 0.09895378 0.54068859 0.82269458 0.84966007 0.46385743 0.56312710 0.84435060 0.22813460 0.94266331 0.09864695 0.46406125 0.69328080 0.09439495 0.22891111 0.81490957 0.34775250 0.30664647 0.06350709 0.34829598 0.38491800 0.44440492 0.59785694 0.30666326 0.19316907 0.59841456 0.38299796 0.31768454 0.35515967 0.53882903 0.43280007 0.60567075 0.53685881 0.30713319 0.34866106 0.45781799 0.06589249 0.34455940 0.22884411 0.44195249 0.60030915 0.45800011 0.19192488 0.59448500 0.22815420 0.31409369 0.34807825 0.30731461 0.56413222 0.34848530 0.38305895 0.93934818 0.59799089 0.30740960 0.69329000 0.59882122 0.38513288 0.81270354 0.34785715 0.53648403 0.95043776 0.59749600 0.53860239 0.82497889 0.34900455 0.46322487 0.56388180 0.34423980 0.22808370 0.94277876 0.59950320 0.46340532 0.69280229 0.59431048 0.22888465 0.81502453 0.60295480 0.65771544 0.74138963 0.36168521 0.59293886 0.51795005 0.11122576 0.58957516 0.21312695 0.33369006 0.17770022 0.54154380 0.08345935 0.17658084 0.21601396 0.36096249 0.58862285 0.04626464 0.11119776 0.59627617 0.74284957 0.33341549 0.17645141 0.04104144 0.08366090 0.17788337 0.71495336 0.84306291 0.59565307 0.51770441 0.61366030 0.58898437 0.21091582 0.83357374 0.17777662 0.54170119 0.58356271 0.17646285 0.21596432 0.86179640 0.58942130 0.04426350 0.59201392 0.59357959 0.74317229 0.83360790 0.17653154 0.04100185 0.58360427 0.17787825 0.71503389 0.01151883 0.59311713 0.15277433 0.93288146 0.17450097 0.60186254 0.18243828 0.17311028 0.15580037 0.26138430 0.59325387 0.10624014 0.01378818 0.62145212 0.74098899 0.93254019 0.17316868 0.10129757 0.18299246 0.17453613 0.65484901 0.93954152 0.62100603 0.51749097 0.51239841 0.59295660 0.15187625 0.43292343 0.17439985 0.60173764 0.68251756 0.17305203 0.15571797 0.76179496 0.59333070 0.10454616 0.43241301 0.17304562 0.10126436 0.68295222 0.17458809 0.65491319 0.45700860 0.72464932 0.64060700 0.46734170 0.68369626 0.63473383 0.80646098 0.67203248 0.72087236 0.39133342 0.68038411 0.38828375 0.56212807 0.68087447 0.87562308 0.13930601 0.67015443 0.53564777 0.42536985 0.79361681 0.66476063 0.57989843 0.79621588 0.56238032 position of ions in cartesian coordinates (Angst): 6.49811132 7.76873334 0.68724181 6.49839225 9.75332172 4.82063400 0.74946428 7.76919352 2.09533480 0.74983717 9.70124776 3.44747221 6.54053240 13.69296637 4.71605206 0.78789680 13.60182219 3.34406752 6.51411686 11.60509014 0.70090857 6.47070356 5.79683895 4.79009710 0.75806121 11.60424552 2.09274080 0.72357680 5.78002464 3.40563702 2.64184392 16.63806608 5.65033788 6.49772901 7.78452346 6.11487215 6.50741195 9.70505277 10.17721625 0.75200843 7.78805546 7.51211586 0.75834934 9.76038343 8.80043578 6.51586535 13.59838162 10.28516045 0.75829271 13.69358737 8.91575506 6.51103008 11.74774604 6.10275480 6.47034308 5.77778251 10.21588738 0.75594144 11.75290803 7.51326428 0.72335794 5.79744855 8.83138689 2.66486218 7.76618983 0.68824285 2.66902692 9.74851025 4.81613166 4.58143752 7.76661506 2.09342344 4.58571061 9.69988293 3.44282996 2.72162407 13.64649178 4.69036689 4.64131552 13.59659359 3.32848223 2.67182457 11.59478998 0.71409405 2.64039314 5.79575170 4.78955404 4.60022905 11.59940239 2.07993983 4.55559800 5.77827890 3.40391498 2.66735844 7.78311128 6.11364754 2.67047770 9.70142758 10.17996046 4.58246399 7.78551701 7.51336399 4.58882689 9.75395235 8.80747957 2.66566413 13.58710184 10.30014112 4.57867160 13.64075185 8.94051073 2.67445677 11.73172570 6.11093368 2.63794401 5.77649340 10.21713854 4.59405297 11.73629582 7.50807855 4.55426064 5.79677842 8.83263274 4.62050293 16.65743278 8.03463218 2.77162993 15.01688816 5.61315936 0.85233412 14.93169842 2.30971217 2.55710030 4.50047131 5.86885096 0.63955734 4.47212167 2.34099945 2.76609166 14.90758002 0.50138193 0.85211955 15.10140954 8.05045393 2.55499624 4.46884370 0.44477676 0.64110184 4.50510981 7.74813545 6.46047539 15.08562878 5.61049729 4.70254024 14.91673595 2.28574958 6.38775893 4.50240623 5.87055664 4.47189940 4.46913343 2.34046149 6.60403199 14.92780173 0.47969506 4.53666187 15.03311541 8.05395133 6.38802070 4.47087309 0.44434771 4.47221788 4.50498014 7.74900817 0.08826995 15.02140306 1.65565514 7.14876392 4.41944647 6.52254083 1.39804278 4.38422557 1.68844912 2.00301403 15.02486616 1.15135202 0.10566020 15.73902068 8.03029034 7.14614873 4.38570462 1.09778810 1.40228952 4.42033694 7.09676898 7.19980062 15.72772292 5.60818419 3.92656026 15.01733744 1.64592241 3.31753554 4.41688548 6.52118726 5.23020031 4.38275032 1.68755613 5.83771096 15.02681197 1.13299392 3.31362414 4.38258798 1.09742820 5.23353116 4.42165288 7.09746452 3.50210260 18.35261361 6.94242462 3.58128618 17.31542822 6.87877555 6.17999114 17.02002899 7.81228119 2.99882713 17.23154405 4.20793195 4.30764361 17.24396300 9.48935498 1.06751589 16.97246513 5.80495415 3.25965170 20.09929805 7.20418379 4.44381966 20.16512262 6.09466175 -------------------------------------------------------------------------------------------------------- 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 2357 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) : 0.2088149E+04 (-0.1160624E+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 = 21732.23250700 -Hartree energ DENC = -35916.24282597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68420381 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00363501 eigenvalues EBANDS = -537.61543710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.14943565 eV energy without entropy = 2088.14580064 energy(sigma->0) = 2088.14822398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229417E+04 (-0.2141990E+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 = 21732.23250700 -Hartree energ DENC = -35916.24282597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68420381 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660042 eigenvalues EBANDS = -2767.03586141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26802325 eV energy without entropy = -141.27462367 energy(sigma->0) = -141.27022339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3204728E+03 (-0.3168395E+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 = 21732.23250700 -Hartree energ DENC = -35916.24282597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68420381 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00294444 eigenvalues EBANDS = -3087.49915020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.74085690 eV energy without entropy = -461.73791246 energy(sigma->0) = -461.73987542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1355220E+02 (-0.1332308E+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 = 21732.23250700 -Hartree energ DENC = -35916.24282597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68420381 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00393000 eigenvalues EBANDS = -3101.05036856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.29306082 eV energy without entropy = -475.28913083 energy(sigma->0) = -475.29175082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5401326E+00 (-0.5397818E+00) number of electron 325.9999823 magnetization augmentation part 12.3739600 magnetization Broyden mixing: rms(total) = 0.43500E+01 rms(broyden)= 0.43469E+01 rms(prec ) = 0.45590E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -35916.24282597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68420381 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00656518 eigenvalues EBANDS = -3101.58786596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.83319341 eV energy without entropy = -475.82662823 energy(sigma->0) = -475.83100502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1704742E+02 (-0.2409401E+02) number of electron 325.9999829 magnetization augmentation part 7.8870113 magnetization Broyden mixing: rms(total) = 0.41085E+01 rms(broyden)= 0.41065E+01 rms(prec ) = 0.45006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5404 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36299.77502315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15473942 PAW double counting = 19957.44435979 -19289.13481755 entropy T*S EENTRO = 0.05126460 eigenvalues EBANDS = -2721.64067637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.78577206 eV energy without entropy = -458.83703666 energy(sigma->0) = -458.80286026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.8831365E+01 (-0.4153857E+01) number of electron 325.9999860 magnetization augmentation part 9.4038274 magnetization Broyden mixing: rms(total) = 0.19860E+01 rms(broyden)= 0.19836E+01 rms(prec ) = 0.20832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7726 1.1537 0.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36341.51541620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52405918 PAW double counting = 23604.53014057 -22934.14647477 entropy T*S EENTRO = -0.02949269 eigenvalues EBANDS = -2671.43160478 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.95440748 eV energy without entropy = -449.92491479 energy(sigma->0) = -449.94457659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4504368E+01 (-0.8293473E+00) number of electron 325.9999857 magnetization augmentation part 9.5213552 magnetization Broyden mixing: rms(total) = 0.11436E+01 rms(broyden)= 0.11434E+01 rms(prec ) = 0.12457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 0.4303 0.9313 2.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36384.52572596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06154074 PAW double counting = 29037.20809759 -28367.56574113 entropy T*S EENTRO = -0.00846217 eigenvalues EBANDS = -2627.73412967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45003939 eV energy without entropy = -445.44157722 energy(sigma->0) = -445.44721866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.1201095E+01 (-0.2641142E+01) number of electron 325.9999852 magnetization augmentation part 8.8877666 magnetization Broyden mixing: rms(total) = 0.10093E+01 rms(broyden)= 0.10015E+01 rms(prec ) = 0.10494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 2.0074 0.9618 0.4012 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36419.99473854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54687581 PAW double counting = 34722.83992418 -34054.30355360 entropy T*S EENTRO = 0.02738472 eigenvalues EBANDS = -2598.88140773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.65113395 eV energy without entropy = -446.67851867 energy(sigma->0) = -446.66026219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.5330798E+00 (-0.1502500E+00) number of electron 325.9999852 magnetization augmentation part 8.8506665 magnetization Broyden mixing: rms(total) = 0.91033E+00 rms(broyden)= 0.91007E+00 rms(prec ) = 0.95807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 1.7643 0.9737 0.4396 0.8394 0.8394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36420.04545256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68348039 PAW double counting = 34860.89083802 -34192.15948618 entropy T*S EENTRO = 0.02874071 eigenvalues EBANDS = -2598.63055574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11805416 eV energy without entropy = -446.14679487 energy(sigma->0) = -446.12763439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1198105E+01 (-0.1810849E+00) number of electron 325.9999852 magnetization augmentation part 8.9645342 magnetization Broyden mixing: rms(total) = 0.57696E+00 rms(broyden)= 0.57667E+00 rms(prec ) = 0.61516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 1.6819 1.6819 1.3164 0.8838 0.4482 0.5401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36413.65898647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78958051 PAW double counting = 33968.24421258 -33298.74855431 entropy T*S EENTRO = 0.00327800 eigenvalues EBANDS = -2603.66386083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.91994932 eV energy without entropy = -444.92322732 energy(sigma->0) = -444.92104198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1639146E+00 (-0.5742623E+00) number of electron 325.9999858 magnetization augmentation part 9.6723026 magnetization Broyden mixing: rms(total) = 0.11953E+01 rms(broyden)= 0.11853E+01 rms(prec ) = 0.13074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 2.3503 1.0891 1.0891 0.8338 0.8338 0.4241 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36423.25420180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81447818 PAW double counting = 33879.39331029 -33209.44881075 entropy T*S EENTRO = -0.02341728 eigenvalues EBANDS = -2594.35177458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.75603472 eV energy without entropy = -444.73261745 energy(sigma->0) = -444.74822897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.2241395E+00 (-0.9823558E+00) number of electron 325.9999854 magnetization augmentation part 9.0106418 magnetization Broyden mixing: rms(total) = 0.37813E+00 rms(broyden)= 0.35608E+00 rms(prec ) = 0.39560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 2.3731 1.1536 1.1536 0.7291 0.7291 0.5891 0.4487 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36424.25533249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94564634 PAW double counting = 34684.70043515 -34015.05434994 entropy T*S EENTRO = 0.00491038 eigenvalues EBANDS = -2593.98758584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53189520 eV energy without entropy = -444.53680558 energy(sigma->0) = -444.53353199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1397302E-01 (-0.1167066E-01) number of electron 325.9999854 magnetization augmentation part 8.9909585 magnetization Broyden mixing: rms(total) = 0.34253E+00 rms(broyden)= 0.34155E+00 rms(prec ) = 0.38238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9454 2.3462 1.1525 1.1525 0.8240 0.8240 0.7271 0.7271 0.4230 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36427.14420566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89854761 PAW double counting = 34691.34607608 -34021.69273446 entropy T*S EENTRO = 0.02049257 eigenvalues EBANDS = -2591.06047954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51792217 eV energy without entropy = -444.53841475 energy(sigma->0) = -444.52475303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1204855E+00 (-0.1986763E-02) number of electron 325.9999855 magnetization augmentation part 9.0884680 magnetization Broyden mixing: rms(total) = 0.13851E+00 rms(broyden)= 0.13759E+00 rms(prec ) = 0.15483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 2.3818 1.5702 1.5702 0.9276 0.9276 0.7663 0.7663 0.5986 0.4288 0.3222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36431.56830037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92678549 PAW double counting = 34703.07794242 -34033.40054056 entropy T*S EENTRO = -0.02753955 eigenvalues EBANDS = -2586.52016529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39743664 eV energy without entropy = -444.36989709 energy(sigma->0) = -444.38825679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5357915E-02 (-0.1209663E-02) number of electron 325.9999855 magnetization augmentation part 9.1217778 magnetization Broyden mixing: rms(total) = 0.77027E-01 rms(broyden)= 0.76323E-01 rms(prec ) = 0.84810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 2.5943 1.7830 1.7830 0.9795 0.9795 0.7817 0.7817 0.7684 0.7684 0.4280 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36436.14980119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02812142 PAW double counting = 34777.89215177 -34108.24342714 entropy T*S EENTRO = -0.02801972 eigenvalues EBANDS = -2582.01620089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40279455 eV energy without entropy = -444.37477483 energy(sigma->0) = -444.39345465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1340614E-01 (-0.9660773E-02) number of electron 325.9999856 magnetization augmentation part 9.1726198 magnetization Broyden mixing: rms(total) = 0.70575E-01 rms(broyden)= 0.68700E-01 rms(prec ) = 0.75729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 2.4737 2.1294 1.5803 1.5803 0.8287 0.8287 0.9214 0.9214 0.6434 0.6434 0.4279 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36443.22920383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20238010 PAW double counting = 34879.18172698 -34209.56588034 entropy T*S EENTRO = -0.02003638 eigenvalues EBANDS = -2575.09956844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41620069 eV energy without entropy = -444.39616431 energy(sigma->0) = -444.40952190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3814626E-02 (-0.4121453E-03) number of electron 325.9999856 magnetization augmentation part 9.1568383 magnetization Broyden mixing: rms(total) = 0.31441E-01 rms(broyden)= 0.31432E-01 rms(prec ) = 0.34633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 2.5921 1.9263 1.5621 1.5621 0.9927 0.9927 0.8245 0.8245 0.6585 0.6230 0.6230 0.4279 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36444.15342301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21870197 PAW double counting = 34882.96164835 -34213.35625681 entropy T*S EENTRO = -0.01884459 eigenvalues EBANDS = -2574.18622243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42001532 eV energy without entropy = -444.40117073 energy(sigma->0) = -444.41373379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3447560E-03 (-0.1502126E-03) number of electron 325.9999855 magnetization augmentation part 9.1502295 magnetization Broyden mixing: rms(total) = 0.16998E-01 rms(broyden)= 0.16954E-01 rms(prec ) = 0.19051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.4365 2.2649 1.5808 1.5808 0.9909 0.9909 1.1264 1.1264 0.7638 0.7638 0.6369 0.6369 0.4279 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36445.02105187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24834500 PAW double counting = 34899.76929524 -34230.17547046 entropy T*S EENTRO = -0.01939123 eigenvalues EBANDS = -2573.33646797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42036007 eV energy without entropy = -444.40096885 energy(sigma->0) = -444.41389633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1129983E-02 (-0.4999038E-04) number of electron 325.9999855 magnetization augmentation part 9.1462870 magnetization Broyden mixing: rms(total) = 0.72581E-02 rms(broyden)= 0.71762E-02 rms(prec ) = 0.85256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.5222 2.1393 1.5437 1.5437 1.5269 1.5269 0.9809 0.8988 0.8988 0.7690 0.7690 0.6332 0.6332 0.4279 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36446.04389441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26748127 PAW double counting = 34902.72404185 -34233.13246942 entropy T*S EENTRO = -0.01986432 eigenvalues EBANDS = -2572.33116624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42149006 eV energy without entropy = -444.40162574 energy(sigma->0) = -444.41486862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.9638066E-03 (-0.2386224E-04) number of electron 325.9999855 magnetization augmentation part 9.1447637 magnetization Broyden mixing: rms(total) = 0.57222E-02 rms(broyden)= 0.56968E-02 rms(prec ) = 0.64965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 3.2585 2.5599 1.8530 1.8530 1.1994 1.1994 0.8822 0.8822 0.9941 0.9941 0.7667 0.7667 0.6408 0.6408 0.4279 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36446.65408170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27673255 PAW double counting = 34899.28334050 -34229.69151308 entropy T*S EENTRO = -0.02016075 eigenvalues EBANDS = -2571.73115258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42245386 eV energy without entropy = -444.40229311 energy(sigma->0) = -444.41573361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1105076E-02 (-0.1955764E-04) number of electron 325.9999855 magnetization augmentation part 9.1502615 magnetization Broyden mixing: rms(total) = 0.16833E-01 rms(broyden)= 0.16792E-01 rms(prec ) = 0.18673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 3.0171 2.2995 1.7802 1.7802 1.7211 1.1357 1.1357 0.9867 0.9867 0.7704 0.7704 0.8634 0.8634 0.6370 0.6370 0.3231 0.4279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36447.54904432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28040796 PAW double counting = 34894.67651994 -34225.08580471 entropy T*S EENTRO = -0.01936941 eigenvalues EBANDS = -2570.84064961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42355894 eV energy without entropy = -444.40418953 energy(sigma->0) = -444.41710247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7942784E-04 (-0.2055566E-04) number of electron 325.9999855 magnetization augmentation part 9.1439875 magnetization Broyden mixing: rms(total) = 0.28727E-02 rms(broyden)= 0.24895E-02 rms(prec ) = 0.27937E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 3.0018 2.1730 1.7347 1.7347 1.4292 1.2714 1.2714 0.9577 0.9577 0.8941 0.8941 0.7524 0.7524 0.7944 0.3231 0.4279 0.6348 0.6348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36447.66235111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28576541 PAW double counting = 34897.79703706 -34228.21033601 entropy T*S EENTRO = -0.02051797 eigenvalues EBANDS = -2570.72745810 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42347951 eV energy without entropy = -444.40296154 energy(sigma->0) = -444.41664019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.3504148E-03 (-0.5070662E-05) number of electron 325.9999855 magnetization augmentation part 9.1438486 magnetization Broyden mixing: rms(total) = 0.23876E-02 rms(broyden)= 0.23808E-02 rms(prec ) = 0.26859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 2.8973 2.5722 2.5722 1.7010 1.7010 1.0290 1.0290 1.1646 1.1646 1.0526 0.9513 0.9513 0.7716 0.7716 0.3231 0.4279 0.8417 0.6356 0.6356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36447.85131528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28877556 PAW double counting = 34899.83560119 -34230.24972059 entropy T*S EENTRO = -0.02046468 eigenvalues EBANDS = -2570.54108735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42382993 eV energy without entropy = -444.40336525 energy(sigma->0) = -444.41700837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4699712E-03 (-0.1027326E-04) number of electron 325.9999855 magnetization augmentation part 9.1408581 magnetization Broyden mixing: rms(total) = 0.43665E-02 rms(broyden)= 0.43285E-02 rms(prec ) = 0.47758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 3.3135 2.6003 2.2437 2.2437 1.6308 1.6308 1.0167 1.0167 1.1370 1.1370 0.9146 0.9146 0.9388 0.7623 0.7623 0.3231 0.4279 0.6350 0.6350 0.6978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36448.37802457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29666781 PAW double counting = 34904.52667586 -34234.94267290 entropy T*S EENTRO = -0.02091600 eigenvalues EBANDS = -2570.02041132 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42429990 eV energy without entropy = -444.40338390 energy(sigma->0) = -444.41732790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.1906390E-03 (-0.3029626E-05) number of electron 325.9999855 magnetization augmentation part 9.1432352 magnetization Broyden mixing: rms(total) = 0.12482E-02 rms(broyden)= 0.11822E-02 rms(prec ) = 0.13531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 5.2815 2.7414 2.2453 1.8034 1.8034 1.3733 1.3733 1.0495 1.0495 0.9406 0.9406 1.0376 1.0376 1.0379 0.7644 0.7644 0.3231 0.4279 0.6342 0.6342 0.6959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36448.61577646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29296835 PAW double counting = 34901.01615003 -34231.43044047 entropy T*S EENTRO = -0.02049740 eigenvalues EBANDS = -2569.78127580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42449054 eV energy without entropy = -444.40399314 energy(sigma->0) = -444.41765807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.1005224E-03 (-0.2614879E-05) number of electron 325.9999855 magnetization augmentation part 9.1429502 magnetization Broyden mixing: rms(total) = 0.75212E-03 rms(broyden)= 0.74836E-03 rms(prec ) = 0.80142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 5.4975 2.7568 1.8142 1.8142 1.8076 1.7492 1.3361 1.3361 1.0478 1.0478 0.9391 0.9391 0.9366 0.9366 0.7654 0.7654 0.3231 0.4279 0.6339 0.6339 0.6490 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36448.82968514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29473836 PAW double counting = 34900.69206639 -34231.10639809 entropy T*S EENTRO = -0.02059490 eigenvalues EBANDS = -2569.56909889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42459106 eV energy without entropy = -444.40399616 energy(sigma->0) = -444.41772609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1739684E-04 (-0.4155609E-06) number of electron 325.9999855 magnetization augmentation part 9.1431881 magnetization Broyden mixing: rms(total) = 0.53251E-03 rms(broyden)= 0.53027E-03 rms(prec ) = 0.58288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 5.7455 2.6684 2.3123 2.3123 1.5967 1.5967 1.5702 1.0332 1.0332 1.1005 1.1005 0.9355 0.9355 0.9866 0.9438 0.9438 0.7651 0.7651 0.3231 0.4279 0.6346 0.6346 0.6783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36448.85449719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29428899 PAW double counting = 34900.00020673 -34230.41406649 entropy T*S EENTRO = -0.02054683 eigenvalues EBANDS = -2569.54437488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42460846 eV energy without entropy = -444.40406163 energy(sigma->0) = -444.41775951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2527474E-04 (-0.6768296E-06) number of electron 325.9999855 magnetization augmentation part 9.1439592 magnetization Broyden mixing: rms(total) = 0.19089E-02 rms(broyden)= 0.19017E-02 rms(prec ) = 0.21181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 6.1646 2.7314 2.3393 2.3393 1.9437 1.6616 1.6616 1.0208 1.0208 1.1370 1.1370 0.9410 0.9410 0.3231 0.4279 1.0469 0.7652 0.7652 0.9312 0.9312 0.6341 0.6341 0.7482 0.7482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36448.87271978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29294880 PAW double counting = 34898.59151463 -34229.00410064 entropy T*S EENTRO = -0.02042269 eigenvalues EBANDS = -2569.52623526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42463373 eV energy without entropy = -444.40421104 energy(sigma->0) = -444.41782617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.8922907E-05 (-0.1846945E-06) number of electron 325.9999855 magnetization augmentation part 9.1439592 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.23250700 -Hartree energ DENC = -36448.88777467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29315961 PAW double counting = 34898.52207137 -34228.93468005 entropy T*S EENTRO = -0.02052751 eigenvalues EBANDS = -2569.51127263 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42464265 eV energy without entropy = -444.40411515 energy(sigma->0) = -444.41780015 -------------------------------------------------------------------------------------------------------- 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 -89.5763 2 -89.6250 3 -89.5761 4 -89.5912 5 -89.7162 6 -89.7367 7 -89.4521 8 -89.9219 9 -89.4577 10 -89.9140 11 -90.5782 12 -89.5522 13 -89.5924 14 -89.5535 15 -89.6279 16 -89.7148 17 -89.7165 18 -89.5645 19 -89.9141 20 -89.5665 21 -89.9223 22 -89.5731 23 -89.6317 24 -89.5741 25 -89.5897 26 -89.8643 27 -89.6908 28 -89.4333 29 -89.9222 30 -89.4384 31 -89.9130 32 -89.5550 33 -89.5902 34 -89.5555 35 -89.6347 36 -89.6751 37 -89.8516 38 -89.5904 39 -89.9124 40 -89.5934 41 -89.9213 42 -90.5622 43 -76.5882 44 -76.5905 45 -76.7154 46 -76.7208 47 -76.5190 48 -76.3357 49 -76.7198 50 -76.7174 51 -76.3117 52 -76.5303 53 -76.7149 54 -76.7186 55 -76.5573 56 -76.5694 57 -76.7208 58 -76.7146 59 -39.8087 60 -40.0230 61 -40.0535 62 -39.7494 63 -40.1966 64 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-.486E+01 0.918E-04 -.103E-01 -.762E-03 0.193E+03 -.696E+03 -.191E+03 -.204E+03 0.702E+03 0.203E+03 0.120E+02 -.566E+01 -.114E+02 -.126E-01 -.141E-02 0.137E-01 -.205E+03 -.675E+03 0.210E+03 0.217E+03 0.678E+03 -.221E+03 -.122E+02 -.284E+01 0.115E+02 0.116E-01 0.216E-03 -.114E-01 ----------------------------------------------------------------------------------------------- -.752E+02 0.985E+00 0.465E+00 -.284E-13 -.205E-11 0.568E-13 0.752E+02 -.928E+00 -.475E+00 0.414E-03 -.908E-01 0.415E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49811 7.76873 0.68724 0.002831 -0.001560 0.006069 6.49839 9.75332 4.82063 -0.004233 -0.006774 -0.008908 0.74946 7.76919 2.09533 -0.003501 -0.003038 -0.007847 0.74984 9.70125 3.44747 -0.001932 -0.017166 0.007536 6.54053 13.69297 4.71605 -0.005534 -0.031674 -0.034768 0.78790 13.60182 3.34407 0.015587 0.005327 0.026454 6.51412 11.60509 0.70091 -0.009698 -0.021545 0.007618 6.47070 5.79684 4.79010 0.004086 0.002071 -0.002108 0.75806 11.60425 2.09274 0.017085 -0.003169 0.000141 0.72358 5.78002 3.40564 0.004149 0.005837 0.001409 2.64184 16.63807 5.65034 0.011295 0.001496 -0.133540 6.49773 7.78452 6.11487 0.006570 -0.000711 0.007009 6.50741 9.70505 10.17722 0.004895 -0.019739 -0.013090 0.75201 7.78806 7.51212 -0.004168 -0.007259 -0.010191 0.75835 9.76038 8.80044 0.003194 -0.007937 0.018649 6.51587 13.59838 10.28516 0.001428 -0.001764 -0.026120 0.75829 13.69359 8.91576 -0.001339 -0.084846 0.054762 6.51103 11.74775 6.10275 -0.000124 0.003899 0.018519 6.47034 5.77778 10.21589 0.006059 0.011774 0.000642 0.75594 11.75291 7.51326 0.001350 0.018804 0.004473 0.72336 5.79745 8.83139 0.002321 0.001973 0.004691 2.66486 7.76619 0.68824 0.000785 -0.002363 0.008676 2.66903 9.74851 4.81613 0.001696 -0.003728 -0.015129 4.58144 7.76662 2.09342 0.003235 0.003257 -0.006785 4.58571 9.69988 3.44283 0.007264 -0.011132 0.001833 2.72162 13.64649 4.69037 0.007524 -0.070802 -0.033901 4.64132 13.59659 3.32848 -0.023037 0.009200 0.022315 2.67182 11.59479 0.71409 0.008781 0.007433 -0.011122 2.64039 5.79575 4.78955 0.001712 -0.001481 -0.003297 4.60023 11.59940 2.07994 -0.010094 0.006043 0.015262 4.55560 5.77828 3.40391 0.001658 0.003768 -0.000444 2.66736 7.78311 6.11365 0.001145 -0.010858 0.009859 2.67048 9.70143 10.17996 -0.001568 -0.006574 -0.009179 4.58246 7.78552 7.51336 0.000648 -0.003113 -0.010058 4.58883 9.75395 8.80748 -0.001051 -0.001516 0.014661 2.66566 13.58710 10.30014 -0.007900 -0.006654 -0.019359 4.57867 13.64075 8.94051 -0.016360 -0.044831 0.036730 2.67446 11.73173 6.11093 -0.000909 0.030125 0.004177 2.63794 5.77649 10.21714 0.001037 0.003364 0.000416 4.59405 11.73630 7.50808 0.002503 0.012753 -0.008723 4.55426 5.79678 8.83263 -0.001358 -0.003242 0.004768 4.62050 16.65743 8.03463 0.051409 -0.037730 0.083168 2.77163 15.01689 5.61316 0.021021 0.084325 0.033296 0.85233 14.93170 2.30971 -0.008939 -0.002040 -0.007055 2.55710 4.50047 5.86885 0.001319 -0.004128 0.005381 0.63956 4.47212 2.34100 0.002460 0.000180 -0.003743 2.76609 14.90758 0.50138 0.009660 0.006576 0.009873 0.85212 15.10141 8.05045 -0.129142 0.193041 -0.050302 2.55500 4.46884 0.44478 0.003442 -0.001026 0.001761 0.64110 4.50511 7.74814 0.001346 -0.000090 -0.004771 6.46048 15.08563 5.61050 -0.006239 0.022158 0.009508 4.70254 14.91674 2.28575 0.000624 -0.007293 -0.005271 6.38776 4.50241 5.87056 0.002368 -0.001148 0.004285 4.47190 4.46913 2.34046 0.003669 0.003678 -0.001445 6.60403 14.92780 0.47970 0.005450 0.000824 0.001375 4.53666 15.03312 8.05395 -0.022833 0.092924 -0.033504 6.38802 4.47087 0.44435 0.002919 0.001996 0.001484 4.47222 4.50498 7.74901 0.001682 -0.004092 -0.004263 0.08827 15.02140 1.65566 0.000114 0.010138 0.002545 7.14876 4.41945 6.52254 0.000466 -0.000066 -0.001722 1.39804 4.38423 1.68845 -0.000014 0.002584 0.002961 2.00301 15.02487 1.15135 -0.002770 -0.005729 -0.003485 0.10566 15.73902 8.03029 0.103949 -0.111732 0.006029 7.14615 4.38570 1.09779 -0.000672 0.001409 -0.002672 1.40229 4.42034 7.09677 0.000952 0.001601 0.001699 7.19980 15.72772 5.60818 -0.003744 0.006420 -0.004506 3.92656 15.01734 1.64592 0.006947 0.004464 0.007552 3.31754 4.41689 6.52119 0.001213 0.001645 -0.000759 5.23020 4.38275 1.68756 -0.001666 0.001576 0.002864 5.83771 15.02681 1.13299 -0.007222 0.011710 0.007940 3.31362 4.38259 1.09743 -0.000697 0.001405 -0.003038 5.23353 4.42165 7.09746 0.000417 -0.000277 0.001337 3.50210 18.35261 6.94242 -0.012297 0.012817 0.005657 3.58129 17.31543 6.87878 -0.039036 0.017316 -0.004310 6.17999 17.02003 7.81228 -0.037341 -0.002441 0.003359 2.99883 17.23154 4.20793 0.004228 -0.053005 0.101989 4.30764 17.24396 9.48935 0.007724 -0.043959 -0.069771 1.06752 16.97247 5.80495 -0.015808 0.007249 0.011557 3.25965 20.09930 7.20418 0.015335 -0.013880 -0.018553 4.44382 20.16512 6.09466 0.013675 0.048950 -0.008547 ----------------------------------------------------------------------------------- total drift: -0.016112 -0.033679 -0.005832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4246426541 eV energy without entropy= -444.4041151480 energy(sigma->0) = -444.41780015 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.163 1.794 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 1.726 10 0.706 0.917 0.148 1.771 11 0.627 0.953 0.482 2.062 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 0.926 0.164 1.794 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 1.700 21 0.706 0.915 0.148 1.770 22 0.724 0.925 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 1.788 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 1.726 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 0.920 0.166 1.790 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 0.953 0.483 2.064 43 1.236 2.976 0.005 4.217 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 2.936 0.009 4.192 48 1.245 2.940 0.010 4.195 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 4.190 56 1.235 2.978 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 0.153 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 0.145 0.004 0.000 0.149 74 0.959 2.264 0.008 3.231 75 1.472 3.753 0.005 5.230 76 1.474 3.749 0.006 5.229 77 1.474 3.749 0.006 5.229 78 1.472 3.755 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): 788.139 User time (sec): 786.343 System time (sec): 1.796 Elapsed time (sec): 788.200 Maximum memory used (kb): 1574580. Average memory used (kb): N/A Minor page faults: 180562 Major page faults: 0 Voluntary context switches: 8809