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 16:58:53 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 27 2.35 6 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 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 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 28 2.36 6 2.36 7 2.37 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 1.59 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 14 2.37 34 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- 33 2.36 14 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 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- 18 2.37 15 2.38 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 0.063- 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 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 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 0.344 0.229 0.442- 45 1.69 10 2.36 31 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- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.347 0.537 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 0.464 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 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.364 0.593 0.518- 11 1.63 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 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 0.113 0.596 0.742- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 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 1.62 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 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 0.015 0.622 0.740- 48 0.98 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 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 0.458 0.725 0.640- 74 1.04 74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69 75 0.808 0.672 0.722- 42 1.61 76 0.391 0.680 0.388- 11 1.59 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.537- 11 1.62 79 0.423 0.793 0.667- 80 1.62 80 0.578 0.795 0.565- 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) 0.847842270 0.306662010 0.063443220 0.848049100 0.385036820 0.444751810 0.097698220 0.306688970 0.193185080 0.097977630 0.382932300 0.318090440 0.853424860 0.540683260 0.434863730 0.103377600 0.537189000 0.308905270 0.849379570 0.458048120 0.064876890 0.844270560 0.228857320 0.441958810 0.099154320 0.458202540 0.193117300 0.094301050 0.228207530 0.314235270 0.345413230 0.657249810 0.521061650 0.847748700 0.307311750 0.564260990 0.849064730 0.383031820 0.938968930 0.097854420 0.307389970 0.693073850 0.098943360 0.385303390 0.812101720 0.849539030 0.536864230 0.948663150 0.098481920 0.540651330 0.822506690 0.849747460 0.463896830 0.563093270 0.844217870 0.228110650 0.942719820 0.098653900 0.464125920 0.693299600 0.094234770 0.228868340 0.815001330 0.347645670 0.306615460 0.063466780 0.348344030 0.384911940 0.444457740 0.597741310 0.306557230 0.192980620 0.598430070 0.382775790 0.317779940 0.355610060 0.539003880 0.433019270 0.605218290 0.536914250 0.307317340 0.348714370 0.457877040 0.065570470 0.344424540 0.228771970 0.441913660 0.599643490 0.457947940 0.192411300 0.594361530 0.228101380 0.314042400 0.347938460 0.307225680 0.564251270 0.348468040 0.383021860 0.939229360 0.597850190 0.307403770 0.693276670 0.598739170 0.385224790 0.812628460 0.347173350 0.536545430 0.950006240 0.596625120 0.538909370 0.824615000 0.349071440 0.463475070 0.563864240 0.344076490 0.228060870 0.942806670 0.599574200 0.463639170 0.692682950 0.594139680 0.228861970 0.815132000 0.604463770 0.657974890 0.741076640 0.363876220 0.593331630 0.518021260 0.111415980 0.589541080 0.212969260 0.333439020 0.177639110 0.541582260 0.083243720 0.176554070 0.216017320 0.360944950 0.588577340 0.046096720 0.112965440 0.596280070 0.742147880 0.333198140 0.176436480 0.041092230 0.083434600 0.177862240 0.714963210 0.842792680 0.595737550 0.517417640 0.613558230 0.588828810 0.210556350 0.833384270 0.177781910 0.541777270 0.583410040 0.176413260 0.215915200 0.861906570 0.589170990 0.044397310 0.591594350 0.593966800 0.742765250 0.833439050 0.176508790 0.041066690 0.583367360 0.177883470 0.715027380 0.011695530 0.593048070 0.152646970 0.932672940 0.174519160 0.601953160 0.182249900 0.173098030 0.155848620 0.261345890 0.593140780 0.106034010 0.015394020 0.621521500 0.740289100 0.932347620 0.173161750 0.101372780 0.182775660 0.174534860 0.654871910 0.939857700 0.620852450 0.518247910 0.512446590 0.592831320 0.151458000 0.432651590 0.174368830 0.601797630 0.682340370 0.173010380 0.155659620 0.761962770 0.593211160 0.104715140 0.432224350 0.173018870 0.101267790 0.682720780 0.174608230 0.654917620 0.458137490 0.724809330 0.640068230 0.469121310 0.684037390 0.633860740 0.807601280 0.672222080 0.721567710 0.391165610 0.680092670 0.387779200 0.562093440 0.681128890 0.874736620 0.140243470 0.670686200 0.537157370 0.423138120 0.793434010 0.666531230 0.578257810 0.795453120 0.564948930 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) 0.84784227 0.30666201 0.06344322 0.84804910 0.38503682 0.44475181 0.09769822 0.30668897 0.19318508 0.09797763 0.38293230 0.31809044 0.85342486 0.54068326 0.43486373 0.10337760 0.53718900 0.30890527 0.84937957 0.45804812 0.06487689 0.84427056 0.22885732 0.44195881 0.09915432 0.45820254 0.19311730 0.09430105 0.22820753 0.31423527 0.34541323 0.65724981 0.52106165 0.84774870 0.30731175 0.56426099 0.84906473 0.38303182 0.93896893 0.09785442 0.30738997 0.69307385 0.09894336 0.38530339 0.81210172 0.84953903 0.53686423 0.94866315 0.09848192 0.54065133 0.82250669 0.84974746 0.46389683 0.56309327 0.84421787 0.22811065 0.94271982 0.09865390 0.46412592 0.69329960 0.09423477 0.22886834 0.81500133 0.34764567 0.30661546 0.06346678 0.34834403 0.38491194 0.44445774 0.59774131 0.30655723 0.19298062 0.59843007 0.38277579 0.31777994 0.35561006 0.53900388 0.43301927 0.60521829 0.53691425 0.30731734 0.34871437 0.45787704 0.06557047 0.34442454 0.22877197 0.44191366 0.59964349 0.45794794 0.19241130 0.59436153 0.22810138 0.31404240 0.34793846 0.30722568 0.56425127 0.34846804 0.38302186 0.93922936 0.59785019 0.30740377 0.69327667 0.59873917 0.38522479 0.81262846 0.34717335 0.53654543 0.95000624 0.59662512 0.53890937 0.82461500 0.34907144 0.46347507 0.56386424 0.34407649 0.22806087 0.94280667 0.59957420 0.46363917 0.69268295 0.59413968 0.22886197 0.81513200 0.60446377 0.65797489 0.74107664 0.36387622 0.59333163 0.51802126 0.11141598 0.58954108 0.21296926 0.33343902 0.17763911 0.54158226 0.08324372 0.17655407 0.21601732 0.36094495 0.58857734 0.04609672 0.11296544 0.59628007 0.74214788 0.33319814 0.17643648 0.04109223 0.08343460 0.17786224 0.71496321 0.84279268 0.59573755 0.51741764 0.61355823 0.58882881 0.21055635 0.83338427 0.17778191 0.54177727 0.58341004 0.17641326 0.21591520 0.86190657 0.58917099 0.04439731 0.59159435 0.59396680 0.74276525 0.83343905 0.17650879 0.04106669 0.58336736 0.17788347 0.71502738 0.01169553 0.59304807 0.15264697 0.93267294 0.17451916 0.60195316 0.18224990 0.17309803 0.15584862 0.26134589 0.59314078 0.10603401 0.01539402 0.62152150 0.74028910 0.93234762 0.17316175 0.10137278 0.18277566 0.17453486 0.65487191 0.93985770 0.62085245 0.51824791 0.51244659 0.59283132 0.15145800 0.43265159 0.17436883 0.60179763 0.68234037 0.17301038 0.15565962 0.76196277 0.59321116 0.10471514 0.43222435 0.17301887 0.10126779 0.68272078 0.17460823 0.65491762 0.45813749 0.72480933 0.64006823 0.46912131 0.68403739 0.63386074 0.80760128 0.67222208 0.72156771 0.39116561 0.68009267 0.38777920 0.56209344 0.68112889 0.87473662 0.14024347 0.67068620 0.53715737 0.42313812 0.79343401 0.66653123 0.57825781 0.79545312 0.56494893 position of ions in cartesian coordinates (Angst): 6.49710010 7.76658340 0.68755067 6.49868506 9.75151951 4.81989100 0.74867123 7.76726619 2.09359694 0.75081238 9.69822002 3.44722880 6.53988004 13.69345238 4.71273131 0.79219289 13.60495605 3.34768673 6.50888058 11.60061830 0.70308772 6.46972973 5.79608626 4.78962253 0.75982947 11.60452917 2.09286239 0.72263838 5.77962955 3.40544932 2.64693612 16.64564014 5.64688058 6.49638306 7.78303884 6.11504306 6.50646793 9.70074048 10.17585043 0.74986821 7.78501986 7.51102151 0.75821286 9.75827072 8.80095749 6.51010254 13.59673086 10.28090921 0.75467680 13.69264371 8.91371885 6.51169976 11.74874390 6.10238817 6.46932596 5.77717594 10.21649980 0.75599470 11.75454588 7.51346802 0.72213047 5.79636535 8.83238131 2.66404353 7.76540446 0.68780600 2.66939514 9.74835677 4.81670409 4.58055143 7.76392972 2.09138115 4.58582947 9.69425621 3.44386383 2.72507545 13.65092007 4.69274241 4.63784828 13.59799768 3.33047792 2.67223309 11.59628549 0.71060423 2.63935969 5.79392467 4.78913323 4.59512803 11.59808112 2.08521129 4.55465184 5.77694117 3.40335914 2.66628721 7.78085902 6.11493772 2.67034544 9.70048823 10.17867277 4.58138579 7.78536936 7.51321952 4.58819813 9.75628008 8.80666590 2.66042410 13.58865687 10.29546462 4.57199796 13.64852649 8.93656715 2.67496935 11.73806232 6.11074337 2.63669255 5.77591521 10.21744101 4.59459705 11.74221835 7.50678523 4.55295178 5.79620402 8.83379742 4.63206632 16.66400366 8.03124023 2.78841986 15.02683553 5.61393108 0.85379180 14.93083530 2.30800324 2.55517655 4.49892363 5.86926776 0.63790495 4.47144369 2.34103586 2.76595725 14.90642743 0.49956214 0.86566546 15.10150831 8.04284953 2.55333067 4.46846558 0.44532718 0.63936768 4.50457466 7.74824220 6.45840459 15.08776834 5.60738949 4.70175807 14.91279621 2.28185391 6.38630700 4.50254021 5.87138114 4.47072948 4.46787751 2.33992916 6.60487624 14.92146233 0.48114519 4.53344666 15.04292197 8.04954013 6.38672678 4.47029692 0.44505040 4.47040242 4.50511234 7.74893762 0.08962402 15.01965403 1.65427490 7.14716601 4.41990715 6.52352290 1.39659921 4.38391533 1.68897202 2.00271969 15.02200202 1.14911814 0.11796591 15.74077781 8.02270545 7.14467305 4.38552911 1.09860317 1.40062816 4.42030477 7.09701716 7.20222354 15.72383332 5.61638735 3.92692946 15.01416458 1.64138973 3.31545240 4.41609986 6.52183738 5.22884249 4.38169549 1.68692377 5.83899690 15.02378448 1.13482520 3.31217842 4.38191051 1.09746537 5.23175761 4.42216295 7.09751253 3.51075340 18.35666605 6.93658583 3.59492351 17.32406775 6.86931364 6.18872937 17.02483084 7.81981688 2.99754119 17.22416298 4.20246401 4.30737824 17.25040649 9.47974818 1.07469973 16.98593284 5.82131408 3.24254973 20.09466842 7.22337224 4.43124742 20.14580481 6.12249844 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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 4213 (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) : 0.2088397E+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 = 21723.11841295 -Hartree energ DENC = -35906.94227031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69292356 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00360367 eigenvalues EBANDS = -537.56291285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.39710991 eV energy without entropy = 2088.39350624 energy(sigma->0) = 2088.39590868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229621E+04 (-0.2142149E+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 = 21723.11841295 -Hartree energ DENC = -35906.94227031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69292356 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660915 eigenvalues EBANDS = -2767.18654417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.22351594 eV energy without entropy = -141.23012508 energy(sigma->0) = -141.22571898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3206465E+03 (-0.3170996E+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 = 21723.11841295 -Hartree energ DENC = -35906.94227031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69292356 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00035941 eigenvalues EBANDS = -3087.82604620 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.86998652 eV energy without entropy = -461.86962711 energy(sigma->0) = -461.86986672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1343660E+02 (-0.1321972E+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 = 21723.11841295 -Hartree energ DENC = -35906.94227031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69292356 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00412605 eigenvalues EBANDS = -3101.25888121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.30658818 eV energy without entropy = -475.30246213 energy(sigma->0) = -475.30521283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4852719E+00 (-0.4848571E+00) number of electron 325.9999977 magnetization augmentation part 12.3787777 magnetization Broyden mixing: rms(total) = 0.43528E+01 rms(broyden)= 0.43496E+01 rms(prec ) = 0.45624E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -35906.94227031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69292356 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00428160 eigenvalues EBANDS = -3101.74399756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.79186007 eV energy without entropy = -475.78757847 energy(sigma->0) = -475.79043287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1680726E+02 (-0.2424693E+02) number of electron 325.9999927 magnetization augmentation part 7.8917113 magnetization Broyden mixing: rms(total) = 0.41087E+01 rms(broyden)= 0.41067E+01 rms(prec ) = 0.45015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5408 0.5408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36290.81057950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.17695937 PAW double counting = 19958.94196807 -19290.64151475 entropy T*S EENTRO = 0.05257359 eigenvalues EBANDS = -2721.70429625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.98460231 eV energy without entropy = -459.03717590 energy(sigma->0) = -459.00212684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.9141576E+01 (-0.4202394E+01) number of electron 325.9999994 magnetization augmentation part 9.3984264 magnetization Broyden mixing: rms(total) = 0.19761E+01 rms(broyden)= 0.19737E+01 rms(prec ) = 0.20730E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7735 1.1539 0.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36332.08673610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54928063 PAW double counting = 23610.75973649 -22940.38685967 entropy T*S EENTRO = -0.02958491 eigenvalues EBANDS = -2671.64914969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.84302611 eV energy without entropy = -449.81344120 energy(sigma->0) = -449.83316447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4458523E+01 (-0.8206409E+00) number of electron 325.9999989 magnetization augmentation part 9.5059641 magnetization Broyden mixing: rms(total) = 0.11246E+01 rms(broyden)= 0.11244E+01 rms(prec ) = 0.12216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 0.4301 0.9344 2.0045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36374.78931476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.07438409 PAW double counting = 29044.00818755 -28374.36297725 entropy T*S EENTRO = -0.01639553 eigenvalues EBANDS = -2628.29867446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38450321 eV energy without entropy = -445.36810768 energy(sigma->0) = -445.37903803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1151020E+01 (-0.2438632E+01) number of electron 325.9999943 magnetization augmentation part 8.8955261 magnetization Broyden mixing: rms(total) = 0.98750E+00 rms(broyden)= 0.97983E+00 rms(prec ) = 0.10270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 2.0061 0.9630 0.4027 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36411.08248976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51097874 PAW double counting = 34745.37003670 -34076.81810873 entropy T*S EENTRO = 0.02696874 eigenvalues EBANDS = -2598.54319565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.53552281 eV energy without entropy = -446.56249155 energy(sigma->0) = -446.54451239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.5258312E+00 (-0.1424244E+00) number of electron 325.9999944 magnetization augmentation part 8.8600476 magnetization Broyden mixing: rms(total) = 0.88923E+00 rms(broyden)= 0.88896E+00 rms(prec ) = 0.93610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 1.7554 0.9771 0.4391 0.8491 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36411.39020475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63846462 PAW double counting = 34868.64835380 -34199.90122626 entropy T*S EENTRO = 0.02931579 eigenvalues EBANDS = -2598.03468194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00969158 eV energy without entropy = -446.03900737 energy(sigma->0) = -446.01946351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1161789E+01 (-0.1893784E+00) number of electron 325.9999949 magnetization augmentation part 8.9711966 magnetization Broyden mixing: rms(total) = 0.55884E+00 rms(broyden)= 0.55857E+00 rms(prec ) = 0.59609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 1.7459 1.7459 1.2903 0.8747 0.4460 0.5718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36405.61727269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76964716 PAW double counting = 33973.97550899 -33304.47362095 entropy T*S EENTRO = 0.00325912 eigenvalues EBANDS = -2602.50571178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84790300 eV energy without entropy = -444.85116212 energy(sigma->0) = -444.84898937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2054877E+00 (-0.7551363E+00) number of electron 326.0000006 magnetization augmentation part 9.7574946 magnetization Broyden mixing: rms(total) = 0.13954E+01 rms(broyden)= 0.13844E+01 rms(prec ) = 0.15267E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 2.3522 1.0890 1.0890 0.8323 0.8323 0.4266 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36416.77906756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.85782021 PAW double counting = 33920.38230599 -33250.43801106 entropy T*S EENTRO = 0.01852156 eigenvalues EBANDS = -2592.09524704 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05339075 eV energy without entropy = -445.07191231 energy(sigma->0) = -445.05956460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6097791E+00 (-0.5958712E+00) number of electron 325.9999951 magnetization augmentation part 9.0150002 magnetization Broyden mixing: rms(total) = 0.37474E+00 rms(broyden)= 0.34621E+00 rms(prec ) = 0.38486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 2.3765 1.1412 1.1412 0.7397 0.7397 0.4475 0.5903 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36417.09988836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98875476 PAW double counting = 34713.74714449 -34044.11252114 entropy T*S EENTRO = 0.01308639 eigenvalues EBANDS = -2591.98047491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44361164 eV energy without entropy = -444.45669802 energy(sigma->0) = -444.44797377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5957886E-01 (-0.1428971E-01) number of electron 325.9999950 magnetization augmentation part 8.9934208 magnetization Broyden mixing: rms(total) = 0.33681E+00 rms(broyden)= 0.33560E+00 rms(prec ) = 0.37536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 2.3233 1.3245 1.0600 0.8286 0.8286 0.6934 0.6934 0.4227 0.3136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36419.93902498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92862204 PAW double counting = 34729.96164980 -34060.32698673 entropy T*S EENTRO = 0.01873485 eigenvalues EBANDS = -2589.14647262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50319049 eV energy without entropy = -444.52192535 energy(sigma->0) = -444.50943544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1103779E+00 (-0.1934901E-02) number of electron 325.9999957 magnetization augmentation part 9.0920682 magnetization Broyden mixing: rms(total) = 0.13032E+00 rms(broyden)= 0.12937E+00 rms(prec ) = 0.14553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 2.3832 1.4519 1.4519 0.9548 0.9548 0.8067 0.8067 0.4302 0.5384 0.3032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36423.79683675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94592295 PAW double counting = 34717.58710615 -34047.92079317 entropy T*S EENTRO = -0.02829255 eigenvalues EBANDS = -2585.18020637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39281258 eV energy without entropy = -444.36452003 energy(sigma->0) = -444.38338173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9580609E-02 (-0.1064983E-02) number of electron 325.9999958 magnetization augmentation part 9.1045113 magnetization Broyden mixing: rms(total) = 0.10861E+00 rms(broyden)= 0.10848E+00 rms(prec ) = 0.12150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 2.6057 1.7545 1.7545 0.8425 0.8425 0.9949 0.9441 0.4287 0.7067 0.7067 0.3047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36427.51035806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04894451 PAW double counting = 34792.31132230 -34122.66905359 entropy T*S EENTRO = -0.02813262 eigenvalues EBANDS = -2581.55540289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40239319 eV energy without entropy = -444.37426057 energy(sigma->0) = -444.39301565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.5921662E-02 (-0.1777398E-01) number of electron 325.9999964 magnetization augmentation part 9.1724969 magnetization Broyden mixing: rms(total) = 0.71782E-01 rms(broyden)= 0.69174E-01 rms(prec ) = 0.76276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.5502 2.0928 1.4911 1.4911 0.8533 0.8533 0.8968 0.8968 0.5746 0.5746 0.4283 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36434.85357838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21016532 PAW double counting = 34881.59893226 -34211.98101330 entropy T*S EENTRO = -0.01932636 eigenvalues EBANDS = -2574.36378155 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40831485 eV energy without entropy = -444.38898850 energy(sigma->0) = -444.40187273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7165832E-02 (-0.4420636E-03) number of electron 325.9999963 magnetization augmentation part 9.1612541 magnetization Broyden mixing: rms(total) = 0.38066E-01 rms(broyden)= 0.38057E-01 rms(prec ) = 0.42130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0556 2.6620 1.8198 1.4923 1.4923 0.9803 0.9803 0.8365 0.8365 0.6538 0.6179 0.6179 0.4286 0.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36435.95981255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23061265 PAW double counting = 34888.67910707 -34219.07459599 entropy T*S EENTRO = -0.01866549 eigenvalues EBANDS = -2573.27241352 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41548068 eV energy without entropy = -444.39681519 energy(sigma->0) = -444.40925885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4397420E-03 (-0.1613435E-03) number of electron 325.9999962 magnetization augmentation part 9.1521888 magnetization Broyden mixing: rms(total) = 0.18722E-01 rms(broyden)= 0.18659E-01 rms(prec ) = 0.20996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 2.5179 1.9296 1.9296 1.2602 1.1332 1.1332 0.9887 0.9887 0.8055 0.8055 0.4285 0.5894 0.5894 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36436.71205898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25948139 PAW double counting = 34905.12231833 -34235.52918002 entropy T*S EENTRO = -0.01953224 eigenvalues EBANDS = -2572.53635657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41504094 eV energy without entropy = -444.39550870 energy(sigma->0) = -444.40853019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1079819E-02 (-0.7174935E-04) number of electron 325.9999962 magnetization augmentation part 9.1442833 magnetization Broyden mixing: rms(total) = 0.47691E-02 rms(broyden)= 0.43600E-02 rms(prec ) = 0.52295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1446 2.6136 2.0398 1.8787 1.8787 1.2217 1.2217 0.9139 0.9139 0.9942 0.7919 0.7919 0.5880 0.5880 0.4285 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36437.72500063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27998995 PAW double counting = 34911.88885376 -34242.30051909 entropy T*S EENTRO = -0.02075168 eigenvalues EBANDS = -2571.53898023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41612076 eV energy without entropy = -444.39536908 energy(sigma->0) = -444.40920353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1103983E-02 (-0.2680405E-04) number of electron 325.9999962 magnetization augmentation part 9.1469141 magnetization Broyden mixing: rms(total) = 0.79360E-02 rms(broyden)= 0.79314E-02 rms(prec ) = 0.89530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 3.1622 2.6050 1.8536 1.8536 1.1395 1.1395 1.0451 1.0451 0.8936 0.8936 0.8112 0.8112 0.5912 0.5912 0.4285 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36438.33685260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28416665 PAW double counting = 34904.07328377 -34234.48019580 entropy T*S EENTRO = -0.02026473 eigenvalues EBANDS = -2570.93764918 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41722474 eV energy without entropy = -444.39696002 energy(sigma->0) = -444.41046983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1010377E-02 (-0.1855922E-04) number of electron 325.9999962 magnetization augmentation part 9.1478759 magnetization Broyden mixing: rms(total) = 0.96073E-02 rms(broyden)= 0.96034E-02 rms(prec ) = 0.10661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 2.9703 2.4266 1.9339 1.9339 1.2138 1.1131 1.1131 0.9871 0.9871 0.9299 0.9299 0.8135 0.8135 0.4285 0.5896 0.5896 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36439.40268166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29435694 PAW double counting = 34902.92625752 -34233.33674709 entropy T*S EENTRO = -0.02001851 eigenvalues EBANDS = -2569.87968946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41823512 eV energy without entropy = -444.39821661 energy(sigma->0) = -444.41156228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1749952E-03 (-0.1606558E-04) number of electron 325.9999961 magnetization augmentation part 9.1439866 magnetization Broyden mixing: rms(total) = 0.24002E-02 rms(broyden)= 0.22328E-02 rms(prec ) = 0.25610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 3.0059 2.4666 1.9005 1.9005 0.9828 0.9828 1.1280 1.1280 1.1966 0.9320 0.9320 0.9199 0.8190 0.8190 0.3051 0.4285 0.5902 0.5902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36439.55647506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29744149 PAW double counting = 34905.17632744 -34235.58979789 entropy T*S EENTRO = -0.02086266 eigenvalues EBANDS = -2569.72533059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41841011 eV energy without entropy = -444.39754746 energy(sigma->0) = -444.41145590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.3265584E-03 (-0.4870749E-05) number of electron 325.9999962 magnetization augmentation part 9.1443047 magnetization Broyden mixing: rms(total) = 0.18667E-02 rms(broyden)= 0.18661E-02 rms(prec ) = 0.21700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2492 3.4787 2.5940 2.2890 1.8067 1.8067 1.2094 1.2094 1.0021 1.0021 0.9819 0.9819 0.8225 0.8225 0.9509 0.8638 0.3051 0.4285 0.5902 0.5902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36439.87151734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30027374 PAW double counting = 34906.49397591 -34236.90748550 entropy T*S EENTRO = -0.02075156 eigenvalues EBANDS = -2569.41351908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41873667 eV energy without entropy = -444.39798511 energy(sigma->0) = -444.41181949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.4613865E-03 (-0.9228312E-05) number of electron 325.9999961 magnetization augmentation part 9.1427014 magnetization Broyden mixing: rms(total) = 0.23560E-02 rms(broyden)= 0.23357E-02 rms(prec ) = 0.25259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 4.1655 2.6398 2.0320 2.0320 1.5151 1.2994 1.2994 0.9844 0.9844 1.2598 0.9232 0.9232 0.8088 0.8088 0.8803 0.8803 0.3051 0.4285 0.5900 0.5900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36440.47536241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30630437 PAW double counting = 34908.62557259 -34239.04007798 entropy T*S EENTRO = -0.02103793 eigenvalues EBANDS = -2568.81488386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41919806 eV energy without entropy = -444.39816013 energy(sigma->0) = -444.41218542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9854322E-04 (-0.1494928E-05) number of electron 325.9999961 magnetization augmentation part 9.1436674 magnetization Broyden mixing: rms(total) = 0.88171E-03 rms(broyden)= 0.87240E-03 rms(prec ) = 0.94002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 5.2609 2.6902 2.5283 1.9691 1.9691 1.0598 1.0598 1.2152 1.2152 0.9864 0.9864 1.0049 1.0049 0.8146 0.8146 0.3051 0.4285 0.9390 0.5900 0.5900 0.7866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36440.61447571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30442166 PAW double counting = 34906.91485307 -34237.32853831 entropy T*S EENTRO = -0.02088835 eigenvalues EBANDS = -2568.67495611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41929660 eV energy without entropy = -444.39840825 energy(sigma->0) = -444.41233382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.5732199E-04 (-0.2292223E-05) number of electron 325.9999961 magnetization augmentation part 9.1435216 magnetization Broyden mixing: rms(total) = 0.12743E-02 rms(broyden)= 0.12707E-02 rms(prec ) = 0.13591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 5.4843 2.6913 2.3961 1.8972 1.8972 1.4033 1.1636 1.1636 1.0280 1.0280 0.9759 0.9759 0.9535 0.9535 0.8100 0.8100 0.3051 0.4285 0.5899 0.5899 0.7480 0.7480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36440.71856022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30453197 PAW double counting = 34906.19213364 -34236.60559477 entropy T*S EENTRO = -0.02099180 eigenvalues EBANDS = -2568.57115990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41935392 eV energy without entropy = -444.39836213 energy(sigma->0) = -444.41235666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1447532E-04 (-0.3276674E-06) number of electron 325.9999961 magnetization augmentation part 9.1437410 magnetization Broyden mixing: rms(total) = 0.67750E-03 rms(broyden)= 0.67635E-03 rms(prec ) = 0.71897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 6.0293 2.7853 2.7853 2.5352 1.7892 1.7892 1.0113 1.0113 1.1398 1.1398 0.9634 0.9634 1.0290 1.0290 0.8151 0.8151 0.9328 0.9328 0.3051 0.4285 0.5900 0.5900 0.7401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36440.73030517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30394166 PAW double counting = 34905.38636684 -34235.79918213 entropy T*S EENTRO = -0.02094358 eigenvalues EBANDS = -2568.55953317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41936840 eV energy without entropy = -444.39842482 energy(sigma->0) = -444.41238721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.3091151E-04 (-0.1067762E-05) number of electron 325.9999962 magnetization augmentation part 9.1445203 magnetization Broyden mixing: rms(total) = 0.14921E-02 rms(broyden)= 0.14821E-02 rms(prec ) = 0.16438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 6.2576 2.7336 2.6998 2.6998 1.8112 1.8112 1.0237 1.0237 1.1174 1.1174 0.9733 0.9733 1.1402 1.1402 0.3051 0.4285 0.8131 0.8131 0.5900 0.5900 0.8465 0.8465 0.8042 0.8042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36440.76418892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30257466 PAW double counting = 34904.02281147 -34234.43418619 entropy T*S EENTRO = -0.02079261 eigenvalues EBANDS = -2568.52590489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41939931 eV energy without entropy = -444.39860670 energy(sigma->0) = -444.41246844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5078360E-05 (-0.1768267E-06) number of electron 325.9999962 magnetization augmentation part 9.1445203 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.11841295 -Hartree energ DENC = -36440.77493859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30276747 PAW double counting = 34904.11587300 -34234.52742834 entropy T*S EENTRO = -0.02084597 eigenvalues EBANDS = -2568.51511910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41940439 eV energy without entropy = -444.39855842 energy(sigma->0) = -444.41245573 -------------------------------------------------------------------------------------------------------- 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 -89.5740 2 -89.6238 3 -89.5750 4 -89.5875 5 -89.7156 6 -89.7383 7 -89.4508 8 -89.9193 9 -89.4557 10 -89.9118 11 -90.5419 12 -89.5484 13 -89.5886 14 -89.5501 15 -89.6282 16 -89.7165 17 -89.7154 18 -89.5625 19 -89.9101 20 -89.5665 21 -89.9195 22 -89.5725 23 -89.6316 24 -89.5733 25 -89.5869 26 -89.8657 27 -89.6906 28 -89.4295 29 -89.9213 30 -89.4349 31 -89.9112 32 -89.5515 33 -89.5874 34 -89.5527 35 -89.6345 36 -89.6729 37 -89.8511 38 -89.5933 39 -89.9105 40 -89.5923 41 -89.9196 42 -90.5301 43 -76.5581 44 -76.5840 45 -76.7133 46 -76.7182 47 -76.5166 48 -76.3230 49 -76.7182 50 -76.7145 51 -76.3096 52 -76.5311 53 -76.7114 54 -76.7153 55 -76.5467 56 -76.5558 57 -76.7169 58 -76.7120 59 -39.8038 60 -40.0194 61 -40.0529 62 -39.7484 63 -40.1648 64 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-.554E+01 -.144E-03 -.117E-01 -.115E-02 0.195E+03 -.700E+03 -.192E+03 -.208E+03 0.706E+03 0.204E+03 0.122E+02 -.561E+01 -.115E+02 -.172E-01 -.194E-02 0.176E-01 -.207E+03 -.680E+03 0.210E+03 0.220E+03 0.682E+03 -.221E+03 -.124E+02 -.278E+01 0.115E+02 0.169E-01 -.363E-04 -.164E-01 ----------------------------------------------------------------------------------------------- -.742E+02 -.548E-01 0.559E+00 -.114E-12 -.205E-11 -.142E-12 0.742E+02 0.137E+00 -.589E+00 0.112E-02 -.118E+00 0.298E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49710 7.76658 0.68755 0.000996 0.001724 -0.002922 6.49869 9.75152 4.81989 0.001096 0.003887 0.006195 0.74867 7.76727 2.09360 0.001427 0.003312 0.005428 0.75081 9.69822 3.44723 -0.001357 0.008598 -0.002809 6.53988 13.69345 4.71273 0.005884 -0.008242 0.004070 0.79219 13.60496 3.34769 -0.022551 -0.012107 -0.018001 6.50888 11.60062 0.70309 0.009040 0.011703 -0.008004 6.46973 5.79609 4.78962 0.000579 -0.001051 0.002842 0.75983 11.60453 2.09286 -0.005241 0.002691 0.004021 0.72264 5.77963 3.40545 0.000634 -0.001008 -0.001374 2.64694 16.64564 5.64688 0.029269 -0.018773 0.081762 6.49638 7.78304 6.11504 0.000475 0.002377 -0.003692 6.50647 9.70074 10.17585 0.001020 0.009372 0.006995 0.74987 7.78502 7.51102 0.003268 0.006997 0.005874 0.75821 9.75827 8.80096 0.000347 0.003820 -0.010509 6.51010 13.59673 10.28091 0.006758 -0.011334 0.013089 0.75468 13.69264 8.91372 0.007624 0.005591 -0.003426 6.51170 11.74874 6.10239 0.000614 -0.002233 -0.001493 6.46933 5.77718 10.21650 0.000482 -0.001105 0.001828 0.75599 11.75455 7.51347 -0.001133 -0.016087 -0.004425 0.72213 5.79637 8.83238 0.000599 0.000357 -0.004622 2.66404 7.76540 0.68781 0.001430 0.000774 -0.000620 2.66940 9.74836 4.81670 -0.003340 0.003466 0.008439 4.58055 7.76393 2.09138 -0.000216 0.003258 0.005983 4.58583 9.69426 3.44386 -0.000961 0.010668 -0.005056 2.72508 13.65092 4.69274 -0.006149 0.049069 0.036860 4.63785 13.59800 3.33048 0.020500 -0.009974 -0.019677 2.67223 11.59629 0.71060 -0.002868 -0.001202 0.003359 2.63936 5.79392 4.78913 0.000686 0.002525 0.004341 4.59513 11.59808 2.08521 0.010761 0.001371 -0.009657 4.55465 5.77694 3.40336 0.000727 -0.000651 -0.003318 2.66629 7.78086 6.11494 0.000764 0.007229 -0.005698 2.67035 9.70049 10.17867 -0.000538 0.000999 0.005440 4.58139 7.78537 7.51322 0.001912 0.002598 0.005163 4.58820 9.75628 8.80667 -0.000272 -0.006098 -0.005262 2.66042 13.58866 10.29546 0.012889 -0.016653 0.011364 4.57200 13.64853 8.93657 0.014342 -0.014258 0.005315 2.67497 11.73806 6.11074 -0.001261 -0.028473 0.000997 2.63669 5.77592 10.21744 0.000757 -0.000511 0.002012 4.59460 11.74222 7.50679 -0.004051 -0.014663 0.002505 4.55295 5.79620 8.83380 0.001083 0.000041 -0.005114 4.63207 16.66400 8.03124 -0.171900 0.014857 -0.070244 2.78842 15.02684 5.61393 -0.041216 -0.084797 -0.033128 0.85379 14.93084 2.30800 0.009150 0.003765 0.011083 2.55518 4.49892 5.86927 0.000880 0.002577 -0.003286 0.63790 4.47144 2.34104 0.000091 0.000550 0.003004 2.76596 14.90643 0.49956 0.004621 0.006679 -0.004282 0.86567 15.10151 8.04285 -0.236426 0.152788 0.011258 2.55333 4.46847 0.44533 0.000203 -0.000212 -0.002925 0.63937 4.50457 7.74824 0.001090 -0.000124 0.002879 6.45840 15.08777 5.60739 -0.015636 -0.006519 0.003195 4.70176 14.91280 2.28185 0.009400 0.003379 0.014608 6.38631 4.50254 5.87138 0.000222 -0.000493 -0.003379 4.47073 4.46788 2.33993 -0.000314 0.000769 0.003411 6.60488 14.92146 0.48115 0.002960 0.016343 -0.005363 4.53345 15.04292 8.04954 0.012628 -0.047546 0.012127 6.38673 4.47030 0.44505 -0.000428 -0.000380 -0.003370 4.47040 4.50511 7.74894 0.000736 0.000324 0.003605 0.08962 15.01965 1.65427 -0.009058 -0.000399 -0.000775 7.14717 4.41991 6.52352 0.003345 -0.000793 0.000194 1.39660 4.38392 1.68897 0.003608 -0.000274 -0.002489 2.00272 15.02200 1.14912 -0.009014 0.006392 0.012377 0.11797 15.74078 8.02271 0.176294 -0.160271 0.010303 7.14467 4.38553 1.09860 0.003496 -0.000235 0.000806 1.40063 4.42030 7.09702 0.002874 -0.000645 -0.001005 7.20222 15.72383 5.61639 0.007859 0.015427 -0.012974 3.92693 15.01416 1.64139 -0.010262 0.003596 -0.000690 3.31545 4.41610 6.52184 0.003714 0.001076 0.000647 5.22884 4.38170 1.68692 0.003018 0.000743 -0.000538 5.83900 15.02378 1.13483 -0.005800 -0.000019 -0.000327 3.31218 4.38191 1.09747 0.003305 0.000297 0.001571 5.23176 4.42216 7.09751 0.003415 -0.000918 -0.000978 3.51075 18.35667 6.93659 -0.015168 0.103795 0.019590 3.59492 17.32407 6.86931 0.021290 -0.131806 0.022862 6.18873 17.02483 7.81982 0.087498 0.006883 -0.024022 2.99754 17.22416 4.20246 0.008766 0.043056 -0.049753 4.30738 17.25041 9.47975 0.003206 0.003349 0.046260 1.07470 16.98593 5.82131 0.021149 -0.021654 -0.042396 3.24255 20.09467 7.22337 -0.006996 0.018623 0.003238 4.43125 20.14580 6.12250 0.041377 0.073812 -0.029294 ----------------------------------------------------------------------------------- total drift: -0.031416 -0.035317 -0.027726 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4194043900 eV energy without entropy= -444.3985584178 energy(sigma->0) = -444.41245573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.716 5 0.705 0.925 0.163 1.793 6 0.709 0.928 0.151 1.787 7 0.725 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.955 0.485 2.068 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 0.923 0.060 1.707 16 0.709 0.928 0.151 1.789 17 0.705 0.925 0.162 1.792 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.164 1.786 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 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 0.924 0.060 1.707 36 0.710 0.931 0.152 1.792 37 0.704 0.919 0.166 1.789 38 0.724 0.921 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.487 2.071 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 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.245 2.936 0.010 4.191 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.936 0.009 4.192 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 2.932 0.009 4.188 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 0.144 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 0.146 0.004 0.000 0.150 74 0.959 2.264 0.008 3.231 75 1.472 3.755 0.005 5.232 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.231 78 1.472 3.754 0.005 5.231 79 1.504 3.556 0.004 5.064 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.82 110.39 5.01 177.22 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 793.475 User time (sec): 791.715 System time (sec): 1.760 Elapsed time (sec): 793.573 Maximum memory used (kb): 1604308. Average memory used (kb): N/A Minor page faults: 178861 Major page faults: 0 Voluntary context switches: 8885