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 2024.09.28 23:05:57 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 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 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 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 H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.492- 55 1.10 56 1.10 57 1.11 12 1.87 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.606 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.65 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.566- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72 28 0.593 0.370 0.457- 14 1.73 15 1.75 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.359 0.491 0.610- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.423- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.10 56 0.529 0.544 0.460- 5 1.10 57 0.536 0.631 0.481- 5 1.11 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.751 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.532 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.212839650 0.527280150 0.322407460 0.264802780 0.397119610 0.273534200 0.134609020 0.456066890 0.223655200 0.647358350 0.638518020 0.490258420 0.550934280 0.580787620 0.491789520 0.597418850 0.775634620 0.490148520 0.266771090 0.490306140 0.280557360 0.166142600 0.535791850 0.241411590 0.358221700 0.539493580 0.356630360 0.447310320 0.475061040 0.357261430 0.372571550 0.422405270 0.481106890 0.607901650 0.574691090 0.442516370 0.645004120 0.725192820 0.445465290 0.638154130 0.422040560 0.438743470 0.573292300 0.320639370 0.368383960 0.568152640 0.366589480 0.563285490 0.279398210 0.523486440 0.182811780 0.306747290 0.510585570 0.351567430 0.190630290 0.561603880 0.147122410 0.130792080 0.596930640 0.268280380 0.605548530 0.582959000 0.332702840 0.627536790 0.499996520 0.466636710 0.640660290 0.714420400 0.334962130 0.692619610 0.766521340 0.461100260 0.392999780 0.476586710 0.398239490 0.343481780 0.460216570 0.566457840 0.469100760 0.554656080 0.363261420 0.592853510 0.369907160 0.456914970 0.603392360 0.385348060 0.650337590 0.608312370 0.257982270 0.331091600 0.201229730 0.498678770 0.380886990 0.220665790 0.578108790 0.346589070 0.253834220 0.543506160 0.152059010 0.259655120 0.374164230 0.339411610 0.296535280 0.378119100 0.246756520 0.238036260 0.380014320 0.228842530 0.108089820 0.462237530 0.173600520 0.119076230 0.438305130 0.285829230 0.157019680 0.416265680 0.200025010 0.172163460 0.584697460 0.103901440 0.102422370 0.584580230 0.294372170 0.374622840 0.559470970 0.266720070 0.357098630 0.598349910 0.417687000 0.471443280 0.422653790 0.410028090 0.449530940 0.457711290 0.260632050 0.341108770 0.373224240 0.440788190 0.412061390 0.388150030 0.520356190 0.311854760 0.476684480 0.555525470 0.359486650 0.490581180 0.610468420 0.492258420 0.569717830 0.317571060 0.475030510 0.576947700 0.423220420 0.643216330 0.640070770 0.563376060 0.681413590 0.619729840 0.477841800 0.617901030 0.625357210 0.310902250 0.550976200 0.570908980 0.563608990 0.529001590 0.543876470 0.459902940 0.536363150 0.630844370 0.480608370 0.596662190 0.826056500 0.460772560 0.599474040 0.781147300 0.563091700 0.565344620 0.751460750 0.474951870 0.648720050 0.751818150 0.297016260 0.692961600 0.801576800 0.505723550 0.649720940 0.417018150 0.342011320 0.677358100 0.401697470 0.493548190 0.531517290 0.288660930 0.401234570 0.565121080 0.363539310 0.288770740 0.530995330 0.415971820 0.569583720 0.550965580 0.297167710 0.575084540 0.609960890 0.433927640 0.665279000 0.630399600 0.356227220 0.663427280 0.632947060 0.269040770 0.286834460 0.617874770 0.220217190 0.372324490 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21283965 0.52728015 0.32240746 0.26480278 0.39711961 0.27353420 0.13460902 0.45606689 0.22365520 0.64735835 0.63851802 0.49025842 0.55093428 0.58078762 0.49178952 0.59741885 0.77563462 0.49014852 0.26677109 0.49030614 0.28055736 0.16614260 0.53579185 0.24141159 0.35822170 0.53949358 0.35663036 0.44731032 0.47506104 0.35726143 0.37257155 0.42240527 0.48110689 0.60790165 0.57469109 0.44251637 0.64500412 0.72519282 0.44546529 0.63815413 0.42204056 0.43874347 0.57329230 0.32063937 0.36838396 0.56815264 0.36658948 0.56328549 0.27939821 0.52348644 0.18281178 0.30674729 0.51058557 0.35156743 0.19063029 0.56160388 0.14712241 0.13079208 0.59693064 0.26828038 0.60554853 0.58295900 0.33270284 0.62753679 0.49999652 0.46663671 0.64066029 0.71442040 0.33496213 0.69261961 0.76652134 0.46110026 0.39299978 0.47658671 0.39823949 0.34348178 0.46021657 0.56645784 0.46910076 0.55465608 0.36326142 0.59285351 0.36990716 0.45691497 0.60339236 0.38534806 0.65033759 0.60831237 0.25798227 0.33109160 0.20122973 0.49867877 0.38088699 0.22066579 0.57810879 0.34658907 0.25383422 0.54350616 0.15205901 0.25965512 0.37416423 0.33941161 0.29653528 0.37811910 0.24675652 0.23803626 0.38001432 0.22884253 0.10808982 0.46223753 0.17360052 0.11907623 0.43830513 0.28582923 0.15701968 0.41626568 0.20002501 0.17216346 0.58469746 0.10390144 0.10242237 0.58458023 0.29437217 0.37462284 0.55947097 0.26672007 0.35709863 0.59834991 0.41768700 0.47144328 0.42265379 0.41002809 0.44953094 0.45771129 0.26063205 0.34110877 0.37322424 0.44078819 0.41206139 0.38815003 0.52035619 0.31185476 0.47668448 0.55552547 0.35948665 0.49058118 0.61046842 0.49225842 0.56971783 0.31757106 0.47503051 0.57694770 0.42322042 0.64321633 0.64007077 0.56337606 0.68141359 0.61972984 0.47784180 0.61790103 0.62535721 0.31090225 0.55097620 0.57090898 0.56360899 0.52900159 0.54387647 0.45990294 0.53636315 0.63084437 0.48060837 0.59666219 0.82605650 0.46077256 0.59947404 0.78114730 0.56309170 0.56534462 0.75146075 0.47495187 0.64872005 0.75181815 0.29701626 0.69296160 0.80157680 0.50572355 0.64972094 0.41701815 0.34201132 0.67735810 0.40169747 0.49354819 0.53151729 0.28866093 0.40123457 0.56512108 0.36353931 0.28877074 0.53099533 0.41597182 0.56958372 0.55096558 0.29716771 0.57508454 0.60996089 0.43392764 0.66527900 0.63039960 0.35622722 0.66342728 0.63294706 0.26904077 0.28683446 0.61787477 0.22021719 0.37232449 position of ions in cartesian coordinates (Angst): 6.38518950 10.54560300 4.83611190 7.94408340 7.94239220 4.10301300 4.03827060 9.12133780 3.35482800 19.42075050 12.77036040 7.35387630 16.52802840 11.61575240 7.37684280 17.92256550 15.51269240 7.35222780 8.00313270 9.80612280 4.20836040 4.98427800 10.71583700 3.62117385 10.74665100 10.78987160 5.34945540 13.41930960 9.50122080 5.35892145 11.17714650 8.44810540 7.21660335 18.23704950 11.49382180 6.63774555 19.35012360 14.50385640 6.68197935 19.14462390 8.44081120 6.58115205 17.19876900 6.41278740 5.52575940 17.04457920 7.33178960 8.44928235 8.38194630 10.46972880 2.74217670 9.20241870 10.21171140 5.27351145 5.71890870 11.23207760 2.20683615 3.92376240 11.93861280 4.02420570 18.16645590 11.65918000 4.99054260 18.82610370 9.99993040 6.99955065 19.21980870 14.28840800 5.02443195 20.77858830 15.33042680 6.91650390 11.78999340 9.53173420 5.97359235 10.30445340 9.20433140 8.49686760 14.07302280 11.09312160 5.44892130 17.78560530 7.39814320 6.85372455 18.10177080 7.70696120 9.75506385 18.24937110 5.15964540 4.96637400 6.03689190 9.97357540 5.71330485 6.61997370 11.56217580 5.19883605 7.61502660 10.87012320 2.28088515 7.78965360 7.48328460 5.09117415 8.89605840 7.56238200 3.70134780 7.14108780 7.60028640 3.43263795 3.24269460 9.24475060 2.60400780 3.57228690 8.76610260 4.28743845 4.71059040 8.32531360 3.00037515 5.16490380 11.69394920 1.55852160 3.07267110 11.69160460 4.41558255 11.23868520 11.18941940 4.00080105 10.71295890 11.96699820 6.26530500 14.14329840 8.45307580 6.15042135 13.48592820 9.15422580 3.90948075 10.23326310 7.46448480 6.61182285 12.36184170 7.76300060 7.80534285 9.35564280 9.53368960 8.33288205 10.78459950 9.81162360 9.15702630 14.76775260 11.39435660 4.76356590 14.25091530 11.53895400 6.34830630 19.29648990 12.80141540 8.45064090 20.44240770 12.39459680 7.16762700 18.53703090 12.50714420 4.66353375 16.52928600 11.41817960 8.45413485 15.87004770 10.87752940 6.89854410 16.09089450 12.61688740 7.20912555 17.89986570 16.52113000 6.91158840 17.98422120 15.62294600 8.44637550 16.96033860 15.02921500 7.12427805 19.46160150 15.03636300 4.45524390 20.78884800 16.03153600 7.58585325 19.49162820 8.34036300 5.13016980 20.32074300 8.03394940 7.40322285 15.94551870 5.77321860 6.01851855 16.95363240 7.27078620 4.33156110 15.92985990 8.31943640 8.54375580 16.52896740 5.94335420 8.62626810 18.29882670 8.67855280 9.97918500 18.91198800 7.12454440 9.95140920 18.98841180 5.38081540 4.30251690 18.53624310 4.40434380 5.58486735 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 1418 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450246E+04 (-0.4420845E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20142.52325664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07657123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01066386 eigenvalues EBANDS = -1102.22396985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.24593377 eV energy without entropy = 1450.23526991 energy(sigma->0) = 1450.24237915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217525E+04 (-0.1142807E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20142.52325664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07657123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06052438 eigenvalues EBANDS = -2319.79888589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.72087824 eV energy without entropy = 232.66035387 energy(sigma->0) = 232.70070345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5974400E+03 (-0.5941474E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20142.52325664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07657123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02179836 eigenvalues EBANDS = -2917.20020606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.71916794 eV energy without entropy = -364.74096630 energy(sigma->0) = -364.72643406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6850100E+02 (-0.6826513E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20142.52325664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07657123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940594 eigenvalues EBANDS = -2985.71881350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.22016780 eV energy without entropy = -433.25957374 energy(sigma->0) = -433.23330311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1506807E+01 (-0.1504030E+01) number of electron 184.0000120 magnetization augmentation part 8.2865991 magnetization Broyden mixing: rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20142.52325664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07657123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03969022 eigenvalues EBANDS = -2987.22590473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.72697476 eV energy without entropy = -434.76666497 energy(sigma->0) = -434.74020483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4581020E+02 (-0.1479580E+02) number of electron 184.0000099 magnetization augmentation part 6.3907173 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20570.69157005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.33309460 PAW double counting = 10124.26790011 -9978.77594042 entropy T*S EENTRO = 0.04981124 eigenvalues EBANDS = -2533.39775185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91677780 eV energy without entropy = -388.96658903 energy(sigma->0) = -388.93338154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3427200E+01 (-0.1348744E+01) number of electron 184.0000098 magnetization augmentation part 6.1004097 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.2863 1.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20713.25347779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.49349058 PAW double counting = 15018.30162738 -14873.52745808 entropy T*S EENTRO = 0.03072998 eigenvalues EBANDS = -2394.83216893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48957828 eV energy without entropy = -385.52030826 energy(sigma->0) = -385.49982161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1454046E+01 (-0.2388314E+00) number of electron 184.0000100 magnetization augmentation part 6.1957559 magnetization Broyden mixing: rms(total) = 0.43612E+00 rms(broyden)= 0.43605E+00 rms(prec ) = 0.45532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2638 1.0722 1.0722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20787.03705922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46675161 PAW double counting = 17240.29912652 -17095.73959696 entropy T*S EENTRO = 0.03338043 eigenvalues EBANDS = -2323.35581338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03553244 eV energy without entropy = -384.06891286 energy(sigma->0) = -384.04665925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5436258E+00 (-0.1537192E+00) number of electron 184.0000100 magnetization augmentation part 6.1684174 magnetization Broyden mixing: rms(total) = 0.12766E+00 rms(broyden)= 0.12753E+00 rms(prec ) = 0.14596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 2.2861 1.1202 0.9411 0.9411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20869.36493555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61255153 PAW double counting = 18925.99916191 -18781.74708085 entropy T*S EENTRO = 0.01633096 eigenvalues EBANDS = -2244.30561325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49190666 eV energy without entropy = -383.50823762 energy(sigma->0) = -383.49735032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8205792E-01 (-0.1584516E-01) number of electron 184.0000100 magnetization augmentation part 6.1593824 magnetization Broyden mixing: rms(total) = 0.99174E-01 rms(broyden)= 0.99128E-01 rms(prec ) = 0.11642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.2617 1.2142 0.9478 1.0307 1.0307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20887.36286001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08260874 PAW double counting = 18994.68942070 -18850.40782950 entropy T*S EENTRO = 0.04047627 eigenvalues EBANDS = -2226.74934352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40984874 eV energy without entropy = -383.45032502 energy(sigma->0) = -383.42334084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1838420E-01 (-0.2976179E-01) number of electron 184.0000099 magnetization augmentation part 6.1591707 magnetization Broyden mixing: rms(total) = 0.81297E-01 rms(broyden)= 0.81127E-01 rms(prec ) = 0.95570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 2.2412 1.4508 1.0171 1.0171 0.7810 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20902.35686324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33858852 PAW double counting = 18998.26300112 -18853.92811969 entropy T*S EENTRO = 0.03492680 eigenvalues EBANDS = -2212.04067663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39146454 eV energy without entropy = -383.42639134 energy(sigma->0) = -383.40310681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2313033E-01 (-0.1254057E-01) number of electron 184.0000100 magnetization augmentation part 6.1552206 magnetization Broyden mixing: rms(total) = 0.77638E-01 rms(broyden)= 0.77448E-01 rms(prec ) = 0.91658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0639 2.2635 1.3727 0.9413 0.9413 0.8098 0.8098 0.3092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20912.85709105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55686283 PAW double counting = 19006.69740263 -18862.34090747 entropy T*S EENTRO = 0.04416592 eigenvalues EBANDS = -2201.76644566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36833421 eV energy without entropy = -383.41250013 energy(sigma->0) = -383.38305618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9897983E-02 (-0.3384110E-02) number of electron 184.0000099 magnetization augmentation part 6.1535015 magnetization Broyden mixing: rms(total) = 0.50050E-01 rms(broyden)= 0.50008E-01 rms(prec ) = 0.64294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 1.9977 1.9977 1.0395 1.0395 0.8781 0.8781 0.6198 0.4500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20914.51464293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58906790 PAW double counting = 19010.06562087 -18865.70755266 entropy T*S EENTRO = 0.04473490 eigenvalues EBANDS = -2200.13334289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35843623 eV energy without entropy = -383.40317113 energy(sigma->0) = -383.37334786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3709234E-02 (-0.2328533E-02) number of electron 184.0000100 magnetization augmentation part 6.1530500 magnetization Broyden mixing: rms(total) = 0.83200E-01 rms(broyden)= 0.82942E-01 rms(prec ) = 0.96237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1293 2.4130 2.4130 1.1052 1.1052 0.8454 0.6171 0.6171 0.5240 0.5240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20928.76611684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78881047 PAW double counting = 18977.94222979 -18833.53947295 entropy T*S EENTRO = 0.04989090 eigenvalues EBANDS = -2186.12774692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35472699 eV energy without entropy = -383.40461789 energy(sigma->0) = -383.37135729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1488670E-01 (-0.8838028E-02) number of electron 184.0000100 magnetization augmentation part 6.1533449 magnetization Broyden mixing: rms(total) = 0.31839E-01 rms(broyden)= 0.31499E-01 rms(prec ) = 0.40228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 2.6254 2.6254 1.0802 1.0802 0.9180 0.8098 0.8098 0.5142 0.5142 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20943.39303106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02187225 PAW double counting = 18971.86716543 -18827.43233819 entropy T*S EENTRO = 0.04805093 eigenvalues EBANDS = -2171.74923823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33984029 eV energy without entropy = -383.38789122 energy(sigma->0) = -383.35585727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1166485E-02 (-0.8932774E-03) number of electron 184.0000099 magnetization augmentation part 6.1501133 magnetization Broyden mixing: rms(total) = 0.17940E-01 rms(broyden)= 0.17915E-01 rms(prec ) = 0.25521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 2.7547 2.7547 1.1100 1.1100 0.8332 0.8332 0.8895 0.7883 0.5235 0.5235 0.4018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20952.25509232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14815496 PAW double counting = 18963.89039879 -18819.44553484 entropy T*S EENTRO = 0.04988712 eigenvalues EBANDS = -2163.02649907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34100678 eV energy without entropy = -383.39089390 energy(sigma->0) = -383.35763582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6013410E-02 (-0.4981408E-03) number of electron 184.0000099 magnetization augmentation part 6.1483017 magnetization Broyden mixing: rms(total) = 0.15965E-01 rms(broyden)= 0.15938E-01 rms(prec ) = 0.21409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 3.2562 2.5237 1.3773 1.3773 0.8934 0.8934 0.9669 0.9669 0.7551 0.5103 0.5103 0.3972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20960.37530896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22503812 PAW double counting = 18946.49667215 -18802.04485128 entropy T*S EENTRO = 0.05113743 eigenvalues EBANDS = -2154.99738623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34702019 eV energy without entropy = -383.39815762 energy(sigma->0) = -383.36406600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1060331E-01 (-0.6765265E-03) number of electron 184.0000099 magnetization augmentation part 6.1478220 magnetization Broyden mixing: rms(total) = 0.21996E-01 rms(broyden)= 0.21940E-01 rms(prec ) = 0.24887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 3.4138 2.5239 1.2888 1.2888 0.8697 0.8697 0.9300 0.8954 0.8954 0.4981 0.4981 0.4447 0.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20968.61962601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29036538 PAW double counting = 18937.44261732 -18792.98664577 entropy T*S EENTRO = 0.04937012 eigenvalues EBANDS = -2146.83138310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35762350 eV energy without entropy = -383.40699362 energy(sigma->0) = -383.37408021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3232097E-03 (-0.1678573E-03) number of electron 184.0000099 magnetization augmentation part 6.1487574 magnetization Broyden mixing: rms(total) = 0.11155E-01 rms(broyden)= 0.11128E-01 rms(prec ) = 0.14369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1571 3.7316 2.5074 1.3704 1.3704 1.0670 1.0670 0.9124 0.9124 0.7042 0.7042 0.5084 0.5084 0.4055 0.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20969.15729437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29257381 PAW double counting = 18934.92053344 -18790.46202793 entropy T*S EENTRO = 0.05021116 eigenvalues EBANDS = -2146.29897498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35730029 eV energy without entropy = -383.40751145 energy(sigma->0) = -383.37403734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6919087E-02 (-0.1072557E-03) number of electron 184.0000099 magnetization augmentation part 6.1482423 magnetization Broyden mixing: rms(total) = 0.87507E-02 rms(broyden)= 0.87461E-02 rms(prec ) = 0.11211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 4.5857 2.4563 2.2000 1.1063 1.1063 0.8715 0.8715 1.0968 0.9339 0.9339 0.7134 0.5049 0.5049 0.3981 0.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20973.52762229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32005684 PAW double counting = 18933.67063345 -18789.21136250 entropy T*S EENTRO = 0.05019105 eigenvalues EBANDS = -2141.96379451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36421938 eV energy without entropy = -383.41441043 energy(sigma->0) = -383.38094973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8257706E-02 (-0.9612693E-04) number of electron 184.0000099 magnetization augmentation part 6.1479239 magnetization Broyden mixing: rms(total) = 0.60915E-02 rms(broyden)= 0.60854E-02 rms(prec ) = 0.74175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 5.2306 2.5603 2.2712 1.4206 1.2711 1.2711 0.8776 0.8776 1.0034 1.0034 0.7252 0.7252 0.5049 0.5049 0.3982 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20978.07269317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34123965 PAW double counting = 18932.80180082 -18788.34199268 entropy T*S EENTRO = 0.05013890 eigenvalues EBANDS = -2137.44864920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37247709 eV energy without entropy = -383.42261599 energy(sigma->0) = -383.38919005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7301318E-02 (-0.6628495E-04) number of electron 184.0000099 magnetization augmentation part 6.1483063 magnetization Broyden mixing: rms(total) = 0.32528E-02 rms(broyden)= 0.32439E-02 rms(prec ) = 0.41159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 6.1306 2.7488 2.4812 1.3181 1.3181 0.8762 0.8762 1.1216 1.1216 1.0243 1.0243 0.7265 0.7265 0.5047 0.5047 0.3983 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20980.27352128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33829118 PAW double counting = 18932.35520285 -18787.89395027 entropy T*S EENTRO = 0.05030590 eigenvalues EBANDS = -2135.25378535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37977840 eV energy without entropy = -383.43008430 energy(sigma->0) = -383.39654704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4350804E-02 (-0.2112307E-04) number of electron 184.0000099 magnetization augmentation part 6.1481133 magnetization Broyden mixing: rms(total) = 0.29056E-02 rms(broyden)= 0.29006E-02 rms(prec ) = 0.34677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 6.5020 3.0188 2.4138 1.6151 1.6151 1.0904 1.0904 1.1356 0.8746 0.8746 0.9590 0.9590 0.7260 0.7260 0.5048 0.5048 0.3982 0.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20981.40746620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33660806 PAW double counting = 18934.35147313 -18789.89010524 entropy T*S EENTRO = 0.05047790 eigenvalues EBANDS = -2134.12279543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38412921 eV energy without entropy = -383.43460711 energy(sigma->0) = -383.40095517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2548103E-02 (-0.1001920E-04) number of electron 184.0000099 magnetization augmentation part 6.1480923 magnetization Broyden mixing: rms(total) = 0.18156E-02 rms(broyden)= 0.18141E-02 rms(prec ) = 0.22315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 7.2556 3.4015 2.4038 1.8088 1.6513 1.2197 1.2197 0.8770 0.8770 0.9410 0.9410 1.0712 0.9800 0.5048 0.5048 0.7253 0.7253 0.3982 0.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20981.85045046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33330729 PAW double counting = 18935.78610227 -18791.32429224 entropy T*S EENTRO = 0.05047299 eigenvalues EBANDS = -2133.67949574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38667731 eV energy without entropy = -383.43715030 energy(sigma->0) = -383.40350164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2229572E-02 (-0.9249829E-05) number of electron 184.0000099 magnetization augmentation part 6.1480736 magnetization Broyden mixing: rms(total) = 0.15153E-02 rms(broyden)= 0.15138E-02 rms(prec ) = 0.17851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 7.6225 3.6442 2.3093 2.3093 1.4922 1.4922 1.0980 1.0980 1.1713 1.1713 0.8730 0.8730 0.5048 0.5048 0.8756 0.8756 0.7349 0.7349 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.13598920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32920338 PAW double counting = 18937.35219298 -18792.89011320 entropy T*S EENTRO = 0.05052342 eigenvalues EBANDS = -2133.39240285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38890688 eV energy without entropy = -383.43943030 energy(sigma->0) = -383.40574802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9790829E-03 (-0.6500446E-05) number of electron 184.0000099 magnetization augmentation part 6.1480168 magnetization Broyden mixing: rms(total) = 0.15070E-02 rms(broyden)= 0.14981E-02 rms(prec ) = 0.17287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 7.7946 4.0878 2.4861 2.4861 1.6124 1.6124 1.2024 1.2024 0.8779 0.8779 0.9903 0.9903 1.0193 1.0193 0.5048 0.5048 0.7261 0.7261 0.7446 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.22515221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32676343 PAW double counting = 18936.88722515 -18792.42500728 entropy T*S EENTRO = 0.05041389 eigenvalues EBANDS = -2133.30180753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38988596 eV energy without entropy = -383.44029986 energy(sigma->0) = -383.40669060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6829117E-03 (-0.3498876E-05) number of electron 184.0000099 magnetization augmentation part 6.1479804 magnetization Broyden mixing: rms(total) = 0.16058E-02 rms(broyden)= 0.16050E-02 rms(prec ) = 0.17675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5427 7.9566 4.6042 2.5594 2.5594 1.6511 1.6511 1.1801 1.1801 1.0088 1.0088 0.8730 0.8730 0.9809 0.9809 0.5048 0.5048 0.8614 0.7376 0.7376 0.6842 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.24556965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32518962 PAW double counting = 18936.78646097 -18792.32439190 entropy T*S EENTRO = 0.05047863 eigenvalues EBANDS = -2133.28041512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39056888 eV energy without entropy = -383.44104751 energy(sigma->0) = -383.40739509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2276363E-03 (-0.1203308E-05) number of electron 184.0000099 magnetization augmentation part 6.1479836 magnetization Broyden mixing: rms(total) = 0.72994E-03 rms(broyden)= 0.72577E-03 rms(prec ) = 0.81081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 8.0803 4.8322 2.5911 2.5911 1.6142 1.6142 1.1299 1.1299 0.8755 0.8755 1.0787 1.0787 1.0563 0.9060 0.9060 0.5048 0.5048 0.8100 0.8100 0.7207 0.7207 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.27822069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32508384 PAW double counting = 18937.08544485 -18792.62344661 entropy T*S EENTRO = 0.05050363 eigenvalues EBANDS = -2133.24784012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39079651 eV energy without entropy = -383.44130014 energy(sigma->0) = -383.40763106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9741059E-04 (-0.6687452E-06) number of electron 184.0000099 magnetization augmentation part 6.1479893 magnetization Broyden mixing: rms(total) = 0.36753E-03 rms(broyden)= 0.36503E-03 rms(prec ) = 0.43256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 8.2760 5.3101 2.7461 2.7461 1.8626 1.8626 1.0874 1.0874 1.2012 1.1581 1.1581 0.9414 0.9414 0.8760 0.8760 0.5048 0.5048 0.9140 0.9140 0.7279 0.7279 0.7615 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.29630140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32507928 PAW double counting = 18937.12031019 -18792.65827854 entropy T*S EENTRO = 0.05046691 eigenvalues EBANDS = -2133.22984894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39089392 eV energy without entropy = -383.44136083 energy(sigma->0) = -383.40771623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1633523E-03 (-0.5549821E-06) number of electron 184.0000099 magnetization augmentation part 6.1479858 magnetization Broyden mixing: rms(total) = 0.43170E-03 rms(broyden)= 0.43078E-03 rms(prec ) = 0.48400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5788 8.4748 5.5123 2.7598 2.7598 2.1594 1.4318 1.3272 1.3272 1.0725 1.0725 0.9819 0.9819 0.8785 0.8785 1.0569 1.0569 0.5048 0.5048 0.8401 0.8401 0.7610 0.7231 0.7231 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.33125643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32540406 PAW double counting = 18936.75444754 -18792.29248465 entropy T*S EENTRO = 0.05045754 eigenvalues EBANDS = -2133.19530390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39105728 eV energy without entropy = -383.44151481 energy(sigma->0) = -383.40787645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3761635E-04 (-0.2191040E-06) number of electron 184.0000099 magnetization augmentation part 6.1479719 magnetization Broyden mixing: rms(total) = 0.24960E-03 rms(broyden)= 0.24841E-03 rms(prec ) = 0.27759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5982 8.5265 5.7359 3.0472 2.3376 2.2043 2.2043 1.1429 1.1429 1.1569 1.1569 1.0497 1.0497 1.0388 1.0388 0.8766 0.8766 1.0482 1.0482 0.5048 0.5048 0.7326 0.7326 0.7778 0.7778 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.33995865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32542830 PAW double counting = 18936.76592666 -18792.30400686 entropy T*S EENTRO = 0.05044662 eigenvalues EBANDS = -2133.18660955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39109489 eV energy without entropy = -383.44154151 energy(sigma->0) = -383.40791043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4946288E-04 (-0.2009917E-06) number of electron 184.0000099 magnetization augmentation part 6.1479782 magnetization Broyden mixing: rms(total) = 0.17857E-03 rms(broyden)= 0.17783E-03 rms(prec ) = 0.20242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 8.6933 5.9833 3.3233 2.4945 2.4945 2.1875 1.4833 1.3485 1.0634 1.0634 1.0435 1.0435 0.8781 0.8781 1.0520 1.0520 0.5048 0.5048 1.0086 0.9784 0.9784 0.7255 0.7255 0.7979 0.7979 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.34606547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32545970 PAW double counting = 18936.89546960 -18792.43356603 entropy T*S EENTRO = 0.05046879 eigenvalues EBANDS = -2133.18058952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39114435 eV energy without entropy = -383.44161314 energy(sigma->0) = -383.40796728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2777071E-04 (-0.1373536E-06) number of electron 184.0000099 magnetization augmentation part 6.1479759 magnetization Broyden mixing: rms(total) = 0.13981E-03 rms(broyden)= 0.13941E-03 rms(prec ) = 0.15309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6427 8.8107 6.1842 3.7932 2.6170 2.6170 1.9248 1.9248 1.1572 1.1572 1.1115 1.1115 0.9523 0.9523 0.8782 0.8782 0.5048 0.5048 1.0902 1.0902 1.0305 1.0305 0.8040 0.7843 0.7843 0.7295 0.7295 0.3982 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.35014682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32532188 PAW double counting = 18936.86114206 -18792.39921677 entropy T*S EENTRO = 0.05045411 eigenvalues EBANDS = -2133.17640517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39117213 eV energy without entropy = -383.44162624 energy(sigma->0) = -383.40799016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8580648E-05 (-0.5463977E-07) number of electron 184.0000099 magnetization augmentation part 6.1479759 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.05597298 -Hartree energ DENC = -20982.35420477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32533410 PAW double counting = 18936.83582022 -18792.37387210 entropy T*S EENTRO = 0.05045343 eigenvalues EBANDS = -2133.17239017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39118071 eV energy without entropy = -383.44163414 energy(sigma->0) = -383.40799852 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5844 2 -57.4236 3 -57.9644 4 -57.6562 5 -57.5579 6 -58.0302 7 -93.0684 8 -93.5212 9 -93.0480 10 -92.7817 11 -92.7600 12 -93.1892 13 -93.5842 14 -93.1301 15 -92.8097 16 -92.7726 17 -79.3695 18 -79.7103 19 -80.4308 20 -80.2445 21 -79.5271 22 -79.8143 23 -80.5058 24 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-64.75936 -0.05580 -0.26532 -1.43232 augment 10.93825 10.19360 10.08195 -0.35747 1.46010 -0.04583 Kinetic 2746.44141 2742.35824 2722.67412 -7.25588 20.91361 3.86959 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1460004 -10.9767602 -10.8547173 0.3711703 0.0570230 0.6673326 in kB -1.8061880 -1.9540796 -1.9323535 0.0660756 0.0101512 0.1187983 external PRESSURE = -1.8975404 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.448E-12 0.199E-12 -.114E-12 -.394E+02 0.592E+02 0.314E+02 0.154E-02 -.729E-03 0.653E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38519 10.54560 4.83611 0.001132 0.002759 -0.008517 7.94408 7.94239 4.10301 0.008352 -0.000346 0.003842 4.03827 9.12134 3.35483 0.001991 -0.002923 -0.001188 19.42075 12.77036 7.35388 0.012619 0.020665 0.013582 16.52803 11.61575 7.37684 0.073191 0.153593 -0.002205 17.92257 15.51269 7.35223 -0.003002 -0.004052 0.005816 8.00313 9.80612 4.20836 0.001926 0.003022 0.009118 4.98428 10.71584 3.62117 -0.002925 -0.004576 -0.001304 10.74665 10.78987 5.34946 0.010241 -0.002629 0.001273 13.41931 9.50122 5.35892 -0.039766 -0.112100 -0.023254 11.17715 8.44811 7.21660 0.016124 -0.004675 -0.007297 18.23705 11.49382 6.63775 0.038488 0.032671 -0.028334 19.35012 14.50386 6.68198 -0.009914 -0.013014 -0.017012 19.14462 8.44081 6.58115 0.010735 0.035725 0.016842 17.19877 6.41279 5.52576 -0.003248 0.026344 0.003578 17.04458 7.33179 8.44928 0.025968 0.005486 0.048338 8.38195 10.46973 2.74218 -0.006106 -0.015443 -0.002356 9.20242 10.21171 5.27351 -0.013484 -0.003808 -0.009353 5.71891 11.23208 2.20684 0.008471 -0.003652 0.011325 3.92376 11.93861 4.02421 0.014953 -0.008534 0.000220 18.16646 11.65918 4.99054 -0.022771 0.030035 0.037704 18.82610 9.99993 6.99955 0.023023 -0.057387 -0.001859 19.21981 14.28841 5.02443 0.004157 0.008939 0.001291 20.77859 15.33043 6.91650 0.012286 0.016591 0.006459 11.78999 9.53173 5.97359 -0.055998 -0.001918 0.020902 10.30445 9.20433 8.49687 -0.023396 0.002792 0.000868 14.07302 11.09312 5.44892 -0.036904 0.152797 -0.125862 17.78561 7.39814 6.85372 -0.010244 -0.017308 -0.026696 18.10177 7.70696 9.75506 -0.034672 -0.022760 -0.032422 18.24937 5.15965 4.96637 0.012073 -0.005180 -0.021613 6.03689 9.97358 5.71330 -0.000722 -0.002623 -0.001418 6.61997 11.56218 5.19884 0.005742 0.004822 -0.003495 7.61503 10.87012 2.28089 0.004113 0.001057 -0.005388 7.78965 7.48328 5.09117 -0.000872 -0.004022 -0.006001 8.89606 7.56238 3.70135 -0.006644 -0.003571 0.005708 7.14109 7.60029 3.43264 -0.005418 -0.000576 -0.001367 3.24269 9.24475 2.60401 0.000580 0.003792 -0.000328 3.57229 8.76610 4.28744 -0.001619 0.001742 0.001926 4.71059 8.32531 3.00038 -0.002604 -0.000693 0.000859 5.16490 11.69395 1.55852 -0.015403 0.010841 -0.011955 3.07267 11.69160 4.41558 -0.011501 -0.009086 0.008741 11.23869 11.18942 4.00080 -0.002487 0.001241 0.009185 10.71296 11.96700 6.26531 0.001071 -0.001108 0.000063 14.14330 8.45308 6.15042 -0.010342 0.039338 -0.024963 13.48593 9.15423 3.90948 -0.002681 -0.024163 -0.028062 10.23326 7.46448 6.61182 0.003446 0.005188 -0.001583 12.36184 7.76300 7.80534 -0.001650 0.000843 -0.005735 9.35564 9.53369 8.33288 0.006756 -0.002647 0.000413 10.78460 9.81162 9.15703 0.000250 0.006828 0.004064 14.76775 11.39436 4.76357 -0.090863 -0.051024 0.058745 14.25092 11.53895 6.34831 -0.176770 -0.027756 -0.174891 19.29649 12.80142 8.45064 0.005422 -0.002254 -0.017154 20.44241 12.39460 7.16763 0.015116 0.007455 -0.003219 18.53703 12.50714 4.66353 -0.015185 -0.029292 0.014249 16.52929 11.41818 8.45413 0.036182 0.001337 0.173105 15.87005 10.87753 6.89854 0.190862 -0.060505 0.081256 16.09089 12.61689 7.20913 0.068773 -0.084086 0.037461 17.89987 16.52113 6.91159 -0.000575 0.006508 -0.004155 17.98422 15.62295 8.44638 -0.000514 0.002651 0.000357 16.96034 15.02921 7.12428 0.008131 0.007193 0.002298 19.46160 15.03636 4.45524 -0.000859 -0.008818 0.002533 20.78885 16.03154 7.58585 0.002384 -0.005059 -0.007329 19.49163 8.34036 5.13017 -0.001076 0.003880 -0.000022 20.32074 8.03395 7.40322 -0.000538 0.006732 0.000200 15.94552 5.77322 6.01852 0.001053 0.001640 -0.000129 16.95363 7.27079 4.33156 0.001511 -0.007253 0.010414 15.92986 8.31944 8.54376 -0.008567 0.001927 0.007587 16.52897 5.94335 8.62627 0.002687 -0.006551 -0.003727 18.29883 8.67855 9.97918 0.004522 0.012566 0.000254 18.91199 7.12454 9.95141 0.006934 0.001783 0.004254 18.98841 5.38082 4.30252 -0.016546 -0.001449 0.005783 18.53624 4.40434 5.58487 -0.005395 -0.007949 -0.000421 ----------------------------------------------------------------------------------- total drift: -0.027689 -0.005142 0.018976 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3911807062 eV energy without entropy= -383.4416341388 energy(sigma->0) = -383.40799852 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.674 1.510 0.017 2.201 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.987 0.240 1.905 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.201 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.235 0.014 3.212 27 0.965 2.235 0.014 3.214 28 0.975 2.196 0.006 3.176 29 0.961 2.240 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 696.242 User time (sec): 614.876 System time (sec): 81.366 Elapsed time (sec): 697.717 Maximum memory used (kb): 1306580. Average memory used (kb): N/A Minor page faults: 396191 Major page faults: 0 Voluntary context switches: 12693