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 2024.09.29 00:45:20 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.547 0.583 0.485- 56 1.09 57 1.10 55 1.10 12 1.85 6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.365- 45 1.48 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.603 0.576 0.434- 22 1.65 21 1.66 5 1.85 4 1.87 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.563 0.368 0.555- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.285 0.522 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 14 1.64 12 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.75 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.472 0.554 0.368- 50 1.01 51 1.01 10 1.73 28 0.588 0.371 0.448- 14 1.73 15 1.75 16 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.456 0.269- 10 1.48 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.568 0.326- 27 1.01 51 0.478 0.576 0.428- 27 1.01 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.613 0.626 0.302- 21 0.98 55 0.546 0.572 0.557- 5 1.10 56 0.527 0.544 0.454- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.613 0.221 0.364- 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) 0.218146620 0.526321790 0.331002980 0.270136970 0.396161660 0.282166520 0.139933300 0.455093860 0.232274930 0.642257330 0.639616750 0.481613540 0.547235990 0.582817800 0.485469180 0.592100410 0.776602670 0.481553370 0.272093190 0.489357550 0.289222400 0.171463580 0.534816750 0.250006220 0.363565090 0.538528720 0.365181670 0.451891760 0.473234410 0.364842430 0.377847530 0.421429250 0.489882250 0.603234320 0.575932050 0.434183520 0.639685760 0.726140470 0.436804210 0.632837760 0.423033970 0.430217890 0.568061230 0.321531240 0.359795300 0.562800000 0.367564310 0.554647200 0.284688830 0.522417250 0.191398220 0.312068560 0.509674240 0.360131900 0.195969340 0.560695610 0.155758650 0.136120650 0.595901090 0.276961070 0.599958510 0.584053880 0.324460000 0.622286610 0.500875260 0.457992340 0.635335430 0.715374890 0.326328170 0.687276510 0.767542920 0.452473060 0.398037960 0.475494060 0.407084490 0.348757890 0.459216930 0.575156100 0.472070880 0.554412270 0.368107290 0.587530440 0.370842380 0.448233150 0.598085010 0.386285840 0.641440920 0.602986980 0.258845000 0.322313170 0.206553600 0.497696330 0.389491620 0.226007690 0.577142620 0.355184810 0.259162240 0.542532880 0.160641280 0.264978240 0.373168250 0.347993590 0.301851250 0.377116930 0.255407520 0.243357730 0.379043930 0.237474810 0.113413730 0.461277070 0.182217670 0.124392840 0.437341730 0.294459320 0.162338760 0.415287990 0.208656750 0.177463310 0.583740240 0.112506510 0.107733100 0.583565290 0.303024790 0.379927020 0.558502510 0.275390950 0.362439890 0.597332550 0.426275390 0.476759350 0.422136390 0.418361720 0.454867680 0.456353250 0.268738780 0.346458100 0.372275730 0.449399310 0.417385630 0.387188820 0.528881630 0.317179760 0.475701980 0.564119370 0.364783590 0.489600540 0.619058540 0.496951370 0.568407870 0.326405790 0.477636460 0.576199140 0.428103430 0.637896620 0.641018990 0.554623340 0.676229500 0.620801790 0.469214140 0.612517260 0.626227160 0.302370310 0.546182840 0.572155790 0.557332150 0.526952990 0.544017930 0.454134790 0.531550460 0.631309390 0.472528890 0.591339920 0.827036850 0.452138410 0.594147390 0.782137040 0.554493160 0.560027120 0.752474530 0.466348180 0.643392320 0.752768520 0.288397260 0.687641800 0.802572320 0.497095410 0.644390300 0.418025790 0.333407010 0.672040560 0.402741190 0.484948860 0.526232490 0.289690070 0.392646930 0.559808050 0.364503360 0.280294640 0.525688010 0.416981560 0.561297480 0.545645960 0.298095870 0.566555370 0.604637060 0.434902070 0.656734940 0.625130350 0.357192510 0.654896780 0.627598730 0.270037790 0.278207640 0.612522360 0.221185520 0.363646710 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) 0.21814662 0.52632179 0.33100298 0.27013697 0.39616166 0.28216652 0.13993330 0.45509386 0.23227493 0.64225733 0.63961675 0.48161354 0.54723599 0.58281780 0.48546918 0.59210041 0.77660267 0.48155337 0.27209319 0.48935755 0.28922240 0.17146358 0.53481675 0.25000622 0.36356509 0.53852872 0.36518167 0.45189176 0.47323441 0.36484243 0.37784753 0.42142925 0.48988225 0.60323432 0.57593205 0.43418352 0.63968576 0.72614047 0.43680421 0.63283776 0.42303397 0.43021789 0.56806123 0.32153124 0.35979530 0.56280000 0.36756431 0.55464720 0.28468883 0.52241725 0.19139822 0.31206856 0.50967424 0.36013190 0.19596934 0.56069561 0.15575865 0.13612065 0.59590109 0.27696107 0.59995851 0.58405388 0.32446000 0.62228661 0.50087526 0.45799234 0.63533543 0.71537489 0.32632817 0.68727651 0.76754292 0.45247306 0.39803796 0.47549406 0.40708449 0.34875789 0.45921693 0.57515610 0.47207088 0.55441227 0.36810729 0.58753044 0.37084238 0.44823315 0.59808501 0.38628584 0.64144092 0.60298698 0.25884500 0.32231317 0.20655360 0.49769633 0.38949162 0.22600769 0.57714262 0.35518481 0.25916224 0.54253288 0.16064128 0.26497824 0.37316825 0.34799359 0.30185125 0.37711693 0.25540752 0.24335773 0.37904393 0.23747481 0.11341373 0.46127707 0.18221767 0.12439284 0.43734173 0.29445932 0.16233876 0.41528799 0.20865675 0.17746331 0.58374024 0.11250651 0.10773310 0.58356529 0.30302479 0.37992702 0.55850251 0.27539095 0.36243989 0.59733255 0.42627539 0.47675935 0.42213639 0.41836172 0.45486768 0.45635325 0.26873878 0.34645810 0.37227573 0.44939931 0.41738563 0.38718882 0.52888163 0.31717976 0.47570198 0.56411937 0.36478359 0.48960054 0.61905854 0.49695137 0.56840787 0.32640579 0.47763646 0.57619914 0.42810343 0.63789662 0.64101899 0.55462334 0.67622950 0.62080179 0.46921414 0.61251726 0.62622716 0.30237031 0.54618284 0.57215579 0.55733215 0.52695299 0.54401793 0.45413479 0.53155046 0.63130939 0.47252889 0.59133992 0.82703685 0.45213841 0.59414739 0.78213704 0.55449316 0.56002712 0.75247453 0.46634818 0.64339232 0.75276852 0.28839726 0.68764180 0.80257232 0.49709541 0.64439030 0.41802579 0.33340701 0.67204056 0.40274119 0.48494886 0.52623249 0.28969007 0.39264693 0.55980805 0.36450336 0.28029464 0.52568801 0.41698156 0.56129748 0.54564596 0.29809587 0.56655537 0.60463706 0.43490207 0.65673494 0.62513035 0.35719251 0.65489678 0.62759873 0.27003779 0.27820764 0.61252236 0.22118552 0.36364671 position of ions in cartesian coordinates (Angst): 6.54439860 10.52643580 4.96504470 8.10410910 7.92323320 4.23249780 4.19799900 9.10187720 3.48412395 19.26771990 12.79233500 7.22420310 16.41707970 11.65635600 7.28203770 17.76301230 15.53205340 7.22330055 8.16279570 9.78715100 4.33833600 5.14390740 10.69633500 3.75009330 10.90695270 10.77057440 5.47772505 13.55675280 9.46468820 5.47263645 11.33542590 8.42858500 7.34823375 18.09702960 11.51864100 6.51275280 19.19057280 14.52280940 6.55206315 18.98513280 8.46067940 6.45326835 17.04183690 6.43062480 5.39692950 16.88400000 7.35128620 8.31970800 8.54066490 10.44834500 2.87097330 9.36205680 10.19348480 5.40197850 5.87908020 11.21391220 2.33637975 4.08361950 11.91802180 4.15441605 17.99875530 11.68107760 4.86690000 18.66859830 10.01750520 6.86988510 19.06006290 14.30749780 4.89492255 20.61829530 15.35085840 6.78709590 11.94113880 9.50988120 6.10626735 10.46273670 9.18433860 8.62734150 14.16212640 11.08824540 5.52160935 17.62591320 7.41684760 6.72349725 17.94255030 7.72571680 9.62161380 18.08960940 5.17690000 4.83469755 6.19660800 9.95392660 5.84237430 6.78023070 11.54285240 5.32777215 7.77486720 10.85065760 2.40961920 7.94934720 7.46336500 5.21990385 9.05553750 7.54233860 3.83111280 7.30073190 7.58087860 3.56212215 3.40241190 9.22554140 2.73326505 3.73178520 8.74683460 4.41688980 4.87016280 8.30575980 3.12985125 5.32389930 11.67480480 1.68759765 3.23199300 11.67130580 4.54537185 11.39781060 11.17005020 4.13086425 10.87319670 11.94665100 6.39413085 14.30278050 8.44272780 6.27542580 13.64603040 9.12706500 4.03108170 10.39374300 7.44551460 6.74098965 12.52156890 7.74377640 7.93322445 9.51539280 9.51403960 8.46179055 10.94350770 9.79201080 9.28587810 14.90854110 11.36815740 4.89608685 14.32909380 11.52398280 6.42155145 19.13689860 12.82037980 8.31935010 20.28688500 12.41603580 7.03821210 18.37551780 12.52454320 4.53555465 16.38548520 11.44311580 8.35998225 15.80858970 10.88035860 6.81202185 15.94651380 12.62618780 7.08793335 17.74019760 16.54073700 6.78207615 17.82442170 15.64274080 8.31739740 16.80081360 15.04949060 6.99522270 19.30176960 15.05537040 4.32595890 20.62925400 16.05144640 7.45643115 19.33170900 8.36051580 5.00110515 20.16121680 8.05482380 7.27423290 15.78697470 5.79380140 5.88970395 16.79424150 7.29006720 4.20441960 15.77064030 8.33963120 8.41946220 16.36937880 5.96191740 8.49833055 18.13911180 8.69804140 9.85102410 18.75391050 7.14385020 9.82345170 18.82796190 5.40075580 4.17311460 18.37567080 4.42371040 5.45470065 -------------------------------------------------------------------------------------------------------- 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 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2394 Maximum index for augmentation-charges 1422 (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) : 0.1452415E+04 (-0.4424378E+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 = 15098.70423948 -Hartree energ DENC = -20612.65094954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49938936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03592078 eigenvalues EBANDS = -1103.95167450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.41503620 eV energy without entropy = 1452.45095698 energy(sigma->0) = 1452.42700979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223275E+04 (-0.1147618E+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 = 15098.70423948 -Hartree energ DENC = -20612.65094954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49938936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05596569 eigenvalues EBANDS = -2327.31882742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.13976975 eV energy without entropy = 229.08380407 energy(sigma->0) = 229.12111452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5902199E+03 (-0.5868175E+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 = 15098.70423948 -Hartree energ DENC = -20612.65094954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49938936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03521504 eigenvalues EBANDS = -2917.51794325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.08009672 eV energy without entropy = -361.11531176 energy(sigma->0) = -361.09183506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7181974E+02 (-0.7155367E+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 = 15098.70423948 -Hartree energ DENC = -20612.65094954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49938936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03847525 eigenvalues EBANDS = -2989.34094244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.89983570 eV energy without entropy = -432.93831095 energy(sigma->0) = -432.91266079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1621304E+01 (-0.1618607E+01) number of electron 183.9999956 magnetization augmentation part 8.2847186 magnetization Broyden mixing: rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01 rms(prec ) = 0.44258E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -20612.65094954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49938936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03887861 eigenvalues EBANDS = -2990.96264972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52113962 eV energy without entropy = -434.56001823 energy(sigma->0) = -434.53409916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583434E+02 (-0.1473425E+02) number of electron 183.9999959 magnetization augmentation part 6.3927780 magnetization Broyden mixing: rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01 rms(prec ) = 0.21217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 1.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21040.80395880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.72253587 PAW double counting = 10140.20681841 -9994.71961274 entropy T*S EENTRO = 0.04751228 eigenvalues EBANDS = -2537.08604072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68680062 eV energy without entropy = -388.73431289 energy(sigma->0) = -388.70263804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3467273E+01 (-0.1320766E+01) number of electron 183.9999960 magnetization augmentation part 6.1034212 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21184.35822153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.90439625 PAW double counting = 15070.17138660 -14925.41790200 entropy T*S EENTRO = 0.03504828 eigenvalues EBANDS = -2397.50018029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.21952762 eV energy without entropy = -385.25457590 energy(sigma->0) = -385.23121038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1432221E+01 (-0.2540648E+00) number of electron 183.9999960 magnetization augmentation part 6.1989060 magnetization Broyden mixing: rms(total) = 0.43394E+00 rms(broyden)= 0.43387E+00 rms(prec ) = 0.45298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2593 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21258.73602763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.87929036 PAW double counting = 17314.38684835 -17169.84963161 entropy T*S EENTRO = 0.03309858 eigenvalues EBANDS = -2325.44683003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78730692 eV energy without entropy = -383.82040551 energy(sigma->0) = -383.79833978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5393976E+00 (-0.1398729E+00) number of electron 183.9999959 magnetization augmentation part 6.1706179 magnetization Broyden mixing: rms(total) = 0.12330E+00 rms(broyden)= 0.12318E+00 rms(prec ) = 0.14192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 2.2911 1.1301 0.9507 0.9507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21340.82058718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98748229 PAW double counting = 18988.49708332 -18844.26758433 entropy T*S EENTRO = 0.01516638 eigenvalues EBANDS = -2246.60541491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24790935 eV energy without entropy = -383.26307574 energy(sigma->0) = -383.25296481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8432717E-01 (-0.1545866E-01) number of electron 183.9999959 magnetization augmentation part 6.1605492 magnetization Broyden mixing: rms(total) = 0.11151E+00 rms(broyden)= 0.11143E+00 rms(prec ) = 0.12991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 2.2598 1.2064 0.8967 0.9215 0.9215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21359.83585165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48738043 PAW double counting = 19068.12714515 -18923.86927346 entropy T*S EENTRO = 0.04678583 eigenvalues EBANDS = -2228.06571355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16358218 eV energy without entropy = -383.21036802 energy(sigma->0) = -383.17917746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1013598E-01 (-0.5167099E-01) number of electron 183.9999960 magnetization augmentation part 6.1625269 magnetization Broyden mixing: rms(total) = 0.78736E-01 rms(broyden)= 0.78533E-01 rms(prec ) = 0.93793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 2.2665 1.3746 0.9974 0.9974 0.6822 0.6822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21369.67580370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62466042 PAW double counting = 19059.23017956 -18914.93283190 entropy T*S EENTRO = 0.03442989 eigenvalues EBANDS = -2218.38002555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15344620 eV energy without entropy = -383.18787609 energy(sigma->0) = -383.16492283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2593558E-01 (-0.5904174E-02) number of electron 183.9999960 magnetization augmentation part 6.1586668 magnetization Broyden mixing: rms(total) = 0.69714E-01 rms(broyden)= 0.69613E-01 rms(prec ) = 0.83781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 2.2677 1.3208 1.0916 1.0916 0.9435 0.5414 0.5414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21382.00127302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88728464 PAW double counting = 19082.11859493 -18937.79455101 entropy T*S EENTRO = 0.04087017 eigenvalues EBANDS = -2206.32438141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12751063 eV energy without entropy = -383.16838079 energy(sigma->0) = -383.14113402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5310507E-02 (-0.1151880E-01) number of electron 183.9999960 magnetization augmentation part 6.1584099 magnetization Broyden mixing: rms(total) = 0.79990E-01 rms(broyden)= 0.79836E-01 rms(prec ) = 0.92505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 2.2652 2.2652 1.0903 1.0903 0.7699 0.7487 0.7487 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21389.14177311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99832145 PAW double counting = 19078.32169770 -18933.98039558 entropy T*S EENTRO = 0.04571150 eigenvalues EBANDS = -2199.31170714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12220012 eV energy without entropy = -383.16791161 energy(sigma->0) = -383.13743728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2611046E-01 (-0.3089430E-02) number of electron 183.9999959 magnetization augmentation part 6.1554036 magnetization Broyden mixing: rms(total) = 0.31711E-01 rms(broyden)= 0.31571E-01 rms(prec ) = 0.41749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 2.6030 2.6030 1.0895 1.0895 0.7370 0.7370 0.8139 0.7035 0.4730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21408.32686028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28381779 PAW double counting = 19040.47568686 -18896.08159045 entropy T*S EENTRO = 0.04744238 eigenvalues EBANDS = -2180.44053104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09608966 eV energy without entropy = -383.14353204 energy(sigma->0) = -383.11190379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1461054E-02 (-0.1730927E-02) number of electron 183.9999959 magnetization augmentation part 6.1526511 magnetization Broyden mixing: rms(total) = 0.23509E-01 rms(broyden)= 0.23419E-01 rms(prec ) = 0.30701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 2.6959 2.6959 1.1450 1.1450 0.7338 0.7338 0.9437 0.8421 0.5429 0.5201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21422.04842925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49569282 PAW double counting = 19032.42478867 -18888.00901803 entropy T*S EENTRO = 0.04810776 eigenvalues EBANDS = -2166.95171566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09462861 eV energy without entropy = -383.14273637 energy(sigma->0) = -383.11066453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4725115E-02 (-0.4229985E-03) number of electron 183.9999959 magnetization augmentation part 6.1518899 magnetization Broyden mixing: rms(total) = 0.18331E-01 rms(broyden)= 0.18322E-01 rms(prec ) = 0.24288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 3.1977 2.5502 1.2530 1.2530 1.0298 1.0298 0.7788 0.7788 0.6616 0.6616 0.4814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21429.42364004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57852644 PAW double counting = 19027.21917835 -18882.79743823 entropy T*S EENTRO = 0.05012776 eigenvalues EBANDS = -2159.67205308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09935372 eV energy without entropy = -383.14948149 energy(sigma->0) = -383.11606298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8324156E-02 (-0.3443509E-03) number of electron 183.9999959 magnetization augmentation part 6.1511955 magnetization Broyden mixing: rms(total) = 0.17519E-01 rms(broyden)= 0.17491E-01 rms(prec ) = 0.21547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 3.7953 2.5917 1.8019 1.2915 0.7588 0.7588 1.0581 1.0581 0.9005 0.7917 0.5647 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21438.04007577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64572374 PAW double counting = 19013.53436635 -18869.10366926 entropy T*S EENTRO = 0.05064720 eigenvalues EBANDS = -2151.14061522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10767788 eV energy without entropy = -383.15832508 energy(sigma->0) = -383.12456028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1127295E-01 (-0.7716073E-03) number of electron 183.9999959 magnetization augmentation part 6.1518804 magnetization Broyden mixing: rms(total) = 0.26679E-01 rms(broyden)= 0.26600E-01 rms(prec ) = 0.29083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2204 3.7738 2.5776 1.5121 1.5121 1.0676 1.0676 0.7591 0.7591 0.9077 0.7015 0.6051 0.5190 0.1032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21445.94735715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69132359 PAW double counting = 19003.44816153 -18859.01230913 entropy T*S EENTRO = 0.05025958 eigenvalues EBANDS = -2143.29497433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11895083 eV energy without entropy = -383.16921041 energy(sigma->0) = -383.13570402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1517633E-03 (-0.1921872E-03) number of electron 183.9999959 magnetization augmentation part 6.1523670 magnetization Broyden mixing: rms(total) = 0.27382E-01 rms(broyden)= 0.27379E-01 rms(prec ) = 0.29756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 3.7957 2.5629 1.5515 1.4933 1.0752 1.0752 0.7593 0.7593 0.8500 0.7386 0.6129 0.5164 0.0896 0.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21445.90015941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69117121 PAW double counting = 19003.47562581 -18859.03970826 entropy T*S EENTRO = 0.05033069 eigenvalues EBANDS = -2143.34200418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11879906 eV energy without entropy = -383.16912975 energy(sigma->0) = -383.13557596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1693939E-04 (-0.4014288E-05) number of electron 183.9999959 magnetization augmentation part 6.1523259 magnetization Broyden mixing: rms(total) = 0.27524E-01 rms(broyden)= 0.27523E-01 rms(prec ) = 0.29936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1118 3.7982 2.5575 1.5298 1.5298 1.0924 1.0924 0.7597 0.7597 0.8895 0.6322 0.6322 0.5024 0.3168 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21445.96124923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69212545 PAW double counting = 19004.57692021 -18860.14123717 entropy T*S EENTRO = 0.05037191 eigenvalues EBANDS = -2143.28169224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11881600 eV energy without entropy = -383.16918791 energy(sigma->0) = -383.13560664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4751119E-03 (-0.2136205E-04) number of electron 183.9999959 magnetization augmentation part 6.1522371 magnetization Broyden mixing: rms(total) = 0.21406E-01 rms(broyden)= 0.21403E-01 rms(prec ) = 0.23528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 3.9952 2.4867 1.5662 1.5662 1.1320 1.1320 0.8373 0.8373 0.8498 0.8498 0.6880 0.6880 0.5137 0.5137 0.4172 0.4172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21446.21663785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69280666 PAW double counting = 19008.81559784 -18864.38041095 entropy T*S EENTRO = 0.05021303 eigenvalues EBANDS = -2143.02680492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11929112 eV energy without entropy = -383.16950415 energy(sigma->0) = -383.13602879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6460082E-02 (-0.4900344E-03) number of electron 183.9999959 magnetization augmentation part 6.1510054 magnetization Broyden mixing: rms(total) = 0.20715E-01 rms(broyden)= 0.20652E-01 rms(prec ) = 0.22023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 4.5259 2.5886 1.8412 1.7387 0.9916 0.9916 1.1414 1.1414 0.9155 0.7982 0.7982 0.7470 0.7470 0.5159 0.5159 0.3997 0.3997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21448.65391951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70784956 PAW double counting = 19029.95646834 -18885.52472497 entropy T*S EENTRO = 0.05015584 eigenvalues EBANDS = -2140.60752553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12575120 eV energy without entropy = -383.17590704 energy(sigma->0) = -383.14246981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6645793E-02 (-0.2239611E-03) number of electron 183.9999959 magnetization augmentation part 6.1510994 magnetization Broyden mixing: rms(total) = 0.23009E-01 rms(broyden)= 0.22989E-01 rms(prec ) = 0.23729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 4.9979 2.5408 2.1348 1.3827 1.0908 1.0908 1.1749 1.1749 0.8290 0.8290 0.9344 0.6542 0.6542 0.5081 0.5323 0.5323 0.4024 0.4024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21451.44830016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71353480 PAW double counting = 19033.27341925 -18888.84193584 entropy T*S EENTRO = 0.05054286 eigenvalues EBANDS = -2137.82560297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13239699 eV energy without entropy = -383.18293985 energy(sigma->0) = -383.14924461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1750016E-02 (-0.7545257E-04) number of electron 183.9999959 magnetization augmentation part 6.1505879 magnetization Broyden mixing: rms(total) = 0.24085E-01 rms(broyden)= 0.24073E-01 rms(prec ) = 0.24873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 5.4376 2.7770 2.2853 1.7786 1.7786 1.2524 0.8352 0.8352 0.9467 0.9467 0.7902 0.7902 0.7097 0.7097 0.5421 0.5421 0.5086 0.4058 0.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21452.44316131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72008152 PAW double counting = 19034.63530522 -18890.20393242 entropy T*S EENTRO = 0.04985196 eigenvalues EBANDS = -2136.83823706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13414701 eV energy without entropy = -383.18399897 energy(sigma->0) = -383.15076433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6153393E-02 (-0.1777911E-03) number of electron 183.9999959 magnetization augmentation part 6.1500918 magnetization Broyden mixing: rms(total) = 0.33419E-01 rms(broyden)= 0.33411E-01 rms(prec ) = 0.34220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 6.5851 3.2551 2.2213 2.2213 1.3152 1.3152 1.0388 1.0388 0.9542 0.9542 0.8491 0.8491 0.6621 0.6621 0.4049 0.4049 0.6133 0.5492 0.5492 0.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21453.74619486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71825598 PAW double counting = 19046.32386991 -18901.89460041 entropy T*S EENTRO = 0.05028396 eigenvalues EBANDS = -2135.53786005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14030040 eV energy without entropy = -383.19058436 energy(sigma->0) = -383.15706172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2109564E-02 (-0.5700969E-04) number of electron 183.9999959 magnetization augmentation part 6.1502392 magnetization Broyden mixing: rms(total) = 0.31509E-01 rms(broyden)= 0.31505E-01 rms(prec ) = 0.31996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 7.1011 3.3643 2.3102 1.9045 1.3838 1.3838 1.1961 1.1961 1.0504 1.0504 0.8227 0.8227 0.4055 0.4055 0.6445 0.6445 0.6368 0.5442 0.5442 0.5197 0.5197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.42583324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71615652 PAW double counting = 19045.06534470 -18900.63510158 entropy T*S EENTRO = 0.05060592 eigenvalues EBANDS = -2134.85952736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14240996 eV energy without entropy = -383.19301589 energy(sigma->0) = -383.15927861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7868591E-03 (-0.2057765E-04) number of electron 183.9999959 magnetization augmentation part 6.1503950 magnetization Broyden mixing: rms(total) = 0.25991E-01 rms(broyden)= 0.25990E-01 rms(prec ) = 0.26385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 6.9917 3.1919 2.3814 1.8257 1.8257 1.0975 1.0975 1.2021 1.0819 1.0819 0.8152 0.8152 0.4058 0.4058 0.6015 0.6015 0.6487 0.6487 0.6513 0.5411 0.5411 0.4956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.59180585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71427548 PAW double counting = 19040.40379442 -18895.97257307 entropy T*S EENTRO = 0.05068690 eigenvalues EBANDS = -2134.69351978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14319682 eV energy without entropy = -383.19388372 energy(sigma->0) = -383.16009246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.8103827E-04 (-0.3418970E-05) number of electron 183.9999959 magnetization augmentation part 6.1503636 magnetization Broyden mixing: rms(total) = 0.24049E-01 rms(broyden)= 0.24049E-01 rms(prec ) = 0.24409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 7.0071 3.1546 2.3862 1.8615 1.8615 1.2020 1.0704 1.0704 1.0678 1.0678 0.8271 0.8271 0.6036 0.6036 0.4055 0.4055 0.6532 0.6532 0.6434 0.5401 0.5401 0.4712 0.4712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.58878790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71444240 PAW double counting = 19038.35315412 -18893.92170403 entropy T*S EENTRO = 0.05065709 eigenvalues EBANDS = -2134.69682254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14311578 eV energy without entropy = -383.19377287 energy(sigma->0) = -383.16000148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) : 0.2053770E-04 (-0.5648991E-06) number of electron 183.9999959 magnetization augmentation part 6.1503997 magnetization Broyden mixing: rms(total) = 0.23100E-01 rms(broyden)= 0.23100E-01 rms(prec ) = 0.23444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 7.0075 3.1537 2.3675 1.7217 1.7217 1.3468 1.3468 1.1832 1.0703 1.0703 1.0819 1.0819 0.8252 0.8252 0.4055 0.4055 0.6649 0.6649 0.6438 0.6438 0.5623 0.5623 0.5581 0.5245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.58999670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71411265 PAW double counting = 19037.44732320 -18893.01564759 entropy T*S EENTRO = 0.05065220 eigenvalues EBANDS = -2134.69548408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14309525 eV energy without entropy = -383.19374745 energy(sigma->0) = -383.15997931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2600359E-03 (-0.2074571E-04) number of electron 183.9999959 magnetization augmentation part 6.1506940 magnetization Broyden mixing: rms(total) = 0.16758E-01 rms(broyden)= 0.16757E-01 rms(prec ) = 0.17014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 7.0692 3.1476 2.5382 2.5382 2.3524 1.4310 1.4310 1.0860 1.0860 1.1321 1.1321 0.8209 0.8209 0.9955 0.4055 0.4055 0.6708 0.6708 0.6677 0.6677 0.6164 0.5391 0.5391 0.5401 0.5401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.59989483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71146603 PAW double counting = 19030.32844208 -18885.89539839 entropy T*S EENTRO = 0.05070544 eigenvalues EBANDS = -2134.68462068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14335528 eV energy without entropy = -383.19406073 energy(sigma->0) = -383.16025710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6611917E-03 (-0.4643715E-04) number of electron 183.9999959 magnetization augmentation part 6.1509548 magnetization Broyden mixing: rms(total) = 0.60114E-02 rms(broyden)= 0.60083E-02 rms(prec ) = 0.61373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 7.2429 3.3021 3.3021 3.1027 2.3045 2.3045 1.3195 1.1367 1.1367 1.0251 1.0251 0.8282 0.8282 0.7583 0.7583 0.4055 0.4055 0.8741 0.6731 0.6731 0.7268 0.7268 0.5290 0.5290 0.5519 0.5519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.62400755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70708469 PAW double counting = 19017.12287258 -18872.68774273 entropy T*S EENTRO = 0.05067808 eigenvalues EBANDS = -2134.65884661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14401647 eV energy without entropy = -383.19469455 energy(sigma->0) = -383.16090917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8937811E-03 (-0.4787820E-04) number of electron 183.9999959 magnetization augmentation part 6.1511919 magnetization Broyden mixing: rms(total) = 0.64433E-02 rms(broyden)= 0.64374E-02 rms(prec ) = 0.67653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 7.2467 3.3575 3.3575 3.1643 2.3559 2.3559 1.2183 1.2183 1.2410 1.0350 1.0350 0.8542 0.8542 0.8144 0.8144 0.4055 0.4055 0.8895 0.6729 0.6729 0.7144 0.7144 0.5475 0.5475 0.5560 0.5102 0.4902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.68563217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70348570 PAW double counting = 19005.14892922 -18860.71171522 entropy T*S EENTRO = 0.05087265 eigenvalues EBANDS = -2134.59679552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14491026 eV energy without entropy = -383.19578290 energy(sigma->0) = -383.16186780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2039963E-03 (-0.4049401E-05) number of electron 183.9999959 magnetization augmentation part 6.1510799 magnetization Broyden mixing: rms(total) = 0.66808E-02 rms(broyden)= 0.66804E-02 rms(prec ) = 0.68580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 7.4610 4.0013 4.0013 3.0796 2.3906 2.3906 1.1794 1.1794 1.0144 1.0144 0.8156 0.8156 1.0483 1.0483 1.0284 1.0284 0.4055 0.4055 0.7073 0.7073 0.6829 0.6829 0.7245 0.7245 0.5481 0.5481 0.5215 0.5215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.70763653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70316661 PAW double counting = 19003.60115858 -18859.16383916 entropy T*S EENTRO = 0.05083262 eigenvalues EBANDS = -2134.57474145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14511425 eV energy without entropy = -383.19594687 energy(sigma->0) = -383.16205846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2681301E-03 (-0.5665310E-05) number of electron 183.9999959 magnetization augmentation part 6.1511797 magnetization Broyden mixing: rms(total) = 0.95311E-02 rms(broyden)= 0.95307E-02 rms(prec ) = 0.96648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 7.7503 3.8335 3.7446 3.7446 2.3530 2.3530 1.5829 1.5829 1.0485 1.0485 1.0349 1.0349 0.8132 0.8132 0.8864 0.8864 0.4055 0.4055 0.8311 0.8311 0.6789 0.6789 0.7263 0.7263 0.7055 0.5455 0.5455 0.5231 0.5231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.72866161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70187165 PAW double counting = 18998.74751081 -18854.30948598 entropy T*S EENTRO = 0.05075940 eigenvalues EBANDS = -2134.55332173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14538238 eV energy without entropy = -383.19614178 energy(sigma->0) = -383.16230218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1773623E-03 (-0.1389270E-05) number of electron 183.9999959 magnetization augmentation part 6.1511694 magnetization Broyden mixing: rms(total) = 0.10158E-01 rms(broyden)= 0.10158E-01 rms(prec ) = 0.10279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 8.0926 4.4209 3.5473 3.5473 2.3713 2.3713 1.8000 1.8000 0.9321 0.9321 1.0454 1.0454 0.8147 0.8147 1.0706 1.0706 0.4055 0.4055 0.7836 0.7836 0.6820 0.6820 0.8062 0.8062 0.7059 0.7059 0.5465 0.5465 0.5209 0.5209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.74742091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70130885 PAW double counting = 18998.04656115 -18853.60854755 entropy T*S EENTRO = 0.05069198 eigenvalues EBANDS = -2134.53409834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14555974 eV energy without entropy = -383.19625173 energy(sigma->0) = -383.16245707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6121381E-05 (-0.4361827E-05) number of electron 183.9999959 magnetization augmentation part 6.1511694 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.70423948 -Hartree energ DENC = -21454.77736254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70235640 PAW double counting = 19002.91999514 -18858.48278308 entropy T*S EENTRO = 0.05066787 eigenvalues EBANDS = -2134.50437248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14555362 eV energy without entropy = -383.19622150 energy(sigma->0) = -383.16244291 -------------------------------------------------------------------------------------------------------- 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 -57.5674 2 -57.4026 3 -57.9578 4 -57.6525 5 -57.5178 6 -58.0440 7 -93.0454 8 -93.5077 9 -93.0253 10 -92.7883 11 -92.7363 12 -93.1958 13 -93.5991 14 -93.1315 15 -92.7913 16 -92.7648 17 -79.3472 18 -79.6842 19 -80.4203 20 -80.2393 21 -79.6130 22 -79.8485 23 -80.5306 24 -80.3126 25 -71.9644 26 -72.1717 27 -72.2378 28 -71.9113 29 -72.1246 30 -72.2953 31 -41.6835 32 -41.5907 33 -43.3927 34 -41.1995 35 -41.1555 36 -41.2595 37 -41.7530 38 -41.7880 39 -41.7220 40 -44.7409 41 -44.6811 42 -39.7270 43 -39.7130 44 -39.7970 45 -39.7875 46 -39.6849 47 -39.7792 48 -42.8831 49 -42.9004 50 -42.9761 51 -43.0705 52 -41.7991 53 -41.7196 54 -43.6192 55 -41.4389 56 -41.5425 57 -41.6499 58 -41.8312 59 -41.8621 60 -41.8126 61 -44.8478 62 -44.7515 63 -39.9072 64 -39.8380 65 -39.8156 66 -39.7994 67 -39.7184 68 -39.7684 69 -42.8825 70 -42.8820 71 -43.0102 72 -43.0263 E-fermi : -5.1557 XC(G=0): -1.0376 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0874 2.00000 2 -24.9964 2.00000 3 -24.5361 2.00000 4 -24.4413 2.00000 5 -24.2302 2.00000 6 -24.0402 2.00000 7 -23.7176 2.00000 8 -23.5075 2.00000 9 -20.6376 2.00000 10 -20.4920 2.00000 11 -20.3362 2.00000 12 -20.3029 2.00000 13 -19.5704 2.00000 14 -19.5299 2.00000 15 -17.3427 2.00000 16 -17.2140 2.00000 17 -16.8953 2.00000 18 -16.6832 2.00000 19 -16.4909 2.00000 20 -16.2567 2.00000 21 -13.7508 2.00000 22 -13.5817 2.00000 23 -13.4001 2.00000 24 -13.2176 2.00000 25 -12.8279 2.00000 26 -12.7412 2.00000 27 -12.5907 2.00000 28 -12.5024 2.00000 29 -12.2903 2.00000 30 -12.1343 2.00000 31 -11.7327 2.00000 32 -11.6201 2.00000 33 -11.4245 2.00000 34 -11.3457 2.00000 35 -11.2858 2.00000 36 -11.2776 2.00000 37 -10.5829 2.00000 38 -10.5217 2.00000 39 -10.2751 2.00000 40 -10.1677 2.00000 41 -10.0721 2.00000 42 -9.9112 2.00000 43 -9.8820 2.00000 44 -9.7717 2.00000 45 -9.6918 2.00000 46 -9.6826 2.00000 47 -9.5935 2.00000 48 -9.5374 2.00000 49 -9.4410 2.00000 50 -9.4119 2.00000 51 -9.3451 2.00000 52 -9.2612 2.00000 53 -9.1673 2.00000 54 -9.0787 2.00000 55 -9.0555 2.00000 56 -8.9121 2.00000 57 -8.8482 2.00000 58 -8.6887 2.00000 59 -8.6547 2.00000 60 -8.6232 2.00000 61 -8.4906 2.00000 62 -8.4591 2.00000 63 -8.2054 2.00000 64 -8.1608 2.00000 65 -8.1322 2.00000 66 -8.0526 2.00000 67 -7.9103 2.00000 68 -7.9083 2.00000 69 -7.8664 2.00000 70 -7.7777 2.00000 71 -7.5399 2.00000 72 -7.4739 2.00000 73 -7.4546 2.00000 74 -7.3433 2.00000 75 -7.2186 2.00000 76 -7.1248 2.00000 77 -7.0463 2.00000 78 -7.0138 2.00000 79 -6.9041 2.00000 80 -6.8383 2.00000 81 -6.8193 2.00000 82 -6.7272 2.00000 83 -6.7098 2.00000 84 -6.5402 2.00000 85 -6.1434 2.00000 86 -6.0490 2.00000 87 -5.9229 2.00000 88 -5.8665 2.00001 89 -5.3692 2.06161 90 -5.3602 2.05465 91 -5.3226 1.99678 92 -5.2868 1.88696 93 -0.8358 -0.00000 94 -0.7502 -0.00000 95 -0.3814 -0.00000 96 -0.2690 -0.00000 97 -0.1796 -0.00000 98 -0.1066 -0.00000 99 -0.0341 -0.00000 100 0.0231 -0.00000 101 0.1652 -0.00000 102 0.2595 0.00000 103 0.2754 0.00000 104 0.3460 0.00000 105 0.3799 0.00000 106 0.4147 0.00000 107 0.5207 0.00000 108 0.5514 0.00000 109 0.5894 0.00000 110 0.6163 0.00000 111 0.6516 0.00000 112 0.6709 0.00000 113 0.6973 0.00000 114 0.7133 0.00000 115 0.7538 0.00000 116 0.7736 0.00000 117 0.8060 0.00000 118 0.8232 0.00000 119 0.8444 0.00000 120 0.8713 0.00000 121 0.9036 0.00000 122 0.9214 0.00000 123 0.9598 0.00000 124 1.0469 0.00000 125 1.0581 0.00000 126 1.0796 0.00000 127 1.0947 0.00000 128 1.1326 0.00000 129 1.1442 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.246 -3.069 0.101 0.203 -0.035 0.015 0.031 -0.006 -3.069 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4897.05496 4468.41885 5733.21772 706.62984 -465.61624 1273.88961 Hartree 6847.97943 6606.15252 8000.57513 607.41746 -394.43290 1221.71157 E(xc) -724.15116 -724.60475 -724.37837 0.27444 -0.30307 0.03085 Local -13734.72667-13063.93826-15702.93417 -1307.13263 838.23794 -2497.80612 n-local -65.44173 -62.79306 -64.48476 -0.61455 -0.22668 -1.79394 augment 10.89426 10.18739 10.07652 -0.32491 1.44772 -0.01763 Kinetic 2748.36009 2743.54845 2725.72420 -5.44039 21.35732 5.55546 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.2680810 -10.2661101 -9.4409880 0.8092478 0.4640870 1.5697878 in kB -1.2938616 -1.8275699 -1.6806819 0.1440620 0.0826166 0.2794532 external PRESSURE = -1.6007045 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.410E-02 -.678E-03 -.307E-03 0.617E+02 0.183E+03 0.283E+02 -.613E+02 -.180E+03 -.280E+02 -.317E+00 -.304E+01 -.268E+00 0.259E-02 0.226E-02 0.212E-03 0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.250E+00 0.487E-02 0.135E-02 0.836E-03 -.138E+03 -.337E+02 -.105E+03 0.135E+03 0.339E+02 0.103E+03 0.279E+01 -.191E+00 0.253E+01 -.255E-02 -.249E-02 -.581E-03 0.505E+02 -.747E+02 -.109E+03 -.475E+02 0.740E+02 0.108E+03 -.284E+01 0.420E+00 0.133E+01 -.512E-02 -.105E-02 -.377E-02 0.501E+02 -.154E+03 -.632E+02 -.479E+02 0.152E+03 0.619E+02 -.220E+01 0.165E+01 0.124E+01 -.428E-03 -.474E-02 -.450E-03 0.888E+02 0.550E+02 -.825E+00 -.909E+02 -.568E+02 -.766E+00 0.215E+01 0.181E+01 0.159E+01 0.170E-02 -.437E-03 -.118E-02 0.120E+03 0.231E+02 -.215E+02 -.120E+03 -.260E+02 0.232E+02 0.142E+00 0.286E+01 -.165E+01 0.594E-02 -.249E-02 0.146E-02 -.140E+02 -.160E+03 0.266E+02 0.155E+02 0.162E+03 -.279E+02 -.161E+01 -.242E+01 0.126E+01 0.807E-02 -.383E-02 0.654E-03 -.338E+02 0.101E+03 0.782E+02 0.351E+02 -.102E+03 -.794E+02 -.134E+01 0.763E+00 0.108E+01 -.165E-02 0.140E-01 0.228E-02 0.248E+02 0.165E+03 -.799E+02 -.251E+02 -.167E+03 0.812E+02 0.221E+00 0.206E+01 -.131E+01 0.634E-02 0.202E-02 -.115E-01 -.514E+02 -.534E+02 -.443E+02 0.497E+02 0.565E+02 0.455E+02 0.185E+01 -.306E+01 -.108E+01 -.318E-02 -.282E-02 0.998E-03 -.460E+02 -.923E+02 -.556E+02 0.440E+02 0.920E+02 0.582E+02 0.203E+01 0.424E+00 -.264E+01 -.390E-02 -.588E-02 0.789E-03 -.218E+03 0.104E+03 0.511E+02 0.220E+03 -.107E+03 -.526E+02 -.195E+01 0.222E+01 0.144E+01 -.188E-02 0.748E-02 -.116E-02 0.463E+02 0.108E+03 0.919E+02 -.481E+02 -.108E+03 -.935E+02 0.179E+01 0.380E+00 0.157E+01 -.942E-02 0.123E-01 0.406E-02 0.649E+02 0.117E+03 -.105E+03 -.663E+02 -.118E+03 0.107E+03 0.139E+01 0.117E+00 -.202E+01 0.116E-02 0.355E-02 0.172E-02 -.790E+02 -.651E+02 0.263E+03 0.115E+03 0.624E+02 -.273E+03 -.360E+02 0.267E+01 0.104E+02 0.422E-02 -.171E-02 0.346E-02 0.854E+02 -.559E+02 -.103E+03 -.923E+02 0.531E+02 0.121E+03 0.686E+01 0.285E+01 -.177E+02 0.532E-02 -.105E-02 -.398E-02 0.699E+02 -.111E+03 0.243E+03 -.361E+02 0.103E+03 -.242E+03 -.338E+02 0.867E+01 -.172E+01 0.371E-02 -.186E-02 0.400E-02 0.239E+03 -.228E+03 -.518E+02 -.223E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.858E+01 0.615E-02 -.543E-02 -.416E-03 -.465E+02 0.156E+02 0.301E+03 0.309E+02 -.442E+02 -.319E+03 0.155E+02 0.286E+02 0.185E+02 -.562E-02 -.390E-03 0.130E-02 -.223E+03 0.471E+02 -.832E+02 0.228E+03 -.457E+02 0.979E+02 -.499E+01 -.142E+01 -.147E+02 -.118E-02 0.837E-02 -.134E-02 -.911E+02 -.123E+03 0.253E+03 0.803E+02 0.907E+02 -.258E+03 0.108E+02 0.327E+02 0.558E+01 -.329E-02 -.465E-02 0.189E-02 -.314E+03 -.174E+03 -.275E+02 0.341E+03 0.160E+03 0.414E+01 -.264E+02 0.139E+02 0.233E+02 -.611E-02 -.423E-02 -.238E-05 0.895E+01 0.520E+02 -.968E+01 -.929E+01 -.534E+02 0.105E+02 0.322E+00 0.135E+01 -.845E+00 0.413E-02 0.446E-02 -.270E-02 0.104E+03 0.419E+02 -.207E+03 -.103E+03 -.571E+02 0.210E+03 -.106E+01 0.152E+02 -.321E+01 0.928E-03 0.270E-02 -.697E-02 0.466E+02 -.122E+03 0.855E+02 -.618E+02 0.122E+03 -.915E+02 0.146E+02 -.957E+00 0.579E+01 -.837E-02 0.121E-02 -.263E-02 -.523E+02 0.136E+03 0.609E+00 0.512E+02 -.137E+03 -.157E+00 0.109E+01 0.739E+00 -.429E+00 -.120E-02 0.314E-02 -.518E-02 -.767E+02 0.821E+02 -.215E+03 0.635E+02 -.874E+02 0.221E+03 0.133E+02 0.530E+01 -.574E+01 0.394E-02 0.265E-02 0.578E-02 -.774E+02 0.187E+03 0.103E+03 0.635E+02 -.188E+03 -.109E+03 0.139E+02 0.133E+01 0.608E+01 0.412E-03 -.511E-02 -.481E-02 0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.931E-03 0.299E-03 -.638E-03 0.102E+02 -.738E+02 -.428E+02 -.903E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.576E-03 -.108E-02 -.301E-03 0.464E+02 -.463E+02 0.776E+02 -.525E+02 0.497E+02 -.816E+02 0.614E+01 -.335E+01 0.394E+01 0.167E-02 -.802E-03 0.910E-03 0.276E+02 0.634E+02 -.495E+02 -.283E+02 -.657E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.711E-03 0.102E-02 -.111E-02 -.350E+02 0.602E+02 0.341E+02 0.397E+02 -.621E+02 -.360E+02 -.466E+01 0.190E+01 0.197E+01 -.705E-03 0.111E-02 0.675E-03 0.503E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.134E-02 0.789E-03 0.801E-03 0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.115E-02 0.372E-03 -.155E-02 0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.318E-03 -.598E-03 0.197E-02 0.378E+01 0.677E+02 0.278E+02 -.525E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.207E-02 -.135E-02 -.538E-03 0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.427E-03 0.527E-03 -.950E-03 0.114E+03 0.254E+00 -.450E+02 -.121E+03 -.212E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.302E-02 -.128E-02 0.166E-02 -.963E+01 -.346E+02 0.496E+02 0.107E+02 0.354E+02 -.524E+02 -.103E+01 -.874E+00 0.287E+01 0.897E-03 -.625E-03 0.119E-02 0.105E+02 -.631E+02 -.276E+02 -.106E+02 0.656E+02 0.295E+02 0.642E-01 -.245E+01 -.190E+01 0.102E-02 -.103E-02 -.682E-03 -.760E+01 0.408E+02 -.919E+01 0.911E+01 -.428E+02 0.108E+02 -.151E+01 0.208E+01 -.163E+01 -.179E-02 0.218E-02 -.945E-03 -.360E+01 0.234E+02 0.589E+02 0.374E+01 -.242E+02 -.621E+02 -.191E+00 0.695E+00 0.305E+01 -.325E-03 0.175E-02 0.171E-02 0.279E+02 0.604E+02 -.196E+01 -.298E+02 -.625E+02 0.711E+00 0.194E+01 0.205E+01 0.126E+01 0.688E-03 0.932E-03 -.592E-03 -.140E+02 0.446E+02 -.333E+02 0.165E+02 -.461E+02 0.345E+02 -.247E+01 0.146E+01 -.123E+01 -.249E-03 0.969E-03 -.141E-02 0.876E+02 -.191E+02 -.266E+02 -.943E+02 0.214E+02 0.255E+02 0.676E+01 -.225E+01 0.113E+01 -.467E-02 0.197E-02 -.190E-02 -.174E+02 -.432E+02 -.797E+02 0.208E+02 0.475E+02 0.844E+02 -.339E+01 -.421E+01 -.474E+01 0.294E-02 0.359E-02 0.261E-02 -.375E+02 -.371E+02 0.705E+02 0.430E+02 0.392E+02 -.754E+02 -.533E+01 -.210E+01 0.458E+01 -.807E-02 -.268E-02 0.613E-02 0.107E+02 -.550E+02 -.598E+02 -.996E+01 0.584E+02 0.663E+02 -.115E+01 -.323E+01 -.648E+01 -.217E-02 -.438E-02 -.928E-02 -.223E+02 -.113E+02 -.864E+02 0.217E+02 0.113E+02 0.916E+02 0.586E+00 -.926E-01 -.524E+01 -.570E-03 -.229E-03 -.472E-03 -.958E+02 0.157E+02 -.776E+01 0.101E+03 -.175E+02 0.692E+01 -.491E+01 0.185E+01 0.850E+00 -.903E-03 -.162E-03 -.998E-04 -.387E+02 -.634E+02 0.760E+02 0.417E+02 0.702E+02 -.789E+02 -.302E+01 -.682E+01 0.291E+01 -.891E-03 -.518E-03 0.931E-04 0.115E+02 -.568E+01 -.848E+02 -.116E+02 0.473E+01 0.901E+02 0.229E+00 0.110E+01 -.526E+01 -.582E-03 0.582E-03 -.274E-02 0.286E+02 0.258E+02 -.119E+01 -.315E+02 -.300E+02 -.111E+01 0.307E+01 0.400E+01 0.238E+01 -.134E-02 0.187E-02 -.109E-02 0.375E+02 -.706E+02 -.114E+02 -.398E+02 0.756E+02 0.105E+02 0.231E+01 -.480E+01 0.933E+00 -.103E-03 -.225E-02 -.586E-03 0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.170E+00 -.493E+01 0.213E+01 -.334E-03 0.256E-02 -.137E-02 0.331E+01 -.364E+02 -.737E+02 -.308E+01 0.370E+02 0.790E+02 -.229E+00 -.560E+00 -.533E+01 -.117E-03 -.294E-03 0.317E-02 0.612E+02 -.166E+02 -.296E+00 -.659E+02 0.143E+02 -.807E+00 0.474E+01 0.232E+01 0.111E+01 -.326E-02 -.250E-02 -.823E-03 -.366E+02 -.895E+02 0.871E+02 0.387E+02 0.958E+02 -.922E+02 -.206E+01 -.627E+01 0.504E+01 0.260E-03 0.157E-02 -.159E-02 -.383E+02 -.906E+02 -.711E+02 0.386E+02 0.967E+02 0.768E+02 -.343E+00 -.605E+01 -.569E+01 -.330E-03 0.322E-02 0.340E-02 -.487E+02 0.155E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.724E+00 0.159E+00 0.298E+01 -.141E-03 0.885E-03 0.121E-03 -.733E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 0.227E-03 0.756E-03 -.773E-03 0.358E+02 0.467E+02 0.986E+00 -.384E+02 -.481E+02 -.363E-02 0.263E+01 0.133E+01 -.983E+00 -.162E-02 0.397E-03 -.223E-03 0.508E+01 0.305E+01 0.543E+02 -.562E+01 -.127E+01 -.568E+02 0.544E+00 -.178E+01 0.248E+01 -.113E-02 0.147E-02 -.502E-03 0.324E+02 -.635E+00 -.312E+02 -.347E+02 0.264E+01 0.314E+02 0.232E+01 -.201E+01 -.206E+00 -.169E-02 0.139E-02 -.115E-02 0.165E+02 0.592E+02 -.259E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.399E+00 -.831E-03 -.701E-03 -.337E-03 -.304E+02 -.573E+02 -.565E+02 0.317E+02 0.641E+02 0.582E+02 -.131E+01 -.683E+01 -.170E+01 -.151E-02 -.694E-02 -.104E-02 -.773E+02 0.577E+02 -.457E+02 0.829E+02 -.618E+02 0.472E+02 -.564E+01 0.411E+01 -.150E+01 -.626E-02 0.477E-02 -.741E-03 -.715E+02 0.121E+02 0.652E+02 0.767E+02 -.106E+02 -.700E+02 -.517E+01 -.156E+01 0.478E+01 0.850E-02 0.207E-02 -.771E-02 -.362E+02 0.840E+02 -.329E+02 0.381E+02 -.894E+02 0.373E+02 -.195E+01 0.539E+01 -.434E+01 0.347E-02 -.888E-02 0.644E-02 ----------------------------------------------------------------------------------------------- 0.374E+02 -.575E+02 -.317E+02 0.185E-12 0.242E-12 -.192E-12 -.374E+02 0.575E+02 0.317E+02 -.950E-02 0.174E-01 -.278E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54440 10.52644 4.96504 0.001031 -0.003043 0.000936 8.10411 7.92323 4.23250 -0.006297 -0.002529 0.000026 4.19800 9.10188 3.48412 -0.003753 -0.000160 -0.001144 19.26772 12.79234 7.22420 0.149324 0.046846 -0.008171 16.41708 11.65636 7.28204 0.207659 -0.231613 0.369488 17.76301 15.53205 7.22330 0.002651 0.001003 -0.000328 8.16280 9.78715 4.33834 0.000976 -0.001844 0.001194 5.14391 10.69633 3.75009 -0.000296 0.001166 0.001967 10.90695 10.77057 5.47773 -0.047682 0.026159 -0.008720 13.55675 9.46469 5.47264 -0.005461 0.192265 -0.065726 11.33543 8.42859 7.34823 -0.051541 -0.045053 0.033311 18.09703 11.51864 6.51275 0.113907 0.036101 0.102287 19.19057 14.52281 6.55206 0.019408 0.040285 -0.006789 18.98513 8.46068 6.45327 0.016261 -0.077533 -0.032906 17.04184 6.43062 5.39693 -0.024835 0.005999 -0.031651 16.88400 7.35129 8.31971 0.026244 -0.027888 0.028483 8.54066 10.44834 2.87097 -0.006122 -0.008211 -0.017629 9.36206 10.19348 5.40198 -0.025594 0.009617 -0.006244 5.87908 11.21391 2.33638 -0.008274 0.014946 -0.007480 4.08362 11.91802 4.15442 -0.010664 -0.003101 0.010469 17.99876 11.68108 4.86690 -0.042295 0.013685 0.046311 18.66860 10.01751 6.86989 0.028166 0.050564 0.002352 19.06006 14.30750 4.89492 0.001700 -0.007479 -0.000457 20.61830 15.35086 6.78710 -0.002809 0.009067 -0.006477 11.94114 9.50988 6.10627 -0.020055 -0.036800 -0.034735 10.46274 9.18434 8.62734 0.008689 -0.019366 0.002532 14.16213 11.08825 5.52161 -0.545449 -0.204403 -0.145194 17.62591 7.41685 6.72350 0.001771 0.017587 0.018204 17.94255 7.72572 9.62161 0.090286 0.027123 0.059102 18.08961 5.17690 4.83470 -0.045011 0.019956 0.005314 6.19661 9.95393 5.84237 -0.000262 0.003224 -0.004370 6.78023 11.54285 5.32777 0.002229 0.003090 -0.002586 7.77487 10.85066 2.40962 0.004198 -0.001609 -0.002424 7.94935 7.46336 5.21990 -0.002149 -0.006463 0.006706 9.05554 7.54234 3.83111 0.002984 -0.002073 0.000574 7.30073 7.58088 3.56212 0.002872 0.004312 0.002933 3.40241 9.22554 2.73327 0.003002 0.001193 0.002338 3.73179 8.74683 4.41689 0.001577 0.005122 -0.003379 4.87016 8.30576 3.12985 -0.001718 -0.001755 0.000969 5.32390 11.67480 1.68760 0.001132 -0.001561 0.005544 3.23199 11.67131 4.54537 0.002996 -0.006662 0.001852 11.39781 11.17005 4.13086 -0.003637 -0.004525 -0.014166 10.87320 11.94665 6.39413 0.007630 0.005621 0.008120 14.30278 8.44273 6.27543 0.005439 0.046812 -0.029469 13.64603 9.12706 4.03108 -0.050532 -0.164524 -0.158776 10.39374 7.44551 6.74099 -0.009049 -0.015307 0.007280 12.52157 7.74378 7.93322 0.009064 -0.001538 0.000796 9.51539 9.51404 8.46179 -0.028738 0.008825 -0.002777 10.94351 9.79201 9.28588 0.002017 0.016872 0.019977 14.90854 11.36816 4.89609 0.139604 0.009016 -0.334911 14.32909 11.52398 6.42155 -0.385031 0.117938 0.016681 19.13690 12.82038 8.31935 0.008963 -0.007875 -0.002590 20.28688 12.41604 7.03821 0.116945 0.040309 0.009991 18.37552 12.52454 4.53555 -0.023838 -0.007472 -0.000659 16.38549 11.44312 8.35998 0.205518 0.157383 0.072893 15.80859 10.88036 6.81202 0.186077 -0.146845 0.085326 15.94651 12.62619 7.08793 -0.018849 0.169842 0.033947 17.74020 16.54074 6.78208 0.004616 -0.010356 0.002784 17.82442 15.64274 8.31740 0.000928 0.001162 -0.002776 16.80081 15.04949 6.99522 -0.001984 0.002475 0.002383 19.30177 15.05537 4.32596 -0.000582 -0.002389 -0.003795 20.62925 16.05145 7.45643 -0.000592 0.006018 0.000327 19.33171 8.36052 5.00111 -0.001949 0.004552 0.014402 20.16122 8.05482 7.27423 0.011491 -0.001655 0.008509 15.78697 5.79380 5.88970 0.006917 -0.005884 -0.001071 16.79424 7.29007 4.20442 0.003554 -0.006201 0.000954 15.77064 8.33963 8.41946 0.005461 -0.001059 0.013155 16.36938 5.96192 8.49833 0.002308 0.007741 -0.010656 18.13911 8.69804 9.85102 -0.020224 -0.051047 -0.019367 18.75391 7.14385 9.82345 -0.050429 0.026855 -0.017226 18.82796 5.40076 4.17311 0.025560 -0.001937 -0.023489 18.37567 4.42371 5.45470 0.014543 -0.032971 0.007722 ----------------------------------------------------------------------------------- total drift: -0.054483 -0.009672 -0.015748 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1455536227 eV energy without entropy= -383.1962214951 energy(sigma->0) = -383.16244291 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.184 5 0.676 1.522 0.018 2.216 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.680 0.990 0.239 1.909 11 0.679 0.983 0.237 1.899 12 0.667 0.969 0.341 1.977 13 0.672 0.959 0.318 1.950 14 0.674 0.967 0.276 1.916 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.979 0.005 4.217 23 1.242 2.953 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.974 2.199 0.006 3.179 26 0.963 2.237 0.014 3.214 27 0.971 2.235 0.015 3.220 28 0.975 2.196 0.006 3.176 29 0.961 2.239 0.014 3.214 30 0.964 2.235 0.014 3.213 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 0.153 0.001 0.000 0.153 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 0.162 0.004 0.000 0.166 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.163 0.003 0.000 0.166 57 0.163 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 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 0.153 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 0.153 68 0.152 0.001 0.000 0.152 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 0.166 -------------------------------------------------- tot 33.12 55.83 3.04 91.99 total amount of memory used by VASP MPI-rank0 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 737.384 User time (sec): 654.203 System time (sec): 83.182 Elapsed time (sec): 739.912 Maximum memory used (kb): 1304756. Average memory used (kb): N/A Minor page faults: 392360 Major page faults: 0 Voluntary context switches: 12969