vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 22:40:53 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.243 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.478- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 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) 0.202513880 0.529169490 0.305672760 0.254479700 0.399006240 0.256812060 0.124281310 0.457966880 0.206921650 0.657682690 0.636634910 0.507032950 0.561090020 0.578938520 0.508126620 0.607740260 0.773722720 0.506880300 0.256454730 0.492203830 0.263822040 0.155808050 0.537694050 0.224702110 0.347898520 0.541382200 0.339887800 0.437093200 0.476949600 0.340691370 0.362259020 0.424287590 0.464322790 0.618190200 0.572794550 0.459098160 0.655315160 0.723271170 0.462164680 0.648502740 0.420177820 0.455478360 0.583609400 0.318786140 0.385086240 0.578513080 0.364689780 0.580118800 0.269078810 0.525417680 0.166082200 0.296399600 0.512471000 0.334841020 0.180311600 0.563486950 0.130398500 0.120462710 0.598862290 0.251532070 0.615924610 0.581072640 0.349451870 0.637875990 0.498034600 0.483369290 0.650995040 0.712538810 0.351713630 0.702960850 0.764628250 0.477841720 0.382644820 0.478474730 0.381523560 0.333145680 0.462121670 0.549729550 0.459065260 0.556683800 0.346876510 0.603166190 0.367981070 0.473593470 0.613706240 0.383439770 0.667048680 0.618660890 0.256089310 0.347825280 0.190895490 0.500576560 0.364179490 0.210327960 0.580008010 0.329874680 0.243496590 0.545404170 0.135341160 0.249324090 0.376072120 0.322699800 0.286205620 0.380033680 0.230014540 0.227703770 0.381909990 0.212099570 0.097759040 0.464127780 0.156873170 0.108748450 0.440201570 0.269092530 0.146689060 0.418167940 0.183295380 0.161834040 0.586598940 0.087158200 0.092085860 0.586484760 0.277639690 0.364296860 0.561369950 0.249954680 0.346767190 0.600266960 0.400978780 0.461102880 0.424520700 0.393306890 0.439193040 0.459624370 0.243872950 0.330773490 0.375118490 0.424064590 0.401726050 0.390053560 0.503640310 0.301522480 0.478581530 0.538796000 0.349169370 0.492485930 0.593761710 0.481923180 0.571597990 0.300816740 0.464881990 0.578808040 0.406839620 0.653543140 0.638175090 0.580108850 0.691743350 0.617810280 0.494572980 0.628223770 0.623435590 0.327648890 0.561270590 0.568963530 0.580272790 0.539009380 0.541992960 0.476349620 0.546669240 0.628912150 0.497309300 0.606994220 0.824161170 0.477508360 0.609804890 0.779247030 0.579811150 0.575678390 0.749554760 0.491679730 0.659046440 0.749914070 0.313760520 0.703290530 0.799678310 0.522457930 0.660048680 0.415111060 0.358746860 0.687679810 0.399791310 0.510262390 0.541840440 0.286750110 0.417976460 0.575453830 0.361635080 0.305508790 0.541323770 0.414080010 0.586278680 0.561290310 0.295287770 0.591805140 0.620292400 0.432030930 0.682011480 0.640720270 0.354330670 0.680138400 0.643280700 0.267138780 0.303577540 0.628217000 0.218311180 0.389075740 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) 0.20251388 0.52916949 0.30567276 0.25447970 0.39900624 0.25681206 0.12428131 0.45796688 0.20692165 0.65768269 0.63663491 0.50703295 0.56109002 0.57893852 0.50812662 0.60774026 0.77372272 0.50688030 0.25645473 0.49220383 0.26382204 0.15580805 0.53769405 0.22470211 0.34789852 0.54138220 0.33988780 0.43709320 0.47694960 0.34069137 0.36225902 0.42428759 0.46432279 0.61819020 0.57279455 0.45909816 0.65531516 0.72327117 0.46216468 0.64850274 0.42017782 0.45547836 0.58360940 0.31878614 0.38508624 0.57851308 0.36468978 0.58011880 0.26907881 0.52541768 0.16608220 0.29639960 0.51247100 0.33484102 0.18031160 0.56348695 0.13039850 0.12046271 0.59886229 0.25153207 0.61592461 0.58107264 0.34945187 0.63787599 0.49803460 0.48336929 0.65099504 0.71253881 0.35171363 0.70296085 0.76462825 0.47784172 0.38264482 0.47847473 0.38152356 0.33314568 0.46212167 0.54972955 0.45906526 0.55668380 0.34687651 0.60316619 0.36798107 0.47359347 0.61370624 0.38343977 0.66704868 0.61866089 0.25608931 0.34782528 0.19089549 0.50057656 0.36417949 0.21032796 0.58000801 0.32987468 0.24349659 0.54540417 0.13534116 0.24932409 0.37607212 0.32269980 0.28620562 0.38003368 0.23001454 0.22770377 0.38190999 0.21209957 0.09775904 0.46412778 0.15687317 0.10874845 0.44020157 0.26909253 0.14668906 0.41816794 0.18329538 0.16183404 0.58659894 0.08715820 0.09208586 0.58648476 0.27763969 0.36429686 0.56136995 0.24995468 0.34676719 0.60026696 0.40097878 0.46110288 0.42452070 0.39330689 0.43919304 0.45962437 0.24387295 0.33077349 0.37511849 0.42406459 0.40172605 0.39005356 0.50364031 0.30152248 0.47858153 0.53879600 0.34916937 0.49248593 0.59376171 0.48192318 0.57159799 0.30081674 0.46488199 0.57880804 0.40683962 0.65354314 0.63817509 0.58010885 0.69174335 0.61781028 0.49457298 0.62822377 0.62343559 0.32764889 0.56127059 0.56896353 0.58027279 0.53900938 0.54199296 0.47634962 0.54666924 0.62891215 0.49730930 0.60699422 0.82416117 0.47750836 0.60980489 0.77924703 0.57981115 0.57567839 0.74955476 0.49167973 0.65904644 0.74991407 0.31376052 0.70329053 0.79967831 0.52245793 0.66004868 0.41511106 0.35874686 0.68767981 0.39979131 0.51026239 0.54184044 0.28675011 0.41797646 0.57545383 0.36163508 0.30550879 0.54132377 0.41408001 0.58627868 0.56129031 0.29528777 0.59180514 0.62029240 0.43203093 0.68201148 0.64072027 0.35433067 0.68013840 0.64328070 0.26713878 0.30357754 0.62821700 0.21831118 0.38907574 position of ions in cartesian coordinates (Angst): 6.07541640 10.58338980 4.58509140 7.63439100 7.98012480 3.85218090 3.72843930 9.15933760 3.10382475 19.73048070 12.73269820 7.60549425 16.83270060 11.57877040 7.62189930 18.23220780 15.47445440 7.60320450 7.69364190 9.84407660 3.95733060 4.67424150 10.75388100 3.37053165 10.43695560 10.82764400 5.09831700 13.11279600 9.53899200 5.11037055 10.86777060 8.48575180 6.96484185 18.54570600 11.45589100 6.88647240 19.65945480 14.46542340 6.93247020 19.45508220 8.40355640 6.83217540 17.50828200 6.37572280 5.77629360 17.35539240 7.29379560 8.70178200 8.07236430 10.50835360 2.49123300 8.89198800 10.24942000 5.02261530 5.40934800 11.26973900 1.95597750 3.61388130 11.97724580 3.77298105 18.47773830 11.62145280 5.24177805 19.13627970 9.96069200 7.25053935 19.52985120 14.25077620 5.27570445 21.08882550 15.29256500 7.16762580 11.47934460 9.56949460 5.72285340 9.99437040 9.24243340 8.24594325 13.77195780 11.13367600 5.20314765 18.09498570 7.35962140 7.10390205 18.41118720 7.66879540 10.00573020 18.55982670 5.12178620 5.21737920 5.72686470 10.01153120 5.46269235 6.30983880 11.60016020 4.94812020 7.30489770 10.90808340 2.03011740 7.47972270 7.52144240 4.84049700 8.58616860 7.60067360 3.45021810 6.83111310 7.63819980 3.18149355 2.93277120 9.28255560 2.35309755 3.26245350 8.80403140 4.03638795 4.40067180 8.36335880 2.74943070 4.85502120 11.73197880 1.30737300 2.76257580 11.72969520 4.16459535 10.92890580 11.22739900 3.74932020 10.40301570 12.00533920 6.01468170 13.83308640 8.49041400 5.89960335 13.17579120 9.19248740 3.65809425 9.92320470 7.50236980 6.36096885 12.05178150 7.80107120 7.55460465 9.04567440 9.57163060 8.08194000 10.47508110 9.84971860 8.90642565 14.45769540 11.43195980 4.51225110 13.94645970 11.57616080 6.10259430 19.60629420 12.76350180 8.70163275 20.75230050 12.35620560 7.41859470 18.84671310 12.46871180 4.91473335 16.83811770 11.37927060 8.70409185 16.17028140 10.83985920 7.14524430 16.40007720 12.57824300 7.45963950 18.20982660 16.48322340 7.16262540 18.29414670 15.58494060 8.69716725 17.27035170 14.99109520 7.37519595 19.77139320 14.99828140 4.70640780 21.09871590 15.99356620 7.83686895 19.80146040 8.30222120 5.38120290 20.63039430 7.99582620 7.65393585 16.25521320 5.73500220 6.26964690 17.26361490 7.23270160 4.58263185 16.23971310 8.28160020 8.79418020 16.83870930 5.90575540 8.87707710 18.60877200 8.64061860 10.23017220 19.22160810 7.08661340 10.20207600 19.29842100 5.34277560 4.55366310 18.84651000 4.36622360 5.83613610 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2378 Maximum index for augmentation-charges 1421 (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) : 0.1447195E+04 (-0.4419348E+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 = 13801.40906867 -Hartree energ DENC = -19320.12919766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72172083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02421349 eigenvalues EBANDS = -1103.68054908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.19520843 eV energy without entropy = 1447.17099494 energy(sigma->0) = 1447.18713727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223050E+04 (-0.1145897E+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 = 13801.40906867 -Hartree energ DENC = -19320.12919766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72172083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03573985 eigenvalues EBANDS = -2326.74241852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.14486536 eV energy without entropy = 224.10912551 energy(sigma->0) = 224.13295207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872273E+03 (-0.5837941E+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 = 13801.40906867 -Hartree energ DENC = -19320.12919766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72172083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03447017 eigenvalues EBANDS = -2913.96843328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08241909 eV energy without entropy = -363.11688926 energy(sigma->0) = -363.09390915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042832E+02 (-0.7015310E+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 = 13801.40906867 -Hartree energ DENC = -19320.12919766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72172083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928562 eigenvalues EBANDS = -2984.40156456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51073492 eV energy without entropy = -433.55002053 energy(sigma->0) = -433.52383012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1571968E+01 (-0.1569473E+01) number of electron 184.0000068 magnetization augmentation part 8.2860741 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -19320.12919766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72172083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946420 eigenvalues EBANDS = -2985.97371095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08270272 eV energy without entropy = -435.12216692 energy(sigma->0) = -435.09585746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598096E+02 (-0.1480561E+02) number of electron 184.0000052 magnetization augmentation part 6.3921080 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -19748.90203127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03481123 PAW double counting = 10121.24362739 -9975.75167410 entropy T*S EENTRO = 0.04877531 eigenvalues EBANDS = -2531.42602764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10174481 eV energy without entropy = -389.15052012 energy(sigma->0) = -389.11800325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471574E+01 (-0.1360342E+01) number of electron 184.0000049 magnetization augmentation part 6.0994819 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -19891.73472966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25337791 PAW double counting = 15013.38126053 -14868.60915496 entropy T*S EENTRO = 0.02762396 eigenvalues EBANDS = -2392.59932275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63017070 eV energy without entropy = -385.65779467 energy(sigma->0) = -385.63937869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478567E+01 (-0.2118924E+00) number of electron 184.0000050 magnetization augmentation part 6.1960474 magnetization Broyden mixing: rms(total) = 0.43340E+00 rms(broyden)= 0.43332E+00 rms(prec ) = 0.45301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.2733 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -19964.83657927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24070097 PAW double counting = 17227.86489959 -17083.30234095 entropy T*S EENTRO = 0.04013873 eigenvalues EBANDS = -2321.80919678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15160345 eV energy without entropy = -384.19174218 energy(sigma->0) = -384.16498303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5415276E+00 (-0.1760847E+00) number of electron 184.0000050 magnetization augmentation part 6.1675468 magnetization Broyden mixing: rms(total) = 0.13851E+00 rms(broyden)= 0.13834E+00 rms(prec ) = 0.15703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.2890 1.0840 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20047.65376915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44950584 PAW double counting = 18915.14028193 -18770.88696566 entropy T*S EENTRO = 0.02377373 eigenvalues EBANDS = -2242.33367679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61007583 eV energy without entropy = -383.63384956 energy(sigma->0) = -383.61800041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6983770E-01 (-0.2948987E-01) number of electron 184.0000050 magnetization augmentation part 6.1598732 magnetization Broyden mixing: rms(total) = 0.10508E+00 rms(broyden)= 0.10489E+00 rms(prec ) = 0.12200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 2.3093 1.0819 1.0399 0.7601 0.7601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20063.73233149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86482255 PAW double counting = 18974.16885234 -18829.88477448 entropy T*S EENTRO = 0.03393131 eigenvalues EBANDS = -2226.64151262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54023812 eV energy without entropy = -383.57416943 energy(sigma->0) = -383.55154856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2129527E-01 (-0.2851731E-01) number of electron 184.0000050 magnetization augmentation part 6.1551176 magnetization Broyden mixing: rms(total) = 0.99219E-01 rms(broyden)= 0.99020E-01 rms(prec ) = 0.11668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 2.2466 1.3294 1.0911 1.0911 0.9064 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20072.87480724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07743539 PAW double counting = 18999.15790150 -18854.85002959 entropy T*S EENTRO = 0.03905534 eigenvalues EBANDS = -2217.71927252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51894285 eV energy without entropy = -383.55799819 energy(sigma->0) = -383.53196130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2727489E-01 (-0.2231917E-01) number of electron 184.0000050 magnetization augmentation part 6.1587838 magnetization Broyden mixing: rms(total) = 0.89493E-01 rms(broyden)= 0.89228E-01 rms(prec ) = 0.10296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 2.0927 1.8435 1.0618 1.0618 0.7404 0.7404 0.3322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20087.41139214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30117881 PAW double counting = 18981.14924995 -18836.78365455 entropy T*S EENTRO = 0.04550188 eigenvalues EBANDS = -2203.44332618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49166796 eV energy without entropy = -383.53716983 energy(sigma->0) = -383.50683525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1552409E-01 (-0.1726318E-01) number of electron 184.0000050 magnetization augmentation part 6.1537762 magnetization Broyden mixing: rms(total) = 0.67801E-01 rms(broyden)= 0.67519E-01 rms(prec ) = 0.80597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.1355 2.1355 1.0981 1.0981 0.7475 0.7475 0.4463 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20097.19864892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48352013 PAW double counting = 18973.20485662 -18828.81667492 entropy T*S EENTRO = 0.04552250 eigenvalues EBANDS = -2193.84549356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47614387 eV energy without entropy = -383.52166637 energy(sigma->0) = -383.49131804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1228841E-01 (-0.2273573E-02) number of electron 184.0000050 magnetization augmentation part 6.1521863 magnetization Broyden mixing: rms(total) = 0.32903E-01 rms(broyden)= 0.32694E-01 rms(prec ) = 0.43715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 2.6209 2.6209 1.1021 1.1021 0.9008 0.9008 0.8679 0.3988 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20109.42789509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68757071 PAW double counting = 18966.94091310 -18822.52544932 entropy T*S EENTRO = 0.04358096 eigenvalues EBANDS = -2181.83335009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46385546 eV energy without entropy = -383.50743642 energy(sigma->0) = -383.47838245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2486280E-02 (-0.1250858E-02) number of electron 184.0000050 magnetization augmentation part 6.1500235 magnetization Broyden mixing: rms(total) = 0.18795E-01 rms(broyden)= 0.18756E-01 rms(prec ) = 0.26351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.9943 2.5871 1.1454 1.1454 1.0947 0.9349 0.9349 0.6112 0.4120 0.4120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20127.98331978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95765868 PAW double counting = 18943.20851070 -18798.75632155 entropy T*S EENTRO = 0.04472535 eigenvalues EBANDS = -2163.58339685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46136918 eV energy without entropy = -383.50609453 energy(sigma->0) = -383.47627763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6462122E-02 (-0.6340178E-03) number of electron 184.0000050 magnetization augmentation part 6.1484295 magnetization Broyden mixing: rms(total) = 0.19332E-01 rms(broyden)= 0.19318E-01 rms(prec ) = 0.24456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2526 3.4827 2.5393 1.2244 1.2244 0.9945 0.9945 0.9296 0.7903 0.7903 0.4043 0.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20136.36925831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04684524 PAW double counting = 18927.83499988 -18783.37607738 entropy T*S EENTRO = 0.04675527 eigenvalues EBANDS = -2155.30187028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46783130 eV energy without entropy = -383.51458657 energy(sigma->0) = -383.48341639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8405633E-02 (-0.2846321E-03) number of electron 184.0000050 magnetization augmentation part 6.1480727 magnetization Broyden mixing: rms(total) = 0.16670E-01 rms(broyden)= 0.16607E-01 rms(prec ) = 0.20264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 3.7533 2.5106 1.2627 1.2627 1.2212 1.0231 1.0231 0.7614 0.7614 0.6380 0.4079 0.4079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20143.78569277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09725313 PAW double counting = 18910.05827142 -18765.59102281 entropy T*S EENTRO = 0.04926864 eigenvalues EBANDS = -2147.95508880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47623694 eV energy without entropy = -383.52550557 energy(sigma->0) = -383.49265981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6733029E-02 (-0.2626010E-03) number of electron 184.0000050 magnetization augmentation part 6.1475035 magnetization Broyden mixing: rms(total) = 0.13304E-01 rms(broyden)= 0.13281E-01 rms(prec ) = 0.16136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 3.8010 2.5348 1.4617 1.4617 1.0619 1.0619 0.9889 0.9889 0.8398 0.8398 0.6123 0.4071 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20148.05825480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12582642 PAW double counting = 18907.16955344 -18762.70263655 entropy T*S EENTRO = 0.05087577 eigenvalues EBANDS = -2143.71910852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48296997 eV energy without entropy = -383.53384573 energy(sigma->0) = -383.49992855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6978567E-02 (-0.3151638E-03) number of electron 184.0000050 magnetization augmentation part 6.1478979 magnetization Broyden mixing: rms(total) = 0.12912E-01 rms(broyden)= 0.12889E-01 rms(prec ) = 0.14723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 4.0696 2.5292 1.9629 1.1978 1.0250 1.0250 1.0169 1.0169 0.8113 0.8113 0.6358 0.6358 0.4076 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20150.41239568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12596985 PAW double counting = 18909.62520177 -18765.15861476 entropy T*S EENTRO = 0.04974065 eigenvalues EBANDS = -2141.37062463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48994853 eV energy without entropy = -383.53968918 energy(sigma->0) = -383.50652875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3407244E-02 (-0.1069115E-03) number of electron 184.0000050 magnetization augmentation part 6.1478473 magnetization Broyden mixing: rms(total) = 0.10173E-01 rms(broyden)= 0.10164E-01 rms(prec ) = 0.11439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 4.5558 2.5240 2.2874 0.9950 0.9950 1.1261 1.0883 1.0883 0.8708 0.8708 0.8102 0.8102 0.4074 0.4074 0.5029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20152.50759395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13829192 PAW double counting = 18909.49829884 -18765.03143261 entropy T*S EENTRO = 0.04989368 eigenvalues EBANDS = -2139.29158792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49335578 eV energy without entropy = -383.54324946 energy(sigma->0) = -383.50998700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3315959E-02 (-0.8414433E-04) number of electron 184.0000050 magnetization augmentation part 6.1477497 magnetization Broyden mixing: rms(total) = 0.10009E-01 rms(broyden)= 0.99917E-02 rms(prec ) = 0.11513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 5.1934 2.7708 2.3838 1.3295 1.2156 1.2156 1.0646 1.0646 0.8164 0.8164 0.8061 0.8061 0.4075 0.4075 0.6493 0.6493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20154.38948254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14873987 PAW double counting = 18909.19447977 -18764.72728413 entropy T*S EENTRO = 0.05040584 eigenvalues EBANDS = -2137.42430481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49667174 eV energy without entropy = -383.54707758 energy(sigma->0) = -383.51347368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5577145E-02 (-0.9664755E-04) number of electron 184.0000050 magnetization augmentation part 6.1474666 magnetization Broyden mixing: rms(total) = 0.55644E-02 rms(broyden)= 0.55302E-02 rms(prec ) = 0.63969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 5.8459 2.7999 2.4011 1.3991 1.3355 1.3355 0.8929 0.8929 0.9918 0.9918 0.9103 0.9103 0.4074 0.4074 0.6026 0.6161 0.6161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20156.01970670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14815423 PAW double counting = 18911.56359395 -18767.09600226 entropy T*S EENTRO = 0.04977157 eigenvalues EBANDS = -2135.79883394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50224888 eV energy without entropy = -383.55202045 energy(sigma->0) = -383.51883940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3120485E-02 (-0.1958846E-04) number of electron 184.0000050 magnetization augmentation part 6.1475033 magnetization Broyden mixing: rms(total) = 0.35758E-02 rms(broyden)= 0.35746E-02 rms(prec ) = 0.41888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 6.4548 3.0774 2.4226 1.2611 1.2611 1.2875 1.2484 1.2484 1.0098 1.0098 0.8078 0.8078 0.8401 0.4075 0.4075 0.6702 0.6702 0.6186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20156.83417959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14689039 PAW double counting = 18912.39776753 -18767.92926056 entropy T*S EENTRO = 0.04987416 eigenvalues EBANDS = -2134.98723557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50536937 eV energy without entropy = -383.55524353 energy(sigma->0) = -383.52199409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3134289E-02 (-0.1502264E-04) number of electron 184.0000050 magnetization augmentation part 6.1474785 magnetization Broyden mixing: rms(total) = 0.24714E-02 rms(broyden)= 0.24653E-02 rms(prec ) = 0.28479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 6.9472 3.2340 2.3895 2.3895 1.3864 1.3864 0.8442 0.8442 1.2126 1.0764 1.0764 0.8976 0.8976 0.8062 0.4075 0.4075 0.6101 0.6370 0.6370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20157.49156143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14450574 PAW double counting = 18914.30802915 -18769.83898406 entropy T*S EENTRO = 0.04991752 eigenvalues EBANDS = -2134.33118484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50850365 eV energy without entropy = -383.55842118 energy(sigma->0) = -383.52514283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2536218E-02 (-0.2641683E-04) number of electron 184.0000050 magnetization augmentation part 6.1476561 magnetization Broyden mixing: rms(total) = 0.39173E-02 rms(broyden)= 0.39068E-02 rms(prec ) = 0.43543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 7.5141 3.5024 2.3117 2.3117 1.3104 1.3104 1.2903 0.8247 0.8247 0.9757 0.9757 1.0271 1.0271 0.4075 0.4075 0.6888 0.6888 0.7508 0.7508 0.6052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20157.76700596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13977046 PAW double counting = 18914.97468814 -18770.50454231 entropy T*S EENTRO = 0.05024844 eigenvalues EBANDS = -2134.05497291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51103987 eV energy without entropy = -383.56128832 energy(sigma->0) = -383.52778935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5817356E-03 (-0.4146833E-05) number of electron 184.0000050 magnetization augmentation part 6.1474984 magnetization Broyden mixing: rms(total) = 0.18049E-02 rms(broyden)= 0.17994E-02 rms(prec ) = 0.19891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 7.6782 3.8119 2.4349 2.4349 1.3481 1.3481 1.3950 0.8148 0.8148 1.1892 1.0271 1.0271 0.9966 0.8457 0.8457 0.4075 0.4075 0.6503 0.6503 0.7387 0.6197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20157.91876880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13915106 PAW double counting = 18914.90767655 -18770.43782637 entropy T*S EENTRO = 0.05014187 eigenvalues EBANDS = -2133.90277019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51162161 eV energy without entropy = -383.56176348 energy(sigma->0) = -383.52833557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8310232E-03 (-0.6396027E-05) number of electron 184.0000050 magnetization augmentation part 6.1473718 magnetization Broyden mixing: rms(total) = 0.67476E-03 rms(broyden)= 0.66747E-03 rms(prec ) = 0.81291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 7.7329 4.4026 2.4053 2.4053 1.6807 1.3697 1.3697 1.0833 1.0833 1.1502 1.1502 0.8183 0.8183 0.8779 0.8779 0.4075 0.4075 0.6523 0.6523 0.7348 0.7348 0.6141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20157.96131739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13767627 PAW double counting = 18915.15399032 -18770.68441588 entropy T*S EENTRO = 0.05001924 eigenvalues EBANDS = -2133.85917946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51245263 eV energy without entropy = -383.56247187 energy(sigma->0) = -383.52912571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4107060E-03 (-0.1459224E-05) number of electron 184.0000050 magnetization augmentation part 6.1473679 magnetization Broyden mixing: rms(total) = 0.68270E-03 rms(broyden)= 0.68161E-03 rms(prec ) = 0.77950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5542 8.1522 4.6579 2.5556 2.5556 1.8105 1.5275 1.3339 1.3339 1.0858 1.0858 0.8153 0.8153 0.8988 0.8988 0.9921 0.9921 0.4075 0.4075 0.6539 0.6539 0.7490 0.7490 0.6153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20157.99647003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13705770 PAW double counting = 18915.48701339 -18771.01766727 entropy T*S EENTRO = 0.04999183 eigenvalues EBANDS = -2133.82356323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51286334 eV energy without entropy = -383.56285517 energy(sigma->0) = -383.52952728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2512005E-03 (-0.8849998E-06) number of electron 184.0000050 magnetization augmentation part 6.1473721 magnetization Broyden mixing: rms(total) = 0.55904E-03 rms(broyden)= 0.55793E-03 rms(prec ) = 0.62160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 8.2414 4.9951 2.6023 2.6023 1.9337 1.9337 1.3498 1.3498 0.8192 0.8192 0.9984 0.9984 1.0554 1.0554 0.9413 0.9413 0.4075 0.4075 0.9003 0.7940 0.7940 0.6554 0.6554 0.6154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20158.04068589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13673782 PAW double counting = 18914.86401161 -18770.39465688 entropy T*S EENTRO = 0.05000674 eigenvalues EBANDS = -2133.77930221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51311454 eV energy without entropy = -383.56312128 energy(sigma->0) = -383.52978345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1436803E-03 (-0.9310351E-06) number of electron 184.0000050 magnetization augmentation part 6.1473990 magnetization Broyden mixing: rms(total) = 0.35388E-03 rms(broyden)= 0.35190E-03 rms(prec ) = 0.40319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6263 8.3707 5.6491 2.6762 2.6762 2.4824 2.0258 1.3441 1.3441 1.1079 1.1079 0.8191 0.8191 1.1209 1.1209 0.9223 0.9223 0.9417 0.9417 0.4075 0.4075 0.7629 0.7629 0.6546 0.6546 0.6145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20158.06335471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13679057 PAW double counting = 18914.65965802 -18770.19030979 entropy T*S EENTRO = 0.05004990 eigenvalues EBANDS = -2133.75686648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51325822 eV energy without entropy = -383.56330812 energy(sigma->0) = -383.52994152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8504924E-04 (-0.3982278E-06) number of electron 184.0000050 magnetization augmentation part 6.1473838 magnetization Broyden mixing: rms(total) = 0.20955E-03 rms(broyden)= 0.20938E-03 rms(prec ) = 0.23336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6283 8.5579 5.8510 3.0503 2.4921 2.1871 2.1871 1.3491 1.3491 1.3269 1.3269 0.8193 0.8193 1.0198 1.0198 0.9279 0.9279 0.9966 0.9966 0.4075 0.4075 0.8961 0.6553 0.6553 0.7469 0.7469 0.6147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20158.07782511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13679367 PAW double counting = 18914.74528082 -18770.27600185 entropy T*S EENTRO = 0.05003458 eigenvalues EBANDS = -2133.74239965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51334327 eV energy without entropy = -383.56337785 energy(sigma->0) = -383.53002146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2478585E-04 (-0.1336997E-06) number of electron 184.0000050 magnetization augmentation part 6.1473862 magnetization Broyden mixing: rms(total) = 0.10430E-03 rms(broyden)= 0.10389E-03 rms(prec ) = 0.12130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6369 8.5496 5.9743 3.0080 2.4932 2.4932 2.5499 1.3569 1.3569 1.3654 1.3654 1.0772 1.0772 0.8193 0.8193 0.8994 0.8994 1.0023 1.0023 0.4075 0.4075 0.8942 0.8942 0.6549 0.6549 0.7799 0.7799 0.6147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20158.08089168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13671595 PAW double counting = 18914.74600003 -18770.27666127 entropy T*S EENTRO = 0.05003052 eigenvalues EBANDS = -2133.73933587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51336805 eV energy without entropy = -383.56339858 energy(sigma->0) = -383.53004489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2255641E-04 (-0.8218236E-07) number of electron 184.0000050 magnetization augmentation part 6.1473888 magnetization Broyden mixing: rms(total) = 0.84088E-04 rms(broyden)= 0.83817E-04 rms(prec ) = 0.97210E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6700 8.7681 6.3412 3.6995 2.5568 2.3942 2.3942 1.5752 1.5752 1.3382 1.3382 0.8193 0.8193 1.2450 1.0878 1.0878 0.9084 0.9084 0.4075 0.4075 0.9744 0.9744 0.6550 0.6550 0.8348 0.8348 0.7733 0.7733 0.6146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20158.08204682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13663727 PAW double counting = 18914.77276914 -18770.30341327 entropy T*S EENTRO = 0.05003222 eigenvalues EBANDS = -2133.73814342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51339061 eV energy without entropy = -383.56342283 energy(sigma->0) = -383.53006802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1384890E-04 (-0.6662240E-07) number of electron 184.0000050 magnetization augmentation part 6.1473913 magnetization Broyden mixing: rms(total) = 0.70606E-04 rms(broyden)= 0.70566E-04 rms(prec ) = 0.76834E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6722 8.7799 6.4616 3.8156 2.4626 2.2885 2.2885 2.2278 1.3812 1.3812 1.3596 1.3596 0.8192 0.8192 1.0584 1.0584 1.0495 1.0495 0.9114 0.9114 0.4075 0.4075 0.9634 0.9634 0.6549 0.6549 0.8069 0.7682 0.7682 0.6147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20158.08948894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13669136 PAW double counting = 18914.71476004 -18770.24540682 entropy T*S EENTRO = 0.05002970 eigenvalues EBANDS = -2133.73076407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51340446 eV energy without entropy = -383.56343416 energy(sigma->0) = -383.53008103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4740687E-05 (-0.2597609E-07) number of electron 184.0000050 magnetization augmentation part 6.1473913 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40906867 -Hartree energ DENC = -20158.09103107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13670288 PAW double counting = 18914.68135357 -18770.21199062 entropy T*S EENTRO = 0.05003343 eigenvalues EBANDS = -2133.72925167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51340920 eV energy without entropy = -383.56344263 energy(sigma->0) = -383.53008701 -------------------------------------------------------------------------------------------------------- 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 -57.5915 2 -57.4336 3 -57.9704 4 -57.6503 5 -57.5626 6 -58.0252 7 -93.0762 8 -93.5277 9 -93.0615 10 -92.7961 11 -92.7838 12 -93.1716 13 -93.5775 14 -93.1384 15 -92.8343 16 -92.8009 17 -79.3776 18 -79.7215 19 -80.4349 20 -80.2501 21 -79.4957 22 -79.8107 23 -80.5029 24 -80.2962 25 -71.9852 26 -72.2388 27 -72.2555 28 -71.9489 29 -72.1631 30 -72.3428 31 -41.7050 32 -41.6118 33 -43.4179 34 -41.2283 35 -41.1852 36 -41.2870 37 -41.7666 38 -41.8026 39 -41.7395 40 -44.7557 41 -44.6907 42 -39.7607 43 -39.7327 44 -39.6970 45 -39.7699 46 -39.7315 47 -39.8119 48 -42.9309 49 -42.9465 50 -42.9196 51 -42.9689 52 -41.7676 53 -41.6776 54 -43.5359 55 -41.3683 56 -41.3055 57 -41.4440 58 -41.8205 59 -41.8506 60 -41.7993 61 -44.8274 62 -44.7374 63 -39.9216 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5065.31364 3577.67703 5158.40551 589.54821 -453.28633 1367.34273 Hartree 7062.92812 5705.97478 7389.19212 491.14257 -380.25191 1324.19936 E(xc) -723.79976 -724.02166 -723.83885 0.28001 -0.29726 -0.11478 Local -14120.01738-11272.77745-14514.53971 -1072.64914 811.92654 -2693.38484 n-local -65.31368 -63.00425 -64.64409 0.02040 -0.27992 -1.18509 augment 10.95963 10.21528 10.06951 -0.36778 1.46718 -0.06345 Kinetic 2745.84991 2742.05240 2721.25758 -7.79838 20.66810 3.22433 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3167746 -11.1211230 -11.3351900 0.1758909 -0.0535928 0.0182578 in kB -2.0146089 -1.9797790 -2.0178872 0.0313120 -0.0095406 0.0032503 external PRESSURE = -2.0040917 kB Pullay 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0.203E-03 0.561E-05 -.749E+02 0.570E+02 -.445E+02 0.805E+02 -.612E+02 0.459E+02 -.567E+01 0.415E+01 -.147E+01 0.169E-03 -.110E-03 -.214E-04 -.695E+02 0.113E+02 0.645E+02 0.747E+02 -.979E+01 -.693E+02 -.515E+01 -.153E+01 0.478E+01 -.707E-04 -.566E-05 0.940E-04 -.344E+02 0.827E+02 -.332E+02 0.364E+02 -.881E+02 0.375E+02 -.195E+01 0.538E+01 -.431E+01 -.307E-04 0.104E-03 -.636E-04 ----------------------------------------------------------------------------------------------- 0.391E+02 -.584E+02 -.318E+02 0.568E-13 -.384E-12 0.497E-13 -.391E+02 0.584E+02 0.318E+02 0.115E-02 -.253E-03 -.350E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07542 10.58339 4.58509 -0.007602 0.006648 0.002668 7.63439 7.98012 3.85218 -0.002383 0.007926 -0.000155 3.72844 9.15934 3.10382 -0.002915 0.004588 0.000371 19.73048 12.73270 7.60549 0.000191 -0.003784 -0.006341 16.83270 11.57877 7.62190 -0.004041 -0.002580 0.012086 18.23221 15.47445 7.60320 0.002787 0.010711 0.001747 7.69364 9.84408 3.95733 -0.015651 -0.003901 0.002536 4.67424 10.75388 3.37053 0.001682 -0.005558 -0.011032 10.43696 10.82764 5.09832 0.002506 0.014922 -0.006290 13.11280 9.53899 5.11037 0.003147 -0.006334 0.001711 10.86777 8.48575 6.96484 0.006856 -0.005566 -0.002664 18.54571 11.45589 6.88647 -0.003104 0.011620 0.000231 19.65945 14.46542 6.93247 0.014310 0.005180 -0.001455 19.45508 8.40356 6.83218 0.002687 0.005515 0.004530 17.50828 6.37572 5.77629 -0.008641 -0.002500 0.006952 17.35539 7.29380 8.70178 0.001082 -0.002129 -0.016654 8.07236 10.50835 2.49123 -0.010256 -0.006990 -0.005332 8.89199 10.24942 5.02262 0.015089 -0.007119 -0.004630 5.40935 11.26974 1.95598 0.000887 -0.003777 -0.004589 3.61388 11.97725 3.77298 -0.000618 -0.007396 0.011553 18.47774 11.62145 5.24178 0.004064 -0.005933 0.001821 19.13628 9.96069 7.25054 0.013090 -0.003693 0.007037 19.52985 14.25078 5.27570 0.019773 -0.005106 -0.004883 21.08883 15.29257 7.16763 -0.022709 0.004624 -0.001900 11.47934 9.56949 5.72285 0.008314 0.005497 -0.001201 9.99437 9.24243 8.24594 0.000996 -0.002740 0.002204 13.77196 11.13368 5.20315 0.004922 -0.009098 -0.010386 18.09499 7.35962 7.10390 -0.003836 0.001919 0.009752 18.41119 7.66880 10.00573 -0.003003 0.003262 0.005852 18.55983 5.12179 5.21738 -0.002406 -0.004764 0.004109 5.72686 10.01153 5.46269 0.002177 0.000157 -0.009125 6.30984 11.60016 4.94812 0.005844 0.000247 -0.006309 7.30490 10.90808 2.03012 0.004996 0.001502 -0.004150 7.47972 7.52144 4.84050 0.000644 -0.005497 -0.007298 8.58617 7.60067 3.45022 -0.000627 -0.009019 0.004637 6.83111 7.63820 3.18149 0.002332 0.001874 0.006589 2.93277 9.28256 2.35310 -0.001036 0.004684 -0.000844 3.26245 8.80403 4.03639 -0.002721 0.001873 0.003111 4.40067 8.36336 2.74943 0.000028 -0.001969 0.000496 4.85502 11.73198 1.30737 0.000349 -0.001915 0.006712 2.76258 11.72970 4.16460 0.004401 -0.001862 0.000963 10.92891 11.22740 3.74932 -0.004108 -0.002224 0.015733 10.40302 12.00534 6.01468 0.000746 -0.011286 -0.008627 13.83309 8.49041 5.89960 -0.006292 0.002886 -0.007876 13.17579 9.19249 3.65809 -0.000867 -0.000106 0.008130 9.92320 7.50237 6.36097 0.003450 0.003272 0.000332 12.05178 7.80107 7.55460 0.000639 -0.001617 -0.002719 9.04567 9.57163 8.08194 -0.001931 0.000889 0.001406 10.47508 9.84972 8.90643 -0.011542 -0.001990 -0.007095 14.45770 11.43196 4.51225 -0.007630 -0.002030 0.017721 13.94646 11.57616 6.10259 0.010578 0.005854 -0.001833 19.60629 12.76350 8.70163 0.004196 0.000858 0.001830 20.75230 12.35621 7.41859 -0.001606 0.011304 0.000914 18.84671 12.46871 4.91473 0.001358 0.005438 -0.004830 16.83812 11.37927 8.70409 -0.009194 0.004115 0.001025 16.17028 10.83986 7.14524 -0.001106 0.001415 0.004492 16.40008 12.57824 7.45964 -0.004076 -0.005173 0.001591 18.20983 16.48322 7.16263 -0.001577 -0.001091 -0.001103 18.29415 15.58494 8.69717 -0.001414 0.001603 0.004670 17.27035 14.99110 7.37520 -0.002719 0.002226 0.001307 19.77139 14.99828 4.70641 0.004648 0.003608 -0.004487 21.09872 15.99357 7.83687 0.000082 0.000292 -0.002239 19.80146 8.30222 5.38120 0.000184 0.000427 -0.001060 20.63039 7.99583 7.65394 0.005770 -0.001644 0.006495 16.25521 5.73500 6.26965 0.003661 0.007098 -0.003689 17.26361 7.23270 4.58263 -0.000903 0.000886 -0.001676 16.23971 8.28160 8.79418 -0.007571 -0.002064 0.002705 16.83871 5.90576 8.87708 0.001949 -0.010609 0.000015 18.60877 8.64062 10.23017 -0.001633 -0.000469 -0.003196 19.22161 7.08661 10.20208 0.005282 -0.000492 0.004247 19.29842 5.34278 4.55366 -0.001989 0.002736 -0.007581 18.84651 4.36622 5.83614 -0.007991 0.002370 -0.007032 ----------------------------------------------------------------------------------- total drift: -0.003062 -0.009745 -0.009872 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5134091990 eV energy without entropy= -383.5634426293 energy(sigma->0) = -383.53008701 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 717.092 User time (sec): 644.965 System time (sec): 72.127 Elapsed time (sec): 719.886 Maximum memory used (kb): 1305032. Average memory used (kb): N/A Minor page faults: 401299 Major page faults: 0 Voluntary context switches: 12914