vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:17:48 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.140- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.484 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.536 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205084980 0.528709460 0.309851060 0.257050520 0.398562140 0.260995540 0.126853430 0.457484450 0.211095150 0.655101870 0.637080230 0.502821350 0.558514750 0.579399880 0.504029760 0.605165990 0.774221320 0.502714430 0.259008760 0.491741920 0.268035060 0.158376530 0.537220410 0.228867070 0.350494450 0.540953420 0.344077040 0.439660050 0.476461960 0.344829170 0.364863250 0.423820890 0.468522480 0.615613550 0.573257110 0.454938000 0.652758750 0.723762260 0.458035840 0.645908350 0.420650890 0.451299150 0.581054850 0.319227870 0.380893570 0.575923890 0.365141170 0.575773580 0.271641530 0.524909490 0.170259070 0.299005010 0.511989550 0.339007460 0.182881160 0.563001560 0.134565190 0.123041510 0.598380180 0.255740270 0.613323330 0.581541610 0.345291140 0.635313290 0.498519670 0.479196680 0.648413740 0.712998730 0.347504990 0.700354050 0.765109320 0.473643430 0.385238230 0.478015760 0.385690190 0.335725020 0.461632670 0.553917400 0.461631700 0.556152140 0.351004140 0.600595890 0.368477350 0.469501390 0.611146660 0.383930940 0.662894980 0.616062060 0.256556800 0.343647420 0.193480970 0.500103250 0.368325370 0.212920690 0.579535840 0.334028070 0.246087590 0.544934450 0.139500500 0.251904690 0.375583550 0.326849520 0.288783850 0.379536940 0.234212590 0.230287920 0.381441780 0.216298710 0.100338410 0.463667960 0.161044810 0.111322300 0.439732340 0.273280980 0.149270710 0.417688120 0.187473160 0.164410170 0.586121120 0.091355990 0.094672180 0.586004280 0.281824290 0.366870180 0.560893100 0.254187120 0.349348780 0.599764720 0.405125930 0.463675830 0.424054030 0.397458940 0.441772570 0.459145960 0.248079720 0.333361670 0.374653200 0.428242470 0.404308550 0.389573000 0.507808440 0.304099910 0.478109020 0.542975870 0.351728490 0.492008510 0.597912820 0.484498610 0.571123260 0.305047340 0.467462980 0.578350320 0.410964850 0.650970020 0.638650940 0.575930530 0.689162680 0.618314530 0.490393840 0.625646390 0.623923100 0.323454700 0.558680090 0.569456470 0.576113370 0.536461660 0.542466140 0.472205280 0.544086800 0.629383280 0.493140370 0.604411120 0.824633680 0.473321400 0.607221280 0.779726840 0.575650900 0.573094790 0.750038250 0.487505520 0.656471480 0.750395630 0.309564320 0.700709410 0.800153330 0.518269710 0.657469180 0.415588830 0.354562940 0.685110590 0.400266850 0.506110430 0.539267920 0.287247340 0.413786640 0.572872100 0.362114790 0.301326870 0.538736020 0.414547050 0.582130750 0.558719300 0.295734740 0.587642310 0.617708680 0.432511830 0.677828930 0.638152230 0.354800990 0.675983770 0.640691190 0.267618260 0.299381020 0.625620760 0.218794180 0.384865070 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) 0.20508498 0.52870946 0.30985106 0.25705052 0.39856214 0.26099554 0.12685343 0.45748445 0.21109515 0.65510187 0.63708023 0.50282135 0.55851475 0.57939988 0.50402976 0.60516599 0.77422132 0.50271443 0.25900876 0.49174192 0.26803506 0.15837653 0.53722041 0.22886707 0.35049445 0.54095342 0.34407704 0.43966005 0.47646196 0.34482917 0.36486325 0.42382089 0.46852248 0.61561355 0.57325711 0.45493800 0.65275875 0.72376226 0.45803584 0.64590835 0.42065089 0.45129915 0.58105485 0.31922787 0.38089357 0.57592389 0.36514117 0.57577358 0.27164153 0.52490949 0.17025907 0.29900501 0.51198955 0.33900746 0.18288116 0.56300156 0.13456519 0.12304151 0.59838018 0.25574027 0.61332333 0.58154161 0.34529114 0.63531329 0.49851967 0.47919668 0.64841374 0.71299873 0.34750499 0.70035405 0.76510932 0.47364343 0.38523823 0.47801576 0.38569019 0.33572502 0.46163267 0.55391740 0.46163170 0.55615214 0.35100414 0.60059589 0.36847735 0.46950139 0.61114666 0.38393094 0.66289498 0.61606206 0.25655680 0.34364742 0.19348097 0.50010325 0.36832537 0.21292069 0.57953584 0.33402807 0.24608759 0.54493445 0.13950050 0.25190469 0.37558355 0.32684952 0.28878385 0.37953694 0.23421259 0.23028792 0.38144178 0.21629871 0.10033841 0.46366796 0.16104481 0.11132230 0.43973234 0.27328098 0.14927071 0.41768812 0.18747316 0.16441017 0.58612112 0.09135599 0.09467218 0.58600428 0.28182429 0.36687018 0.56089310 0.25418712 0.34934878 0.59976472 0.40512593 0.46367583 0.42405403 0.39745894 0.44177257 0.45914596 0.24807972 0.33336167 0.37465320 0.42824247 0.40430855 0.38957300 0.50780844 0.30409991 0.47810902 0.54297587 0.35172849 0.49200851 0.59791282 0.48449861 0.57112326 0.30504734 0.46746298 0.57835032 0.41096485 0.65097002 0.63865094 0.57593053 0.68916268 0.61831453 0.49039384 0.62564639 0.62392310 0.32345470 0.55868009 0.56945647 0.57611337 0.53646166 0.54246614 0.47220528 0.54408680 0.62938328 0.49314037 0.60441112 0.82463368 0.47332140 0.60722128 0.77972684 0.57565090 0.57309479 0.75003825 0.48750552 0.65647148 0.75039563 0.30956432 0.70070941 0.80015333 0.51826971 0.65746918 0.41558883 0.35456294 0.68511059 0.40026685 0.50611043 0.53926792 0.28724734 0.41378664 0.57287210 0.36211479 0.30132687 0.53873602 0.41454705 0.58213075 0.55871930 0.29573474 0.58764231 0.61770868 0.43251183 0.67782893 0.63815223 0.35480099 0.67598377 0.64069119 0.26761826 0.29938102 0.62562076 0.21879418 0.38486507 position of ions in cartesian coordinates (Angst): 6.15254940 10.57418920 4.64776590 7.71151560 7.97124280 3.91493310 3.80560290 9.14968900 3.16642725 19.65305610 12.74160460 7.54232025 16.75544250 11.58799760 7.56044640 18.15497970 15.48442640 7.54071645 7.77026280 9.83483840 4.02052590 4.75129590 10.74440820 3.43300605 10.51483350 10.81906840 5.16115560 13.18980150 9.52923920 5.17243755 10.94589750 8.47641780 7.02783720 18.46840650 11.46514220 6.82407000 19.58276250 14.47524520 6.87053760 19.37725050 8.41301780 6.76948725 17.43164550 6.38455740 5.71340355 17.27771670 7.30282340 8.63660370 8.14924590 10.49818980 2.55388605 8.97015030 10.23979100 5.08511190 5.48643480 11.26003120 2.01847785 3.69124530 11.96760360 3.83610405 18.39969990 11.63083220 5.17936710 19.05939870 9.97039340 7.18795020 19.45241220 14.25997460 5.21257485 21.01062150 15.30218640 7.10465145 11.55714690 9.56031520 5.78535285 10.07175060 9.23265340 8.30876100 13.84895100 11.12304280 5.26506210 18.01787670 7.36954700 7.04252085 18.33439980 7.67861880 9.94342470 18.48186180 5.13113600 5.15471130 5.80442910 10.00206500 5.52488055 6.38762070 11.59071680 5.01042105 7.38262770 10.89868900 2.09250750 7.55714070 7.51167100 4.90274280 8.66351550 7.59073880 3.51318885 6.90863760 7.62883560 3.24448065 3.01015230 9.27335920 2.41567215 3.33966900 8.79464680 4.09921470 4.47812130 8.35376240 2.81209740 4.93230510 11.72242240 1.37033985 2.84016540 11.72008560 4.22736435 11.00610540 11.21786200 3.81280680 10.48046340 11.99529440 6.07688895 13.91027490 8.48108060 5.96188410 13.25317710 9.18291920 3.72119580 10.00085010 7.49306400 6.42363705 12.12925650 7.79146000 7.61712660 9.12299730 9.56218040 8.14463805 10.55185470 9.84017020 8.96869230 14.53495830 11.42246520 4.57571010 14.02388940 11.56700640 6.16447275 19.52910060 12.77301880 8.63895795 20.67488040 12.36629060 7.35590760 18.76939170 12.47846200 4.85182050 16.76040270 11.38912940 8.64170055 16.09384980 10.84932280 7.08307920 16.32260400 12.58766560 7.39710555 18.13233360 16.49267360 7.09982100 18.21663840 15.59453680 8.63476350 17.19284370 15.00076500 7.31258280 19.69414440 15.00791260 4.64346480 21.02128230 16.00306660 7.77404565 19.72407540 8.31177660 5.31844410 20.55331770 8.00533700 7.59165645 16.17803760 5.74494680 6.20679960 17.18616300 7.24229580 4.51990305 16.16208060 8.29094100 8.73196125 16.76157900 5.91469480 8.81463465 18.53126040 8.65023660 10.16743395 19.14456690 7.09601980 10.13975655 19.22073570 5.35236520 4.49071530 18.76862280 4.37588360 5.77297605 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 1426 (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) : 0.1448023E+04 (-0.4419289E+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 = 13993.31096094 -Hartree energ DENC = -19511.80350272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77720200 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00833549 eigenvalues EBANDS = -1103.11984611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.02310178 eV energy without entropy = 1448.01476629 energy(sigma->0) = 1448.02032329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223569E+04 (-0.1146957E+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 = 13993.31096094 -Hartree energ DENC = -19511.80350272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77720200 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05701275 eigenvalues EBANDS = -2326.73727676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.45434840 eV energy without entropy = 224.39733564 energy(sigma->0) = 224.43534415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872977E+03 (-0.5841646E+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 = 13993.31096094 -Hartree energ DENC = -19511.80350272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77720200 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03504129 eigenvalues EBANDS = -2914.01302970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.84337600 eV energy without entropy = -362.87841729 energy(sigma->0) = -362.85505643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061325E+02 (-0.7037539E+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 = 13993.31096094 -Hartree energ DENC = -19511.80350272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77720200 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03929076 eigenvalues EBANDS = -2984.63052845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45662529 eV energy without entropy = -433.49591605 energy(sigma->0) = -433.46972221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584192E+01 (-0.1581599E+01) number of electron 184.0000035 magnetization augmentation part 8.2857938 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -19511.80350272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77720200 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03950155 eigenvalues EBANDS = -2986.21493150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04081754 eV energy without entropy = -435.08031910 energy(sigma->0) = -435.05398473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595536E+02 (-0.1480047E+02) number of electron 184.0000030 magnetization augmentation part 6.3916392 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -19940.49789811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08472148 PAW double counting = 10121.64512458 -9976.15290409 entropy T*S EENTRO = 0.04961093 eigenvalues EBANDS = -2531.76677666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08545534 eV energy without entropy = -389.13506627 energy(sigma->0) = -389.10199232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466555E+01 (-0.1340984E+01) number of electron 184.0000029 magnetization augmentation part 6.1004624 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20083.28109323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29308833 PAW double counting = 15012.49477372 -14867.72328633 entropy T*S EENTRO = 0.02975621 eigenvalues EBANDS = -2392.98480577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61890055 eV energy without entropy = -385.64865675 energy(sigma->0) = -385.62881928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1478965E+01 (-0.2011918E+00) number of electron 184.0000030 magnetization augmentation part 6.1958647 magnetization Broyden mixing: rms(total) = 0.42983E+00 rms(broyden)= 0.42976E+00 rms(prec ) = 0.44919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.2734 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20156.70718816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29451715 PAW double counting = 17238.53313128 -17093.97293664 entropy T*S EENTRO = 0.04658733 eigenvalues EBANDS = -2321.88671265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13993515 eV energy without entropy = -384.18652249 energy(sigma->0) = -384.15546427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5454523E+00 (-0.1314034E+00) number of electron 184.0000029 magnetization augmentation part 6.1671783 magnetization Broyden mixing: rms(total) = 0.11915E+00 rms(broyden)= 0.11902E+00 rms(prec ) = 0.13774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.3007 1.0943 0.9475 0.9475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20239.45649590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48460751 PAW double counting = 18918.36066114 -18774.10770442 entropy T*S EENTRO = 0.02859720 eigenvalues EBANDS = -2242.45681494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59448287 eV energy without entropy = -383.62308007 energy(sigma->0) = -383.60401527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6365205E-01 (-0.1491310E-01) number of electron 184.0000029 magnetization augmentation part 6.1585099 magnetization Broyden mixing: rms(total) = 0.10017E+00 rms(broyden)= 0.10006E+00 rms(prec ) = 0.11714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 2.3091 1.0911 1.0541 0.8543 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20257.07517955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95261143 PAW double counting = 18986.36137475 -18842.07745323 entropy T*S EENTRO = 0.04186152 eigenvalues EBANDS = -2225.28671228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53083083 eV energy without entropy = -383.57269235 energy(sigma->0) = -383.54478467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1545578E-01 (-0.3288870E-01) number of electron 184.0000030 magnetization augmentation part 6.1550324 magnetization Broyden mixing: rms(total) = 0.10719E+00 rms(broyden)= 0.10696E+00 rms(prec ) = 0.12457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 2.2448 1.3363 1.1115 1.1115 0.9115 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20266.55403915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14257040 PAW double counting = 19001.29224556 -18856.97690576 entropy T*S EENTRO = 0.04745601 eigenvalues EBANDS = -2216.01936865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51537504 eV energy without entropy = -383.56283105 energy(sigma->0) = -383.53119371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1671104E-01 (-0.2872155E-01) number of electron 184.0000030 magnetization augmentation part 6.1591855 magnetization Broyden mixing: rms(total) = 0.11344E+00 rms(broyden)= 0.11311E+00 rms(prec ) = 0.12732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 2.1260 1.8053 1.0606 1.0606 0.7257 0.7257 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20279.56916993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33778877 PAW double counting = 18984.29749478 -18839.93089535 entropy T*S EENTRO = 0.05064421 eigenvalues EBANDS = -2203.23719303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49866400 eV energy without entropy = -383.54930821 energy(sigma->0) = -383.51554541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3004094E-01 (-0.6519597E-02) number of electron 184.0000029 magnetization augmentation part 6.1544296 magnetization Broyden mixing: rms(total) = 0.48416E-01 rms(broyden)= 0.48080E-01 rms(prec ) = 0.61403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0846 2.1085 2.1085 1.0739 1.0739 0.7686 0.7686 0.4828 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20287.71756067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49389474 PAW double counting = 18977.90009309 -18833.51631150 entropy T*S EENTRO = 0.05216934 eigenvalues EBANDS = -2195.23357461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46862306 eV energy without entropy = -383.52079240 energy(sigma->0) = -383.48601284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8565821E-02 (-0.1520607E-02) number of electron 184.0000029 magnetization augmentation part 6.1521254 magnetization Broyden mixing: rms(total) = 0.25836E-01 rms(broyden)= 0.25810E-01 rms(prec ) = 0.38901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 2.5264 2.5264 1.1326 1.1326 0.8744 0.7672 0.7672 0.6090 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20298.69247629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67450715 PAW double counting = 18967.80137915 -18823.39243341 entropy T*S EENTRO = 0.05008033 eigenvalues EBANDS = -2184.45378070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46005724 eV energy without entropy = -383.51013757 energy(sigma->0) = -383.47675069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2462773E-02 (-0.1779272E-02) number of electron 184.0000029 magnetization augmentation part 6.1499811 magnetization Broyden mixing: rms(total) = 0.33039E-01 rms(broyden)= 0.32981E-01 rms(prec ) = 0.39780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.5867 2.5867 1.1401 1.1401 0.9764 0.7976 0.7976 0.4702 0.4702 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20317.57102268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95679028 PAW double counting = 18948.66761198 -18804.22303189 entropy T*S EENTRO = 0.04815277 eigenvalues EBANDS = -2165.88876148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45759447 eV energy without entropy = -383.50574724 energy(sigma->0) = -383.47364539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1933912E-02 (-0.1171495E-02) number of electron 184.0000030 magnetization augmentation part 6.1504383 magnetization Broyden mixing: rms(total) = 0.38934E-01 rms(broyden)= 0.38846E-01 rms(prec ) = 0.45163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 3.0607 2.6008 0.9844 0.9844 1.1390 1.1390 1.0171 0.5662 0.5662 0.2834 0.3287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20320.49243336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98606412 PAW double counting = 18943.91720708 -18799.46776565 entropy T*S EENTRO = 0.05067866 eigenvalues EBANDS = -2163.00594578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45952838 eV energy without entropy = -383.51020704 energy(sigma->0) = -383.47642127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4559085E-02 (-0.4126124E-03) number of electron 184.0000030 magnetization augmentation part 6.1496119 magnetization Broyden mixing: rms(total) = 0.22348E-01 rms(broyden)= 0.22326E-01 rms(prec ) = 0.26815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 3.5468 2.4992 1.1752 1.1811 1.1811 1.0590 1.0590 0.6640 0.6640 0.5553 0.2852 0.3712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20329.59296977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08034268 PAW double counting = 18926.97323625 -18782.51072899 entropy T*S EENTRO = 0.05017416 eigenvalues EBANDS = -2154.01680834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46408747 eV energy without entropy = -383.51426163 energy(sigma->0) = -383.48081219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8964090E-02 (-0.3402629E-03) number of electron 184.0000029 magnetization augmentation part 6.1479736 magnetization Broyden mixing: rms(total) = 0.93543E-02 rms(broyden)= 0.92545E-02 rms(prec ) = 0.13006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 3.8014 2.4752 1.4663 1.4663 1.0167 1.0167 0.9834 0.9834 0.6685 0.6685 0.5693 0.2850 0.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20336.64668912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14227373 PAW double counting = 18918.15613051 -18773.69251014 entropy T*S EENTRO = 0.05004457 eigenvalues EBANDS = -2147.03496765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47305156 eV energy without entropy = -383.52309613 energy(sigma->0) = -383.48973308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9325430E-02 (-0.1752087E-03) number of electron 184.0000029 magnetization augmentation part 6.1481177 magnetization Broyden mixing: rms(total) = 0.10103E-01 rms(broyden)= 0.10078E-01 rms(prec ) = 0.12472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 4.9383 2.4540 2.4540 1.2297 1.2297 1.0293 1.0293 0.9834 0.8379 0.7041 0.7041 0.5922 0.2850 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20341.10858865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15867343 PAW double counting = 18913.88790155 -18769.42331131 entropy T*S EENTRO = 0.04969467 eigenvalues EBANDS = -2142.59941322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48237699 eV energy without entropy = -383.53207165 energy(sigma->0) = -383.49894188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1131803E-01 (-0.1204823E-03) number of electron 184.0000029 magnetization augmentation part 6.1478395 magnetization Broyden mixing: rms(total) = 0.58329E-02 rms(broyden)= 0.58260E-02 rms(prec ) = 0.68859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 5.6322 2.6535 2.3838 1.3981 1.1632 1.1632 1.0301 1.0301 0.8067 0.8067 0.6877 0.6877 0.5650 0.2850 0.3642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20347.20975998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18330852 PAW double counting = 18913.00266387 -18768.53742887 entropy T*S EENTRO = 0.05015622 eigenvalues EBANDS = -2136.53530132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49369502 eV energy without entropy = -383.54385124 energy(sigma->0) = -383.51041376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4324126E-02 (-0.6089705E-04) number of electron 184.0000029 magnetization augmentation part 6.1481424 magnetization Broyden mixing: rms(total) = 0.43828E-02 rms(broyden)= 0.43613E-02 rms(prec ) = 0.51504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 5.9645 2.6894 2.3657 1.3464 1.2488 1.2488 1.0841 1.0841 0.7841 0.7841 0.6890 0.6890 0.5862 0.5862 0.2850 0.3644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20348.61342974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18331161 PAW double counting = 18912.44662665 -18767.98006315 entropy T*S EENTRO = 0.05013932 eigenvalues EBANDS = -2135.13727038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49801915 eV energy without entropy = -383.54815847 energy(sigma->0) = -383.51473225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2921170E-02 (-0.9872904E-05) number of electron 184.0000029 magnetization augmentation part 6.1479720 magnetization Broyden mixing: rms(total) = 0.28426E-02 rms(broyden)= 0.28391E-02 rms(prec ) = 0.34831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 6.4797 3.0115 2.4336 1.4436 1.4436 1.2770 1.0087 1.0087 0.9163 0.9163 0.7480 0.7480 0.6765 0.6765 0.5611 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20349.08250789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18066339 PAW double counting = 18914.42295616 -18769.95614787 entropy T*S EENTRO = 0.05006243 eigenvalues EBANDS = -2134.66863308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50094032 eV energy without entropy = -383.55100274 energy(sigma->0) = -383.51762779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3611195E-02 (-0.1553133E-04) number of electron 184.0000029 magnetization augmentation part 6.1478848 magnetization Broyden mixing: rms(total) = 0.14808E-02 rms(broyden)= 0.14783E-02 rms(prec ) = 0.19792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 7.2848 3.3984 2.1997 1.9965 1.5350 1.5350 1.0156 1.0156 1.0027 1.0027 0.8104 0.7323 0.7323 0.6723 0.6723 0.5630 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20349.67110773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17639307 PAW double counting = 18918.01498930 -18773.54852065 entropy T*S EENTRO = 0.04995941 eigenvalues EBANDS = -2134.07893146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50455151 eV energy without entropy = -383.55451092 energy(sigma->0) = -383.52120465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3351564E-02 (-0.1883148E-04) number of electron 184.0000029 magnetization augmentation part 6.1478296 magnetization Broyden mixing: rms(total) = 0.16308E-02 rms(broyden)= 0.16273E-02 rms(prec ) = 0.18743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 7.6472 3.8982 2.4562 2.4562 1.1633 1.1633 1.2222 1.2222 1.1778 0.9410 0.9410 0.7976 0.7264 0.7264 0.6693 0.6693 0.5612 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.02242381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16976618 PAW double counting = 18919.82108536 -18775.35406096 entropy T*S EENTRO = 0.04984819 eigenvalues EBANDS = -2133.72478457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50790307 eV energy without entropy = -383.55775126 energy(sigma->0) = -383.52451914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1269152E-02 (-0.5499286E-05) number of electron 184.0000029 magnetization augmentation part 6.1477553 magnetization Broyden mixing: rms(total) = 0.13431E-02 rms(broyden)= 0.13418E-02 rms(prec ) = 0.15142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 7.8956 4.1082 2.4897 2.4897 1.4359 1.4359 1.1275 1.1275 0.9798 0.9798 0.9908 0.8287 0.8287 0.7180 0.7180 0.6745 0.6745 0.5600 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.14616322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16814781 PAW double counting = 18920.53470362 -18776.06753520 entropy T*S EENTRO = 0.04983896 eigenvalues EBANDS = -2133.60083074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50917223 eV energy without entropy = -383.55901119 energy(sigma->0) = -383.52578521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5103381E-03 (-0.1890481E-05) number of electron 184.0000029 magnetization augmentation part 6.1477630 magnetization Broyden mixing: rms(total) = 0.61395E-03 rms(broyden)= 0.60996E-03 rms(prec ) = 0.72424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5852 8.1734 4.5955 2.5755 2.5755 1.6702 1.6702 1.2965 1.0951 1.0951 0.9740 0.9740 0.9235 0.9235 0.7247 0.7247 0.6768 0.6768 0.7344 0.5596 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.16993513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16699907 PAW double counting = 18919.89464273 -18775.42745713 entropy T*S EENTRO = 0.04993611 eigenvalues EBANDS = -2133.57653475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50968256 eV energy without entropy = -383.55961868 energy(sigma->0) = -383.52632793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4299631E-03 (-0.1904895E-05) number of electron 184.0000029 magnetization augmentation part 6.1477496 magnetization Broyden mixing: rms(total) = 0.52054E-03 rms(broyden)= 0.51945E-03 rms(prec ) = 0.58561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5869 8.1876 4.9952 2.5945 2.5945 1.7907 1.7907 1.3238 0.9669 0.9669 1.0471 1.0471 1.0243 1.0243 0.7248 0.7248 0.7728 0.7728 0.6766 0.6766 0.5596 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.19600328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16641892 PAW double counting = 18919.41603791 -18774.94898411 entropy T*S EENTRO = 0.04997026 eigenvalues EBANDS = -2133.55021876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51011253 eV energy without entropy = -383.56008278 energy(sigma->0) = -383.52676928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1242516E-03 (-0.3596119E-06) number of electron 184.0000029 magnetization augmentation part 6.1477572 magnetization Broyden mixing: rms(total) = 0.54926E-03 rms(broyden)= 0.54874E-03 rms(prec ) = 0.60789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6119 8.2917 5.1264 2.7368 2.7368 1.8900 1.8900 1.3683 1.0786 1.0786 1.1385 1.1385 1.0289 1.0289 0.8978 0.8978 0.7270 0.7270 0.6785 0.6785 0.7256 0.5598 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.21214563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16630037 PAW double counting = 18919.31678821 -18774.84981912 entropy T*S EENTRO = 0.04997110 eigenvalues EBANDS = -2133.53399826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51023678 eV energy without entropy = -383.56020788 energy(sigma->0) = -383.52689381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1375484E-03 (-0.4500852E-06) number of electron 184.0000029 magnetization augmentation part 6.1477715 magnetization Broyden mixing: rms(total) = 0.26769E-03 rms(broyden)= 0.26719E-03 rms(prec ) = 0.30340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6653 8.6017 5.8272 3.3165 2.5194 2.1070 1.7787 1.7787 1.3233 1.0091 1.0091 1.0724 1.0724 1.0298 1.0298 0.7271 0.7271 0.8365 0.8365 0.7994 0.6783 0.6783 0.5598 0.2850 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.23112619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16621779 PAW double counting = 18918.93370002 -18774.46677848 entropy T*S EENTRO = 0.04994463 eigenvalues EBANDS = -2133.51499864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51037433 eV energy without entropy = -383.56031895 energy(sigma->0) = -383.52702254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5920801E-04 (-0.3457614E-06) number of electron 184.0000029 magnetization augmentation part 6.1477648 magnetization Broyden mixing: rms(total) = 0.23624E-03 rms(broyden)= 0.23515E-03 rms(prec ) = 0.25417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 8.6283 5.9467 3.4654 2.4444 2.4444 1.7395 1.7395 1.2464 1.0405 1.0405 1.0547 1.0547 1.0242 1.0242 0.8993 0.8993 0.2850 0.3643 0.7254 0.7254 0.6779 0.6779 0.5597 0.7615 0.7615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.24666304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16631423 PAW double counting = 18918.92567624 -18774.45878856 entropy T*S EENTRO = 0.04992492 eigenvalues EBANDS = -2133.49956386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51043354 eV energy without entropy = -383.56035846 energy(sigma->0) = -383.52707518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1468513E-04 (-0.9183169E-07) number of electron 184.0000029 magnetization augmentation part 6.1477627 magnetization Broyden mixing: rms(total) = 0.20133E-03 rms(broyden)= 0.20117E-03 rms(prec ) = 0.21893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6311 8.6358 5.9985 3.3339 2.3647 2.3647 1.7144 1.7144 1.3398 1.3398 1.2615 0.9862 0.9862 0.9960 0.9960 1.0422 1.0422 0.2850 0.7252 0.7252 0.3643 0.6774 0.6774 0.7739 0.7739 0.5598 0.7307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.25257668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16643154 PAW double counting = 18918.95144263 -18774.48454736 entropy T*S EENTRO = 0.04993196 eigenvalues EBANDS = -2133.49379685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51044822 eV energy without entropy = -383.56038018 energy(sigma->0) = -383.52709221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1064431E-04 (-0.5091730E-07) number of electron 184.0000029 magnetization augmentation part 6.1477553 magnetization Broyden mixing: rms(total) = 0.11499E-03 rms(broyden)= 0.11491E-03 rms(prec ) = 0.12900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6663 8.7037 6.3123 3.7715 2.4347 2.4347 1.5827 1.5827 1.5598 1.5232 1.5232 1.0876 1.0876 1.0043 1.0043 1.0088 1.0088 0.2850 0.3643 0.7258 0.7258 0.6780 0.6780 0.8688 0.8688 0.5597 0.8287 0.7761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.25547292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16646407 PAW double counting = 18919.09826326 -18774.63134862 entropy T*S EENTRO = 0.04993880 eigenvalues EBANDS = -2133.49097000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51045887 eV energy without entropy = -383.56039766 energy(sigma->0) = -383.52710513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2002026E-04 (-0.5553011E-07) number of electron 184.0000029 magnetization augmentation part 6.1477595 magnetization Broyden mixing: rms(total) = 0.60131E-04 rms(broyden)= 0.59494E-04 rms(prec ) = 0.68268E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6858 8.7869 6.5405 4.1186 2.4802 2.4802 2.0239 1.4850 1.4850 1.5706 1.5706 1.2401 1.0770 1.0770 0.9982 0.9982 0.2850 1.0106 1.0106 0.3643 0.7260 0.7260 0.6780 0.6780 0.8548 0.8548 0.5597 0.8030 0.7193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.26139800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16643052 PAW double counting = 18919.08576750 -18774.61882873 entropy T*S EENTRO = 0.04994055 eigenvalues EBANDS = -2133.48505727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51047889 eV energy without entropy = -383.56041943 energy(sigma->0) = -383.52712573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8005098E-05 (-0.2867349E-07) number of electron 184.0000029 magnetization augmentation part 6.1477595 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.31096094 -Hartree energ DENC = -20350.26346777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16641885 PAW double counting = 18919.10535575 -18774.63841195 entropy T*S EENTRO = 0.04994074 eigenvalues EBANDS = -2133.48298906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51048689 eV energy without entropy = -383.56042763 energy(sigma->0) = -383.52713380 -------------------------------------------------------------------------------------------------------- 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 -57.5905 2 -57.4291 3 -57.9704 4 -57.6516 5 -57.5658 6 -58.0259 7 -93.0733 8 -93.5276 9 -93.0565 10 -92.7899 11 -92.7788 12 -93.1744 13 -93.5792 14 -93.1359 15 -92.8305 16 -92.7947 17 -79.3734 18 -79.7142 19 -80.4346 20 -80.2513 21 -79.4998 22 -79.8104 23 -80.4976 24 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-64.64708 -0.02203 -0.29177 -1.33180 augment 10.96707 10.20918 10.07172 -0.36663 1.46626 -0.05320 Kinetic 2745.99663 2742.06869 2721.48079 -7.74866 20.72984 3.33050 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1600739 -11.0488412 -11.2350010 0.1807022 -0.0730769 -0.0310214 in kB -1.9867130 -1.9669114 -2.0000516 0.0321685 -0.0130091 -0.0055224 external PRESSURE = -1.9845587 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.853E-13 0.114E-12 0.192E-12 -.393E+02 0.586E+02 0.320E+02 0.766E-03 0.102E-02 -.395E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15255 10.57419 4.64777 -0.005140 0.005430 -0.008369 7.71152 7.97124 3.91493 0.011726 -0.003521 0.001634 3.80560 9.14969 3.16643 0.001030 -0.002027 0.002306 19.65306 12.74160 7.54232 -0.004361 0.012255 0.013037 16.75544 11.58800 7.56045 0.007218 0.018473 -0.012758 18.15498 15.48443 7.54072 -0.004574 -0.010381 0.004340 7.77026 9.83484 4.02053 0.010843 0.006032 0.002247 4.75130 10.74441 3.43301 -0.001302 -0.003300 -0.000735 10.51483 10.81907 5.16116 -0.005842 -0.015674 0.002033 13.18980 9.52924 5.17244 0.000186 -0.015126 0.002550 10.94590 8.47642 7.02784 -0.004772 0.001279 -0.007929 18.46841 11.46514 6.82407 -0.004371 -0.000099 0.002408 19.58276 14.47525 6.87054 -0.028857 -0.019961 -0.023727 19.37725 8.41302 6.76949 0.021988 0.008888 0.016852 17.43165 6.38456 5.71340 -0.007422 0.027883 0.014299 17.27772 7.30282 8.63660 0.025660 0.014911 0.085484 8.14925 10.49819 2.55389 -0.002580 -0.013685 0.006303 8.97015 10.23979 5.08511 0.002264 -0.001245 -0.008049 5.48643 11.26003 2.01848 0.001794 -0.009826 0.006747 3.69125 11.96760 3.83610 0.011298 0.002338 0.001058 18.39970 11.63083 5.17937 -0.001026 0.022357 -0.005579 19.05940 9.97039 7.18795 0.008016 -0.003341 -0.001812 19.45241 14.25997 5.21257 0.005161 0.007461 0.010521 21.01062 15.30219 7.10465 0.015518 0.018884 0.003085 11.55715 9.56032 5.78535 -0.004363 0.005526 0.005081 10.07175 9.23265 8.30876 -0.012996 -0.010028 -0.010215 13.84895 11.12304 5.26506 0.000380 0.013897 0.027571 18.01788 7.36955 7.04252 0.001825 -0.018654 -0.058877 18.33440 7.67862 9.94342 -0.041460 -0.029797 -0.044009 18.48186 5.13114 5.15471 0.014581 0.001209 -0.028142 5.80443 10.00207 5.52488 -0.002041 -0.002590 0.001419 6.38762 11.59072 5.01042 0.004493 0.005939 -0.003168 7.38263 10.89869 2.09251 -0.001182 0.003859 -0.007472 7.55714 7.51167 4.90274 -0.002215 -0.004487 -0.001792 8.66352 7.59074 3.51319 -0.011157 0.001929 0.007565 6.90864 7.62884 3.24448 -0.004819 0.001260 -0.000811 3.01015 9.27336 2.41567 -0.002416 0.003053 -0.002997 3.33967 8.79465 4.09921 -0.002813 0.001724 -0.000840 4.47812 8.35376 2.81210 -0.002722 0.000476 0.000617 4.93231 11.72242 1.37034 -0.010673 0.006454 -0.006546 2.84017 11.72009 4.22736 -0.011229 -0.005616 0.007730 11.00611 11.21786 3.81281 0.003548 0.005278 -0.000589 10.48046 11.99529 6.07689 0.001547 0.008741 0.006183 13.91027 8.48108 5.96188 -0.003325 0.000615 -0.006786 13.25318 9.18292 3.72120 -0.001515 -0.005817 -0.008044 10.00085 7.49306 6.42364 0.009047 0.006752 0.001542 12.12926 7.79146 7.61713 0.008235 -0.004030 0.000966 9.12300 9.56218 8.14464 0.003713 -0.003937 -0.001645 10.55185 9.84017 8.96869 0.000860 0.010493 0.007808 14.53496 11.42247 4.57571 0.008228 -0.000039 -0.008299 14.02389 11.56701 6.16447 -0.010870 -0.011566 -0.032314 19.52910 12.77302 8.63896 0.004422 -0.002256 -0.011772 20.67488 12.36629 7.35591 0.011443 0.002668 -0.003174 18.76939 12.47846 4.85182 -0.009726 -0.020055 0.008335 16.76040 11.38913 8.64170 -0.004814 0.000009 0.032204 16.09385 10.84932 7.08308 0.008799 -0.008390 0.007186 16.32260 12.58767 7.39711 0.003848 -0.010583 0.005152 18.13233 16.49267 7.09982 -0.000309 0.008984 -0.003820 18.21664 15.59454 8.63476 -0.001883 0.004480 0.003752 17.19284 15.00077 7.31258 0.009318 0.006734 0.003193 19.69414 15.00791 4.64346 -0.000064 -0.006200 0.002294 21.02128 16.00307 7.77405 0.000858 -0.000550 -0.003591 19.72408 8.31178 5.31844 -0.003464 -0.000147 0.000411 20.55332 8.00534 7.59166 -0.003329 0.002540 -0.002613 16.17804 5.74495 6.20680 0.004865 0.006459 -0.002286 17.18616 7.24230 4.51990 0.002898 -0.001858 0.005025 16.16208 8.29094 8.73196 -0.003420 -0.006865 -0.000126 16.76158 5.91469 8.81463 0.004029 -0.007266 -0.003917 18.53126 8.65024 10.16743 0.004731 0.016360 0.000711 19.14457 7.09602 10.13976 0.006346 0.003493 0.003533 19.22074 5.35237 4.49072 -0.015427 -0.002403 0.004767 18.76862 4.37588 5.77298 -0.002237 -0.013808 0.004856 ----------------------------------------------------------------------------------- total drift: -0.018153 -0.016151 0.026477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5104868906 eV energy without entropy= -383.5604276301 energy(sigma->0) = -383.52713380 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.672 1.505 0.017 2.195 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 0.961 0.266 1.904 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 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 1.895 16 0.679 0.979 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.196 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.211 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 0.154 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 91.90 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 735.050 User time (sec): 655.606 System time (sec): 79.444 Elapsed time (sec): 737.708 Maximum memory used (kb): 1305416. Average memory used (kb): N/A Minor page faults: 408536 Major page faults: 0 Voluntary context switches: 13140