vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:15:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.169 0.428 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.333 0.587 0.608- 33 0.98 7 1.65 18 0.277 0.505 0.525- 9 1.64 7 1.65 19 0.406 0.646 0.513- 40 0.97 8 1.68 20 0.405 0.653 0.330- 41 0.97 8 1.66 21 0.617 0.307 0.495- 54 0.98 12 1.66 22 0.611 0.431 0.432- 14 1.65 12 1.65 23 0.592 0.195 0.387- 61 0.97 13 1.68 24 0.606 0.197 0.212- 62 0.97 13 1.67 25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76 26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72 27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73 28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76 29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.72 30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72 31 0.349 0.519 0.372- 1 1.10 32 0.324 0.597 0.400- 1 1.10 33 0.357 0.619 0.595- 17 0.98 34 0.359 0.410 0.520- 2 1.10 35 0.349 0.433 0.633- 2 1.10 36 0.398 0.462 0.576- 2 1.10 37 0.485 0.572 0.410- 3 1.10 38 0.452 0.514 0.350- 3 1.10 39 0.455 0.510 0.469- 3 1.10 40 0.431 0.676 0.523- 19 0.97 41 0.433 0.662 0.301- 20 0.97 42 0.219 0.556 0.633- 9 1.49 43 0.199 0.537 0.478- 9 1.49 44 0.156 0.356 0.687- 10 1.49 45 0.192 0.452 0.761- 10 1.49 46 0.267 0.340 0.548- 11 1.49 47 0.188 0.308 0.543- 11 1.49 48 0.249 0.398 0.381- 26 1.02 49 0.194 0.385 0.375- 26 1.02 50 0.122 0.523 0.695- 27 1.02 51 0.099 0.470 0.622- 27 1.02 52 0.573 0.355 0.264- 4 1.10 53 0.628 0.328 0.291- 4 1.10 54 0.615 0.260 0.478- 21 0.98 55 0.510 0.398 0.419- 5 1.10 56 0.527 0.387 0.531- 5 1.10 57 0.512 0.316 0.466- 5 1.10 58 0.507 0.170 0.264- 6 1.10 59 0.507 0.247 0.205- 6 1.10 60 0.495 0.246 0.322- 6 1.10 61 0.595 0.147 0.384- 23 0.97 62 0.593 0.193 0.154- 24 0.97 63 0.676 0.447 0.542- 14 1.49 64 0.686 0.476 0.384- 14 1.49 65 0.618 0.647 0.605- 15 1.49 66 0.629 0.532 0.660- 15 1.49 67 0.565 0.610 0.417- 16 1.50 68 0.632 0.680 0.427- 16 1.49 69 0.609 0.553 0.269- 29 1.02 70 0.658 0.595 0.275- 29 1.02 71 0.719 0.568 0.652- 30 1.02 72 0.715 0.644 0.608- 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) 0.349264360 0.559845800 0.421597860 0.361854180 0.450870820 0.568101020 0.453580220 0.544426820 0.411141440 0.592700790 0.322791180 0.310236100 0.528646240 0.365105390 0.463795040 0.515841570 0.223045240 0.268770800 0.330187460 0.526803570 0.532659650 0.404461870 0.602009490 0.417379730 0.224921440 0.510455970 0.555298160 0.169310710 0.427502910 0.678686480 0.220923570 0.361769200 0.522755460 0.587913080 0.356364940 0.427195890 0.576741390 0.233717810 0.292344710 0.654313270 0.476233620 0.460869200 0.645272340 0.584918570 0.598351170 0.614791450 0.610908170 0.409011080 0.333485020 0.587092280 0.607936130 0.277232310 0.504954970 0.524681320 0.406147690 0.646269090 0.512597320 0.404823950 0.653185620 0.329832850 0.616518090 0.307283320 0.495272370 0.610562330 0.431380190 0.432226700 0.592091250 0.195087690 0.386586360 0.606457400 0.196663320 0.212490330 0.205319280 0.431751630 0.586784990 0.222132870 0.374359410 0.409222590 0.121809170 0.475851030 0.671560410 0.638803210 0.557276550 0.487895690 0.626023250 0.591502080 0.299413480 0.698099550 0.604724830 0.634853790 0.348827010 0.519407220 0.371575640 0.324284990 0.596947930 0.399635870 0.357244090 0.619243340 0.594839310 0.358544820 0.409862330 0.519628400 0.349216850 0.432815450 0.632627380 0.397564100 0.461900410 0.576353950 0.485375230 0.572058990 0.410422930 0.452218040 0.513790850 0.350208230 0.454536500 0.510257820 0.468589960 0.431291700 0.675782140 0.522775590 0.433127330 0.661664670 0.300804080 0.219193610 0.556146760 0.633318490 0.199438680 0.537082930 0.477561060 0.156440150 0.355779090 0.686860770 0.192377170 0.451853900 0.760543150 0.266860230 0.340063680 0.547642570 0.187796070 0.308338700 0.543096470 0.248596710 0.398189970 0.381201930 0.193649850 0.384896320 0.375160760 0.121624930 0.523461180 0.695198900 0.099146650 0.469851670 0.621767660 0.573286070 0.354555760 0.264281710 0.628035460 0.327906510 0.290640110 0.615008380 0.260133120 0.477713110 0.509514030 0.398112970 0.419279260 0.527416380 0.386515750 0.531350830 0.511857600 0.316199550 0.466106820 0.506564470 0.169922420 0.264130350 0.506561660 0.247192160 0.205407350 0.495425030 0.245915630 0.321540890 0.594808850 0.146740220 0.384288360 0.593277630 0.192721180 0.153701190 0.676331050 0.447436890 0.541515240 0.686001350 0.475802270 0.384170580 0.617757580 0.646982050 0.604855610 0.628901770 0.531841910 0.659950920 0.565090050 0.610185740 0.416606820 0.631881250 0.679711150 0.426855730 0.609461690 0.553239160 0.269173440 0.657594480 0.595172610 0.275084950 0.719444600 0.567524990 0.652489830 0.715028540 0.643767390 0.607581990 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) 0.34926436 0.55984580 0.42159786 0.36185418 0.45087082 0.56810102 0.45358022 0.54442682 0.41114144 0.59270079 0.32279118 0.31023610 0.52864624 0.36510539 0.46379504 0.51584157 0.22304524 0.26877080 0.33018746 0.52680357 0.53265965 0.40446187 0.60200949 0.41737973 0.22492144 0.51045597 0.55529816 0.16931071 0.42750291 0.67868648 0.22092357 0.36176920 0.52275546 0.58791308 0.35636494 0.42719589 0.57674139 0.23371781 0.29234471 0.65431327 0.47623362 0.46086920 0.64527234 0.58491857 0.59835117 0.61479145 0.61090817 0.40901108 0.33348502 0.58709228 0.60793613 0.27723231 0.50495497 0.52468132 0.40614769 0.64626909 0.51259732 0.40482395 0.65318562 0.32983285 0.61651809 0.30728332 0.49527237 0.61056233 0.43138019 0.43222670 0.59209125 0.19508769 0.38658636 0.60645740 0.19666332 0.21249033 0.20531928 0.43175163 0.58678499 0.22213287 0.37435941 0.40922259 0.12180917 0.47585103 0.67156041 0.63880321 0.55727655 0.48789569 0.62602325 0.59150208 0.29941348 0.69809955 0.60472483 0.63485379 0.34882701 0.51940722 0.37157564 0.32428499 0.59694793 0.39963587 0.35724409 0.61924334 0.59483931 0.35854482 0.40986233 0.51962840 0.34921685 0.43281545 0.63262738 0.39756410 0.46190041 0.57635395 0.48537523 0.57205899 0.41042293 0.45221804 0.51379085 0.35020823 0.45453650 0.51025782 0.46858996 0.43129170 0.67578214 0.52277559 0.43312733 0.66166467 0.30080408 0.21919361 0.55614676 0.63331849 0.19943868 0.53708293 0.47756106 0.15644015 0.35577909 0.68686077 0.19237717 0.45185390 0.76054315 0.26686023 0.34006368 0.54764257 0.18779607 0.30833870 0.54309647 0.24859671 0.39818997 0.38120193 0.19364985 0.38489632 0.37516076 0.12162493 0.52346118 0.69519890 0.09914665 0.46985167 0.62176766 0.57328607 0.35455576 0.26428171 0.62803546 0.32790651 0.29064011 0.61500838 0.26013312 0.47771311 0.50951403 0.39811297 0.41927926 0.52741638 0.38651575 0.53135083 0.51185760 0.31619955 0.46610682 0.50656447 0.16992242 0.26413035 0.50656166 0.24719216 0.20540735 0.49542503 0.24591563 0.32154089 0.59480885 0.14674022 0.38428836 0.59327763 0.19272118 0.15370119 0.67633105 0.44743689 0.54151524 0.68600135 0.47580227 0.38417058 0.61775758 0.64698205 0.60485561 0.62890177 0.53184191 0.65995092 0.56509005 0.61018574 0.41660682 0.63188125 0.67971115 0.42685573 0.60946169 0.55323916 0.26917344 0.65759448 0.59517261 0.27508495 0.71944460 0.56752499 0.65248983 0.71502854 0.64376739 0.60758199 position of ions in cartesian coordinates (Angst): 10.47793080 11.19691600 6.32396790 10.85562540 9.01741640 8.52151530 13.60740660 10.88853640 6.16712160 17.78102370 6.45582360 4.65354150 15.85938720 7.30210780 6.95692560 15.47524710 4.46090480 4.03156200 9.90562380 10.53607140 7.98989475 12.13385610 12.04018980 6.26069595 6.74764320 10.20911940 8.32947240 5.07932130 8.55005820 10.18029720 6.62770710 7.23538400 7.84133190 17.63739240 7.12729880 6.40793835 17.30224170 4.67435620 4.38517065 19.62939810 9.52467240 6.91303800 19.35817020 11.69837140 8.97526755 18.44374350 12.21816340 6.13516620 10.00455060 11.74184560 9.11904195 8.31696930 10.09909940 7.87021980 12.18443070 12.92538180 7.68895980 12.14471850 13.06371240 4.94749275 18.49554270 6.14566640 7.42908555 18.31686990 8.62760380 6.48340050 17.76273750 3.90175380 5.79879540 18.19372200 3.93326640 3.18735495 6.15957840 8.63503260 8.80177485 6.66398610 7.48718820 6.13833885 3.65427510 9.51702060 10.07340615 19.16409630 11.14553100 7.31843535 18.78069750 11.83004160 4.49120220 20.94298650 12.09449660 9.52280685 10.46481030 10.38814440 5.57363460 9.72854970 11.93895860 5.99453805 10.71732270 12.38486680 8.92258965 10.75634460 8.19724660 7.79442600 10.47650550 8.65630900 9.48941070 11.92692300 9.23800820 8.64530925 14.56125690 11.44117980 6.15634395 13.56654120 10.27581700 5.25312345 13.63609500 10.20515640 7.02884940 12.93875100 13.51564280 7.84163385 12.99381990 13.23329340 4.51206120 6.57580830 11.12293520 9.49977735 5.98316040 10.74165860 7.16341590 4.69320450 7.11558180 10.30291155 5.77131510 9.03707800 11.40814725 8.00580690 6.80127360 8.21463855 5.63388210 6.16677400 8.14644705 7.45790130 7.96379940 5.71802895 5.80949550 7.69792640 5.62741140 3.64874790 10.46922360 10.42798350 2.97439950 9.39703340 9.32651490 17.19858210 7.09111520 3.96422565 18.84106380 6.55813020 4.35960165 18.45025140 5.20266240 7.16569665 15.28542090 7.96225940 6.28918890 15.82249140 7.73031500 7.97026245 15.35572800 6.32399100 6.99160230 15.19693410 3.39844840 3.96195525 15.19684980 4.94384320 3.08111025 14.86275090 4.91831260 4.82311335 17.84426550 2.93480440 5.76432540 17.79832890 3.85442360 2.30551785 20.28993150 8.94873780 8.12272860 20.58004050 9.51604540 5.76255870 18.53272740 12.93964100 9.07283415 18.86705310 10.63683820 9.89926380 16.95270150 12.20371480 6.24910230 18.95643750 13.59422300 6.40283595 18.28385070 11.06478320 4.03760160 19.72783440 11.90345220 4.12627425 21.58333800 11.35049980 9.78734745 21.45085620 12.87534780 9.11372985 -------------------------------------------------------------------------------------------------------- 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 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2384 Maximum index for augmentation-charges 4253 (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 : 306 total energy-change (2. order) : 0.1616700E+04 (-0.4227510E+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 = 14262.06165658 -Hartree energ DENC = -19780.70500747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60372635 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02202541 eigenvalues EBANDS = -934.08806420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1616.70023804 eV energy without entropy = 1616.72226344 energy(sigma->0) = 1616.70757984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320511E+04 (-0.1243333E+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 = 14262.06165658 -Hartree energ DENC = -19780.70500747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60372635 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05094279 eigenvalues EBANDS = -2254.67163251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.18963792 eV energy without entropy = 296.13869513 energy(sigma->0) = 296.17265699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6542508E+03 (-0.6506923E+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 = 14262.06165658 -Hartree energ DENC = -19780.70500747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60372635 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01578623 eigenvalues EBANDS = -2908.88725998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.06114610 eV energy without entropy = -358.07693233 energy(sigma->0) = -358.06640818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7545687E+02 (-0.7515358E+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 = 14262.06165658 -Hartree energ DENC = -19780.70500747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60372635 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03036454 eigenvalues EBANDS = -2984.35870602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51801384 eV energy without entropy = -433.54837838 energy(sigma->0) = -433.52813535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1711667E+01 (-0.1708793E+01) number of electron 183.9999974 magnetization augmentation part 8.2947964 magnetization Broyden mixing: rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01 rms(prec ) = 0.44259E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -19780.70500747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60372635 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03058734 eigenvalues EBANDS = -2986.07059537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22968039 eV energy without entropy = -435.26026773 energy(sigma->0) = -435.23987617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4608221E+02 (-0.1504686E+02) number of electron 183.9999972 magnetization augmentation part 6.3964612 magnetization Broyden mixing: rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01 rms(prec ) = 0.21204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 1.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20207.70135848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.95297211 PAW double counting = 10126.13779158 -9980.65544227 entropy T*S EENTRO = 0.04396731 eigenvalues EBANDS = -2533.22876701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14747458 eV energy without entropy = -389.19144189 energy(sigma->0) = -389.16213035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3526856E+01 (-0.1241247E+01) number of electron 183.9999972 magnetization augmentation part 6.1027947 magnetization Broyden mixing: rms(total) = 0.10423E+01 rms(broyden)= 0.10421E+01 rms(prec ) = 0.10676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20347.94739544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.17292492 PAW double counting = 15027.94094679 -14883.17753271 entropy T*S EENTRO = 0.04583891 eigenvalues EBANDS = -2396.95876305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62061841 eV energy without entropy = -385.66645731 energy(sigma->0) = -385.63589804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1448329E+01 (-0.2655429E+00) number of electron 183.9999972 magnetization augmentation part 6.1982863 magnetization Broyden mixing: rms(total) = 0.43350E+00 rms(broyden)= 0.43342E+00 rms(prec ) = 0.45240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 2.2467 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20418.77192261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.18412477 PAW double counting = 17250.41360189 -17105.86082482 entropy T*S EENTRO = 0.02914898 eigenvalues EBANDS = -2328.46977956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.17228916 eV energy without entropy = -384.20143814 energy(sigma->0) = -384.18200549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5554405E+00 (-0.1045897E+00) number of electron 183.9999972 magnetization augmentation part 6.1704355 magnetization Broyden mixing: rms(total) = 0.11060E+00 rms(broyden)= 0.11044E+00 rms(prec ) = 0.13032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.3022 1.1236 0.9743 0.9743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20498.19152134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.31099254 PAW double counting = 18898.69880055 -18754.44217008 entropy T*S EENTRO = 0.01845346 eigenvalues EBANDS = -2252.31476602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61684870 eV energy without entropy = -383.63530216 energy(sigma->0) = -383.62299986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.8114652E-01 (-0.1408107E-01) number of electron 183.9999973 magnetization augmentation part 6.1590450 magnetization Broyden mixing: rms(total) = 0.76137E-01 rms(broyden)= 0.76068E-01 rms(prec ) = 0.92340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 2.2259 1.3947 1.0370 1.0370 0.7413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20517.62873350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91548594 PAW double counting = 19009.21398604 -18864.92923718 entropy T*S EENTRO = 0.04187033 eigenvalues EBANDS = -2233.45243600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53570219 eV energy without entropy = -383.57757252 energy(sigma->0) = -383.54965896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2482593E-01 (-0.3671733E-02) number of electron 183.9999973 magnetization augmentation part 6.1563149 magnetization Broyden mixing: rms(total) = 0.56679E-01 rms(broyden)= 0.56633E-01 rms(prec ) = 0.71372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.2680 1.3746 0.9214 0.9214 1.1443 1.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20531.27967706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16645394 PAW double counting = 18986.64018137 -18842.29271604 entropy T*S EENTRO = 0.04701757 eigenvalues EBANDS = -2220.09549822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51087625 eV energy without entropy = -383.55789383 energy(sigma->0) = -383.52654878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.8519266E-03 (-0.1899766E-01) number of electron 183.9999971 magnetization augmentation part 6.1527888 magnetization Broyden mixing: rms(total) = 0.10227E+00 rms(broyden)= 0.10193E+00 rms(prec ) = 0.11842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 2.2834 2.2834 1.1672 1.1672 0.9855 0.6898 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20544.38078845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44426011 PAW double counting = 18999.94072429 -18855.56301865 entropy T*S EENTRO = 0.04910730 eigenvalues EBANDS = -2207.30367111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51002433 eV energy without entropy = -383.55913163 energy(sigma->0) = -383.52639343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2361861E-01 (-0.2385268E-01) number of electron 183.9999973 magnetization augmentation part 6.1536660 magnetization Broyden mixing: rms(total) = 0.45309E-01 rms(broyden)= 0.44597E-01 rms(prec ) = 0.54850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2391 2.4210 2.4210 1.1716 1.1716 1.0169 0.7199 0.7199 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20559.33667632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70261550 PAW double counting = 18976.32503095 -18831.89244741 entropy T*S EENTRO = 0.04877826 eigenvalues EBANDS = -2192.63706887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48640571 eV energy without entropy = -383.53518397 energy(sigma->0) = -383.50266513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3372463E-02 (-0.2581101E-02) number of electron 183.9999973 magnetization augmentation part 6.1526174 magnetization Broyden mixing: rms(total) = 0.47372E-01 rms(broyden)= 0.47263E-01 rms(prec ) = 0.56108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2197 2.6545 2.6545 1.0568 1.0568 1.0391 1.0391 0.5867 0.5867 0.3034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20566.50553498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80835377 PAW double counting = 18966.00115365 -18821.55504992 entropy T*S EENTRO = 0.05188880 eigenvalues EBANDS = -2185.59395167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48977818 eV energy without entropy = -383.54166698 energy(sigma->0) = -383.50707444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9930447E-03 (-0.4388128E-02) number of electron 183.9999972 magnetization augmentation part 6.1509142 magnetization Broyden mixing: rms(total) = 0.41240E-01 rms(broyden)= 0.41086E-01 rms(prec ) = 0.48170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 3.1072 2.5827 1.1692 1.1692 1.0555 1.0555 0.8589 0.5868 0.4050 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20573.92238827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90913686 PAW double counting = 18948.84513400 -18804.38484886 entropy T*S EENTRO = 0.05121800 eigenvalues EBANDS = -2178.29238515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49077122 eV energy without entropy = -383.54198923 energy(sigma->0) = -383.50784389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4939115E-02 (-0.1933235E-02) number of electron 183.9999972 magnetization augmentation part 6.1493706 magnetization Broyden mixing: rms(total) = 0.13398E-01 rms(broyden)= 0.13170E-01 rms(prec ) = 0.18944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 3.2903 2.4801 1.3199 1.3199 0.9611 0.9611 0.9945 0.9945 0.5319 0.4367 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20581.61700294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00115553 PAW double counting = 18935.75548132 -18791.28633087 entropy T*S EENTRO = 0.05177834 eigenvalues EBANDS = -2170.70415389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49571034 eV energy without entropy = -383.54748868 energy(sigma->0) = -383.51296978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1028554E-01 (-0.3609107E-03) number of electron 183.9999972 magnetization augmentation part 6.1488200 magnetization Broyden mixing: rms(total) = 0.22085E-01 rms(broyden)= 0.21990E-01 rms(prec ) = 0.26047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 3.5875 2.4739 1.4523 1.4523 0.9753 0.9753 0.9355 0.9355 0.7646 0.5736 0.4037 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20586.68034312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04611797 PAW double counting = 18934.80614123 -18790.33838208 entropy T*S EENTRO = 0.05136453 eigenvalues EBANDS = -2165.69425659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50599588 eV energy without entropy = -383.55736041 energy(sigma->0) = -383.52311739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8082097E-02 (-0.2046556E-03) number of electron 183.9999972 magnetization augmentation part 6.1491884 magnetization Broyden mixing: rms(total) = 0.99868E-02 rms(broyden)= 0.99090E-02 rms(prec ) = 0.12752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 4.8787 2.4189 2.4189 1.1033 1.1033 0.9148 0.9148 1.0131 1.0131 0.7465 0.6204 0.3987 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20591.40478784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07342202 PAW double counting = 18928.66928137 -18784.19799257 entropy T*S EENTRO = 0.05196833 eigenvalues EBANDS = -2161.00933145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51407798 eV energy without entropy = -383.56604630 energy(sigma->0) = -383.53140075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1035103E-01 (-0.2600615E-03) number of electron 183.9999972 magnetization augmentation part 6.1489872 magnetization Broyden mixing: rms(total) = 0.11737E-01 rms(broyden)= 0.11712E-01 rms(prec ) = 0.13832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 4.8443 2.4671 2.3133 0.9698 0.9698 1.0834 1.0834 1.0275 0.9889 0.9889 0.5983 0.4704 0.3913 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20597.45868305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10735324 PAW double counting = 18923.00110208 -18778.52669177 entropy T*S EENTRO = 0.05107534 eigenvalues EBANDS = -2155.00194701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52442900 eV energy without entropy = -383.57550434 energy(sigma->0) = -383.54145412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2788674E-02 (-0.6217833E-04) number of electron 183.9999972 magnetization augmentation part 6.1490741 magnetization Broyden mixing: rms(total) = 0.64315E-02 rms(broyden)= 0.64193E-02 rms(prec ) = 0.78059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 5.0633 2.4293 2.4293 1.2421 1.2421 1.1161 1.0219 1.0219 0.8021 0.8021 0.6984 0.5292 0.5292 0.3929 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20597.85108153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10659339 PAW double counting = 18924.23969057 -18779.76555579 entropy T*S EENTRO = 0.05158482 eigenvalues EBANDS = -2154.61181132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52721768 eV energy without entropy = -383.57880250 energy(sigma->0) = -383.54441262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5321477E-02 (-0.3803584E-04) number of electron 183.9999972 magnetization augmentation part 6.1488734 magnetization Broyden mixing: rms(total) = 0.37718E-02 rms(broyden)= 0.37399E-02 rms(prec ) = 0.47309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 5.8001 2.7488 2.5451 2.0116 1.2437 1.2437 0.8700 0.8700 0.9807 0.9807 0.8272 0.6175 0.6175 0.5336 0.3952 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20598.93238098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10480196 PAW double counting = 18928.70773777 -18784.23348220 entropy T*S EENTRO = 0.05181861 eigenvalues EBANDS = -2153.53439650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53253916 eV energy without entropy = -383.58435777 energy(sigma->0) = -383.54981203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6885032E-02 (-0.4372464E-04) number of electron 183.9999972 magnetization augmentation part 6.1488832 magnetization Broyden mixing: rms(total) = 0.60799E-02 rms(broyden)= 0.60655E-02 rms(prec ) = 0.69419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 6.8667 3.2583 2.2512 2.2512 1.1908 1.1908 1.0177 1.0177 0.9493 0.9493 0.7823 0.7823 0.8189 0.5948 0.5087 0.3939 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20600.25469283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09805088 PAW double counting = 18933.52887036 -18789.05387546 entropy T*S EENTRO = 0.05194865 eigenvalues EBANDS = -2152.21308797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53942419 eV energy without entropy = -383.59137284 energy(sigma->0) = -383.55674040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2381406E-02 (-0.1225786E-04) number of electron 183.9999972 magnetization augmentation part 6.1487661 magnetization Broyden mixing: rms(total) = 0.31156E-02 rms(broyden)= 0.31110E-02 rms(prec ) = 0.35423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 7.1751 3.3276 2.2143 2.0536 1.4629 1.4629 0.8509 0.8509 1.0641 1.0641 0.8974 0.8974 0.7951 0.7951 0.6062 0.5146 0.3941 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20600.86720605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09608881 PAW double counting = 18932.42440940 -18787.94907535 entropy T*S EENTRO = 0.05170332 eigenvalues EBANDS = -2151.60108790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54180559 eV energy without entropy = -383.59350891 energy(sigma->0) = -383.55904003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1581772E-02 (-0.1162030E-04) number of electron 183.9999972 magnetization augmentation part 6.1487069 magnetization Broyden mixing: rms(total) = 0.19250E-02 rms(broyden)= 0.18983E-02 rms(prec ) = 0.22130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 7.3537 3.5431 2.2385 1.7739 1.7739 1.2828 1.2828 1.1602 1.1602 0.8717 0.8717 0.9113 0.9113 0.8331 0.7101 0.6310 0.2687 0.5139 0.3942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.00115842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09300618 PAW double counting = 18931.29045132 -18786.81490419 entropy T*S EENTRO = 0.05157758 eigenvalues EBANDS = -2151.46572201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54338737 eV energy without entropy = -383.59496495 energy(sigma->0) = -383.56057989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1049932E-02 (-0.3885596E-05) number of electron 183.9999972 magnetization augmentation part 6.1487255 magnetization Broyden mixing: rms(total) = 0.13004E-02 rms(broyden)= 0.12999E-02 rms(prec ) = 0.15078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 7.8834 3.9690 2.4465 2.4465 1.6294 1.6294 0.8777 0.8777 1.0369 1.0369 1.1707 1.0708 0.9525 0.9525 0.7740 0.7740 0.6100 0.2687 0.5149 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.06636000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09080585 PAW double counting = 18931.42089512 -18786.94541908 entropy T*S EENTRO = 0.05162793 eigenvalues EBANDS = -2151.39934929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54443730 eV energy without entropy = -383.59606522 energy(sigma->0) = -383.56164661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.9648070E-03 (-0.4327573E-05) number of electron 183.9999972 magnetization augmentation part 6.1487212 magnetization Broyden mixing: rms(total) = 0.81193E-03 rms(broyden)= 0.81135E-03 rms(prec ) = 0.92578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 8.2148 4.6632 2.5372 2.5372 1.6255 1.6255 1.1659 1.1659 0.8824 0.8824 1.1512 1.1512 0.9527 0.9527 0.9106 0.7668 0.7668 0.6159 0.2687 0.5144 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.14061734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08905967 PAW double counting = 18931.10408342 -18786.62856573 entropy T*S EENTRO = 0.05164370 eigenvalues EBANDS = -2151.32436801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54540210 eV energy without entropy = -383.59704581 energy(sigma->0) = -383.56261667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3127586E-03 (-0.1432578E-05) number of electron 183.9999972 magnetization augmentation part 6.1486964 magnetization Broyden mixing: rms(total) = 0.34726E-03 rms(broyden)= 0.34190E-03 rms(prec ) = 0.40737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6339 8.3733 5.0146 2.5683 2.5683 1.9331 1.9331 1.3273 1.3273 1.0399 1.0399 0.8762 0.8762 0.9583 0.9583 0.9133 0.9133 0.7655 0.7655 0.2687 0.6160 0.3941 0.5144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.15928052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08870276 PAW double counting = 18931.37562942 -18786.90024908 entropy T*S EENTRO = 0.05166788 eigenvalues EBANDS = -2151.30554750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54571486 eV energy without entropy = -383.59738274 energy(sigma->0) = -383.56293749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1646324E-03 (-0.5372981E-06) number of electron 183.9999972 magnetization augmentation part 6.1486793 magnetization Broyden mixing: rms(total) = 0.33653E-03 rms(broyden)= 0.33586E-03 rms(prec ) = 0.38288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6481 8.4974 5.2627 2.6759 2.6759 2.1119 2.1119 1.2591 1.2591 1.0915 1.0915 0.8784 0.8784 1.0227 1.0227 0.9119 0.9119 0.9097 0.7702 0.7702 0.2687 0.6156 0.3941 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.17883609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08876616 PAW double counting = 18931.40450503 -18786.92917038 entropy T*S EENTRO = 0.05165030 eigenvalues EBANDS = -2151.28615669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54587950 eV energy without entropy = -383.59752980 energy(sigma->0) = -383.56309626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8023979E-04 (-0.2908827E-06) number of electron 183.9999972 magnetization augmentation part 6.1486893 magnetization Broyden mixing: rms(total) = 0.17467E-03 rms(broyden)= 0.17398E-03 rms(prec ) = 0.20438E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 8.6790 5.4879 2.9423 2.5498 2.1088 2.1088 1.3208 1.3208 1.1338 1.1338 1.1692 1.1492 1.1492 0.8779 0.8779 0.9167 0.9167 0.8040 0.8040 0.7365 0.2687 0.6165 0.5145 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.17779111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08859338 PAW double counting = 18931.31175917 -18786.83638410 entropy T*S EENTRO = 0.05166407 eigenvalues EBANDS = -2151.28716333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54595974 eV energy without entropy = -383.59762381 energy(sigma->0) = -383.56318109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4763320E-04 (-0.2149642E-06) number of electron 183.9999972 magnetization augmentation part 6.1487070 magnetization Broyden mixing: rms(total) = 0.24870E-03 rms(broyden)= 0.24848E-03 rms(prec ) = 0.27580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6740 8.7942 5.6445 3.2228 2.5175 2.2005 2.2005 1.4161 1.4161 1.1570 1.1570 0.8792 0.8792 1.0788 1.0788 1.0441 1.0441 0.9178 0.9178 0.9745 0.7587 0.7587 0.2687 0.6158 0.5145 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.18019441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08850501 PAW double counting = 18931.26876156 -18786.79334981 entropy T*S EENTRO = 0.05167039 eigenvalues EBANDS = -2151.28476229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54600737 eV energy without entropy = -383.59767776 energy(sigma->0) = -383.56323083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2525822E-04 (-0.9314282E-07) number of electron 183.9999972 magnetization augmentation part 6.1487057 magnetization Broyden mixing: rms(total) = 0.12102E-03 rms(broyden)= 0.12077E-03 rms(prec ) = 0.13461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6985 8.8507 5.8346 3.3647 2.3892 2.3431 2.3431 1.6321 1.6321 1.3102 1.3102 0.8785 0.8785 1.0887 1.0887 1.1670 1.1670 0.9108 0.9108 0.2687 0.9189 0.7727 0.7727 0.8024 0.3941 0.6160 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.18413991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08862398 PAW double counting = 18931.26450098 -18786.78909090 entropy T*S EENTRO = 0.05166182 eigenvalues EBANDS = -2151.28095078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54603263 eV energy without entropy = -383.59769445 energy(sigma->0) = -383.56325323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1512075E-04 (-0.1049009E-06) number of electron 183.9999972 magnetization augmentation part 6.1486828 magnetization Broyden mixing: rms(total) = 0.12656E-03 rms(broyden)= 0.12592E-03 rms(prec ) = 0.13894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7139 8.8671 6.1141 3.8193 2.6386 2.3576 2.3576 1.9922 1.2151 1.2151 1.3488 1.3488 0.8790 0.8790 1.0338 1.0338 1.1885 0.9108 0.9108 0.9872 0.9872 0.2687 0.8505 0.7734 0.7734 0.3941 0.6160 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.18622946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08874851 PAW double counting = 18931.28445929 -18786.80907365 entropy T*S EENTRO = 0.05165453 eigenvalues EBANDS = -2151.27896914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54604775 eV energy without entropy = -383.59770227 energy(sigma->0) = -383.56326592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7803830E-05 (-0.3503753E-07) number of electron 183.9999972 magnetization augmentation part 6.1486828 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.06165658 -Hartree energ DENC = -20601.18254986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08857897 PAW double counting = 18931.23548971 -18786.76007229 entropy T*S EENTRO = 0.05165990 eigenvalues EBANDS = -2151.28252417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54605555 eV energy without entropy = -383.59771546 energy(sigma->0) = -383.56327552 -------------------------------------------------------------------------------------------------------- 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 -57.6153 2 -57.5397 3 -57.9030 4 -57.6680 5 -57.6007 6 -58.0156 7 -93.1917 8 -93.4753 9 -93.3196 10 -93.0484 11 -93.0035 12 -93.2038 13 -93.5755 14 -93.2234 15 -93.0239 16 -93.0189 17 -79.4867 18 -79.9417 19 -80.4031 20 -80.1608 21 -79.5263 22 -79.8630 23 -80.4920 24 -80.2682 25 -72.2231 26 -72.4034 27 -72.5461 28 -72.0649 29 -72.3651 30 -72.5209 31 -41.7185 32 -41.6393 33 -43.5430 34 -41.3514 35 -41.2983 36 -41.3796 37 -41.6876 38 -41.7113 39 -41.6668 40 -44.7604 41 -44.5905 42 -40.0745 43 -39.9762 44 -40.0473 45 -40.0438 46 -39.9539 47 -40.0344 48 -43.1120 49 -43.1237 50 -43.2381 51 -43.2484 52 -41.7930 53 -41.6956 54 -43.5970 55 -41.4267 56 -41.3633 57 -41.4415 58 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-6.0097 2.00012 89 -5.6183 2.06746 90 -5.6157 2.06641 91 -5.5529 1.97945 92 -5.5242 1.88652 93 -0.9114 -0.00000 94 -0.7288 -0.00000 95 -0.4965 -0.00000 96 -0.4746 -0.00000 97 -0.3075 -0.00000 98 -0.2700 -0.00000 99 -0.0975 -0.00000 100 -0.0576 0.00000 101 0.0536 0.00000 102 0.1950 0.00000 103 0.2337 0.00000 104 0.2582 0.00000 105 0.3017 0.00000 106 0.3526 0.00000 107 0.3967 0.00000 108 0.4209 0.00000 109 0.4761 0.00000 110 0.4928 0.00000 111 0.5184 0.00000 112 0.5851 0.00000 113 0.5946 0.00000 114 0.6733 0.00000 115 0.7026 0.00000 116 0.7114 0.00000 117 0.7337 0.00000 118 0.7813 0.00000 119 0.7992 0.00000 120 0.8185 0.00000 121 0.8595 0.00000 122 0.8749 0.00000 123 0.9186 0.00000 124 0.9226 0.00000 125 0.9982 0.00000 126 1.0264 0.00000 127 1.0584 0.00000 128 1.0672 0.00000 129 1.0750 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.182 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004 13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002 -0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442 -0.000 -0.001 8.448 0.005 -0.005 -18.667 -0.009 0.010 0.010 0.014 0.005 8.441 0.002 -0.009 -18.653 -0.004 0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654 total augmentation occupancy for first ion, spin component: 1 7.265 -3.080 0.019 -0.194 -0.116 0.002 -0.030 -0.018 -3.080 1.331 -0.013 0.155 0.085 -0.001 0.017 0.010 0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006 -0.194 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002 -0.116 0.085 0.003 -0.006 1.593 -0.006 0.002 0.128 0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 2998.82746 5397.54345 5865.67825 960.53881 1028.80746 -825.59663 Hartree 5086.75176 7421.72340 8092.70386 727.50196 865.38725 -786.97321 E(xc) -724.00700 -723.55882 -724.01850 0.72030 0.39631 0.01095 Local -10066.14939-14781.91587-15962.78633 -1645.48557 -1880.88686 1625.05123 n-local -63.49298 -63.61225 -66.44083 0.25159 0.73538 1.12897 augment 10.08747 9.32444 11.91512 -2.13002 -0.62645 -0.48962 Kinetic 2733.85259 2716.51649 2758.55392 -41.28659 -13.79387 -13.03488 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3673395 -11.2164051 -11.6317623 0.1104789 0.0192241 0.0968241 in kB -2.0236104 -1.9967411 -2.0706829 0.0196674 0.0034223 0.0172366 external PRESSURE = -2.0303448 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.821E+02 -.149E+02 0.117E+03 -.807E+02 0.147E+02 -.113E+03 -.137E+01 0.164E+00 -.335E+01 0.659E-04 -.129E-04 -.328E-04 -.322E+02 0.124E+03 -.749E+02 0.304E+02 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0.211E+02 0.339E+02 0.653E+02 -.246E+02 -.391E+02 -.685E+02 0.354E+01 0.529E+01 0.323E+01 -.613E-04 -.631E-04 -.361E-04 -.883E+02 -.241E+02 0.532E+02 0.949E+02 0.247E+02 -.558E+02 -.665E+01 -.603E+00 0.263E+01 0.570E-04 -.596E-05 -.124E-04 -.775E+02 0.422E+02 -.376E+02 0.820E+02 -.475E+02 0.397E+02 -.452E+01 0.526E+01 -.199E+01 -.928E-04 0.952E-04 -.438E-04 -.665E+02 -.723E+02 0.139E+02 0.701E+02 0.779E+02 -.167E+02 -.357E+01 -.558E+01 0.280E+01 -.785E-04 -.106E-03 0.536E-04 ----------------------------------------------------------------------------------------------- -.425E+02 0.227E+02 0.920E+02 -.995E-13 0.213E-12 -.536E-12 0.425E+02 -.227E+02 -.920E+02 0.934E-03 -.407E-03 0.721E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.47793 11.19692 6.32397 -0.013097 -0.009868 0.008371 10.85563 9.01742 8.52152 -0.001049 0.000932 0.001454 13.60741 10.88854 6.16712 0.002187 0.004007 -0.003399 17.78102 6.45582 4.65354 0.002639 -0.002093 -0.005879 15.85939 7.30211 6.95693 0.001036 0.002604 0.004058 15.47525 4.46090 4.03156 0.001668 0.000835 0.002793 9.90562 10.53607 7.98989 -0.002555 0.005307 -0.000963 12.13386 12.04019 6.26070 0.021564 0.012940 -0.004100 6.74764 10.20912 8.32947 -0.016027 0.034238 -0.003063 5.07932 8.55006 10.18030 0.006762 -0.010298 0.011555 6.62771 7.23538 7.84133 0.005241 -0.014956 0.003190 17.63739 7.12730 6.40794 0.004291 0.002322 -0.000337 17.30224 4.67436 4.38517 0.003931 0.006571 0.001914 19.62940 9.52467 6.91304 -0.015161 0.016714 -0.027829 19.35817 11.69837 8.97527 -0.153420 -0.081015 -0.074079 18.44374 12.21816 6.13517 0.072705 -0.004869 -0.174457 10.00455 11.74185 9.11904 -0.014261 -0.018555 -0.003563 8.31697 10.09910 7.87022 0.034160 -0.002949 -0.006287 12.18443 12.92538 7.68896 -0.018591 -0.016539 -0.000275 12.14472 13.06371 4.94749 -0.027826 -0.006751 0.026772 18.49554 6.14567 7.42909 -0.004261 -0.023910 -0.004278 18.31687 8.62760 6.48340 0.011525 0.007956 0.010540 17.76274 3.90175 5.79880 0.002687 -0.010446 -0.000099 18.19372 3.93327 3.18735 -0.008040 -0.004376 -0.019344 6.15958 8.63503 8.80177 -0.003187 -0.005011 -0.001530 6.66399 7.48719 6.13834 -0.024283 0.005201 -0.001428 3.65428 9.51702 10.07341 -0.007752 -0.007927 -0.014661 19.16410 11.14553 7.31844 0.054628 0.007215 0.139250 18.78070 11.83004 4.49120 -0.084383 -0.037665 0.003027 20.94299 12.09450 9.52281 0.023128 0.024932 -0.010369 10.46481 10.38814 5.57363 0.001750 -0.002067 -0.001429 9.72855 11.93896 5.99454 -0.002446 -0.001379 -0.001992 10.71732 12.38487 8.92259 0.010522 0.006822 -0.003739 10.75634 8.19725 7.79443 -0.000067 -0.005812 -0.000799 10.47651 8.65631 9.48941 -0.000712 -0.002222 0.003692 11.92692 9.23801 8.64531 -0.004861 0.000153 -0.001783 14.56126 11.44118 6.15634 -0.006791 -0.001068 0.000419 13.56654 10.27582 5.25312 0.002764 -0.000512 -0.001075 13.63610 10.20516 7.02885 -0.002309 0.000344 0.001032 12.93875 13.51564 7.84163 0.007133 0.009678 -0.000089 12.99382 13.23329 4.51206 0.021430 0.002441 -0.013885 6.57581 11.12294 9.49978 -0.004049 -0.006816 -0.004385 5.98316 10.74166 7.16342 -0.002894 -0.006285 0.005620 4.69320 7.11558 10.30291 -0.000217 0.006273 0.003441 5.77132 9.03708 11.40815 0.005587 0.003034 -0.001726 8.00581 6.80127 8.21464 -0.006949 0.003610 -0.002925 5.63388 6.16677 8.14645 0.002008 0.004119 -0.005692 7.45790 7.96380 5.71803 0.008571 0.005762 -0.007196 5.80950 7.69793 5.62741 0.007565 0.002718 0.001654 3.64875 10.46922 10.42798 0.003335 0.016621 0.005861 2.97440 9.39703 9.32651 0.004150 0.001275 0.007451 17.19858 7.09112 3.96423 0.001808 0.001953 -0.000133 18.84106 6.55813 4.35960 -0.006106 0.000989 0.002512 18.45025 5.20266 7.16570 0.000297 0.023103 0.003772 15.28542 7.96226 6.28919 -0.001229 0.006506 -0.003653 15.82249 7.73032 7.97026 -0.000575 -0.000246 -0.002982 15.35573 6.32399 6.99160 -0.004446 -0.002296 -0.003775 15.19693 3.39845 3.96196 0.001142 -0.007211 0.002654 15.19685 4.94384 3.08111 -0.001810 -0.002365 0.003719 14.86275 4.91831 4.82311 0.000615 -0.003412 0.003451 17.84427 2.93480 5.76433 0.007181 0.010658 -0.001893 17.79833 3.85442 2.30552 0.009436 0.004206 0.017411 20.28993 8.94874 8.12273 0.002560 0.000650 0.000264 20.58004 9.51605 5.76256 0.002910 -0.004269 0.002468 18.53273 12.93964 9.07283 0.016444 0.004963 0.012084 18.86705 10.63684 9.89926 0.020182 0.015939 0.006865 16.95270 12.20371 6.24910 -0.020436 0.000112 0.016809 18.95644 13.59422 6.40284 -0.002152 0.003608 0.020695 18.28385 11.06478 4.03760 0.042104 0.057631 0.043556 19.72783 11.90345 4.12627 -0.015471 -0.010000 0.012924 21.58334 11.35050 9.78735 0.033375 -0.032245 0.020501 21.45086 12.87535 9.11373 0.016397 0.020493 0.003310 ----------------------------------------------------------------------------------- total drift: 0.000425 0.030460 -0.000002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5460555517 eV energy without entropy= -383.5977154564 energy(sigma->0) = -383.56327552 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.671 1.504 0.017 2.192 4 0.672 1.491 0.013 2.176 5 0.672 1.504 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.333 1.958 8 0.672 0.959 0.316 1.947 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.235 1.895 12 0.667 0.959 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.673 0.966 0.273 1.913 15 0.678 0.982 0.237 1.897 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.946 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.237 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.961 2.238 0.014 3.213 30 0.965 2.234 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 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 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 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 0.149 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 0.153 68 0.152 0.001 0.000 0.153 69 0.160 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 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 321.533 User time (sec): 316.610 System time (sec): 4.923 Elapsed time (sec): 321.732 Maximum memory used (kb): 2897912. Average memory used (kb): N/A Minor page faults: 252984 Major page faults: 0 Voluntary context switches: 5320