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 06:03:17 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.557 0.580 0.502- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.475 0.348- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.73 28 1.76 17 0.274 0.523 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.610 0.583 0.342- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.463 0.556 0.353- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.385 0.658- 70 1.01 69 1.01 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.278- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.458 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.468 0.578 0.412- 27 1.02 52 0.648 0.639 0.571- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.575- 5 1.10 56 0.536 0.542 0.470- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.579- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.673- 29 1.01 70 0.635 0.356 0.672- 29 1.01 71 0.638 0.268 0.294- 30 1.02 72 0.622 0.219 0.380- 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) 0.207905620 0.528244590 0.314005400 0.259616080 0.397856400 0.265750810 0.129509360 0.457063200 0.215338510 0.652821690 0.638003290 0.498369370 0.556856290 0.580067830 0.502194860 0.602538950 0.774872280 0.498233370 0.261665570 0.490961420 0.272361980 0.161252950 0.536589070 0.233039630 0.353256670 0.540688500 0.348874020 0.441874430 0.475422760 0.347771860 0.367567930 0.423200520 0.472988520 0.613439170 0.574132340 0.451255590 0.650271900 0.724491640 0.453437070 0.643312990 0.421366970 0.447499590 0.578375860 0.319818030 0.376855070 0.572956640 0.365442650 0.571248710 0.273962900 0.522898720 0.173717050 0.301908520 0.511507720 0.342721190 0.185705570 0.562603240 0.138821460 0.126045960 0.597601660 0.260929460 0.609727010 0.582504580 0.341576800 0.633352060 0.499475240 0.474975720 0.646695600 0.713252640 0.342905510 0.697717370 0.766128500 0.469340350 0.387885730 0.477616070 0.390329780 0.338233720 0.460803280 0.558410350 0.462876680 0.555733510 0.352502070 0.597941850 0.369031820 0.465204040 0.608599810 0.384508800 0.658163430 0.612908320 0.257054960 0.338563880 0.196238560 0.499695060 0.372459660 0.215847480 0.579127270 0.337833700 0.248848650 0.544452790 0.143385180 0.254402690 0.374564400 0.331299680 0.291288550 0.378674660 0.239021170 0.232849430 0.381049380 0.220874350 0.103032020 0.463536030 0.165231960 0.113865280 0.439556520 0.277566350 0.151782290 0.417043740 0.191843970 0.167010790 0.585730690 0.095999250 0.097532270 0.585149420 0.286354850 0.369706380 0.560760410 0.259346030 0.352021300 0.599288920 0.409876020 0.466313480 0.423775530 0.400925460 0.444146350 0.457534630 0.251527010 0.336177480 0.374154910 0.432433220 0.407078710 0.388907020 0.511881590 0.306684750 0.477439970 0.547062650 0.354141820 0.491716290 0.602078810 0.487142510 0.569901990 0.308963950 0.468146020 0.578059840 0.412448430 0.648491190 0.639236300 0.571398570 0.686935410 0.619614670 0.485889690 0.622761250 0.624218260 0.318958010 0.556534920 0.570858630 0.574504180 0.535868510 0.541879700 0.470331380 0.541763210 0.629341530 0.489681490 0.601665150 0.825297680 0.468772140 0.604541580 0.780474550 0.571235050 0.570403460 0.750797580 0.483279630 0.653900600 0.750985050 0.304738680 0.697974530 0.801029890 0.513986560 0.654678360 0.416259990 0.350434380 0.682546430 0.400982410 0.502167180 0.536472260 0.288249600 0.409624410 0.570058610 0.362832800 0.297260870 0.535693990 0.414635420 0.578715040 0.556216670 0.295668570 0.583625860 0.614759160 0.433056850 0.673329280 0.635401710 0.355579860 0.671963190 0.637534250 0.268231110 0.294469940 0.622436650 0.219010670 0.379643800 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) 0.20790562 0.52824459 0.31400540 0.25961608 0.39785640 0.26575081 0.12950936 0.45706320 0.21533851 0.65282169 0.63800329 0.49836937 0.55685629 0.58006783 0.50219486 0.60253895 0.77487228 0.49823337 0.26166557 0.49096142 0.27236198 0.16125295 0.53658907 0.23303963 0.35325667 0.54068850 0.34887402 0.44187443 0.47542276 0.34777186 0.36756793 0.42320052 0.47298852 0.61343917 0.57413234 0.45125559 0.65027190 0.72449164 0.45343707 0.64331299 0.42136697 0.44749959 0.57837586 0.31981803 0.37685507 0.57295664 0.36544265 0.57124871 0.27396290 0.52289872 0.17371705 0.30190852 0.51150772 0.34272119 0.18570557 0.56260324 0.13882146 0.12604596 0.59760166 0.26092946 0.60972701 0.58250458 0.34157680 0.63335206 0.49947524 0.47497572 0.64669560 0.71325264 0.34290551 0.69771737 0.76612850 0.46934035 0.38788573 0.47761607 0.39032978 0.33823372 0.46080328 0.55841035 0.46287668 0.55573351 0.35250207 0.59794185 0.36903182 0.46520404 0.60859981 0.38450880 0.65816343 0.61290832 0.25705496 0.33856388 0.19623856 0.49969506 0.37245966 0.21584748 0.57912727 0.33783370 0.24884865 0.54445279 0.14338518 0.25440269 0.37456440 0.33129968 0.29128855 0.37867466 0.23902117 0.23284943 0.38104938 0.22087435 0.10303202 0.46353603 0.16523196 0.11386528 0.43955652 0.27756635 0.15178229 0.41704374 0.19184397 0.16701079 0.58573069 0.09599925 0.09753227 0.58514942 0.28635485 0.36970638 0.56076041 0.25934603 0.35202130 0.59928892 0.40987602 0.46631348 0.42377553 0.40092546 0.44414635 0.45753463 0.25152701 0.33617748 0.37415491 0.43243322 0.40707871 0.38890702 0.51188159 0.30668475 0.47743997 0.54706265 0.35414182 0.49171629 0.60207881 0.48714251 0.56990199 0.30896395 0.46814602 0.57805984 0.41244843 0.64849119 0.63923630 0.57139857 0.68693541 0.61961467 0.48588969 0.62276125 0.62421826 0.31895801 0.55653492 0.57085863 0.57450418 0.53586851 0.54187970 0.47033138 0.54176321 0.62934153 0.48968149 0.60166515 0.82529768 0.46877214 0.60454158 0.78047455 0.57123505 0.57040346 0.75079758 0.48327963 0.65390060 0.75098505 0.30473868 0.69797453 0.80102989 0.51398656 0.65467836 0.41625999 0.35043438 0.68254643 0.40098241 0.50216718 0.53647226 0.28824960 0.40962441 0.57005861 0.36283280 0.29726087 0.53569399 0.41463542 0.57871504 0.55621667 0.29566857 0.58362586 0.61475916 0.43305685 0.67332928 0.63540171 0.35557986 0.67196319 0.63753425 0.26823111 0.29446994 0.62243665 0.21901067 0.37964380 position of ions in cartesian coordinates (Angst): 6.23716860 10.56489180 4.71008100 7.78848240 7.95712800 3.98626215 3.88528080 9.14126400 3.23007765 19.58465070 12.76006580 7.47554055 16.70568870 11.60135660 7.53292290 18.07616850 15.49744560 7.47350055 7.84996710 9.81922840 4.08542970 4.83758850 10.73178140 3.49559445 10.59770010 10.81377000 5.23311030 13.25623290 9.50845520 5.21657790 11.02703790 8.46401040 7.09482780 18.40317510 11.48264680 6.76883385 19.50815700 14.48983280 6.80155605 19.29938970 8.42733940 6.71249385 17.35127580 6.39636060 5.65282605 17.18869920 7.30885300 8.56873065 8.21888700 10.45797440 2.60575575 9.05725560 10.23015440 5.14081785 5.57116710 11.25206480 2.08232190 3.78137880 11.95203320 3.91394190 18.29181030 11.65009160 5.12365200 19.00056180 9.98950480 7.12463580 19.40086800 14.26505280 5.14358265 20.93152110 15.32257000 7.04010525 11.63657190 9.55232140 5.85494670 10.14701160 9.21606560 8.37615525 13.88630040 11.11467020 5.28753105 17.93825550 7.38063640 6.97806060 18.25799430 7.69017600 9.87245145 18.38724960 5.14109920 5.07845820 5.88715680 9.99390120 5.58689490 6.47542440 11.58254540 5.06750550 7.46545950 10.88905580 2.15077770 7.63208070 7.49128800 4.96949520 8.73865650 7.57349320 3.58531755 6.98548290 7.62098760 3.31311525 3.09096060 9.27072060 2.47847940 3.41595840 8.79113040 4.16349525 4.55346870 8.34087480 2.87765955 5.01032370 11.71461380 1.43998875 2.92596810 11.70298840 4.29532275 11.09119140 11.21520820 3.89019045 10.56063900 11.98577840 6.14814030 13.98940440 8.47551060 6.01388190 13.32439050 9.15069260 3.77290515 10.08532440 7.48309820 6.48649830 12.21236130 7.77814040 7.67822385 9.20054250 9.54879940 8.20593975 10.62425460 9.83432580 9.03118215 14.61427530 11.39803980 4.63445925 14.04438060 11.56119680 6.18672645 19.45473570 12.78472600 8.57097855 20.60806230 12.39229340 7.28834535 18.68283750 12.48436520 4.78437015 16.69604760 11.41717260 8.61756270 16.07605530 10.83759400 7.05497070 16.25289630 12.58683060 7.34522235 18.04995450 16.50595360 7.03158210 18.13624740 15.60949100 8.56852575 17.11210380 15.01595160 7.24919445 19.61701800 15.01970100 4.57108020 20.93923590 16.02059780 7.70979840 19.64035080 8.32519980 5.25651570 20.47639290 8.01964820 7.53250770 16.09416780 5.76499200 6.14436615 17.10175830 7.25665600 4.45891305 16.07081970 8.29270840 8.68072560 16.68650010 5.91337140 8.75438790 18.44277480 8.66113700 10.09993920 19.06205130 7.11159720 10.07944785 19.12602750 5.36462220 4.41704910 18.67309950 4.38021340 5.69465700 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2394 Maximum index for augmentation-charges 1419 (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) : 0.1448995E+04 (-0.4419850E+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 = 14188.56420713 -Hartree energ DENC = -19706.24180012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86315483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00112982 eigenvalues EBANDS = -1103.03903660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.99534760 eV energy without entropy = 1448.99647741 energy(sigma->0) = 1448.99572420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224430E+04 (-0.1148325E+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 = 14188.56420713 -Hartree energ DENC = -19706.24180012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86315483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04121048 eigenvalues EBANDS = -2327.51104191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.56568260 eV energy without entropy = 224.52447211 energy(sigma->0) = 224.55194577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871645E+03 (-0.5837119E+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 = 14188.56420713 -Hartree energ DENC = -19706.24180012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86315483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02835567 eigenvalues EBANDS = -2914.66270783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.59883814 eV energy without entropy = -362.62719381 energy(sigma->0) = -362.60829003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7084795E+02 (-0.7062055E+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 = 14188.56420713 -Hartree energ DENC = -19706.24180012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86315483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932101 eigenvalues EBANDS = -2985.52162782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44679279 eV energy without entropy = -433.48611380 energy(sigma->0) = -433.45989980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591776E+01 (-0.1589124E+01) number of electron 184.0000060 magnetization augmentation part 8.2866191 magnetization Broyden mixing: rms(total) = 0.42630E+01 rms(broyden)= 0.42605E+01 rms(prec ) = 0.44231E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -19706.24180012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86315483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03962519 eigenvalues EBANDS = -2987.11370845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03856924 eV energy without entropy = -435.07819443 energy(sigma->0) = -435.05177764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597497E+02 (-0.1480896E+02) number of electron 184.0000054 magnetization augmentation part 6.3910328 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20135.05994993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17610641 PAW double counting = 10126.49985616 -9981.01125787 entropy T*S EENTRO = 0.05236560 eigenvalues EBANDS = -2532.52663675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06360367 eV energy without entropy = -389.11596926 energy(sigma->0) = -389.08105886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469881E+01 (-0.1319086E+01) number of electron 184.0000054 magnetization augmentation part 6.1016127 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20277.91128660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38073875 PAW double counting = 15024.11522728 -14879.34869688 entropy T*S EENTRO = 0.03807955 eigenvalues EBANDS = -2393.67369754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59372271 eV energy without entropy = -385.63180226 energy(sigma->0) = -385.60641589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1464536E+01 (-0.1887237E+00) number of electron 184.0000054 magnetization augmentation part 6.1934367 magnetization Broyden mixing: rms(total) = 0.43671E+00 rms(broyden)= 0.43662E+00 rms(prec ) = 0.45707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 2.2239 1.0666 1.0666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20351.10759188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38930720 PAW double counting = 17252.77052674 -17108.21806782 entropy T*S EENTRO = 0.05022759 eigenvalues EBANDS = -2322.81950149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12918693 eV energy without entropy = -384.17941452 energy(sigma->0) = -384.14592946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5332126E+00 (-0.1366089E+00) number of electron 184.0000053 magnetization augmentation part 6.1731578 magnetization Broyden mixing: rms(total) = 0.13098E+00 rms(broyden)= 0.13079E+00 rms(prec ) = 0.14978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 2.3179 1.0542 1.0542 0.8005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20431.37279571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37882806 PAW double counting = 18866.67813947 -18722.41465962 entropy T*S EENTRO = 0.03038337 eigenvalues EBANDS = -2245.70178262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59597433 eV energy without entropy = -383.62635769 energy(sigma->0) = -383.60610211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7627892E-01 (-0.2791975E-01) number of electron 184.0000053 magnetization augmentation part 6.1602371 magnetization Broyden mixing: rms(total) = 0.10539E+00 rms(broyden)= 0.10523E+00 rms(prec ) = 0.12161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 2.3104 1.1021 0.9950 0.7194 0.7194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20452.17872899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05500499 PAW double counting = 19023.18023258 -18878.90985486 entropy T*S EENTRO = 0.03962066 eigenvalues EBANDS = -2225.51188250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51969540 eV energy without entropy = -383.55931606 energy(sigma->0) = -383.53290229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2357603E-01 (-0.1988680E-01) number of electron 184.0000052 magnetization augmentation part 6.1545462 magnetization Broyden mixing: rms(total) = 0.84184E-01 rms(broyden)= 0.84004E-01 rms(prec ) = 0.10064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 2.2404 1.3770 1.0457 1.0457 0.8758 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20459.82359502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19952369 PAW double counting = 19024.94572514 -18880.64725319 entropy T*S EENTRO = 0.04251801 eigenvalues EBANDS = -2218.01895072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49611937 eV energy without entropy = -383.53863738 energy(sigma->0) = -383.51029204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1560115E-01 (-0.2395126E-01) number of electron 184.0000053 magnetization augmentation part 6.1562215 magnetization Broyden mixing: rms(total) = 0.10700E+00 rms(broyden)= 0.10675E+00 rms(prec ) = 0.12270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 2.1636 1.6208 1.0788 1.0788 0.7441 0.4287 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20473.64836230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40694574 PAW double counting = 18996.93790957 -18852.58064376 entropy T*S EENTRO = 0.04730199 eigenvalues EBANDS = -2204.44958218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48051821 eV energy without entropy = -383.52782020 energy(sigma->0) = -383.49628554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2318995E-01 (-0.8677395E-02) number of electron 184.0000053 magnetization augmentation part 6.1577510 magnetization Broyden mixing: rms(total) = 0.41934E-01 rms(broyden)= 0.41719E-01 rms(prec ) = 0.56138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 2.2305 2.2305 1.1055 1.1055 0.7914 0.7914 0.3588 0.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20480.41467415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51340460 PAW double counting = 18987.53725457 -18843.15950357 entropy T*S EENTRO = 0.04942289 eigenvalues EBANDS = -2197.78914533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45732827 eV energy without entropy = -383.50675116 energy(sigma->0) = -383.47380256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1294775E-01 (-0.2313678E-02) number of electron 184.0000053 magnetization augmentation part 6.1531064 magnetization Broyden mixing: rms(total) = 0.40844E-01 rms(broyden)= 0.40821E-01 rms(prec ) = 0.51464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 2.4142 2.4142 1.1337 1.1337 1.0549 1.0549 0.6704 0.3451 0.3451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20497.36142351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81755622 PAW double counting = 18983.76490109 -18839.35430823 entropy T*S EENTRO = 0.04958376 eigenvalues EBANDS = -2181.16660257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44438052 eV energy without entropy = -383.49396428 energy(sigma->0) = -383.46090844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2051235E-03 (-0.3447112E-02) number of electron 184.0000053 magnetization augmentation part 6.1494325 magnetization Broyden mixing: rms(total) = 0.35101E-01 rms(broyden)= 0.34941E-01 rms(prec ) = 0.43120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 2.5939 2.5939 1.1934 1.1934 1.0239 1.0239 0.7257 0.7257 0.3417 0.3417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20510.53414213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00750074 PAW double counting = 18970.38556756 -18825.95819628 entropy T*S EENTRO = 0.05110059 eigenvalues EBANDS = -2168.20191861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44417540 eV energy without entropy = -383.49527599 energy(sigma->0) = -383.46120893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2975389E-02 (-0.6610486E-03) number of electron 184.0000053 magnetization augmentation part 6.1497013 magnetization Broyden mixing: rms(total) = 0.17979E-01 rms(broyden)= 0.17913E-01 rms(prec ) = 0.24185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 2.7286 2.7286 1.2844 1.2844 1.0317 1.0317 0.8354 0.8354 0.5951 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20518.80884322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09117946 PAW double counting = 18954.69890179 -18810.25518463 entropy T*S EENTRO = 0.04926111 eigenvalues EBANDS = -2160.02837802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44715078 eV energy without entropy = -383.49641189 energy(sigma->0) = -383.46357115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5952047E-02 (-0.3127638E-03) number of electron 184.0000053 magnetization augmentation part 6.1497021 magnetization Broyden mixing: rms(total) = 0.13127E-01 rms(broyden)= 0.13104E-01 rms(prec ) = 0.18463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 3.4719 2.5103 1.2486 1.2486 1.1106 1.1106 1.0427 0.8731 0.8731 0.5467 0.3428 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20525.32599882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15464445 PAW double counting = 18943.87839303 -18799.42686778 entropy T*S EENTRO = 0.05025558 eigenvalues EBANDS = -2153.58944202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45310283 eV energy without entropy = -383.50335841 energy(sigma->0) = -383.46985469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7189208E-02 (-0.2618823E-03) number of electron 184.0000053 magnetization augmentation part 6.1486873 magnetization Broyden mixing: rms(total) = 0.18442E-01 rms(broyden)= 0.18382E-01 rms(prec ) = 0.21986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 3.6969 2.5034 1.5447 1.5447 1.0778 1.0778 0.9354 0.9354 0.7338 0.7338 0.3431 0.3431 0.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20532.34034247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22069025 PAW double counting = 18936.30317870 -18791.84645154 entropy T*S EENTRO = 0.04862900 eigenvalues EBANDS = -2146.65190870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46029204 eV energy without entropy = -383.50892104 energy(sigma->0) = -383.47650171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6537188E-02 (-0.2080778E-03) number of electron 184.0000053 magnetization augmentation part 6.1489635 magnetization Broyden mixing: rms(total) = 0.11524E-01 rms(broyden)= 0.11443E-01 rms(prec ) = 0.13983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 4.5491 2.4067 1.8579 1.2247 1.2247 1.1284 1.1284 0.9798 0.9798 0.7115 0.7115 0.3432 0.3432 0.3944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20535.84916975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23893594 PAW double counting = 18934.44346182 -18789.98572670 entropy T*S EENTRO = 0.05030335 eigenvalues EBANDS = -2143.17054662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46682923 eV energy without entropy = -383.51713258 energy(sigma->0) = -383.48359701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8269323E-02 (-0.1500059E-03) number of electron 184.0000053 magnetization augmentation part 6.1487567 magnetization Broyden mixing: rms(total) = 0.79531E-02 rms(broyden)= 0.79426E-02 rms(prec ) = 0.93035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 5.2563 2.4040 2.4040 1.5370 1.5370 1.2404 0.9452 0.9452 1.0279 0.8126 0.8126 0.7604 0.3432 0.3432 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20540.86755126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26392875 PAW double counting = 18931.83545339 -18787.37597379 entropy T*S EENTRO = 0.04975437 eigenvalues EBANDS = -2138.18662273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47509855 eV energy without entropy = -383.52485292 energy(sigma->0) = -383.49168334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9219229E-02 (-0.1494990E-03) number of electron 184.0000053 magnetization augmentation part 6.1483505 magnetization Broyden mixing: rms(total) = 0.83973E-02 rms(broyden)= 0.83615E-02 rms(prec ) = 0.93271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 6.1309 2.7850 2.4570 1.4640 1.4640 0.9772 0.9772 1.1260 1.0592 1.0592 0.7193 0.6964 0.6964 0.3432 0.3432 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20543.63087995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26426027 PAW double counting = 18933.94155894 -18789.48301103 entropy T*S EENTRO = 0.04924893 eigenvalues EBANDS = -2135.43140767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48431778 eV energy without entropy = -383.53356670 energy(sigma->0) = -383.50073409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2675976E-02 (-0.2791659E-04) number of electron 184.0000053 magnetization augmentation part 6.1481902 magnetization Broyden mixing: rms(total) = 0.54069E-02 rms(broyden)= 0.53878E-02 rms(prec ) = 0.60436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 6.4776 2.9399 2.4313 1.3974 1.3974 1.0910 1.0910 1.2277 0.9741 0.9741 0.7993 0.7993 0.7725 0.7725 0.3432 0.3432 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20544.50725743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26407392 PAW double counting = 18935.50782233 -18791.04938072 entropy T*S EENTRO = 0.04974525 eigenvalues EBANDS = -2134.55790984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48699375 eV energy without entropy = -383.53673901 energy(sigma->0) = -383.50357551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1836006E-02 (-0.1397699E-04) number of electron 184.0000053 magnetization augmentation part 6.1483832 magnetization Broyden mixing: rms(total) = 0.20064E-02 rms(broyden)= 0.20005E-02 rms(prec ) = 0.25029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 6.9306 3.1650 2.3983 1.2593 1.2593 1.3430 1.2298 1.2298 1.1898 1.1898 0.8828 0.8828 0.7473 0.7219 0.7219 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20544.82318191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26063086 PAW double counting = 18936.32994637 -18791.87092571 entropy T*S EENTRO = 0.04963991 eigenvalues EBANDS = -2134.24085201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48882976 eV energy without entropy = -383.53846967 energy(sigma->0) = -383.50537640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2835242E-02 (-0.1194577E-04) number of electron 184.0000053 magnetization augmentation part 6.1483732 magnetization Broyden mixing: rms(total) = 0.13931E-02 rms(broyden)= 0.13913E-02 rms(prec ) = 0.17546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 7.5016 3.7272 2.3563 2.3563 1.2105 1.2105 1.1766 1.1766 1.2145 1.2145 0.8952 0.8952 0.9323 0.7755 0.7379 0.7379 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.09702745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25488938 PAW double counting = 18938.56480252 -18794.10564579 entropy T*S EENTRO = 0.04967321 eigenvalues EBANDS = -2133.96426960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49166500 eV energy without entropy = -383.54133821 energy(sigma->0) = -383.50822274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2087220E-02 (-0.1155774E-04) number of electron 184.0000053 magnetization augmentation part 6.1483176 magnetization Broyden mixing: rms(total) = 0.18253E-02 rms(broyden)= 0.18187E-02 rms(prec ) = 0.20538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5827 7.8923 4.2403 2.4722 2.4722 1.2905 1.2905 1.1698 1.1698 1.2241 1.2241 1.0618 0.9014 0.9014 0.8703 0.8703 0.7546 0.7546 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.30061812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25020858 PAW double counting = 18939.74504569 -18795.28556808 entropy T*S EENTRO = 0.04954438 eigenvalues EBANDS = -2133.75827739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49375222 eV energy without entropy = -383.54329660 energy(sigma->0) = -383.51026701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7824369E-03 (-0.4084511E-05) number of electron 184.0000053 magnetization augmentation part 6.1482669 magnetization Broyden mixing: rms(total) = 0.61228E-03 rms(broyden)= 0.60683E-03 rms(prec ) = 0.72586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5977 8.0162 4.6865 2.5431 2.5431 1.2735 1.2735 1.3680 1.3680 1.2074 1.2074 1.2022 0.9179 0.9179 0.7476 0.7476 0.8569 0.7903 0.7903 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.36720198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24934984 PAW double counting = 18939.64205711 -18795.18280179 entropy T*S EENTRO = 0.04962000 eigenvalues EBANDS = -2133.69147057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49453466 eV energy without entropy = -383.54415466 energy(sigma->0) = -383.51107466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3382496E-03 (-0.1050139E-05) number of electron 184.0000053 magnetization augmentation part 6.1482389 magnetization Broyden mixing: rms(total) = 0.48763E-03 rms(broyden)= 0.48620E-03 rms(prec ) = 0.56830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6307 8.2913 5.0832 2.6287 2.6287 1.5492 1.5492 1.2820 1.2820 1.3421 1.0791 1.0791 1.0578 1.0578 0.8741 0.8741 0.8149 0.8149 0.7465 0.7465 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.39684836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24912629 PAW double counting = 18939.22675983 -18794.76757542 entropy T*S EENTRO = 0.04964548 eigenvalues EBANDS = -2133.66189347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49487291 eV energy without entropy = -383.54451839 energy(sigma->0) = -383.51142140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1925982E-03 (-0.6091464E-06) number of electron 184.0000053 magnetization augmentation part 6.1482447 magnetization Broyden mixing: rms(total) = 0.41061E-03 rms(broyden)= 0.40999E-03 rms(prec ) = 0.46493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6687 8.4366 5.5992 3.0616 2.4528 2.1859 1.3145 1.3145 1.3486 1.3486 1.1382 1.1382 1.0952 1.0952 0.9108 0.9108 0.8344 0.7585 0.7585 0.7923 0.7923 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.41560921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24897505 PAW double counting = 18938.88862568 -18794.42941054 entropy T*S EENTRO = 0.04964561 eigenvalues EBANDS = -2133.64320481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49506551 eV energy without entropy = -383.54471112 energy(sigma->0) = -383.51161404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1094381E-03 (-0.4279763E-06) number of electron 184.0000053 magnetization augmentation part 6.1482716 magnetization Broyden mixing: rms(total) = 0.29817E-03 rms(broyden)= 0.29755E-03 rms(prec ) = 0.33241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6579 8.5169 5.7232 3.2299 2.4727 2.2434 1.2892 1.2892 1.2442 1.2442 1.2628 1.2628 1.0201 1.0201 0.9985 0.9985 0.8867 0.8867 0.7524 0.7524 0.8005 0.8005 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.43112654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24888647 PAW double counting = 18938.65023824 -18794.19099077 entropy T*S EENTRO = 0.04963025 eigenvalues EBANDS = -2133.62772532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49517494 eV energy without entropy = -383.54480520 energy(sigma->0) = -383.51171836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3320701E-04 (-0.1269889E-06) number of electron 184.0000053 magnetization augmentation part 6.1482721 magnetization Broyden mixing: rms(total) = 0.16419E-03 rms(broyden)= 0.16391E-03 rms(prec ) = 0.18904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6994 8.5905 6.0034 3.5899 2.4017 2.2632 1.5762 1.5762 1.3304 1.3304 1.3746 1.1179 1.1179 1.1783 1.1783 0.9113 0.9113 0.9004 0.9004 0.7538 0.7538 0.8158 0.8158 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.44096293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24899582 PAW double counting = 18938.57893776 -18794.11969782 entropy T*S EENTRO = 0.04962628 eigenvalues EBANDS = -2133.61801998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49520815 eV energy without entropy = -383.54483443 energy(sigma->0) = -383.51175024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.4074465E-04 (-0.1746736E-06) number of electron 184.0000053 magnetization augmentation part 6.1482571 magnetization Broyden mixing: rms(total) = 0.11885E-03 rms(broyden)= 0.11828E-03 rms(prec ) = 0.13174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7094 8.7302 6.2906 3.8257 2.5343 2.3785 2.1029 1.2825 1.2825 1.2790 1.2790 1.1946 1.1946 1.0991 1.0991 0.9583 0.9583 0.9283 0.9283 0.7538 0.7538 0.8590 0.8195 0.8195 0.3432 0.3432 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.45515568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24917735 PAW double counting = 18938.60184720 -18794.14261992 entropy T*S EENTRO = 0.04962139 eigenvalues EBANDS = -2133.60403196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49524890 eV energy without entropy = -383.54487028 energy(sigma->0) = -383.51178936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1229932E-04 (-0.5651372E-07) number of electron 184.0000053 magnetization augmentation part 6.1482521 magnetization Broyden mixing: rms(total) = 0.10187E-03 rms(broyden)= 0.10174E-03 rms(prec ) = 0.11126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6981 8.7672 6.3859 4.0509 2.6073 2.4690 1.9733 1.2728 1.2728 1.2533 1.2533 1.3370 1.3370 1.1175 1.1175 1.0515 1.0515 0.9063 0.9063 0.7550 0.7550 0.8247 0.8080 0.8080 0.3432 0.3432 0.4077 0.6722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.45753843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24907714 PAW double counting = 18938.67233838 -18794.21311289 entropy T*S EENTRO = 0.04962231 eigenvalues EBANDS = -2133.60156043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49526120 eV energy without entropy = -383.54488351 energy(sigma->0) = -383.51180197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5112503E-05 (-0.3744474E-07) number of electron 184.0000053 magnetization augmentation part 6.1482521 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14188.56420713 -Hartree energ DENC = -20545.45787825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24902570 PAW double counting = 18938.67091618 -18794.21167670 entropy T*S EENTRO = 0.04962517 eigenvalues EBANDS = -2133.60119115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49526631 eV energy without entropy = -383.54489148 energy(sigma->0) = -383.51180803 -------------------------------------------------------------------------------------------------------- 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 -57.5800 2 -57.4071 3 -57.9737 4 -57.6468 5 -57.5653 6 -58.0373 7 -93.0572 8 -93.5179 9 -93.0360 10 -92.7752 11 -92.7785 12 -93.1792 13 -93.5820 14 -93.1445 15 -92.8065 16 -92.8336 17 -79.3529 18 -79.6984 19 -80.4373 20 -80.2411 21 -79.5304 22 -79.8282 23 -80.5013 24 -80.2926 25 -71.9762 26 -72.2309 27 -72.2356 28 -71.9521 29 -72.1777 30 -72.3177 31 -41.7063 32 -41.6118 33 -43.4047 34 -41.2142 35 -41.1664 36 -41.2720 37 -41.7702 38 -41.8029 39 -41.7359 40 -44.7615 41 -44.6862 42 -39.7472 43 -39.7670 44 -39.6970 45 -39.7919 46 -39.7251 47 -39.8164 48 -42.9234 49 -42.9212 50 -42.8889 51 -42.9575 52 -41.7821 53 -41.6948 54 -43.5490 55 -41.3911 56 -41.3406 57 -41.4731 58 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-5.8959 2.00001 89 -5.4073 2.05972 90 -5.3901 2.04297 91 -5.3617 1.99269 92 -5.3323 1.90461 93 -0.8345 -0.00000 94 -0.7642 -0.00000 95 -0.3770 -0.00000 96 -0.3255 -0.00000 97 -0.2007 -0.00000 98 -0.1108 -0.00000 99 -0.0486 -0.00000 100 -0.0291 -0.00000 101 0.1475 0.00000 102 0.2463 0.00000 103 0.2843 0.00000 104 0.3369 0.00000 105 0.3819 0.00000 106 0.4052 0.00000 107 0.5183 0.00000 108 0.5260 0.00000 109 0.5504 0.00000 110 0.6088 0.00000 111 0.6387 0.00000 112 0.6643 0.00000 113 0.6776 0.00000 114 0.7006 0.00000 115 0.7516 0.00000 116 0.7741 0.00000 117 0.8052 0.00000 118 0.8173 0.00000 119 0.8349 0.00000 120 0.8510 0.00000 121 0.9065 0.00000 122 0.9233 0.00000 123 0.9307 0.00000 124 1.0508 0.00000 125 1.0574 0.00000 126 1.0835 0.00000 127 1.0947 0.00000 128 1.1158 0.00000 129 1.1588 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 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.536 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.005 8.446 -0.003 0.005 -18.661 0.005 -0.010 -0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.652 0.003 0.003 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.639 total augmentation occupancy for first ion, spin component: 1 7.263 -3.079 0.100 0.199 -0.037 0.015 0.031 -0.006 -3.079 1.333 -0.075 -0.158 0.036 -0.008 -0.017 0.004 0.100 -0.075 1.592 -0.001 -0.005 0.137 -0.003 0.006 0.199 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.602 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5007.16845 3846.32226 5335.06076 625.59275 -449.81066 1348.56327 Hartree 6994.50459 5972.59302 7578.36073 530.05590 -380.32481 1305.86980 E(xc) -723.89027 -724.13972 -723.96823 0.26300 -0.30081 -0.09383 Local -13993.05810-11806.95206-14881.86345 -1148.92673 808.94304 -2656.88790 n-local -65.49646 -62.75562 -64.63971 -0.14125 -0.03846 -1.65088 augment 10.96464 10.15870 10.09467 -0.31151 1.44268 -0.03576 Kinetic 2746.70088 2741.43017 2722.80016 -6.40676 20.21367 4.43739 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3435292 -10.5805103 -11.3923251 0.1254031 0.1246547 0.2020978 in kB -1.8413520 -1.8835393 -2.0280583 0.0223242 0.0221910 0.0359774 external PRESSURE = -1.9176499 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 ----------------------------------------------------------------------------------------------- 0.959E+02 -.315E+02 -.107E+03 -.948E+02 0.302E+02 0.104E+03 -.111E+01 0.134E+01 0.327E+01 0.113E-03 -.499E-04 0.594E-04 0.554E+02 0.183E+03 0.263E+02 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0.883E-04 -.273E+02 -.582E+02 -.553E+02 0.286E+02 0.652E+02 0.570E+02 -.125E+01 -.694E+01 -.170E+01 -.591E-04 -.169E-03 -.487E-05 -.757E+02 0.574E+02 -.455E+02 0.816E+02 -.617E+02 0.471E+02 -.575E+01 0.421E+01 -.158E+01 -.170E-03 0.134E-03 -.771E-05 -.702E+02 0.114E+02 0.648E+02 0.754E+02 -.985E+01 -.696E+02 -.517E+01 -.156E+01 0.478E+01 0.258E-03 0.807E-04 -.220E-03 -.347E+02 0.832E+02 -.326E+02 0.366E+02 -.885E+02 0.368E+02 -.192E+01 0.537E+01 -.425E+01 0.992E-04 -.245E-03 0.201E-03 ----------------------------------------------------------------------------------------------- 0.397E+02 -.594E+02 -.330E+02 -.853E-13 0.227E-12 0.156E-12 -.397E+02 0.593E+02 0.330E+02 -.381E-03 0.291E-02 0.241E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23717 10.56489 4.71008 0.016951 -0.013248 -0.003506 7.78848 7.95713 3.98626 -0.000834 -0.027675 -0.001557 3.88528 9.14126 3.23008 -0.002482 0.000278 -0.004443 19.58465 12.76007 7.47554 0.040659 0.011485 0.005077 16.70569 11.60136 7.53292 -0.022921 -0.028361 -0.028196 18.07617 15.49745 7.47350 -0.007033 0.001417 -0.020649 7.84997 9.81923 4.08543 0.065357 0.002616 -0.025518 4.83759 10.73178 3.49559 0.004008 -0.001138 0.030129 10.59770 10.81377 5.23311 -0.011738 -0.077023 -0.054810 13.25623 9.50846 5.21658 0.027623 0.022874 0.087061 11.02704 8.46401 7.09483 -0.016727 0.032992 -0.015338 18.40318 11.48265 6.76883 -0.013808 0.030597 -0.003444 19.50816 14.48983 6.80156 -0.010570 0.029444 -0.003282 19.29939 8.42734 6.71249 0.037369 -0.045430 -0.086863 17.35128 6.39636 5.65283 -0.089338 0.083349 -0.133313 17.18870 7.30885 8.56873 0.181448 -0.023170 0.212545 8.21889 10.45797 2.60576 0.033931 0.013937 -0.000073 9.05726 10.23015 5.14082 -0.082332 0.001339 -0.006006 5.57117 11.25206 2.08232 -0.021613 0.006413 0.002329 3.78138 11.95203 3.91394 -0.024223 0.019914 -0.006915 18.29181 11.65009 5.12365 0.036784 0.041762 0.046638 19.00056 9.98950 7.12464 -0.015618 -0.021313 0.006851 19.40087 14.26505 5.14358 -0.028438 0.051143 -0.020193 20.93152 15.32257 7.04011 0.022280 -0.032541 -0.042507 11.63657 9.55232 5.85495 -0.038966 -0.036664 0.013167 10.14701 9.21607 8.37616 0.055241 0.046796 0.030376 13.88630 11.11467 5.28753 0.089558 0.053306 -0.029335 17.93826 7.38064 6.97806 0.005356 0.060445 0.061423 18.25799 7.69018 9.87245 -0.337526 0.004762 -0.192570 18.38725 5.14110 5.07846 0.036377 -0.120697 0.103151 5.88716 9.99390 5.58689 0.000016 0.012686 0.018089 6.47542 11.58255 5.06751 -0.012744 -0.000382 0.008248 7.46546 10.88906 2.15078 -0.009211 -0.024510 0.017620 7.63208 7.49129 4.96950 -0.015614 -0.001137 0.038853 8.73866 7.57349 3.58532 0.008660 0.001397 -0.013903 6.98548 7.62099 3.31312 -0.008991 -0.008885 -0.007768 3.09096 9.27072 2.47848 0.007242 -0.006991 0.004580 3.41596 8.79113 4.16350 0.002882 0.005489 -0.012340 4.55347 8.34087 2.87766 -0.010811 -0.000594 -0.003082 5.01032 11.71461 1.43999 -0.001534 0.012712 -0.021303 2.92597 11.70299 4.29532 0.002588 -0.003296 -0.003843 11.09119 11.21521 3.89019 0.021376 0.025206 -0.050572 10.56064 11.98578 6.14814 -0.010062 0.049958 0.057380 13.98940 8.47551 6.01388 0.011994 -0.014007 -0.009100 13.32439 9.15069 3.77291 -0.033594 -0.048105 -0.077444 10.08532 7.48310 6.48650 -0.014865 -0.021386 -0.004511 12.21236 7.77814 7.67822 0.006933 -0.002221 0.017243 9.20054 9.54880 8.20594 -0.013288 -0.014685 -0.015743 10.62425 9.83433 9.03118 -0.018766 -0.043433 -0.037491 14.61428 11.39804 4.63446 -0.006316 -0.024231 -0.067442 14.04438 11.56120 6.18673 -0.034790 0.024533 0.088882 19.45474 12.78473 8.57098 0.022929 0.016456 0.004996 20.60806 12.39229 7.28835 0.040286 -0.005512 0.006614 18.68284 12.48437 4.78437 -0.032471 -0.048780 0.034449 16.69605 11.41717 8.61756 0.058205 0.004191 -0.019207 16.07606 10.83759 7.05497 -0.107444 -0.016952 0.023700 16.25290 12.58683 7.34522 -0.017269 0.002643 0.000149 18.04995 16.50595 7.03158 0.008686 -0.005464 0.008212 18.13625 15.60949 8.56853 0.021597 -0.003001 -0.031524 17.11210 15.01595 7.24919 0.011987 -0.009949 -0.007479 19.61702 15.01970 4.57108 -0.007483 -0.047510 0.043889 20.93924 16.02060 7.70980 0.002409 0.066204 0.063301 19.64035 8.32520 5.25652 -0.003741 -0.002010 0.056500 20.47639 8.01965 7.53251 -0.008732 -0.013739 0.000112 16.09417 5.76499 6.14437 -0.004846 -0.012613 0.021770 17.10176 7.25666 4.45891 0.009398 -0.014059 0.034377 16.07082 8.29271 8.68073 0.002890 -0.015097 -0.027498 16.68650 5.91337 8.75439 0.005002 0.051497 -0.023658 18.44277 8.66114 10.09994 0.027006 0.094368 0.034133 19.06205 7.11160 10.07945 0.168531 -0.114671 0.031261 19.12603 5.36462 4.41705 0.027008 0.006144 -0.029387 18.67310 4.38021 5.69466 -0.023826 0.062127 -0.071295 ----------------------------------------------------------------------------------- total drift: 0.031597 -0.059510 0.005540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4952663078 eV energy without entropy= -383.5448914827 energy(sigma->0) = -383.51180803 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.496 0.013 2.181 5 0.673 1.507 0.017 2.197 6 0.671 1.503 0.017 2.191 7 0.667 0.960 0.333 1.960 8 0.672 0.959 0.318 1.950 9 0.678 0.964 0.267 1.909 10 0.679 0.987 0.239 1.906 11 0.679 0.981 0.234 1.894 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.673 0.964 0.274 1.912 15 0.679 0.983 0.237 1.899 16 0.679 0.975 0.234 1.888 17 1.243 2.951 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.217 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.201 25 0.974 2.195 0.006 3.175 26 0.964 2.232 0.014 3.210 27 0.966 2.233 0.014 3.214 28 0.975 2.196 0.006 3.176 29 0.961 2.242 0.014 3.217 30 0.964 2.232 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 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 0.163 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 0.162 63 0.151 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 0.151 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 700.463 User time (sec): 628.202 System time (sec): 72.262 Elapsed time (sec): 702.363 Maximum memory used (kb): 1302644. Average memory used (kb): N/A Minor page faults: 384599 Major page faults: 0 Voluntary context switches: 13368