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 09:11:17 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 1.89 2 0.260 0.398 0.266- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89 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 1.66 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 1.65 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.65 28 1.73 15 0.578 0.320 0.376- 66 1.49 65 1.49 30 1.71 28 1.77 16 0.573 0.365 0.570- 68 1.48 67 1.49 28 1.74 29 1.77 17 0.274 0.523 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.343- 7 1.65 9 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 1.65 22 0.634 0.499 0.475- 14 1.65 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 0.352- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.466- 14 1.73 16 1.74 15 1.77 29 0.609 0.385 0.659- 70 0.99 69 1.00 16 1.77 30 0.613 0.257 0.339- 71 1.02 72 1.03 15 1.71 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 0.374 0.332- 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 0.457 0.251- 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 0.649 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 0.471- 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 0.781 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 0.351- 14 1.49 64 0.683 0.401 0.502- 14 1.50 65 0.536 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.414 0.579- 16 1.49 68 0.556 0.296 0.584- 16 1.48 69 0.615 0.433 0.673- 29 1.00 70 0.635 0.356 0.672- 29 0.99 71 0.638 0.268 0.294- 30 1.02 72 0.622 0.219 0.379- 30 1.03 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) 0.207948180 0.528194720 0.313932390 0.259566320 0.397691960 0.265857750 0.129506550 0.457110400 0.215308650 0.653046490 0.638074170 0.498379230 0.557015660 0.579872920 0.502639190 0.602555210 0.774911200 0.498058100 0.261830750 0.490881030 0.272350510 0.161291970 0.536605050 0.233101560 0.353328100 0.540635190 0.348783060 0.441825980 0.475438500 0.347666540 0.367561260 0.423331010 0.472908060 0.613484650 0.574369590 0.451411510 0.650329340 0.724642110 0.453361970 0.643313760 0.421298680 0.447212220 0.578359910 0.319693960 0.376344050 0.572570180 0.365097670 0.570160560 0.273980850 0.522574980 0.173435020 0.301744950 0.511539380 0.342522980 0.185666970 0.562660350 0.138824620 0.126075630 0.597649030 0.261072050 0.609579230 0.582631850 0.342040170 0.633510380 0.499473850 0.475111000 0.646768960 0.713280810 0.342916950 0.697787070 0.766373690 0.469372670 0.387858310 0.477585750 0.390292120 0.338229770 0.460705250 0.558378280 0.462714690 0.555794260 0.351918460 0.598003810 0.369353090 0.465813210 0.609256010 0.384927030 0.658987310 0.612594250 0.257308350 0.338502170 0.196298350 0.499796230 0.372497630 0.215883940 0.579101310 0.337757140 0.248857920 0.544297010 0.143420090 0.254318770 0.374459670 0.331500370 0.291268180 0.378548650 0.239067590 0.232817530 0.380999400 0.220933600 0.103068370 0.463599880 0.165221360 0.113836830 0.439641320 0.277505540 0.151715020 0.416991340 0.191829650 0.166994570 0.585802120 0.095978870 0.097568580 0.585028830 0.286405060 0.369769050 0.560914390 0.259383030 0.351973680 0.599289610 0.410109720 0.466322420 0.423816280 0.400593580 0.443963280 0.457108060 0.251281410 0.336152350 0.374037110 0.432432700 0.407103590 0.388861740 0.511942490 0.306662840 0.477322490 0.546937910 0.354098180 0.491746360 0.602050430 0.487149080 0.569665610 0.308592080 0.467636820 0.578205360 0.411952260 0.648644310 0.639378460 0.571402210 0.687172920 0.619822310 0.485910390 0.622651340 0.624105380 0.319075160 0.556872500 0.571112450 0.574902850 0.535949860 0.541595280 0.471119840 0.541766180 0.629215240 0.489869470 0.601664140 0.825364030 0.468732420 0.604621810 0.780516420 0.571032440 0.570407820 0.750789600 0.483219250 0.653939680 0.750961310 0.304711110 0.697971960 0.801235620 0.514127300 0.654675090 0.416262400 0.350632580 0.682575380 0.400961110 0.502301980 0.536436370 0.288383930 0.409860840 0.570048350 0.362970320 0.297409810 0.535632770 0.414414480 0.578887670 0.556282130 0.295729490 0.583710250 0.614544890 0.432925390 0.673331510 0.635196280 0.355630650 0.671869110 0.637500730 0.268247950 0.294185300 0.622358900 0.218742350 0.379461690 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) 0.20794818 0.52819472 0.31393239 0.25956632 0.39769196 0.26585775 0.12950655 0.45711040 0.21530865 0.65304649 0.63807417 0.49837923 0.55701566 0.57987292 0.50263919 0.60255521 0.77491120 0.49805810 0.26183075 0.49088103 0.27235051 0.16129197 0.53660505 0.23310156 0.35332810 0.54063519 0.34878306 0.44182598 0.47543850 0.34766654 0.36756126 0.42333101 0.47290806 0.61348465 0.57436959 0.45141151 0.65032934 0.72464211 0.45336197 0.64331376 0.42129868 0.44721222 0.57835991 0.31969396 0.37634405 0.57257018 0.36509767 0.57016056 0.27398085 0.52257498 0.17343502 0.30174495 0.51153938 0.34252298 0.18566697 0.56266035 0.13882462 0.12607563 0.59764903 0.26107205 0.60957923 0.58263185 0.34204017 0.63351038 0.49947385 0.47511100 0.64676896 0.71328081 0.34291695 0.69778707 0.76637369 0.46937267 0.38785831 0.47758575 0.39029212 0.33822977 0.46070525 0.55837828 0.46271469 0.55579426 0.35191846 0.59800381 0.36935309 0.46581321 0.60925601 0.38492703 0.65898731 0.61259425 0.25730835 0.33850217 0.19629835 0.49979623 0.37249763 0.21588394 0.57910131 0.33775714 0.24885792 0.54429701 0.14342009 0.25431877 0.37445967 0.33150037 0.29126818 0.37854865 0.23906759 0.23281753 0.38099940 0.22093360 0.10306837 0.46359988 0.16522136 0.11383683 0.43964132 0.27750554 0.15171502 0.41699134 0.19182965 0.16699457 0.58580212 0.09597887 0.09756858 0.58502883 0.28640506 0.36976905 0.56091439 0.25938303 0.35197368 0.59928961 0.41010972 0.46632242 0.42381628 0.40059358 0.44396328 0.45710806 0.25128141 0.33615235 0.37403711 0.43243270 0.40710359 0.38886174 0.51194249 0.30666284 0.47732249 0.54693791 0.35409818 0.49174636 0.60205043 0.48714908 0.56966561 0.30859208 0.46763682 0.57820536 0.41195226 0.64864431 0.63937846 0.57140221 0.68717292 0.61982231 0.48591039 0.62265134 0.62410538 0.31907516 0.55687250 0.57111245 0.57490285 0.53594986 0.54159528 0.47111984 0.54176618 0.62921524 0.48986947 0.60166414 0.82536403 0.46873242 0.60462181 0.78051642 0.57103244 0.57040782 0.75078960 0.48321925 0.65393968 0.75096131 0.30471111 0.69797196 0.80123562 0.51412730 0.65467509 0.41626240 0.35063258 0.68257538 0.40096111 0.50230198 0.53643637 0.28838393 0.40986084 0.57004835 0.36297032 0.29740981 0.53563277 0.41441448 0.57888767 0.55628213 0.29572949 0.58371025 0.61454489 0.43292539 0.67333151 0.63519628 0.35563065 0.67186911 0.63750073 0.26824795 0.29418530 0.62235890 0.21874235 0.37946169 position of ions in cartesian coordinates (Angst): 6.23844540 10.56389440 4.70898585 7.78698960 7.95383920 3.98786625 3.88519650 9.14220800 3.22962975 19.59139470 12.76148340 7.47568845 16.71046980 11.59745840 7.53958785 18.07665630 15.49822400 7.47087150 7.85492250 9.81762060 4.08525765 4.83875910 10.73210100 3.49652340 10.59984300 10.81270380 5.23174590 13.25477940 9.50877000 5.21499810 11.02683780 8.46662020 7.09362090 18.40453950 11.48739180 6.77117265 19.50988020 14.49284220 6.80042955 19.29941280 8.42597360 6.70818330 17.35079730 6.39387920 5.64516075 17.17710540 7.30195340 8.55240840 8.21942550 10.45149960 2.60152530 9.05234850 10.23078760 5.13784470 5.57000910 11.25320700 2.08236930 3.78226890 11.95298060 3.91608075 18.28737690 11.65263700 5.13060255 19.00531140 9.98947700 7.12666500 19.40306880 14.26561620 5.14375425 20.93361210 15.32747380 7.04059005 11.63574930 9.55171500 5.85438180 10.14689310 9.21410500 8.37567420 13.88144070 11.11588520 5.27877690 17.94011430 7.38706180 6.98719815 18.27768030 7.69854060 9.88480965 18.37782750 5.14616700 5.07753255 5.88895050 9.99592460 5.58746445 6.47651820 11.58202620 5.06635710 7.46573760 10.88594020 2.15130135 7.62956310 7.48919340 4.97250555 8.73804540 7.57097300 3.58601385 6.98452590 7.61998800 3.31400400 3.09205110 9.27199760 2.47832040 3.41510490 8.79282640 4.16258310 4.55145060 8.33982680 2.87744475 5.00983710 11.71604240 1.43968305 2.92705740 11.70057660 4.29607590 11.09307150 11.21828780 3.89074545 10.55921040 11.98579220 6.15164580 13.98967260 8.47632560 6.00890370 13.31889840 9.14216120 3.76922115 10.08457050 7.48074220 6.48649050 12.21310770 7.77723480 7.67913735 9.19988520 9.54644980 8.20406865 10.62294540 9.83492720 9.03075645 14.61447240 11.39331220 4.62888120 14.02910460 11.56410720 6.17928390 19.45932930 12.78756920 8.57103315 20.61518760 12.39644620 7.28865585 18.67954020 12.48210760 4.78612740 16.70617500 11.42224900 8.62354275 16.07849580 10.83190560 7.06679760 16.25298540 12.58430480 7.34804205 18.04992420 16.50728060 7.03098630 18.13865430 15.61032840 8.56548660 17.11223460 15.01579200 7.24828875 19.61819040 15.01922620 4.57066665 20.93915880 16.02471240 7.71190950 19.64025270 8.32524800 5.25948870 20.47726140 8.01922220 7.53452970 16.09309110 5.76767860 6.14791260 17.10145050 7.25940640 4.46114715 16.06898310 8.28828960 8.68331505 16.68846390 5.91458980 8.75565375 18.43634670 8.65850780 10.09997265 19.05588840 7.11261300 10.07803665 19.12502190 5.36495900 4.41277950 18.67076700 4.37484700 5.69192535 -------------------------------------------------------------------------------------------------------- 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 2393 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449098E+04 (-0.4419777E+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 = 14181.94049997 -Hartree energ DENC = -19699.54718168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84512173 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00041785 eigenvalues EBANDS = -1102.98958347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.09839089 eV energy without entropy = 1449.09880874 energy(sigma->0) = 1449.09853017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224550E+04 (-0.1148517E+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 = 14181.94049997 -Hartree energ DENC = -19699.54718168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84512173 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04937634 eigenvalues EBANDS = -2327.58888073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.54888782 eV energy without entropy = 224.49951148 energy(sigma->0) = 224.53242904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871666E+03 (-0.5838756E+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 = 14181.94049997 -Hartree energ DENC = -19699.54718168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84512173 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03036320 eigenvalues EBANDS = -2914.73649855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.61774314 eV energy without entropy = -362.64810634 energy(sigma->0) = -362.62786421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7081354E+02 (-0.7058631E+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 = 14181.94049997 -Hartree energ DENC = -19699.54718168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84512173 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03982104 eigenvalues EBANDS = -2985.55949473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.43128148 eV energy without entropy = -433.47110252 energy(sigma->0) = -433.44455516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1589999E+01 (-0.1587344E+01) number of electron 184.0000047 magnetization augmentation part 8.2899822 magnetization Broyden mixing: rms(total) = 0.42630E+01 rms(broyden)= 0.42605E+01 rms(prec ) = 0.44232E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -19699.54718168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84512173 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03992886 eigenvalues EBANDS = -2987.14960115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02128008 eV energy without entropy = -435.06120894 energy(sigma->0) = -435.03458970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4601512E+02 (-0.1480664E+02) number of electron 184.0000043 magnetization augmentation part 6.3933403 magnetization Broyden mixing: rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01 rms(prec ) = 0.21199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20128.31629985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17541659 PAW double counting = 10120.07804859 -9974.58955964 entropy T*S EENTRO = 0.05556169 eigenvalues EBANDS = -2532.59153281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00615986 eV energy without entropy = -389.06172155 energy(sigma->0) = -389.02468043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3460495E+01 (-0.1353470E+01) number of electron 184.0000042 magnetization augmentation part 6.1024169 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 1.2833 1.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20270.97568292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37344998 PAW double counting = 15009.09006126 -14864.32414308 entropy T*S EENTRO = 0.03133753 eigenvalues EBANDS = -2393.92289323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54566490 eV energy without entropy = -385.57700242 energy(sigma->0) = -385.55611074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1464503E+01 (-0.2389844E+00) number of electron 184.0000042 magnetization augmentation part 6.1968686 magnetization Broyden mixing: rms(total) = 0.43858E+00 rms(broyden)= 0.43850E+00 rms(prec ) = 0.45823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.2463 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20344.08348207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.35379665 PAW double counting = 17204.42050345 -17059.86570084 entropy T*S EENTRO = 0.04306831 eigenvalues EBANDS = -2323.13155284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08116176 eV energy without entropy = -384.12423008 energy(sigma->0) = -384.09551787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5348563E+00 (-0.1734182E+00) number of electron 184.0000041 magnetization augmentation part 6.1715426 magnetization Broyden mixing: rms(total) = 0.14396E+00 rms(broyden)= 0.14379E+00 rms(prec ) = 0.16234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 2.2905 1.0809 0.9124 0.9124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20425.36930757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48033487 PAW double counting = 18864.39157110 -18720.13887242 entropy T*S EENTRO = 0.02907325 eigenvalues EBANDS = -2245.12131024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54630545 eV energy without entropy = -383.57537870 energy(sigma->0) = -383.55599654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9175453E-01 (-0.2459208E-01) number of electron 184.0000042 magnetization augmentation part 6.1620865 magnetization Broyden mixing: rms(total) = 0.10261E+00 rms(broyden)= 0.10249E+00 rms(prec ) = 0.11977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.2909 1.1679 0.9051 0.8246 0.8246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20442.89933477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97701728 PAW double counting = 18964.05636456 -18819.78245946 entropy T*S EENTRO = 0.04530090 eigenvalues EBANDS = -2228.03364501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45455092 eV energy without entropy = -383.49985182 energy(sigma->0) = -383.46965122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2509514E-01 (-0.1547364E-01) number of electron 184.0000041 magnetization augmentation part 6.1588389 magnetization Broyden mixing: rms(total) = 0.94067E-01 rms(broyden)= 0.93883E-01 rms(prec ) = 0.11016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 2.2550 1.3049 1.0595 1.0595 0.8950 0.3966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20453.44537535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18763310 PAW double counting = 18982.79351309 -18838.48682597 entropy T*S EENTRO = 0.05136450 eigenvalues EBANDS = -2217.71197072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42945578 eV energy without entropy = -383.48082028 energy(sigma->0) = -383.44657728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1204985E-01 (-0.1503364E-01) number of electron 184.0000042 magnetization augmentation part 6.1618531 magnetization Broyden mixing: rms(total) = 0.10236E+00 rms(broyden)= 0.10205E+00 rms(prec ) = 0.11650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.2447 1.4561 1.0151 1.0151 0.7223 0.7223 0.3525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20465.89341581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39352799 PAW double counting = 18978.78312813 -18834.43334527 entropy T*S EENTRO = 0.05392096 eigenvalues EBANDS = -2205.50342750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41740593 eV energy without entropy = -383.47132689 energy(sigma->0) = -383.43537959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2040530E-01 (-0.1695515E-01) number of electron 184.0000041 magnetization augmentation part 6.1562807 magnetization Broyden mixing: rms(total) = 0.57786E-01 rms(broyden)= 0.57514E-01 rms(prec ) = 0.71583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0286 2.2682 1.3398 1.0859 1.0859 0.8869 0.5950 0.5950 0.3724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20471.49807594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51840206 PAW double counting = 18982.45144884 -18838.09452298 entropy T*S EENTRO = 0.05082720 eigenvalues EBANDS = -2200.00728538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39700064 eV energy without entropy = -383.44782783 energy(sigma->0) = -383.41394303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2215650E-03 (-0.1099440E-01) number of electron 184.0000041 magnetization augmentation part 6.1534799 magnetization Broyden mixing: rms(total) = 0.75577E-01 rms(broyden)= 0.75351E-01 rms(prec ) = 0.89385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 2.3087 2.3087 1.0867 1.0867 0.7545 0.7545 0.5639 0.3669 0.3669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20478.33990374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63239933 PAW double counting = 18980.90542485 -18836.53520038 entropy T*S EENTRO = 0.05048784 eigenvalues EBANDS = -2193.29219254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39677907 eV energy without entropy = -383.44726691 energy(sigma->0) = -383.41360835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1647870E-01 (-0.2274803E-02) number of electron 184.0000041 magnetization augmentation part 6.1547145 magnetization Broyden mixing: rms(total) = 0.40839E-01 rms(broyden)= 0.40517E-01 rms(prec ) = 0.49817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 2.7287 2.7287 1.0920 1.0920 0.8720 0.8720 0.9097 0.4642 0.3317 0.3317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20496.03000068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89365881 PAW double counting = 18953.30155871 -18808.88199906 entropy T*S EENTRO = 0.05092489 eigenvalues EBANDS = -2175.89664862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38030037 eV energy without entropy = -383.43122527 energy(sigma->0) = -383.39727534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3075981E-03 (-0.1207849E-02) number of electron 184.0000041 magnetization augmentation part 6.1530538 magnetization Broyden mixing: rms(total) = 0.34492E-01 rms(broyden)= 0.34482E-01 rms(prec ) = 0.40252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 3.2130 2.5270 1.0277 1.0277 1.1282 1.1282 0.9845 0.5536 0.5536 0.3422 0.3422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20511.15269913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10217209 PAW double counting = 18933.13431577 -18788.68744706 entropy T*S EENTRO = 0.04976341 eigenvalues EBANDS = -2161.00891863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38060797 eV energy without entropy = -383.43037138 energy(sigma->0) = -383.39719578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7992462E-02 (-0.9277071E-03) number of electron 184.0000041 magnetization augmentation part 6.1505201 magnetization Broyden mixing: rms(total) = 0.24166E-01 rms(broyden)= 0.24005E-01 rms(prec ) = 0.29055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 3.5874 2.4723 1.1922 1.1922 1.1196 0.9814 0.9814 0.6990 0.6990 0.5070 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20519.48027642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18599138 PAW double counting = 18922.39506710 -18777.94587531 entropy T*S EENTRO = 0.04865998 eigenvalues EBANDS = -2152.77437273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38860043 eV energy without entropy = -383.43726041 energy(sigma->0) = -383.40482043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8295411E-02 (-0.3213667E-03) number of electron 184.0000041 magnetization augmentation part 6.1497872 magnetization Broyden mixing: rms(total) = 0.17960E-01 rms(broyden)= 0.17916E-01 rms(prec ) = 0.21069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 3.8802 2.4479 1.7487 1.0818 1.0818 1.1505 1.1505 0.8555 0.6945 0.6945 0.5044 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20525.78424383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23386730 PAW double counting = 18913.72460968 -18769.27122836 entropy T*S EENTRO = 0.04888240 eigenvalues EBANDS = -2146.53098859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39689585 eV energy without entropy = -383.44577824 energy(sigma->0) = -383.41318998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9814267E-02 (-0.1403494E-03) number of electron 184.0000041 magnetization augmentation part 6.1502591 magnetization Broyden mixing: rms(total) = 0.77823E-02 rms(broyden)= 0.77469E-02 rms(prec ) = 0.97869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 4.9182 2.5505 2.2354 1.3202 1.0120 1.0120 1.1048 1.1048 0.7426 0.7426 0.7401 0.5097 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20531.09930255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25399654 PAW double counting = 18907.98151305 -18763.52637437 entropy T*S EENTRO = 0.04902867 eigenvalues EBANDS = -2141.24777701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40671011 eV energy without entropy = -383.45573878 energy(sigma->0) = -383.42305300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8359652E-02 (-0.1108411E-03) number of electron 184.0000041 magnetization augmentation part 6.1504171 magnetization Broyden mixing: rms(total) = 0.77972E-02 rms(broyden)= 0.77704E-02 rms(prec ) = 0.91753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 5.8487 2.7240 2.4169 1.0776 1.0776 1.2266 1.1212 1.1212 0.8795 0.8795 0.7138 0.7138 0.5058 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20535.37281268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26658464 PAW double counting = 18904.18328428 -18759.72554809 entropy T*S EENTRO = 0.04930329 eigenvalues EBANDS = -2136.99808677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41506977 eV energy without entropy = -383.46437305 energy(sigma->0) = -383.43150419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4999008E-02 (-0.5021774E-04) number of electron 184.0000041 magnetization augmentation part 6.1504223 magnetization Broyden mixing: rms(total) = 0.39635E-02 rms(broyden)= 0.39519E-02 rms(prec ) = 0.47461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 6.1833 2.8495 2.4526 1.2039 1.1410 1.1410 1.1028 1.1028 0.9722 0.9722 0.7195 0.7195 0.7074 0.5076 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20537.00366564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26819163 PAW double counting = 18905.95375647 -18761.49574185 entropy T*S EENTRO = 0.04908693 eigenvalues EBANDS = -2135.37390189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42006877 eV energy without entropy = -383.46915570 energy(sigma->0) = -383.43643108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4100736E-02 (-0.1467924E-04) number of electron 184.0000041 magnetization augmentation part 6.1501494 magnetization Broyden mixing: rms(total) = 0.26101E-02 rms(broyden)= 0.26049E-02 rms(prec ) = 0.32040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 6.8505 3.2802 2.2662 2.2662 1.0528 1.0528 1.2054 1.2054 1.0310 1.0310 0.7237 0.7237 0.8439 0.7629 0.5070 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20537.65369804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26567384 PAW double counting = 18910.18127846 -18765.72406896 entropy T*S EENTRO = 0.04904910 eigenvalues EBANDS = -2134.72460948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42416951 eV energy without entropy = -383.47321861 energy(sigma->0) = -383.44051921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5114181E-02 (-0.3243046E-04) number of electron 184.0000041 magnetization augmentation part 6.1501768 magnetization Broyden mixing: rms(total) = 0.15098E-02 rms(broyden)= 0.14996E-02 rms(prec ) = 0.18140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 7.4357 3.6210 2.3877 2.3877 1.0610 1.0610 1.0399 1.0399 1.1677 1.1677 1.1123 0.7413 0.7413 0.7611 0.7611 0.5069 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.30821876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25654015 PAW double counting = 18914.88650930 -18770.42871480 entropy T*S EENTRO = 0.04902474 eigenvalues EBANDS = -2134.06662988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42928369 eV energy without entropy = -383.47830843 energy(sigma->0) = -383.44562527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1397272E-02 (-0.6163689E-05) number of electron 184.0000041 magnetization augmentation part 6.1501658 magnetization Broyden mixing: rms(total) = 0.23786E-02 rms(broyden)= 0.23764E-02 rms(prec ) = 0.26217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 7.6258 3.8262 2.4591 2.4591 1.0739 1.0739 1.3320 1.0321 1.0321 1.1335 1.1335 0.9575 0.9575 0.3406 0.3406 0.7177 0.7177 0.5071 0.6936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.49054848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25470366 PAW double counting = 18915.07356254 -18770.61551875 entropy T*S EENTRO = 0.04905741 eigenvalues EBANDS = -2133.88414292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43068096 eV energy without entropy = -383.47973837 energy(sigma->0) = -383.44703343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1025358E-02 (-0.4381673E-05) number of electron 184.0000041 magnetization augmentation part 6.1500836 magnetization Broyden mixing: rms(total) = 0.10462E-02 rms(broyden)= 0.10368E-02 rms(prec ) = 0.12155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5943 7.8373 4.4906 2.5376 2.5376 1.6513 1.0475 1.0475 1.2034 1.2034 1.0945 1.0945 1.0146 1.0146 0.3406 0.3406 0.7205 0.7205 0.5070 0.7817 0.7002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.53461682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25279853 PAW double counting = 18914.25583182 -18769.79774965 entropy T*S EENTRO = 0.04900603 eigenvalues EBANDS = -2133.83918180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43170632 eV energy without entropy = -383.48071235 energy(sigma->0) = -383.44804166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5760178E-03 (-0.2524460E-05) number of electron 184.0000041 magnetization augmentation part 6.1500413 magnetization Broyden mixing: rms(total) = 0.91985E-03 rms(broyden)= 0.91922E-03 rms(prec ) = 0.10369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 8.1741 4.7363 2.5704 2.5704 1.6107 1.6107 1.0332 1.0332 0.3406 0.3406 1.0529 1.0529 0.9524 0.9524 1.0881 0.5070 0.7214 0.7214 0.8848 0.8848 0.7149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.57847643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25210551 PAW double counting = 18913.98392147 -18769.52597388 entropy T*S EENTRO = 0.04900264 eigenvalues EBANDS = -2133.79506722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43228234 eV energy without entropy = -383.48128498 energy(sigma->0) = -383.44861655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1550780E-03 (-0.4172255E-06) number of electron 184.0000041 magnetization augmentation part 6.1500325 magnetization Broyden mixing: rms(total) = 0.84726E-03 rms(broyden)= 0.84714E-03 rms(prec ) = 0.95642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 8.3060 5.2541 2.6694 2.6694 1.8906 1.8906 1.0739 1.0739 1.1782 1.0470 1.0470 1.1156 1.1156 0.3406 0.3406 0.9375 0.9375 0.7216 0.7216 0.5070 0.8299 0.7066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.59689089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25177195 PAW double counting = 18913.76321625 -18769.30522772 entropy T*S EENTRO = 0.04900368 eigenvalues EBANDS = -2133.77651626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43243742 eV energy without entropy = -383.48144110 energy(sigma->0) = -383.44877198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2249059E-03 (-0.1194584E-05) number of electron 184.0000041 magnetization augmentation part 6.1500958 magnetization Broyden mixing: rms(total) = 0.72959E-03 rms(broyden)= 0.72396E-03 rms(prec ) = 0.82489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6315 8.4490 5.3202 2.8144 2.5376 2.0616 2.0616 1.0552 1.0552 1.1450 1.0315 1.0315 1.0923 1.0923 0.3406 0.3406 0.9229 0.9229 0.9080 0.7201 0.7201 0.5070 0.7454 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.61681999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25153317 PAW double counting = 18913.44739050 -18768.98940659 entropy T*S EENTRO = 0.04906693 eigenvalues EBANDS = -2133.75663191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43266232 eV energy without entropy = -383.48172925 energy(sigma->0) = -383.44901796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3555263E-04 (-0.2502520E-06) number of electron 184.0000041 magnetization augmentation part 6.1500904 magnetization Broyden mixing: rms(total) = 0.61787E-03 rms(broyden)= 0.61770E-03 rms(prec ) = 0.69295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6407 8.5606 5.6653 3.1560 2.4954 2.0115 1.4808 1.4808 1.1001 1.1001 1.3507 1.0166 1.0166 0.9483 0.9483 1.0501 1.0501 0.3406 0.3406 0.7218 0.7218 0.5070 0.8221 0.8221 0.6699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.62832263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25165205 PAW double counting = 18913.58366918 -18769.12571076 entropy T*S EENTRO = 0.04905482 eigenvalues EBANDS = -2133.74524610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43269787 eV energy without entropy = -383.48175269 energy(sigma->0) = -383.44904948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5243595E-04 (-0.1845362E-06) number of electron 184.0000041 magnetization augmentation part 6.1500737 magnetization Broyden mixing: rms(total) = 0.26351E-03 rms(broyden)= 0.26229E-03 rms(prec ) = 0.29570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 8.6043 5.9511 3.3167 2.4594 2.4594 1.7081 1.7081 1.1266 1.1266 1.1186 1.1186 1.1258 1.1258 0.9569 0.9569 0.3406 0.3406 0.9869 0.9179 0.9179 0.7212 0.7212 0.5070 0.7661 0.6793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.63409238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25166824 PAW double counting = 18913.39693114 -18768.93899416 entropy T*S EENTRO = 0.04903785 eigenvalues EBANDS = -2133.73950656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43275031 eV energy without entropy = -383.48178816 energy(sigma->0) = -383.44909626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3658958E-04 (-0.1753465E-06) number of electron 184.0000041 magnetization augmentation part 6.1500653 magnetization Broyden mixing: rms(total) = 0.20311E-03 rms(broyden)= 0.20185E-03 rms(prec ) = 0.21999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6762 8.6416 6.1790 3.7067 2.5419 2.4528 1.7997 1.7997 1.1722 1.1722 1.0683 1.0683 0.3406 0.3406 1.1235 1.1235 0.9589 0.9589 1.0404 0.9436 0.9436 0.5070 0.7208 0.7208 0.7915 0.7915 0.6748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.64478541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25173528 PAW double counting = 18913.39199868 -18768.93408130 entropy T*S EENTRO = 0.04902757 eigenvalues EBANDS = -2133.72888729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43278690 eV energy without entropy = -383.48181447 energy(sigma->0) = -383.44912942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1796060E-04 (-0.6239097E-07) number of electron 184.0000041 magnetization augmentation part 6.1500696 magnetization Broyden mixing: rms(total) = 0.11537E-03 rms(broyden)= 0.11500E-03 rms(prec ) = 0.12517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6842 8.7139 6.3419 3.8444 2.4829 2.4829 1.8256 1.8256 1.3615 1.3615 1.0829 1.0829 0.3406 0.3406 0.9810 0.9810 0.9861 0.9861 1.0807 1.0807 1.0348 1.0348 0.5070 0.7207 0.7207 0.8009 0.8009 0.6717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.65096569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25175964 PAW double counting = 18913.38480802 -18768.92688528 entropy T*S EENTRO = 0.04903117 eigenvalues EBANDS = -2133.72275829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43280486 eV energy without entropy = -383.48183603 energy(sigma->0) = -383.44914858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9187361E-05 (-0.5594808E-07) number of electron 184.0000041 magnetization augmentation part 6.1500696 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.94049997 -Hartree energ DENC = -20538.65416060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25176203 PAW double counting = 18913.43415650 -18768.97623571 entropy T*S EENTRO = 0.04903280 eigenvalues EBANDS = -2133.71957464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43281405 eV energy without entropy = -383.48184685 energy(sigma->0) = -383.44915831 -------------------------------------------------------------------------------------------------------- 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 -57.5514 2 -57.3881 3 -57.9519 4 -57.6503 5 -57.5753 6 -58.0469 7 -93.0296 8 -93.4936 9 -93.0618 10 -92.7830 11 -92.7785 12 -93.1765 13 -93.5889 14 -93.1295 15 -92.8468 16 -92.9019 17 -79.3352 18 -79.7085 19 -80.4137 20 -80.2179 21 -79.5580 22 -79.7768 23 -80.5118 24 -80.2921 25 -71.9905 26 -72.2308 27 -72.2398 28 -71.9619 29 -72.2024 30 -72.3310 31 -41.6823 32 -41.5813 33 -43.3930 34 -41.1881 35 -41.1417 36 -41.2556 37 -41.7577 38 -41.7852 39 -41.7137 40 -44.7403 41 -44.6620 42 -39.7700 43 -39.7585 44 -39.7080 45 -39.7678 46 -39.7009 47 -39.7955 48 -42.9163 49 -42.9119 50 -42.8985 51 -42.9632 52 -41.7804 53 -41.6978 54 -43.5967 55 -41.4179 56 -41.3482 57 -41.4493 58 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-5.8906 2.00001 89 -5.4159 2.06080 90 -5.3858 2.02657 91 -5.3710 1.99789 92 -5.3422 1.91472 93 -0.8404 -0.00000 94 -0.7499 -0.00000 95 -0.3876 -0.00000 96 -0.3379 -0.00000 97 -0.2053 -0.00000 98 -0.1164 -0.00000 99 -0.0435 -0.00000 100 -0.0252 -0.00000 101 0.1530 0.00000 102 0.2435 0.00000 103 0.2796 0.00000 104 0.3359 0.00000 105 0.3774 0.00000 106 0.4003 0.00000 107 0.5067 0.00000 108 0.5236 0.00000 109 0.5469 0.00000 110 0.6105 0.00000 111 0.6292 0.00000 112 0.6559 0.00000 113 0.6732 0.00000 114 0.7045 0.00000 115 0.7512 0.00000 116 0.7686 0.00000 117 0.8008 0.00000 118 0.8147 0.00000 119 0.8333 0.00000 120 0.8474 0.00000 121 0.9005 0.00000 122 0.9231 0.00000 123 0.9270 0.00000 124 1.0451 0.00000 125 1.0541 0.00000 126 1.0823 0.00000 127 1.0858 0.00000 128 1.1148 0.00000 129 1.1650 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.257 -3.076 0.102 0.201 -0.041 0.015 0.031 -0.007 -3.076 1.331 -0.077 -0.159 0.038 -0.008 -0.017 0.004 0.102 -0.077 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.201 -0.159 -0.001 1.588 0.002 -0.003 0.131 -0.002 -0.041 0.038 -0.005 0.002 1.601 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 -0.007 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 5004.11101 3845.21065 5332.60608 622.09575 -450.88368 1341.83663 Hartree 6993.27679 5969.03518 7576.34541 530.15168 -380.16310 1306.56196 E(xc) -723.88530 -724.13655 -723.97493 0.26364 -0.27606 -0.06336 Local -13988.71526-11801.61473-14877.53244 -1146.41651 809.88504 -2652.00819 n-local -65.86636 -63.02066 -64.66200 -0.40562 -0.55000 -2.68277 augment 10.98208 10.16067 10.08363 -0.27196 1.46978 0.04273 Kinetic 2746.88667 2741.61721 2722.59498 -5.79337 20.43981 5.77864 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4476344 -9.9854877 -11.7765365 -0.3763960 -0.0782059 -0.5343570 in kB -1.8598848 -1.7776136 -2.0964555 -0.0670059 -0.0139222 -0.0951261 external PRESSURE = -1.9113180 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 ----------------------------------------------------------------------------------------------- 0.958E+02 -.314E+02 -.107E+03 -.946E+02 0.300E+02 0.103E+03 -.114E+01 0.140E+01 0.329E+01 -.793E-05 -.427E-05 0.281E-04 0.556E+02 0.183E+03 0.259E+02 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0.271E-04 -.259E+02 -.597E+02 -.550E+02 0.273E+02 0.680E+02 0.570E+02 -.112E+01 -.741E+01 -.172E+01 -.547E-04 -.253E-03 -.553E-04 -.760E+02 0.594E+02 -.451E+02 0.829E+02 -.646E+02 0.469E+02 -.602E+01 0.465E+01 -.158E+01 -.222E-03 0.176E-03 -.627E-04 -.700E+02 0.119E+02 0.643E+02 0.748E+02 -.105E+02 -.688E+02 -.507E+01 -.147E+01 0.465E+01 0.182E-03 0.974E-04 -.127E-03 -.348E+02 0.829E+02 -.318E+02 0.365E+02 -.878E+02 0.356E+02 -.191E+01 0.525E+01 -.408E+01 0.702E-04 -.126E-03 0.172E-03 ----------------------------------------------------------------------------------------------- 0.404E+02 -.597E+02 -.353E+02 0.227E-12 -.625E-12 0.128E-12 -.404E+02 0.597E+02 0.353E+02 0.920E-03 0.127E-02 -.621E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23845 10.56389 4.70899 0.053625 0.005465 -0.011427 7.78699 7.95384 3.98787 0.047324 -0.002290 0.017655 3.88520 9.14221 3.22963 0.020542 -0.008361 0.008155 19.59139 12.76148 7.47569 -0.016342 0.065764 0.004878 16.71047 11.59746 7.53959 -0.101567 0.122930 -0.100559 18.07666 15.49822 7.47087 -0.018071 -0.001792 -0.010246 7.85492 9.81762 4.08526 -0.160140 -0.059667 -0.141774 4.83876 10.73210 3.49652 -0.010675 0.005803 0.015433 10.59984 10.81270 5.23175 -0.164978 -0.036975 -0.011275 13.25478 9.50877 5.21500 0.023459 -0.013225 -0.013702 11.02684 8.46662 7.09362 -0.005167 -0.093722 0.001310 18.40454 11.48739 6.77117 0.091594 -0.168797 0.124795 19.50988 14.49284 6.80043 0.039870 0.001111 0.032210 19.29941 8.42597 6.70818 0.111525 0.089709 0.183612 17.35080 6.39388 5.64516 -0.137123 0.319126 0.264969 17.17711 7.30195 8.55241 0.743071 0.334440 0.967535 8.21943 10.45150 2.60153 0.052980 0.001974 0.025988 9.05235 10.23079 5.13784 0.231462 0.094038 0.121423 5.57001 11.25321 2.08237 -0.008390 0.005981 0.001109 3.78227 11.95298 3.91608 -0.022484 0.001373 -0.006515 18.28738 11.65264 5.13060 0.000149 0.004984 -0.048497 19.00531 9.98948 7.12666 -0.048718 0.068691 -0.057645 19.40307 14.26562 5.14375 -0.033019 0.029607 -0.023199 20.93361 15.32747 7.04059 -0.012798 -0.028637 -0.035455 11.63575 9.55172 5.85438 -0.022159 -0.013755 -0.006207 10.14689 9.21410 8.37567 0.033028 0.105448 0.070326 13.88144 11.11589 5.27878 0.066308 0.039220 -0.010037 17.94011 7.38706 6.98720 -0.090226 -0.187727 -0.398346 18.27768 7.69854 9.88481 -1.819219 -0.526589 -1.229006 18.37783 5.14617 5.07753 0.553650 -0.524594 0.000706 5.88895 9.99592 5.58746 -0.002879 -0.004058 0.022436 6.47652 11.58203 5.06636 -0.010254 -0.005951 0.000376 7.46574 10.88594 2.15130 -0.026668 -0.015826 0.001505 7.62956 7.48919 4.97251 -0.007100 0.006929 0.007685 8.73805 7.57097 3.58601 -0.014412 -0.006885 0.001161 6.98453 7.61999 3.31400 -0.022148 -0.015074 -0.015473 3.09205 9.27200 2.47832 -0.017129 0.000216 -0.016424 3.41510 8.79283 4.16258 -0.002301 0.001676 -0.002791 4.55145 8.33983 2.87744 -0.007797 0.008985 0.000851 5.00984 11.71604 1.43968 -0.003692 0.010432 -0.015273 2.92706 11.70058 4.29608 0.004849 0.002136 -0.004561 11.09307 11.21829 3.89075 0.016099 0.018098 -0.057696 10.55921 11.98579 6.15165 -0.009662 -0.003136 0.013345 13.98967 8.47633 6.00890 0.021328 -0.023717 0.013536 13.31890 9.14216 3.76922 -0.030986 -0.023191 -0.017266 10.08457 7.48074 6.48649 0.016242 0.017710 0.010588 12.21311 7.77723 7.67914 -0.026928 0.027813 -0.007423 9.19989 9.54645 8.20407 0.006225 -0.021651 -0.008272 10.62295 9.83493 9.03076 -0.037394 -0.069552 -0.064321 14.61447 11.39331 4.62888 0.001174 -0.007975 -0.046101 14.02910 11.56411 6.17928 -0.009726 0.035650 0.061178 19.45933 12.78757 8.57103 0.033440 0.014543 0.000919 20.61519 12.39645 7.28866 0.042697 -0.019533 0.003330 18.67954 12.48211 4.78613 -0.002586 0.013469 0.004722 16.70617 11.42225 8.62354 0.050715 -0.017354 0.044360 16.07850 10.83191 7.06680 -0.086796 -0.014491 0.031662 16.25299 12.58430 7.34804 0.023048 -0.095463 0.022256 18.04992 16.50728 7.03099 0.005132 -0.000877 -0.003530 18.13865 15.61033 8.56549 0.017981 -0.005095 -0.018185 17.11223 15.01579 7.24829 0.024506 -0.002528 -0.008234 19.61819 15.01923 4.57067 -0.000820 -0.021497 0.020444 20.93916 16.02471 7.71191 0.002319 0.048421 0.045088 19.64025 8.32525 5.25949 0.001028 -0.023369 -0.057320 20.47726 8.01922 7.53453 -0.042610 -0.008221 -0.055897 16.09309 5.76768 6.14791 0.014683 0.007634 0.008019 17.10145 7.25941 4.46115 -0.002681 0.032315 -0.021710 16.06898 8.28829 8.68332 -0.057863 0.007221 -0.018246 16.68846 5.91459 8.75565 -0.052121 -0.089354 -0.008383 18.43635 8.65851 10.09997 0.264700 0.822000 0.253173 19.05589 7.11261 10.07804 0.906526 -0.514845 0.249353 19.12502 5.36496 4.41278 -0.209939 -0.032197 0.154490 18.67077 4.37485 5.69193 -0.165713 0.337059 -0.259585 ----------------------------------------------------------------------------------- total drift: 0.030228 -0.049576 0.011980 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4328140479 eV energy without entropy= -383.4818468461 energy(sigma->0) = -383.44915831 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.673 1.507 0.017 2.197 6 0.671 1.503 0.017 2.191 7 0.667 0.962 0.336 1.965 8 0.673 0.959 0.318 1.949 9 0.678 0.961 0.265 1.903 10 0.679 0.986 0.240 1.905 11 0.679 0.981 0.235 1.895 12 0.666 0.962 0.336 1.964 13 0.672 0.958 0.317 1.948 14 0.673 0.965 0.275 1.914 15 0.679 0.982 0.237 1.898 16 0.679 0.969 0.227 1.875 17 1.243 2.951 0.010 4.204 18 1.236 2.972 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.197 0.006 3.177 26 0.964 2.231 0.014 3.209 27 0.966 2.234 0.014 3.214 28 0.974 2.197 0.006 3.177 29 0.961 2.245 0.015 3.221 30 0.964 2.230 0.014 3.207 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 0.155 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 0.162 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 0.152 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 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 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 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.161 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 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 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 0.166 0.004 0.000 0.171 70 0.168 0.004 0.000 0.172 71 0.159 0.004 0.000 0.163 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.11 55.78 3.03 91.91 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): 697.484 User time (sec): 625.168 System time (sec): 72.315 Elapsed time (sec): 699.204 Maximum memory used (kb): 1304944. Average memory used (kb): N/A Minor page faults: 381914 Major page faults: 0 Voluntary context switches: 12305