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 11:24:38 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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.133 0.456 0.221- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.557 0.580 0.506- 57 1.10 55 1.10 56 1.10 12 1.86 6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.73 25 1.74 11 0.370 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.612 0.575 0.450- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.77 17 0.277 0.520 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.189 0.562 0.144- 40 0.97 8 1.67 20 0.129 0.597 0.267- 41 0.97 8 1.67 21 0.604 0.584 0.341- 54 0.98 12 1.66 22 0.632 0.500 0.470- 14 1.64 12 1.65 23 0.644 0.714 0.337- 61 0.97 13 1.68 24 0.695 0.769 0.463- 62 0.96 13 1.67 25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.564- 48 1.02 49 1.02 11 1.73 27 0.460 0.556 0.346- 50 1.02 51 1.02 10 1.73 28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.77 29 0.605 0.385 0.653- 70 1.01 69 1.02 16 1.72 30 0.610 0.258 0.333- 71 1.02 72 1.02 15 1.73 31 0.200 0.499 0.378- 1 1.10 32 0.219 0.578 0.342- 1 1.10 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.373 0.337- 2 1.10 35 0.294 0.377 0.245- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.198- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.293- 20 0.97 42 0.372 0.561 0.264- 9 1.48 43 0.355 0.599 0.416- 9 1.49 44 0.470 0.426 0.403- 10 1.50 45 0.445 0.451 0.253- 10 1.50 46 0.339 0.373 0.439- 11 1.49 47 0.410 0.389 0.517- 11 1.49 48 0.310 0.476 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.311- 27 1.02 51 0.461 0.581 0.406- 27 1.02 52 0.647 0.641 0.566- 4 1.10 53 0.687 0.623 0.481- 4 1.10 54 0.618 0.624 0.315- 21 0.98 55 0.558 0.575 0.578- 5 1.10 56 0.538 0.538 0.478- 5 1.10 57 0.540 0.627 0.489- 5 1.10 58 0.598 0.826 0.463- 6 1.10 59 0.602 0.781 0.565- 6 1.10 60 0.567 0.752 0.477- 6 1.10 61 0.651 0.751 0.299- 23 0.97 62 0.695 0.803 0.509- 24 0.96 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.497- 14 1.49 65 0.533 0.289 0.404- 15 1.49 66 0.567 0.364 0.291- 15 1.49 67 0.532 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.632 0.356 0.667- 29 1.01 71 0.634 0.269 0.288- 30 1.02 72 0.619 0.219 0.373- 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) 0.211281560 0.527571640 0.318694000 0.262881980 0.396655410 0.271590460 0.132824700 0.456416270 0.220869220 0.652317520 0.639679850 0.493217010 0.557224750 0.580431140 0.505581860 0.599334300 0.775557790 0.491898810 0.264818300 0.489828900 0.277153450 0.164432190 0.536079030 0.238366490 0.355849720 0.540392800 0.353648630 0.443002130 0.474118360 0.348029590 0.370474570 0.422264330 0.478100500 0.612421730 0.575433550 0.449634490 0.647685800 0.726031630 0.447500070 0.640646560 0.421856400 0.442520460 0.574984690 0.321265750 0.371085250 0.570142530 0.365840940 0.566581200 0.276952320 0.520226420 0.177590990 0.304292030 0.512092940 0.348009520 0.188563930 0.562499090 0.144166770 0.129089720 0.596535400 0.267367750 0.604412380 0.584009160 0.340811560 0.632313160 0.500246540 0.470443420 0.643995890 0.713933550 0.337156420 0.694509760 0.769299720 0.462870960 0.389977210 0.476241000 0.394166990 0.341332690 0.460023280 0.563568780 0.460454460 0.556411660 0.345807640 0.594698960 0.370585730 0.459764190 0.605244770 0.385060820 0.653445960 0.609688070 0.258303060 0.333165960 0.199665010 0.499463560 0.377565180 0.219451250 0.578395740 0.342397660 0.252050270 0.543118890 0.148375770 0.257407440 0.373336750 0.337085970 0.294498860 0.377342400 0.244762140 0.236149850 0.380094140 0.226394670 0.106370110 0.463064790 0.170848610 0.117131020 0.439309840 0.283233210 0.154820340 0.416013460 0.197551670 0.169812530 0.585695950 0.101192990 0.100641810 0.583055460 0.292663740 0.372356690 0.560550410 0.264312610 0.355102940 0.598586720 0.415768310 0.469721220 0.426362940 0.403269020 0.445063140 0.450794500 0.253389650 0.339168790 0.372637190 0.438601140 0.410251440 0.388562300 0.516980120 0.309752080 0.476309170 0.552317350 0.356957110 0.491075860 0.607443770 0.488601100 0.566890310 0.310789060 0.461458460 0.580555170 0.405634910 0.647307430 0.640985480 0.566052210 0.686915180 0.623062590 0.481484290 0.618245180 0.623829300 0.314957270 0.558457630 0.575354370 0.578479800 0.537913290 0.538450140 0.478112100 0.540056950 0.627229610 0.488871850 0.598484780 0.826121590 0.462817160 0.601575750 0.781319300 0.564778950 0.567043710 0.751804860 0.477387740 0.650739750 0.751475810 0.298596610 0.694733870 0.802645090 0.509221020 0.651779220 0.416822750 0.345519690 0.679567150 0.400563130 0.497406650 0.533254560 0.289210780 0.403934420 0.566822920 0.363970920 0.291344090 0.532409100 0.414177920 0.573912260 0.553494090 0.295970390 0.577744060 0.611551320 0.433884290 0.667632130 0.632328450 0.356359080 0.666809550 0.634068250 0.268655700 0.288258140 0.618649380 0.219302090 0.373102140 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) 0.21128156 0.52757164 0.31869400 0.26288198 0.39665541 0.27159046 0.13282470 0.45641627 0.22086922 0.65231752 0.63967985 0.49321701 0.55722475 0.58043114 0.50558186 0.59933430 0.77555779 0.49189881 0.26481830 0.48982890 0.27715345 0.16443219 0.53607903 0.23836649 0.35584972 0.54039280 0.35364863 0.44300213 0.47411836 0.34802959 0.37047457 0.42226433 0.47810050 0.61242173 0.57543355 0.44963449 0.64768580 0.72603163 0.44750007 0.64064656 0.42185640 0.44252046 0.57498469 0.32126575 0.37108525 0.57014253 0.36584094 0.56658120 0.27695232 0.52022642 0.17759099 0.30429203 0.51209294 0.34800952 0.18856393 0.56249909 0.14416677 0.12908972 0.59653540 0.26736775 0.60441238 0.58400916 0.34081156 0.63231316 0.50024654 0.47044342 0.64399589 0.71393355 0.33715642 0.69450976 0.76929972 0.46287096 0.38997721 0.47624100 0.39416699 0.34133269 0.46002328 0.56356878 0.46045446 0.55641166 0.34580764 0.59469896 0.37058573 0.45976419 0.60524477 0.38506082 0.65344596 0.60968807 0.25830306 0.33316596 0.19966501 0.49946356 0.37756518 0.21945125 0.57839574 0.34239766 0.25205027 0.54311889 0.14837577 0.25740744 0.37333675 0.33708597 0.29449886 0.37734240 0.24476214 0.23614985 0.38009414 0.22639467 0.10637011 0.46306479 0.17084861 0.11713102 0.43930984 0.28323321 0.15482034 0.41601346 0.19755167 0.16981253 0.58569595 0.10119299 0.10064181 0.58305546 0.29266374 0.37235669 0.56055041 0.26431261 0.35510294 0.59858672 0.41576831 0.46972122 0.42636294 0.40326902 0.44506314 0.45079450 0.25338965 0.33916879 0.37263719 0.43860114 0.41025144 0.38856230 0.51698012 0.30975208 0.47630917 0.55231735 0.35695711 0.49107586 0.60744377 0.48860110 0.56689031 0.31078906 0.46145846 0.58055517 0.40563491 0.64730743 0.64098548 0.56605221 0.68691518 0.62306259 0.48148429 0.61824518 0.62382930 0.31495727 0.55845763 0.57535437 0.57847980 0.53791329 0.53845014 0.47811210 0.54005695 0.62722961 0.48887185 0.59848478 0.82612159 0.46281716 0.60157575 0.78131930 0.56477895 0.56704371 0.75180486 0.47738774 0.65073975 0.75147581 0.29859661 0.69473387 0.80264509 0.50922102 0.65177922 0.41682275 0.34551969 0.67956715 0.40056313 0.49740665 0.53325456 0.28921078 0.40393442 0.56682292 0.36397092 0.29134409 0.53240910 0.41417792 0.57391226 0.55349409 0.29597039 0.57774406 0.61155132 0.43388429 0.66763213 0.63232845 0.35635908 0.66680955 0.63406825 0.26865570 0.28825814 0.61864938 0.21930209 0.37310214 position of ions in cartesian coordinates (Angst): 6.33844680 10.55143280 4.78041000 7.88645940 7.93310820 4.07385690 3.98474100 9.12832540 3.31303830 19.56952560 12.79359700 7.39825515 16.71674250 11.60862280 7.58372790 17.98002900 15.51115580 7.37848215 7.94454900 9.79657800 4.15730175 4.93296570 10.72158060 3.57549735 10.67549160 10.80785600 5.30472945 13.29006390 9.48236720 5.22044385 11.11423710 8.44528660 7.17150750 18.37265190 11.50867100 6.74451735 19.43057400 14.52063260 6.71250105 19.21939680 8.43712800 6.63780690 17.24954070 6.42531500 5.56627875 17.10427590 7.31681880 8.49871800 8.30856960 10.40452840 2.66386485 9.12876090 10.24185880 5.22014280 5.65691790 11.24998180 2.16250155 3.87269160 11.93070800 4.01051625 18.13237140 11.68018320 5.11217340 18.96939480 10.00493080 7.05665130 19.31987670 14.27867100 5.05734630 20.83529280 15.38599440 6.94306440 11.69931630 9.52482000 5.91250485 10.23998070 9.20046560 8.45353170 13.81363380 11.12823320 5.18711460 17.84096880 7.41171460 6.89646285 18.15734310 7.70121640 9.80168940 18.29064210 5.16606120 4.99748940 5.98995030 9.98927120 5.66347770 6.58353750 11.56791480 5.13596490 7.56150810 10.86237780 2.22563655 7.72222320 7.46673500 5.05628955 8.83496580 7.54684800 3.67143210 7.08449550 7.60188280 3.39592005 3.19110330 9.26129580 2.56272915 3.51393060 8.78619680 4.24849815 4.64461020 8.32026920 2.96327505 5.09437590 11.71391900 1.51789485 3.01925430 11.66110920 4.38995610 11.17070070 11.21100820 3.96468915 10.65308820 11.97173440 6.23652465 14.09163660 8.52725880 6.04903530 13.35189420 9.01589000 3.80084475 10.17506370 7.45274380 6.57901710 12.30754320 7.77124600 7.75470180 9.29256240 9.52618340 8.28476025 10.70871330 9.82151720 9.11165655 14.65803300 11.33780620 4.66183590 13.84375380 11.61110340 6.08452365 19.41922290 12.81970960 8.49078315 20.60745540 12.46125180 7.22226435 18.54735540 12.47658600 4.72435905 16.75372890 11.50708740 8.67719700 16.13739870 10.76900280 7.17168150 16.20170850 12.54459220 7.33307775 17.95454340 16.52243180 6.94225740 18.04727250 15.62638600 8.47168425 17.01131130 15.03609720 7.16081610 19.52219250 15.02951620 4.47894915 20.84201610 16.05290180 7.63831530 19.55337660 8.33645500 5.18279535 20.38701450 8.01126260 7.46109975 15.99763680 5.78421560 6.05901630 17.00468760 7.27941840 4.37016135 15.97227300 8.28355840 8.60868390 16.60482270 5.91940780 8.66616090 18.34653960 8.67768580 10.01448195 18.96985350 7.12718160 10.00214325 19.02204750 5.37311400 4.32387210 18.55948140 4.38604180 5.59653210 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 2380 Maximum index for augmentation-charges 1420 (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) : 0.1448570E+04 (-0.4421132E+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 = 14375.26133656 -Hartree energ DENC = -19892.30467665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90068738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01512484 eigenvalues EBANDS = -1104.15244470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.56997961 eV energy without entropy = 1448.55485477 energy(sigma->0) = 1448.56493799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217696E+04 (-0.1140540E+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 = 14375.26133656 -Hartree energ DENC = -19892.30467665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90068738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04857882 eigenvalues EBANDS = -2321.88159091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.87428737 eV energy without entropy = 230.82570856 energy(sigma->0) = 230.85809444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5953864E+03 (-0.5921093E+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 = 14375.26133656 -Hartree energ DENC = -19892.30467665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90068738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03160819 eigenvalues EBANDS = -2917.25104714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.51213948 eV energy without entropy = -364.54374767 energy(sigma->0) = -364.52267554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6895635E+02 (-0.6870476E+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 = 14375.26133656 -Hartree energ DENC = -19892.30467665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90068738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03645506 eigenvalues EBANDS = -2986.21224785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46849332 eV energy without entropy = -433.50494838 energy(sigma->0) = -433.48064501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1544280E+01 (-0.1541769E+01) number of electron 184.0000048 magnetization augmentation part 8.2878965 magnetization Broyden mixing: rms(total) = 0.42666E+01 rms(broyden)= 0.42642E+01 rms(prec ) = 0.44268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -19892.30467665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90068738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03711822 eigenvalues EBANDS = -2987.75719112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01277343 eV energy without entropy = -435.04989165 energy(sigma->0) = -435.02514617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598842E+02 (-0.1490024E+02) number of electron 184.0000039 magnetization augmentation part 6.3874386 magnetization Broyden mixing: rms(total) = 0.20819E+01 rms(broyden)= 0.20812E+01 rms(prec ) = 0.21202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20321.22795232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22641137 PAW double counting = 10134.19672165 -9988.71215934 entropy T*S EENTRO = 0.03364073 eigenvalues EBANDS = -2533.04405405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02434980 eV energy without entropy = -389.05799052 energy(sigma->0) = -389.03556337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3480744E+01 (-0.1302967E+01) number of electron 184.0000038 magnetization augmentation part 6.0981434 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20463.73377795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42918599 PAW double counting = 15037.83371328 -14893.06557671 entropy T*S EENTRO = 0.02234123 eigenvalues EBANDS = -2394.53253412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54360612 eV energy without entropy = -385.56594735 energy(sigma->0) = -385.55105320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1470104E+01 (-0.1944471E+00) number of electron 184.0000037 magnetization augmentation part 6.1904747 magnetization Broyden mixing: rms(total) = 0.42902E+00 rms(broyden)= 0.42897E+00 rms(prec ) = 0.44842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.2727 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20537.49484790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44090869 PAW double counting = 17270.45316470 -17125.89987896 entropy T*S EENTRO = 0.03658793 eigenvalues EBANDS = -2323.11247841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07350179 eV energy without entropy = -384.11008973 energy(sigma->0) = -384.08569777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5540399E+00 (-0.1138012E+00) number of electron 184.0000038 magnetization augmentation part 6.1677755 magnetization Broyden mixing: rms(total) = 0.10372E+00 rms(broyden)= 0.10358E+00 rms(prec ) = 0.12377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.3227 1.0576 1.0576 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20620.70439961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57207756 PAW double counting = 18941.79616607 -18797.53891062 entropy T*S EENTRO = 0.03035786 eigenvalues EBANDS = -2243.17779532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51946190 eV energy without entropy = -383.54981977 energy(sigma->0) = -383.52958119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6424849E-01 (-0.1314532E-01) number of electron 184.0000038 magnetization augmentation part 6.1568225 magnetization Broyden mixing: rms(total) = 0.93014E-01 rms(broyden)= 0.92955E-01 rms(prec ) = 0.10958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2082 2.2974 1.1524 0.9220 0.8347 0.8347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20640.31207347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14042735 PAW double counting = 19036.32654659 -18892.05053793 entropy T*S EENTRO = 0.04356993 eigenvalues EBANDS = -2224.10618804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45521342 eV energy without entropy = -383.49878335 energy(sigma->0) = -383.46973673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2180373E-01 (-0.1005907E-01) number of electron 184.0000038 magnetization augmentation part 6.1502097 magnetization Broyden mixing: rms(total) = 0.72254E-01 rms(broyden)= 0.72116E-01 rms(prec ) = 0.88355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 2.1655 1.6536 1.0689 1.0689 0.6048 0.6048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20649.03807672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27669294 PAW double counting = 19030.17288538 -18885.85887070 entropy T*S EENTRO = 0.04195895 eigenvalues EBANDS = -2215.53104168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43340968 eV energy without entropy = -383.47536863 energy(sigma->0) = -383.44739600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2583318E-01 (-0.3161226E-02) number of electron 184.0000038 magnetization augmentation part 6.1521225 magnetization Broyden mixing: rms(total) = 0.44041E-01 rms(broyden)= 0.43991E-01 rms(prec ) = 0.59295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 2.4020 2.4020 1.1359 1.1359 0.9736 0.5463 0.5463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20664.98165904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52604649 PAW double counting = 19009.22969153 -18864.85526697 entropy T*S EENTRO = 0.04509862 eigenvalues EBANDS = -2199.87452931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40757651 eV energy without entropy = -383.45267513 energy(sigma->0) = -383.42260938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4550511E-02 (-0.1542735E-01) number of electron 184.0000037 magnetization augmentation part 6.1487424 magnetization Broyden mixing: rms(total) = 0.86588E-01 rms(broyden)= 0.86459E-01 rms(prec ) = 0.98337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 2.5455 2.5455 1.0915 1.0915 0.8308 0.6849 0.6849 0.4104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20686.97258650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91213666 PAW double counting = 19012.33088853 -18867.90588031 entropy T*S EENTRO = 0.04433246 eigenvalues EBANDS = -2178.31495898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40302600 eV energy without entropy = -383.44735846 energy(sigma->0) = -383.41780348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1653584E-01 (-0.3882032E-02) number of electron 184.0000038 magnetization augmentation part 6.1479390 magnetization Broyden mixing: rms(total) = 0.40989E-01 rms(broyden)= 0.40890E-01 rms(prec ) = 0.48537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 2.6078 2.6078 1.0883 1.0883 0.9055 0.6194 0.6194 0.4961 0.4961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20695.35463825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04338223 PAW double counting = 19007.15012739 -18862.71661818 entropy T*S EENTRO = 0.04727998 eigenvalues EBANDS = -2170.05906547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38649016 eV energy without entropy = -383.43377013 energy(sigma->0) = -383.40225015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1683497E-02 (-0.1189460E-02) number of electron 184.0000038 magnetization augmentation part 6.1465547 magnetization Broyden mixing: rms(total) = 0.17899E-01 rms(broyden)= 0.17754E-01 rms(prec ) = 0.26181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 2.8871 2.5818 1.1252 1.1252 0.6492 0.6492 0.9170 0.7875 0.5978 0.5978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20700.73651186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09910514 PAW double counting = 18991.24720497 -18846.80683429 entropy T*S EENTRO = 0.04956401 eigenvalues EBANDS = -2164.74374376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38817366 eV energy without entropy = -383.43773767 energy(sigma->0) = -383.40469499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5565487E-02 (-0.3899398E-03) number of electron 184.0000038 magnetization augmentation part 6.1464785 magnetization Broyden mixing: rms(total) = 0.14809E-01 rms(broyden)= 0.14793E-01 rms(prec ) = 0.21193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2005 3.0334 2.5914 1.2277 1.2277 0.9584 0.8846 0.8846 0.6521 0.6521 0.5468 0.5468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20709.04912416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18104671 PAW double counting = 18977.36788079 -18832.91731968 entropy T*S EENTRO = 0.05154125 eigenvalues EBANDS = -2156.53080620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39373914 eV energy without entropy = -383.44528039 energy(sigma->0) = -383.41091956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.9351627E-02 (-0.5672351E-03) number of electron 184.0000038 magnetization augmentation part 6.1458452 magnetization Broyden mixing: rms(total) = 0.19206E-01 rms(broyden)= 0.19172E-01 rms(prec ) = 0.22694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 3.7983 2.5416 1.8101 1.1103 1.1103 0.9311 0.9311 0.6343 0.6343 0.5523 0.5523 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20716.48498787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23317527 PAW double counting = 18962.73210693 -18818.27832836 entropy T*S EENTRO = 0.05089331 eigenvalues EBANDS = -2149.15899221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40309077 eV energy without entropy = -383.45398408 energy(sigma->0) = -383.42005521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6236909E-02 (-0.3417035E-03) number of electron 184.0000038 magnetization augmentation part 6.1459066 magnetization Broyden mixing: rms(total) = 0.26750E-01 rms(broyden)= 0.26738E-01 rms(prec ) = 0.29244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 3.9249 2.5357 1.8072 1.1270 1.1270 0.7687 0.7687 0.9069 0.9069 0.5938 0.5938 0.5778 0.5778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20723.02240250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28143094 PAW double counting = 18950.36192153 -18805.90273335 entropy T*S EENTRO = 0.05043743 eigenvalues EBANDS = -2142.68102387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40932768 eV energy without entropy = -383.45976511 energy(sigma->0) = -383.42614016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3333468E-02 (-0.1777656E-03) number of electron 184.0000038 magnetization augmentation part 6.1460712 magnetization Broyden mixing: rms(total) = 0.23292E-01 rms(broyden)= 0.23267E-01 rms(prec ) = 0.26156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 4.0317 2.4830 1.6622 1.2680 1.1010 1.1010 1.0225 1.0225 0.6312 0.6312 0.5992 0.5992 0.5310 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20724.70295258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29149070 PAW double counting = 18951.00157187 -18806.54291394 entropy T*S EENTRO = 0.05230109 eigenvalues EBANDS = -2141.01520045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41266115 eV energy without entropy = -383.46496224 energy(sigma->0) = -383.43009484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5104522E-02 (-0.1622338E-03) number of electron 184.0000038 magnetization augmentation part 6.1455231 magnetization Broyden mixing: rms(total) = 0.12958E-01 rms(broyden)= 0.12913E-01 rms(prec ) = 0.14927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 4.9594 2.5500 2.2954 1.2814 1.0675 1.0675 1.0474 1.0474 0.6805 0.6805 0.6368 0.6368 0.5979 0.5315 0.5315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20726.81967449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30413343 PAW double counting = 18956.54793657 -18812.09024016 entropy T*S EENTRO = 0.05196696 eigenvalues EBANDS = -2138.91493012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41776567 eV energy without entropy = -383.46973263 energy(sigma->0) = -383.43508799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6256196E-02 (-0.8387813E-04) number of electron 184.0000038 magnetization augmentation part 6.1452012 magnetization Broyden mixing: rms(total) = 0.76088E-02 rms(broyden)= 0.75735E-02 rms(prec ) = 0.85637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 5.3236 2.5403 2.5403 1.2147 1.2147 1.0680 1.0680 0.8982 0.8982 0.6420 0.6420 0.7041 0.7041 0.6526 0.5431 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20729.60114729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30956602 PAW double counting = 18955.88457817 -18811.42529211 entropy T*S EENTRO = 0.05078192 eigenvalues EBANDS = -2136.14555073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42402186 eV energy without entropy = -383.47480378 energy(sigma->0) = -383.44094917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4812791E-02 (-0.5794373E-04) number of electron 184.0000038 magnetization augmentation part 6.1455469 magnetization Broyden mixing: rms(total) = 0.59849E-02 rms(broyden)= 0.59723E-02 rms(prec ) = 0.68772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 6.2985 2.8257 2.4162 1.3763 1.3763 1.0688 1.0460 1.0460 0.9370 0.9370 0.6656 0.6656 0.6622 0.6622 0.5391 0.5391 0.6367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20730.70667999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30794138 PAW double counting = 18959.75972392 -18815.29953941 entropy T*S EENTRO = 0.05064212 eigenvalues EBANDS = -2135.04396483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42883466 eV energy without entropy = -383.47947677 energy(sigma->0) = -383.44571536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4252111E-02 (-0.2915648E-04) number of electron 184.0000038 magnetization augmentation part 6.1454020 magnetization Broyden mixing: rms(total) = 0.26533E-02 rms(broyden)= 0.26323E-02 rms(prec ) = 0.31585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 6.4535 2.8585 2.2682 1.5752 1.5752 1.2885 1.0694 1.0694 0.8621 0.6635 0.6635 0.8010 0.8010 0.6865 0.6865 0.5402 0.5402 0.5865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20731.76611572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30302962 PAW double counting = 18960.39409280 -18815.93285833 entropy T*S EENTRO = 0.05099882 eigenvalues EBANDS = -2133.98527612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43308677 eV energy without entropy = -383.48408559 energy(sigma->0) = -383.45008638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2223304E-02 (-0.1450565E-04) number of electron 184.0000038 magnetization augmentation part 6.1453989 magnetization Broyden mixing: rms(total) = 0.41472E-02 rms(broyden)= 0.41409E-02 rms(prec ) = 0.46029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 6.9900 3.3171 2.3904 2.3904 1.1621 1.1621 1.1462 1.1462 0.8736 0.8736 0.6639 0.6639 0.9204 0.6628 0.6628 0.7568 0.5412 0.5412 0.6235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20731.97007392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29786225 PAW double counting = 18960.69974648 -18816.23783853 entropy T*S EENTRO = 0.05104414 eigenvalues EBANDS = -2133.77909264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43531007 eV energy without entropy = -383.48635421 energy(sigma->0) = -383.45232478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2762653E-02 (-0.1576469E-04) number of electron 184.0000038 magnetization augmentation part 6.1453096 magnetization Broyden mixing: rms(total) = 0.31681E-02 rms(broyden)= 0.31611E-02 rms(prec ) = 0.34895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 7.1715 3.6452 2.2337 2.1792 1.2575 1.2575 1.2901 1.2901 0.9939 0.9939 0.8203 0.8203 0.6685 0.6685 0.6668 0.6668 0.5409 0.5409 0.6097 0.6097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.36763759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29516788 PAW double counting = 18963.96059250 -18819.49897741 entropy T*S EENTRO = 0.05123455 eigenvalues EBANDS = -2133.38149480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43807272 eV energy without entropy = -383.48930727 energy(sigma->0) = -383.45515091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7856732E-03 (-0.4938879E-05) number of electron 184.0000038 magnetization augmentation part 6.1452519 magnetization Broyden mixing: rms(total) = 0.16501E-02 rms(broyden)= 0.16468E-02 rms(prec ) = 0.18626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 7.4199 3.8133 2.2412 2.2412 1.5813 1.5813 1.1249 1.1249 1.0447 1.0447 0.6669 0.6669 0.8212 0.8212 0.6603 0.6603 0.7944 0.5411 0.5411 0.6620 0.6620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.50960188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29384546 PAW double counting = 18963.30128212 -18818.83994663 entropy T*S EENTRO = 0.05108059 eigenvalues EBANDS = -2133.23856022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43885840 eV energy without entropy = -383.48993899 energy(sigma->0) = -383.45588526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7641478E-03 (-0.3557276E-05) number of electron 184.0000038 magnetization augmentation part 6.1452417 magnetization Broyden mixing: rms(total) = 0.76458E-03 rms(broyden)= 0.75792E-03 rms(prec ) = 0.89453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 7.8115 4.1597 2.4579 2.4579 1.6982 1.6982 1.1828 1.1828 1.1337 1.1337 0.6672 0.6672 0.8442 0.8442 0.9423 0.6620 0.6620 0.5415 0.5415 0.6437 0.6649 0.6649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.59397964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29219669 PAW double counting = 18962.38686060 -18817.92545134 entropy T*S EENTRO = 0.05095379 eigenvalues EBANDS = -2133.15324481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43962255 eV energy without entropy = -383.49057634 energy(sigma->0) = -383.45660714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4802016E-03 (-0.1806115E-05) number of electron 184.0000038 magnetization augmentation part 6.1452192 magnetization Broyden mixing: rms(total) = 0.12887E-02 rms(broyden)= 0.12866E-02 rms(prec ) = 0.14562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 7.9872 4.3721 2.5018 2.5018 1.7582 1.7582 1.1379 1.1379 1.1077 1.1077 0.6671 0.6671 0.9700 0.9080 0.9080 0.6614 0.6614 0.7814 0.7814 0.5410 0.5410 0.6368 0.6368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.65746107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29153123 PAW double counting = 18962.25554356 -18817.79410941 entropy T*S EENTRO = 0.05093425 eigenvalues EBANDS = -2133.08958345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44010275 eV energy without entropy = -383.49103700 energy(sigma->0) = -383.45708083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1675463E-03 (-0.9859518E-06) number of electron 184.0000038 magnetization augmentation part 6.1452479 magnetization Broyden mixing: rms(total) = 0.30080E-03 rms(broyden)= 0.29523E-03 rms(prec ) = 0.37534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 8.2297 5.0279 2.6108 2.6108 1.8459 1.8459 1.4968 1.1628 1.1628 1.1664 1.1664 0.6671 0.6671 0.8046 0.8046 0.6612 0.6612 0.9437 0.8127 0.8127 0.5411 0.5411 0.6375 0.6375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.67224854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29126852 PAW double counting = 18962.18614194 -18817.72470633 entropy T*S EENTRO = 0.05099014 eigenvalues EBANDS = -2133.07475818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44027029 eV energy without entropy = -383.49126043 energy(sigma->0) = -383.45726701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2361377E-03 (-0.1154025E-05) number of electron 184.0000038 magnetization augmentation part 6.1452371 magnetization Broyden mixing: rms(total) = 0.62264E-03 rms(broyden)= 0.62064E-03 rms(prec ) = 0.69591E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5733 8.4051 5.3326 2.6548 2.6548 2.0784 2.0784 1.1712 1.1712 1.0722 1.0722 1.1346 1.1299 1.1299 0.6671 0.6671 0.8129 0.8129 0.6612 0.6612 0.7956 0.7956 0.5411 0.5411 0.6457 0.6457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.69847543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29135926 PAW double counting = 18962.14300700 -18817.68165505 entropy T*S EENTRO = 0.05100739 eigenvalues EBANDS = -2133.04879175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44050643 eV energy without entropy = -383.49151382 energy(sigma->0) = -383.45750890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6525334E-04 (-0.3324809E-06) number of electron 184.0000038 magnetization augmentation part 6.1452201 magnetization Broyden mixing: rms(total) = 0.17006E-03 rms(broyden)= 0.16834E-03 rms(prec ) = 0.19995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6093 8.5164 5.6949 2.8979 2.5586 2.2875 2.2875 1.3950 1.3950 1.1287 1.1287 1.1475 1.1475 0.6671 0.6671 0.8115 0.8115 0.6611 0.6611 1.0232 0.8691 0.8691 0.8375 0.5411 0.5411 0.6476 0.6476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.70844828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29137712 PAW double counting = 18962.15035389 -18817.68899591 entropy T*S EENTRO = 0.05098903 eigenvalues EBANDS = -2133.03888968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44057168 eV energy without entropy = -383.49156072 energy(sigma->0) = -383.45756803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6612476E-04 (-0.2815048E-06) number of electron 184.0000038 magnetization augmentation part 6.1452225 magnetization Broyden mixing: rms(total) = 0.19852E-03 rms(broyden)= 0.19778E-03 rms(prec ) = 0.22447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6343 8.6634 6.0520 3.4309 2.5563 2.3402 1.9785 1.9785 1.1997 1.1997 1.1041 1.1041 1.1159 1.1159 1.0982 0.6671 0.6671 0.8118 0.8118 0.6612 0.6612 0.8439 0.8439 0.8455 0.5411 0.5411 0.6466 0.6466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.71769832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29134040 PAW double counting = 18962.10179611 -18817.64042855 entropy T*S EENTRO = 0.05097816 eigenvalues EBANDS = -2133.02966776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44063781 eV energy without entropy = -383.49161597 energy(sigma->0) = -383.45763053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2501149E-04 (-0.1162233E-06) number of electron 184.0000038 magnetization augmentation part 6.1452226 magnetization Broyden mixing: rms(total) = 0.11881E-03 rms(broyden)= 0.11856E-03 rms(prec ) = 0.13038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6367 8.6850 6.2211 3.6269 2.5032 2.5032 2.0761 2.0761 1.2315 1.2315 1.0779 1.0779 1.0514 1.0514 0.6671 0.6671 1.0990 1.0244 1.0244 0.8097 0.8097 0.6612 0.6612 0.8076 0.8076 0.5411 0.5411 0.6462 0.6462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.72512154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29141183 PAW double counting = 18962.06654380 -18817.60518856 entropy T*S EENTRO = 0.05098264 eigenvalues EBANDS = -2133.02233314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44066282 eV energy without entropy = -383.49164546 energy(sigma->0) = -383.45765704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1198368E-04 (-0.5515048E-07) number of electron 184.0000038 magnetization augmentation part 6.1452239 magnetization Broyden mixing: rms(total) = 0.58299E-04 rms(broyden)= 0.58189E-04 rms(prec ) = 0.65960E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6657 8.6991 6.5701 3.8085 2.5467 2.3677 2.0759 2.0759 1.7820 1.3113 1.3113 1.1224 1.1224 1.1358 1.1358 0.6671 0.6671 0.8105 0.8105 0.6612 0.6612 1.0224 1.0224 0.8423 0.8423 0.8596 0.5411 0.5411 0.6464 0.6464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.72811873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29143504 PAW double counting = 18962.09974219 -18817.63839024 entropy T*S EENTRO = 0.05098769 eigenvalues EBANDS = -2133.01937291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44067480 eV energy without entropy = -383.49166249 energy(sigma->0) = -383.45767070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9598503E-05 (-0.3740802E-07) number of electron 184.0000038 magnetization augmentation part 6.1452239 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.26133656 -Hartree energ DENC = -20732.73052028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29139176 PAW double counting = 18962.08844378 -18817.62709269 entropy T*S EENTRO = 0.05099240 eigenvalues EBANDS = -2133.01694152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44068440 eV energy without entropy = -383.49167680 energy(sigma->0) = -383.45768187 -------------------------------------------------------------------------------------------------------- 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 -57.5382 2 -57.4022 3 -57.9488 4 -57.6805 5 -57.5225 6 -58.0435 7 -93.0304 8 -93.4808 9 -93.0267 10 -92.7480 11 -92.7859 12 -93.1652 13 -93.6053 14 -93.1347 15 -92.8514 16 -92.8041 17 -79.3559 18 -79.6857 19 -80.4193 20 -80.2263 21 -79.5564 22 -79.8229 23 -80.4858 24 -80.3040 25 -71.9798 26 -72.2396 27 -72.2020 28 -71.9572 29 -72.1735 30 -72.3608 31 -41.6794 32 -41.5802 33 -43.4162 34 -41.1994 35 -41.1603 36 -41.2570 37 -41.7566 38 -41.7873 39 -41.7155 40 -44.7095 41 -44.6374 42 -39.7243 43 -39.7805 44 -39.6570 45 -39.7488 46 -39.7229 47 -39.8126 48 -42.9430 49 -42.9310 50 -42.8740 51 -42.9104 52 -41.8192 53 -41.7089 54 -43.6236 55 -41.3887 56 -41.3136 57 -41.4484 58 -41.8201 59 -41.8592 60 -41.7901 61 -44.8232 62 -44.8153 63 -39.8982 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4923.37175 4001.60559 5450.27126 625.25353 -456.24351 1297.82881 Hartree 6910.03243 6124.71357 7697.99023 539.00079 -391.91835 1266.43000 E(xc) -723.91886 -724.20601 -724.04943 0.20550 -0.29160 -0.16472 Local -13822.43781-12115.08010-15118.53261 -1159.47568 828.57268 -2569.48723 n-local -65.38786 -62.33020 -64.35439 -0.24660 0.39903 -1.46716 augment 10.90579 10.17510 10.00898 -0.29388 1.39385 0.00371 Kinetic 2745.68858 2741.66267 2724.46491 -4.01101 17.90986 7.02404 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.9832444 -10.6966343 -11.4383119 0.4326525 -0.1780274 0.1674357 in kB -1.5991945 -1.9042117 -2.0362449 0.0770207 -0.0316924 0.0298069 external PRESSURE = -1.8465504 kB Pullay stress 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0.264E-04 -.764E+02 0.571E+02 -.452E+02 0.822E+02 -.613E+02 0.467E+02 -.574E+01 0.413E+01 -.152E+01 0.281E-03 -.195E-03 -.753E-06 -.699E+02 0.124E+02 0.656E+02 0.751E+02 -.109E+02 -.705E+02 -.514E+01 -.145E+01 0.488E+01 -.252E-03 -.606E-04 0.249E-03 -.337E+02 0.844E+02 -.314E+02 0.354E+02 -.898E+02 0.355E+02 -.181E+01 0.551E+01 -.415E+01 -.957E-04 0.286E-03 -.215E-03 ----------------------------------------------------------------------------------------------- 0.341E+02 -.545E+02 -.328E+02 0.142E-12 0.441E-12 -.192E-12 -.341E+02 0.545E+02 0.329E+02 0.797E-03 -.225E-02 -.369E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.33845 10.55143 4.78041 -0.054142 0.004002 -0.001632 7.88646 7.93311 4.07386 -0.011999 -0.029065 -0.003700 3.98474 9.12833 3.31304 -0.010715 0.006826 0.007775 19.56953 12.79360 7.39826 -0.008808 0.076695 0.007421 16.71674 11.60862 7.58373 -0.006650 -0.085537 -0.058504 17.98003 15.51116 7.37848 0.023249 -0.003388 -0.008390 7.94455 9.79658 4.15730 -0.013096 -0.018180 0.002832 4.93297 10.72158 3.57550 0.031601 -0.074591 0.051686 10.67549 10.80786 5.30473 -0.050717 -0.100020 -0.023362 13.29006 9.48237 5.22044 0.104682 -0.122539 0.049171 11.11424 8.44529 7.17151 0.007004 0.035576 -0.020671 18.37265 11.50867 6.74452 -0.070321 -0.051794 -0.105277 19.43057 14.52063 6.71250 -0.031249 -0.034659 -0.040656 19.21940 8.43713 6.63781 0.058884 -0.058059 -0.048568 17.24954 6.42532 5.56628 0.045971 0.035269 -0.005393 17.10428 7.31682 8.49872 -0.002680 -0.011650 -0.050734 8.30857 10.40453 2.66386 0.020405 0.046637 0.000452 9.12876 10.24186 5.22014 -0.021212 -0.008681 0.010259 5.65692 11.24998 2.16250 -0.078632 0.099022 -0.134161 3.87269 11.93071 4.01052 -0.188715 -0.009319 0.051181 18.13237 11.68018 5.11217 0.063227 -0.054347 0.052142 18.96939 10.00493 7.05665 0.020257 0.055074 0.017700 19.31988 14.27867 5.05735 -0.011670 -0.033280 0.076487 20.83529 15.38599 6.94306 0.003156 -0.153965 -0.205356 11.69932 9.52482 5.91250 -0.136670 0.008954 0.017477 10.23998 9.20047 8.45353 0.077264 0.051810 0.040395 13.81363 11.12823 5.18711 0.106889 -0.002577 0.151089 17.84097 7.41171 6.89646 -0.046820 -0.017490 0.032482 18.15734 7.70122 9.80169 -0.069894 0.066071 -0.014567 18.29064 5.16606 4.99749 -0.034331 -0.070920 0.114753 5.98995 9.98927 5.66348 -0.002294 -0.007744 0.009758 6.58354 11.56791 5.13596 0.002373 0.008219 -0.005580 7.56151 10.86238 2.22564 -0.009193 -0.018822 -0.010418 7.72222 7.46673 5.05629 0.003449 0.015404 0.014304 8.83497 7.54685 3.67143 0.013683 -0.003746 0.004914 7.08450 7.60188 3.39592 -0.000066 -0.011217 0.005934 3.19110 9.26130 2.56273 -0.026380 -0.018450 -0.017045 3.51393 8.78620 4.24850 -0.005279 -0.003042 -0.007011 4.64461 8.32027 2.96328 0.008231 0.015154 -0.003308 5.09438 11.71392 1.51789 0.084946 -0.068229 0.094326 3.01925 11.66111 4.38996 0.118483 0.053871 -0.056825 11.17070 11.21101 3.96469 -0.038602 0.022294 -0.059400 10.65309 11.97173 6.23652 0.009120 0.011492 0.016111 14.09164 8.52726 6.04904 0.032987 -0.029834 0.010260 13.35189 9.01589 3.80084 -0.060485 0.006045 0.002011 10.17506 7.45274 6.57902 -0.022791 -0.026437 -0.002914 12.30754 7.77125 7.75470 0.007680 0.010694 -0.007404 9.29256 9.52618 8.28476 -0.090662 0.000624 -0.029943 10.70871 9.82152 9.11166 0.018372 -0.055116 -0.046122 14.65803 11.33781 4.66184 0.128689 0.136379 -0.148343 13.84375 11.61110 6.08452 0.050084 0.041751 0.010503 19.41922 12.81971 8.49078 0.094848 0.053358 0.043971 20.60746 12.46125 7.22226 -0.029374 -0.018795 -0.006984 18.54736 12.47659 4.72436 0.009872 0.057599 0.011440 16.75373 11.50709 8.67720 0.026975 -0.032043 -0.002395 16.13740 10.76900 7.17168 -0.209482 0.022158 0.101716 16.20171 12.54459 7.33308 -0.083196 0.062427 0.002093 17.95454 16.52243 6.94226 0.018462 -0.018185 -0.018286 18.04727 15.62639 8.47168 0.007749 -0.009167 0.020833 17.01131 15.03610 7.16082 0.045996 -0.039841 -0.020601 19.52219 15.02952 4.47895 0.012864 0.050426 -0.030315 20.84202 16.05290 7.63832 0.013691 0.217080 0.206839 19.55338 8.33646 5.18280 0.018978 -0.010229 0.013237 20.38701 8.01126 7.46110 0.004741 -0.053572 -0.012235 15.99764 5.78422 6.05902 -0.003335 0.012029 0.016821 17.00469 7.27942 4.37016 0.001704 0.014149 0.016605 15.97227 8.28356 8.60868 -0.001082 0.005145 -0.020403 16.60482 5.91941 8.66616 0.032488 0.015136 -0.006415 18.34654 8.67769 10.01448 0.010726 -0.017496 0.016079 18.96985 7.12718 10.00214 0.084819 -0.041278 0.020792 19.02205 5.37311 4.32387 0.040004 0.026137 -0.040335 18.55948 4.38604 5.59653 -0.034067 0.079794 -0.048599 ----------------------------------------------------------------------------------- total drift: 0.008253 -0.028157 0.008215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4406844027 eV energy without entropy= -383.4916768031 energy(sigma->0) = -383.45768187 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.180 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.673 1.511 0.017 2.201 6 0.671 1.502 0.017 2.190 7 0.667 0.962 0.335 1.965 8 0.673 0.961 0.320 1.954 9 0.678 0.963 0.267 1.909 10 0.681 0.989 0.240 1.911 11 0.679 0.981 0.234 1.894 12 0.667 0.965 0.337 1.969 13 0.672 0.956 0.317 1.945 14 0.673 0.965 0.276 1.914 15 0.678 0.979 0.234 1.891 16 0.679 0.978 0.236 1.893 17 1.243 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.952 0.010 4.203 20 1.245 2.942 0.010 4.198 21 1.243 2.949 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.948 0.011 4.203 25 0.974 2.197 0.006 3.177 26 0.964 2.233 0.014 3.211 27 0.971 2.227 0.015 3.212 28 0.975 2.191 0.006 3.171 29 0.962 2.242 0.014 3.218 30 0.964 2.232 0.014 3.209 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 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 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 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.157 0.006 0.000 0.163 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 718.831 User time (sec): 642.909 System time (sec): 75.922 Elapsed time (sec): 721.924 Maximum memory used (kb): 1304888. Average memory used (kb): N/A Minor page faults: 406408 Major page faults: 0 Voluntary context switches: 13269