vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:00:19 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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.641 0.477- 53 1.09 52 1.10 12 1.84 13 1.85 5 0.548 0.585 0.488- 56 1.09 57 1.10 55 1.10 12 1.85 6 0.589 0.777 0.477- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.367 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.453 0.472 0.367- 45 1.49 44 1.51 27 1.73 25 1.74 11 0.381 0.421 0.495- 46 1.48 47 1.49 26 1.72 25 1.74 12 0.603 0.577 0.430- 22 1.64 21 1.66 4 1.84 5 1.85 13 0.637 0.727 0.432- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.71 28 1.77 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 7 1.65 9 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.321- 54 0.98 12 1.66 22 0.619 0.501 0.453- 14 1.64 12 1.64 23 0.632 0.716 0.321- 61 0.97 13 1.67 24 0.684 0.768 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.413- 11 1.74 10 1.74 9 1.75 26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72 27 0.468 0.555 0.363- 51 1.01 50 1.04 10 1.73 28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.77 29 0.595 0.387 0.636- 70 1.01 69 1.01 16 1.71 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.11 33 0.262 0.542 0.166- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.376 0.260- 2 1.10 36 0.246 0.378 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.48 43 0.366 0.597 0.431- 9 1.49 44 0.480 0.423 0.422- 10 1.51 45 0.458 0.454 0.271- 10 1.49 46 0.350 0.372 0.454- 11 1.48 47 0.420 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.498 0.567 0.330- 27 1.04 51 0.472 0.577 0.424- 27 1.01 52 0.635 0.641 0.549- 4 1.10 53 0.674 0.622 0.464- 4 1.09 54 0.609 0.626 0.298- 21 0.98 55 0.545 0.574 0.559- 5 1.10 56 0.533 0.542 0.457- 5 1.09 57 0.530 0.631 0.469- 5 1.10 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.328- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.601 0.435 0.652- 29 1.01 70 0.622 0.358 0.650- 29 1.01 71 0.625 0.271 0.273- 30 1.02 72 0.609 0.222 0.359- 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) 0.221255510 0.525753220 0.335986280 0.273211310 0.395563870 0.287173940 0.142997100 0.454524580 0.237255390 0.640456020 0.640928760 0.476621230 0.548208330 0.585363990 0.487877470 0.589054580 0.777126150 0.476508370 0.275192010 0.488792700 0.294274380 0.174607180 0.534197350 0.254988340 0.366511060 0.538228830 0.369896720 0.453447670 0.471756040 0.366943040 0.380718100 0.420512190 0.495277390 0.602636300 0.577418070 0.430337210 0.636744640 0.726913770 0.431632590 0.629869940 0.423302990 0.425228000 0.564927530 0.322187000 0.354854690 0.559848430 0.367996890 0.550136640 0.287710810 0.521708080 0.196309180 0.315034000 0.509228880 0.365081980 0.199082000 0.560276790 0.160742630 0.139196390 0.595217420 0.282011790 0.596278880 0.584969790 0.321121130 0.619499910 0.501132120 0.452795050 0.632399910 0.715825440 0.321290860 0.684255340 0.768254990 0.447379650 0.400065850 0.474329830 0.412602490 0.351755590 0.458577970 0.580493670 0.468318470 0.555368560 0.362701080 0.584379020 0.371331030 0.443025190 0.595198710 0.386841500 0.636336690 0.599772730 0.259255310 0.317061550 0.209631560 0.497130490 0.394451460 0.229120480 0.576608200 0.360128350 0.262255300 0.541966420 0.165570010 0.268041790 0.372545570 0.352974370 0.304920370 0.376478700 0.260433480 0.246428990 0.378498440 0.242477890 0.116489140 0.460754200 0.187196360 0.127454550 0.436809800 0.299463640 0.165388320 0.414702950 0.213654270 0.180510590 0.583186970 0.117511350 0.110810880 0.582920820 0.308058840 0.382885860 0.557891070 0.280414280 0.365563180 0.596703220 0.431278240 0.479764270 0.422927100 0.422280690 0.457757660 0.453802260 0.270946530 0.349575330 0.371719450 0.454476850 0.420488720 0.386691710 0.533689470 0.320155340 0.475187500 0.569033500 0.367851650 0.489152680 0.624230330 0.497831990 0.566765690 0.330067390 0.472023740 0.576768850 0.423557250 0.634841270 0.641463750 0.549244740 0.674043280 0.621835600 0.464300580 0.609127370 0.626421760 0.297666760 0.545117630 0.574149660 0.559297780 0.532878490 0.541742940 0.456770010 0.529958010 0.630851700 0.469285930 0.588263870 0.827593640 0.447104780 0.591064420 0.782717430 0.549455250 0.556947750 0.753100810 0.461369640 0.640297470 0.753299240 0.283351010 0.684571280 0.803224010 0.492105470 0.641290060 0.418641650 0.328482280 0.669008170 0.403383280 0.480051690 0.523198050 0.290297200 0.387706830 0.556727880 0.364999870 0.275607520 0.522738550 0.417571420 0.557176290 0.542539850 0.298604000 0.561589430 0.601497390 0.435228290 0.651722260 0.622000860 0.357860030 0.649970430 0.624557500 0.270654980 0.273046740 0.609425690 0.221565530 0.358663550 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) 0.22125551 0.52575322 0.33598628 0.27321131 0.39556387 0.28717394 0.14299710 0.45452458 0.23725539 0.64045602 0.64092876 0.47662123 0.54820833 0.58536399 0.48787747 0.58905458 0.77712615 0.47650837 0.27519201 0.48879270 0.29427438 0.17460718 0.53419735 0.25498834 0.36651106 0.53822883 0.36989672 0.45344767 0.47175604 0.36694304 0.38071810 0.42051219 0.49527739 0.60263630 0.57741807 0.43033721 0.63674464 0.72691377 0.43163259 0.62986994 0.42330299 0.42522800 0.56492753 0.32218700 0.35485469 0.55984843 0.36799689 0.55013664 0.28771081 0.52170808 0.19630918 0.31503400 0.50922888 0.36508198 0.19908200 0.56027679 0.16074263 0.13919639 0.59521742 0.28201179 0.59627888 0.58496979 0.32112113 0.61949991 0.50113212 0.45279505 0.63239991 0.71582544 0.32129086 0.68425534 0.76825499 0.44737965 0.40006585 0.47432983 0.41260249 0.35175559 0.45857797 0.58049367 0.46831847 0.55536856 0.36270108 0.58437902 0.37133103 0.44302519 0.59519871 0.38684150 0.63633669 0.59977273 0.25925531 0.31706155 0.20963156 0.49713049 0.39445146 0.22912048 0.57660820 0.36012835 0.26225530 0.54196642 0.16557001 0.26804179 0.37254557 0.35297437 0.30492037 0.37647870 0.26043348 0.24642899 0.37849844 0.24247789 0.11648914 0.46075420 0.18719636 0.12745455 0.43680980 0.29946364 0.16538832 0.41470295 0.21365427 0.18051059 0.58318697 0.11751135 0.11081088 0.58292082 0.30805884 0.38288586 0.55789107 0.28041428 0.36556318 0.59670322 0.43127824 0.47976427 0.42292710 0.42228069 0.45775766 0.45380226 0.27094653 0.34957533 0.37171945 0.45447685 0.42048872 0.38669171 0.53368947 0.32015534 0.47518750 0.56903350 0.36785165 0.48915268 0.62423033 0.49783199 0.56676569 0.33006739 0.47202374 0.57676885 0.42355725 0.63484127 0.64146375 0.54924474 0.67404328 0.62183560 0.46430058 0.60912737 0.62642176 0.29766676 0.54511763 0.57414966 0.55929778 0.53287849 0.54174294 0.45677001 0.52995801 0.63085170 0.46928593 0.58826387 0.82759364 0.44710478 0.59106442 0.78271743 0.54945525 0.55694775 0.75310081 0.46136964 0.64029747 0.75329924 0.28335101 0.68457128 0.80322401 0.49210547 0.64129006 0.41864165 0.32848228 0.66900817 0.40338328 0.48005169 0.52319805 0.29029720 0.38770683 0.55672788 0.36499987 0.27560752 0.52273855 0.41757142 0.55717629 0.54253985 0.29860400 0.56158943 0.60149739 0.43522829 0.65172226 0.62200086 0.35786003 0.64997043 0.62455750 0.27065498 0.27304674 0.60942569 0.22156553 0.35866355 position of ions in cartesian coordinates (Angst): 6.63766530 10.51506440 5.03979420 8.19633930 7.91127740 4.30760910 4.28991300 9.09049160 3.55883085 19.21368060 12.81857520 7.14931845 16.44624990 11.70727980 7.31816205 17.67163740 15.54252300 7.14762555 8.25576030 9.77585400 4.41411570 5.23821540 10.68394700 3.82482510 10.99533180 10.76457660 5.54845080 13.60343010 9.43512080 5.50414560 11.42154300 8.41024380 7.42916085 18.07908900 11.54836140 6.45505815 19.10233920 14.53827540 6.47448885 18.89609820 8.46605980 6.37842000 16.94782590 6.44374000 5.32282035 16.79545290 7.35993780 8.25204960 8.63132430 10.43416160 2.94463770 9.45102000 10.18457760 5.47622970 5.97246000 11.20553580 2.41113945 4.17589170 11.90434840 4.23017685 17.88836640 11.69939580 4.81681695 18.58499730 10.02264240 6.79192575 18.97199730 14.31650880 4.81936290 20.52766020 15.36509980 6.71069475 12.00197550 9.48659660 6.18903735 10.55266770 9.17155940 8.70740505 14.04955410 11.10737120 5.44051620 17.53137060 7.42662060 6.64537785 17.85596130 7.73683000 9.54505035 17.99318190 5.18510620 4.75592325 6.28894680 9.94260980 5.91677190 6.87361440 11.53216400 5.40192525 7.86765900 10.83932840 2.48355015 8.04125370 7.45091140 5.29461555 9.14761110 7.52957400 3.90650220 7.39286970 7.56996880 3.63716835 3.49467420 9.21508400 2.80794540 3.82363650 8.73619600 4.49195460 4.96164960 8.29405900 3.20481405 5.41531770 11.66373940 1.76267025 3.32432640 11.65841640 4.62088260 11.48657580 11.15782140 4.20621420 10.96689540 11.93406440 6.46917360 14.39292810 8.45854200 6.33421035 13.73272980 9.07604520 4.06419795 10.48725990 7.43438900 6.81715275 12.61466160 7.73383420 8.00534205 9.60466020 9.50375000 8.53550250 11.03554950 9.78305360 9.36345495 14.93495970 11.33531380 4.95101085 14.16071220 11.53537700 6.35335875 19.04523810 12.82927500 8.23867110 20.22129840 12.43671200 6.96450870 18.27382110 12.52843520 4.46500140 16.35352890 11.48299320 8.38946670 15.98635470 10.83485880 6.85155015 15.89874030 12.61703400 7.03928895 17.64791610 16.55187280 6.70657170 17.73193260 15.65434860 8.24182875 16.70843250 15.06201620 6.92054460 19.20892410 15.06598480 4.25026515 20.53713840 16.06448020 7.38158205 19.23870180 8.37283300 4.92723420 20.07024510 8.06766560 7.20077535 15.69594150 5.80594400 5.81560245 16.70183640 7.29999740 4.13411280 15.68215650 8.35142840 8.35764435 16.27619550 5.97208000 8.42384145 18.04492170 8.70456580 9.77583390 18.66002580 7.15720060 9.74955645 18.73672500 5.41309960 4.09570110 18.28277070 4.43131060 5.37995325 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2385 Maximum index for augmentation-charges 1436 (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) : 0.1452675E+04 (-0.4426038E+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 = 15337.69250946 -Hartree energ DENC = -20850.26414199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61689597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02290497 eigenvalues EBANDS = -1105.19721436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.67509629 eV energy without entropy = 1452.69800126 energy(sigma->0) = 1452.68273128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222905E+04 (-0.1147384E+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 = 15337.69250946 -Hartree energ DENC = -20850.26414199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61689597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05611980 eigenvalues EBANDS = -2328.18086732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.77046810 eV energy without entropy = 229.71434831 energy(sigma->0) = 229.75176151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903674E+03 (-0.5868562E+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 = 15337.69250946 -Hartree energ DENC = -20850.26414199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61689597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02446624 eigenvalues EBANDS = -2918.51656627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.59688441 eV energy without entropy = -360.62135065 energy(sigma->0) = -360.60503982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7218897E+02 (-0.7190914E+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 = 15337.69250946 -Hartree energ DENC = -20850.26414199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61689597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03673619 eigenvalues EBANDS = -2990.71780208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.78585027 eV energy without entropy = -432.82258645 energy(sigma->0) = -432.79809566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1644669E+01 (-0.1641896E+01) number of electron 184.0000036 magnetization augmentation part 8.2765437 magnetization Broyden mixing: rms(total) = 0.42724E+01 rms(broyden)= 0.42699E+01 rms(prec ) = 0.44319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -20850.26414199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61689597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03721268 eigenvalues EBANDS = -2992.36294761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.43051931 eV energy without entropy = -434.46773199 energy(sigma->0) = -434.44292354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587108E+02 (-0.1477038E+02) number of electron 184.0000030 magnetization augmentation part 6.3842103 magnetization Broyden mixing: rms(total) = 0.20866E+01 rms(broyden)= 0.20858E+01 rms(prec ) = 0.21247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21278.42339930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.83632029 PAW double counting = 10159.86765640 -10014.38408025 entropy T*S EENTRO = 0.03122398 eigenvalues EBANDS = -2538.42137461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.55943843 eV energy without entropy = -388.59066241 energy(sigma->0) = -388.56984642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3470497E+01 (-0.1305680E+01) number of electron 184.0000030 magnetization augmentation part 6.0948248 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 1.2923 1.2923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21421.79696095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.01908802 PAW double counting = 15119.95167883 -14975.20115755 entropy T*S EENTRO = 0.01482420 eigenvalues EBANDS = -2399.01062857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.08894098 eV energy without entropy = -385.10376518 energy(sigma->0) = -385.09388238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461747E+01 (-0.1837021E+00) number of electron 184.0000029 magnetization augmentation part 6.1888572 magnetization Broyden mixing: rms(total) = 0.42236E+00 rms(broyden)= 0.42232E+00 rms(prec ) = 0.44126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 2.3021 1.0806 1.0806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21496.26161407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.99597460 PAW double counting = 17384.67013055 -17240.13493106 entropy T*S EENTRO = 0.03665799 eigenvalues EBANDS = -2326.86762716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62719411 eV energy without entropy = -383.66385209 energy(sigma->0) = -383.63941344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5502031E+00 (-0.7812211E-01) number of electron 184.0000029 magnetization augmentation part 6.1616360 magnetization Broyden mixing: rms(total) = 0.10155E+00 rms(broyden)= 0.10141E+00 rms(prec ) = 0.12240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.3164 1.0261 1.0261 0.9849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21582.14271295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19827561 PAW double counting = 19098.35822852 -18954.13330173 entropy T*S EENTRO = 0.03553702 eigenvalues EBANDS = -2244.32723254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07699102 eV energy without entropy = -383.11252804 energy(sigma->0) = -383.08883669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5894091E-01 (-0.1839361E-01) number of electron 184.0000029 magnetization augmentation part 6.1530112 magnetization Broyden mixing: rms(total) = 0.87237E-01 rms(broyden)= 0.87137E-01 rms(prec ) = 0.10326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.2861 1.2409 0.9774 0.9774 0.6039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21600.37429697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65019032 PAW double counting = 19146.85402744 -19002.59769650 entropy T*S EENTRO = 0.04359170 eigenvalues EBANDS = -2226.52808115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01805010 eV energy without entropy = -383.06164180 energy(sigma->0) = -383.03258067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1988135E-01 (-0.9043356E-02) number of electron 184.0000029 magnetization augmentation part 6.1477289 magnetization Broyden mixing: rms(total) = 0.62815E-01 rms(broyden)= 0.62737E-01 rms(prec ) = 0.79568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 2.1595 1.7445 1.0774 1.0774 0.5948 0.5948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21610.48402519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81405770 PAW double counting = 19142.46579648 -18998.17064373 entropy T*S EENTRO = 0.04143410 eigenvalues EBANDS = -2216.59900316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99816876 eV energy without entropy = -383.03960285 energy(sigma->0) = -383.01198012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2567414E-01 (-0.1762401E-02) number of electron 184.0000029 magnetization augmentation part 6.1496423 magnetization Broyden mixing: rms(total) = 0.44948E-01 rms(broyden)= 0.44872E-01 rms(prec ) = 0.60399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 2.4554 2.4554 1.1380 1.1380 0.9911 0.5134 0.5134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21626.71272509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06672795 PAW double counting = 19131.13916721 -18986.78929680 entropy T*S EENTRO = 0.04471932 eigenvalues EBANDS = -2200.65530227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97249462 eV energy without entropy = -383.01721394 energy(sigma->0) = -382.98740106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1063634E-01 (-0.1484630E-01) number of electron 184.0000029 magnetization augmentation part 6.1462276 magnetization Broyden mixing: rms(total) = 0.81848E-01 rms(broyden)= 0.81639E-01 rms(prec ) = 0.93672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 2.5779 2.5779 1.0951 1.0951 0.9001 0.6308 0.6308 0.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21650.14016876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45883757 PAW double counting = 19136.48904908 -18992.08644306 entropy T*S EENTRO = 0.04645582 eigenvalues EBANDS = -2177.66380399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96185828 eV energy without entropy = -383.00831410 energy(sigma->0) = -382.97734355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1068277E-01 (-0.5294026E-02) number of electron 184.0000029 magnetization augmentation part 6.1466738 magnetization Broyden mixing: rms(total) = 0.37335E-01 rms(broyden)= 0.37207E-01 rms(prec ) = 0.44847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1839 2.6514 2.6514 1.1013 1.1013 0.9826 0.6778 0.5436 0.5436 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21657.55339856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56614431 PAW double counting = 19130.23289979 -18985.82389617 entropy T*S EENTRO = 0.04485346 eigenvalues EBANDS = -2170.35199340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95117551 eV energy without entropy = -382.99602897 energy(sigma->0) = -382.96612666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4153751E-02 (-0.9306357E-03) number of electron 184.0000029 magnetization augmentation part 6.1438210 magnetization Broyden mixing: rms(total) = 0.18085E-01 rms(broyden)= 0.17914E-01 rms(prec ) = 0.25296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 3.2123 2.5560 1.1725 1.1725 1.0979 0.8616 0.6548 0.5915 0.5915 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21665.04043754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63815206 PAW double counting = 19109.47189528 -18965.05507695 entropy T*S EENTRO = 0.04492105 eigenvalues EBANDS = -2162.94899822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95532926 eV energy without entropy = -383.00025031 energy(sigma->0) = -382.97030295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8092165E-02 (-0.4789252E-03) number of electron 184.0000029 magnetization augmentation part 6.1430250 magnetization Broyden mixing: rms(total) = 0.22143E-01 rms(broyden)= 0.22123E-01 rms(prec ) = 0.26182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 3.9134 2.5209 2.0681 1.0605 1.0605 1.0379 0.7197 0.7197 0.5846 0.5846 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21675.96079226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73762025 PAW double counting = 19085.98806747 -18941.55962455 entropy T*S EENTRO = 0.04510129 eigenvalues EBANDS = -2152.14800869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96342143 eV energy without entropy = -383.00852272 energy(sigma->0) = -382.97845519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1084069E-01 (-0.4163553E-03) number of electron 184.0000028 magnetization augmentation part 6.1423672 magnetization Broyden mixing: rms(total) = 0.20612E-01 rms(broyden)= 0.20610E-01 rms(prec ) = 0.23150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 4.8509 2.4034 2.3610 1.2800 1.0449 1.0449 0.9216 0.9216 0.5948 0.5948 0.6523 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21685.32944982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80503556 PAW double counting = 19075.75075652 -18931.32120575 entropy T*S EENTRO = 0.04520010 eigenvalues EBANDS = -2142.85881378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97426211 eV energy without entropy = -383.01946222 energy(sigma->0) = -382.98932882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9308208E-02 (-0.4010623E-03) number of electron 184.0000029 magnetization augmentation part 6.1433919 magnetization Broyden mixing: rms(total) = 0.64332E-02 rms(broyden)= 0.63261E-02 rms(prec ) = 0.77909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 5.1583 2.4950 2.4950 1.1600 1.1600 1.1381 1.1381 1.0101 0.5995 0.5995 0.6368 0.6368 0.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21690.38348965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82453983 PAW double counting = 19075.37785595 -18930.94584515 entropy T*S EENTRO = 0.04518656 eigenvalues EBANDS = -2137.83603292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98357032 eV energy without entropy = -383.02875688 energy(sigma->0) = -382.99863251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7474143E-02 (-0.1054106E-03) number of electron 184.0000029 magnetization augmentation part 6.1433448 magnetization Broyden mixing: rms(total) = 0.10522E-01 rms(broyden)= 0.10511E-01 rms(prec ) = 0.11809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 5.3968 2.5529 2.5529 1.3135 1.3135 1.1090 0.9962 0.9962 0.7687 0.7687 0.5987 0.5987 0.6231 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21692.09491979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82408257 PAW double counting = 19081.73223504 -18937.30125070 entropy T*S EENTRO = 0.04533094 eigenvalues EBANDS = -2136.13073757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99104447 eV energy without entropy = -383.03637540 energy(sigma->0) = -383.00615478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4061845E-02 (-0.3834606E-04) number of electron 184.0000029 magnetization augmentation part 6.1434044 magnetization Broyden mixing: rms(total) = 0.49675E-02 rms(broyden)= 0.49564E-02 rms(prec ) = 0.57270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 6.1980 2.8014 2.4389 1.7699 1.3866 1.0078 1.0078 0.9893 0.9893 0.5971 0.5971 0.7704 0.7704 0.6936 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21692.96904350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81901898 PAW double counting = 19085.76072246 -18941.32850150 entropy T*S EENTRO = 0.04518528 eigenvalues EBANDS = -2135.25670309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99510631 eV energy without entropy = -383.04029159 energy(sigma->0) = -383.01016807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5430417E-02 (-0.3703487E-04) number of electron 184.0000029 magnetization augmentation part 6.1432812 magnetization Broyden mixing: rms(total) = 0.31460E-02 rms(broyden)= 0.31361E-02 rms(prec ) = 0.36004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 6.7366 3.0880 2.3183 1.7826 1.3343 1.3343 1.1113 1.1113 0.9446 0.9446 0.5980 0.5980 0.7102 0.7102 0.7200 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.01457984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81138616 PAW double counting = 19088.92592118 -18944.49227659 entropy T*S EENTRO = 0.04523053 eigenvalues EBANDS = -2134.21043321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00053673 eV energy without entropy = -383.04576725 energy(sigma->0) = -383.01561357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2263373E-02 (-0.9010100E-05) number of electron 184.0000029 magnetization augmentation part 6.1430874 magnetization Broyden mixing: rms(total) = 0.19210E-02 rms(broyden)= 0.19196E-02 rms(prec ) = 0.22878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 6.9892 3.2834 2.2445 2.0246 2.0246 1.2572 1.0244 1.0244 1.0477 1.0477 0.5980 0.5980 0.7364 0.7364 0.7515 0.7023 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.36963251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80839104 PAW double counting = 19088.78075621 -18944.34712401 entropy T*S EENTRO = 0.04536645 eigenvalues EBANDS = -2133.85477234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00280010 eV energy without entropy = -383.04816655 energy(sigma->0) = -383.01792225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2151043E-02 (-0.1161902E-04) number of electron 184.0000029 magnetization augmentation part 6.1429992 magnetization Broyden mixing: rms(total) = 0.14033E-02 rms(broyden)= 0.13989E-02 rms(prec ) = 0.16915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6090 7.3410 4.0496 2.3663 2.3663 1.5172 1.5172 1.0001 1.0001 1.1103 1.0769 1.0769 0.5978 0.5978 0.7381 0.7381 0.7805 0.7006 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.55394560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80401316 PAW double counting = 19088.57745472 -18944.14396477 entropy T*S EENTRO = 0.04558969 eigenvalues EBANDS = -2133.66831340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00495114 eV energy without entropy = -383.05054083 energy(sigma->0) = -383.02014771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1353818E-02 (-0.7655992E-05) number of electron 184.0000029 magnetization augmentation part 6.1429891 magnetization Broyden mixing: rms(total) = 0.14688E-02 rms(broyden)= 0.14642E-02 rms(prec ) = 0.16623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5616 7.4155 3.9239 2.3104 2.3104 1.6918 1.6918 0.9856 0.9856 1.0861 1.0861 1.0721 0.8662 0.5982 0.5982 0.3874 0.7124 0.7124 0.6614 0.5753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.73397267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80265698 PAW double counting = 19090.47843218 -18946.04529482 entropy T*S EENTRO = 0.04584665 eigenvalues EBANDS = -2133.48818833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00630496 eV energy without entropy = -383.05215161 energy(sigma->0) = -383.02158718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2100019E-03 (-0.1369933E-05) number of electron 184.0000029 magnetization augmentation part 6.1430098 magnetization Broyden mixing: rms(total) = 0.12107E-02 rms(broyden)= 0.12101E-02 rms(prec ) = 0.14147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 7.4250 3.9119 2.2751 2.2751 1.7298 1.7298 0.9815 0.9815 1.0768 1.0768 1.0622 0.9133 0.5984 0.5984 0.7016 0.7016 0.6689 0.3874 0.5041 0.5041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.75372856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80234303 PAW double counting = 19089.47011740 -18945.03692338 entropy T*S EENTRO = 0.04603036 eigenvalues EBANDS = -2133.46856886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00651496 eV energy without entropy = -383.05254533 energy(sigma->0) = -383.02185842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1868817E-03 (-0.4301305E-06) number of electron 184.0000029 magnetization augmentation part 6.1430165 magnetization Broyden mixing: rms(total) = 0.10928E-02 rms(broyden)= 0.10920E-02 rms(prec ) = 0.13132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 7.4495 3.9145 2.2539 2.2539 1.7789 1.7789 0.9265 1.0000 1.0000 1.0746 1.0746 1.0793 0.3874 0.8789 0.5975 0.5975 0.6809 0.7161 0.7161 0.7082 0.7082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.76258864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80233424 PAW double counting = 19089.05533111 -18944.62216246 entropy T*S EENTRO = 0.04619595 eigenvalues EBANDS = -2133.46002710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00670185 eV energy without entropy = -383.05289779 energy(sigma->0) = -383.02210050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) : 0.3133497E-04 (-0.1634409E-06) number of electron 184.0000029 magnetization augmentation part 6.1430134 magnetization Broyden mixing: rms(total) = 0.10154E-02 rms(broyden)= 0.10153E-02 rms(prec ) = 0.12161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 7.4507 3.9564 2.2488 2.2488 1.3396 1.7772 1.7772 1.0444 1.0444 1.0440 1.0440 0.9511 0.9511 0.8244 0.8244 0.5978 0.5978 0.3874 0.7301 0.7301 0.6495 0.6495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.76338281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80221276 PAW double counting = 19088.94850211 -18944.51531927 entropy T*S EENTRO = 0.04607651 eigenvalues EBANDS = -2133.45897488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00667051 eV energy without entropy = -383.05274702 energy(sigma->0) = -383.02202935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8088245E-04 (-0.2549365E-06) number of electron 184.0000029 magnetization augmentation part 6.1429983 magnetization Broyden mixing: rms(total) = 0.10992E-02 rms(broyden)= 0.10989E-02 rms(prec ) = 0.13056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6214 7.7894 4.4686 2.3585 2.4557 2.4557 1.9366 1.9366 1.2565 1.2565 1.1342 1.0878 1.0878 0.9334 0.9334 0.3874 0.5978 0.5978 0.7886 0.7886 0.8561 0.7467 0.7467 0.6923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.77608334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80236645 PAW double counting = 19088.99364425 -18944.56052733 entropy T*S EENTRO = 0.04601218 eigenvalues EBANDS = -2133.44637866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00675139 eV energy without entropy = -383.05276358 energy(sigma->0) = -383.02208879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4814626E-03 (-0.3736380E-05) number of electron 184.0000029 magnetization augmentation part 6.1429752 magnetization Broyden mixing: rms(total) = 0.89481E-03 rms(broyden)= 0.89246E-03 rms(prec ) = 0.99452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6312 8.0863 4.7768 2.7087 2.5670 2.5670 1.7519 1.7519 1.2090 1.2090 1.2123 1.0458 1.0458 1.0689 1.0689 0.3874 0.5978 0.5978 0.8407 0.8407 0.8052 0.8052 0.7785 0.7134 0.7134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.83621123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80151129 PAW double counting = 19088.63795945 -18944.20473865 entropy T*S EENTRO = 0.04556826 eigenvalues EBANDS = -2133.38553702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00723286 eV energy without entropy = -383.05280111 energy(sigma->0) = -383.02242227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1248321E-03 (-0.1995747E-05) number of electron 184.0000029 magnetization augmentation part 6.1429857 magnetization Broyden mixing: rms(total) = 0.87387E-03 rms(broyden)= 0.87229E-03 rms(prec ) = 0.93036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5914 8.0961 4.8110 2.8569 2.5845 2.5845 1.6716 1.6716 1.2447 1.2447 1.2740 1.0879 1.0879 1.0453 1.0453 0.8665 0.8665 0.5978 0.5978 0.8062 0.8062 0.7286 0.7286 0.7160 0.3874 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.85322628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80111591 PAW double counting = 19088.44250577 -18944.00917123 entropy T*S EENTRO = 0.04531161 eigenvalues EBANDS = -2133.36810853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00735769 eV energy without entropy = -383.05266930 energy(sigma->0) = -383.02246156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6721153E-05 (-0.3270769E-06) number of electron 184.0000029 magnetization augmentation part 6.1429857 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15337.69250946 -Hartree energ DENC = -21694.85342913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80104711 PAW double counting = 19088.44445011 -18944.01109041 entropy T*S EENTRO = 0.04522293 eigenvalues EBANDS = -2133.36778008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00736441 eV energy without entropy = -383.05258734 energy(sigma->0) = -383.02243872 -------------------------------------------------------------------------------------------------------- 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 -57.5268 2 -57.3604 3 -57.9288 4 -57.6447 5 -57.4670 6 -58.0614 7 -92.9848 8 -93.4748 9 -92.9347 10 -92.6951 11 -92.6875 12 -93.1855 13 -93.6229 14 -93.1786 15 -92.7914 16 -92.8482 17 -79.2933 18 -79.6040 19 -80.3837 20 -80.1988 21 -79.7221 22 -79.9166 23 -80.5569 24 -80.3144 25 -71.9073 26 -72.1998 27 -72.0569 28 -71.9598 29 -72.3275 30 -72.2713 31 -41.6473 32 -41.5500 33 -43.3495 34 -41.1592 35 -41.1127 36 -41.2202 37 -41.7283 38 -41.7619 39 -41.6943 40 -44.7114 41 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0.807E-04 0.306E-04 0.309E+02 -.394E+00 -.320E+02 -.331E+02 0.237E+01 0.323E+02 0.232E+01 -.201E+01 -.209E+00 -.626E-03 0.139E-03 -.320E-03 0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.111E+01 0.286E+01 -.376E+00 -.383E-03 -.343E-04 -.540E-03 -.307E+02 -.575E+02 -.571E+02 0.320E+02 0.647E+02 0.589E+02 -.129E+01 -.697E+01 -.174E+01 0.552E-03 0.381E-02 0.670E-03 -.781E+02 0.583E+02 -.462E+02 0.840E+02 -.627E+02 0.478E+02 -.575E+01 0.422E+01 -.156E+01 0.293E-02 -.200E-02 0.470E-03 -.717E+02 0.121E+02 0.649E+02 0.768E+02 -.106E+02 -.695E+02 -.512E+01 -.156E+01 0.470E+01 -.865E-03 0.449E-04 0.598E-03 -.365E+02 0.838E+02 -.327E+02 0.384E+02 -.890E+02 0.369E+02 -.194E+01 0.531E+01 -.429E+01 -.485E-03 0.894E-03 -.557E-03 ----------------------------------------------------------------------------------------------- 0.327E+02 -.524E+02 -.338E+02 0.270E-12 -.199E-12 -.568E-12 -.327E+02 0.523E+02 0.339E+02 -.532E-02 -.170E-01 -.902E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63767 10.51506 5.03979 -0.011897 0.007512 0.007407 8.19634 7.91128 4.30761 -0.001398 0.001369 0.005134 4.28991 9.09049 3.55883 0.008471 0.006014 -0.000359 19.21368 12.81858 7.14932 0.310128 0.097588 0.019634 16.44625 11.70728 7.31816 -0.033113 -0.468279 -0.141414 17.67164 15.54252 7.14763 0.002257 -0.000122 -0.007794 8.25576 9.77585 4.41412 -0.009357 -0.018456 -0.034154 5.23822 10.68395 3.82483 -0.005375 0.016829 -0.005582 10.99533 10.76458 5.54845 -0.090589 -0.077173 0.004585 13.60343 9.43512 5.50415 -0.093866 0.112622 -0.134491 11.42154 8.41024 7.42916 -0.068536 -0.039839 0.053216 18.07909 11.54836 6.45506 -0.431767 -0.015686 0.410042 19.10234 14.53828 6.47449 0.081083 0.101747 0.005394 18.89610 8.46606 6.37842 -0.028520 -0.101463 -0.069622 16.94783 6.44374 5.32282 0.009010 -0.161925 -0.078099 16.79545 7.35994 8.25205 -0.153743 -0.019287 -0.269936 8.63132 10.43416 2.94464 0.008383 -0.014820 -0.006148 9.45102 10.18458 5.47623 -0.085813 0.046410 0.025451 5.97246 11.20554 2.41114 -0.003252 -0.004757 0.021853 4.17589 11.90435 4.23018 0.010476 0.008188 0.000542 17.88837 11.69940 4.81682 -0.000973 -0.059711 0.128039 18.58500 10.02264 6.79193 0.172824 0.099699 0.010022 18.97200 14.31651 4.81936 0.018383 0.004852 -0.023430 20.52766 15.36510 6.71069 0.044012 0.104400 -0.001707 12.00198 9.48660 6.18904 0.257839 0.013086 -0.327717 10.55267 9.17156 8.70741 -0.065762 0.046176 0.067027 14.04955 11.10737 5.44052 0.834887 0.170768 -0.198532 17.53137 7.42662 6.64538 0.070015 0.121341 0.286310 17.85596 7.73683 9.54505 -0.036214 -0.025728 0.026441 17.99318 5.18511 4.75592 0.060792 0.001714 0.026431 6.28895 9.94261 5.91677 -0.000338 0.005911 -0.001854 6.87361 11.53216 5.40193 -0.002235 -0.012898 -0.006963 7.86766 10.83933 2.48355 -0.013370 0.004084 -0.008843 8.04125 7.45091 5.29462 -0.005392 -0.006936 0.009681 9.14761 7.52957 3.90650 -0.001430 0.002283 -0.000976 7.39287 7.56997 3.63717 -0.002581 0.001370 -0.002494 3.49467 9.21508 2.80795 -0.002154 0.001978 -0.001406 3.82364 8.73620 4.49195 0.001067 0.007093 -0.005440 4.96165 8.29406 3.20481 -0.003965 -0.008382 -0.001850 5.41532 11.66374 1.76267 -0.012039 0.008325 -0.007633 3.32433 11.65842 4.62088 -0.012402 -0.016847 0.008177 11.48658 11.15782 4.20621 -0.057553 -0.011641 -0.077674 10.96690 11.93406 6.46917 0.006941 0.053740 0.032963 14.39293 8.45854 6.33421 -0.031692 0.145846 -0.107984 13.73273 9.07605 4.06420 -0.174056 -0.327331 -0.056098 10.48726 7.43439 6.81715 -0.108308 -0.141535 0.019188 12.61466 7.73383 8.00534 0.021107 -0.027647 0.033769 9.60466 9.50375 8.53550 0.057905 -0.013747 0.028995 11.03555 9.78305 9.36345 -0.039046 -0.020341 -0.021796 14.93496 11.33531 4.95101 -0.578919 -0.178925 -0.091596 14.16071 11.53538 6.35336 -0.228281 0.195662 0.312336 19.04524 12.82927 8.23867 0.094156 0.004258 -0.001724 20.22130 12.43671 6.96451 0.482435 0.127990 0.059006 18.27382 12.52844 4.46500 -0.031439 0.086594 -0.048969 16.35353 11.48299 8.38947 0.385993 0.338524 0.075408 15.98635 10.83486 6.85155 -0.659212 -0.114764 -0.110663 15.89874 12.61703 7.03929 -0.061332 -0.033592 0.112433 17.64792 16.55187 6.70657 0.013213 -0.023677 0.003070 17.73193 15.65435 8.24183 0.009273 -0.002689 -0.006469 16.70843 15.06202 6.92054 -0.003455 -0.010276 -0.004272 19.20892 15.06598 4.25027 -0.006710 -0.006203 -0.012317 20.53714 16.06448 7.38158 0.007342 0.012349 -0.012590 19.23870 8.37283 4.92723 0.017218 -0.020155 -0.018357 20.07025 8.06767 7.20078 0.043383 -0.049378 0.030229 15.69594 5.80594 5.81560 -0.026125 -0.018903 0.012273 16.70184 7.30000 4.13411 -0.012443 0.046253 -0.065649 15.68216 8.35143 8.35764 0.063132 -0.037055 0.024067 16.27620 5.97208 8.42384 0.017088 0.001375 0.014039 18.04492 8.70457 9.77583 0.019925 0.166346 0.053785 18.66003 7.15720 9.74956 0.174879 -0.122516 0.057555 18.73673 5.41310 4.09570 -0.081077 -0.038053 0.075437 18.28277 4.43131 5.37995 -0.027885 0.080440 -0.087332 ----------------------------------------------------------------------------------- total drift: 0.063361 -0.039602 0.018275 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0073644094 eV energy without entropy= -383.0525873436 energy(sigma->0) = -383.02243872 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.675 1.515 0.014 2.203 5 0.674 1.521 0.018 2.213 6 0.671 1.504 0.017 2.192 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.317 1.947 9 0.679 0.963 0.267 1.909 10 0.682 0.987 0.236 1.906 11 0.680 0.991 0.241 1.912 12 0.667 0.980 0.350 1.997 13 0.672 0.963 0.321 1.956 14 0.674 0.969 0.277 1.919 15 0.679 0.984 0.238 1.901 16 0.680 0.980 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.947 0.010 4.202 22 1.234 2.983 0.004 4.221 23 1.242 2.953 0.010 4.205 24 1.245 2.945 0.010 4.201 25 0.974 2.201 0.006 3.181 26 0.963 2.234 0.014 3.211 27 0.980 2.208 0.016 3.204 28 0.974 2.195 0.006 3.175 29 0.962 2.247 0.014 3.223 30 0.964 2.228 0.014 3.206 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.157 0.004 0.000 0.160 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.161 0.002 0.000 0.163 54 0.148 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.164 0.002 0.000 0.167 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 0.163 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 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.153 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.84 3.06 92.05 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 685.799 User time (sec): 621.250 System time (sec): 64.548 Elapsed time (sec): 685.940 Maximum memory used (kb): 1295080. Average memory used (kb): N/A Minor page faults: 376520 Major page faults: 0 Voluntary context switches: 11554