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 10:59:28 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.558 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.603 0.775 0.497- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.64 25 1.75 10 0.441 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.614 0.574 0.453- 22 1.64 21 1.66 5 1.87 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.644 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.573 0.365 0.572- 67 1.50 68 1.50 29 1.71 28 1.77 17 0.274 0.521 0.172- 33 0.98 7 1.65 18 0.302 0.512 0.342- 9 1.64 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.64 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.470- 62 0.96 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.01 49 1.02 11 1.73 27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.77 29 0.609 0.385 0.657- 70 1.02 69 1.03 16 1.71 30 0.612 0.257 0.338- 71 1.01 72 1.02 15 1.73 31 0.197 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.240- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.151 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.562 0.260- 9 1.49 43 0.352 0.599 0.411- 9 1.49 44 0.466 0.424 0.399- 10 1.50 45 0.443 0.455 0.251- 10 1.49 46 0.336 0.374 0.433- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.01 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.308- 27 1.02 51 0.465 0.579 0.409- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.11 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.540 0.475- 5 1.10 57 0.542 0.628 0.491- 5 1.10 58 0.602 0.826 0.468- 6 1.10 59 0.605 0.781 0.570- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.514- 24 0.96 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.503- 14 1.49 65 0.536 0.289 0.411- 15 1.49 66 0.570 0.364 0.298- 15 1.49 67 0.535 0.414 0.579- 16 1.50 68 0.556 0.295 0.584- 16 1.50 69 0.614 0.434 0.674- 29 1.03 70 0.635 0.356 0.672- 29 1.02 71 0.637 0.268 0.294- 30 1.01 72 0.622 0.218 0.378- 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) 0.208258780 0.528111460 0.313656090 0.259503610 0.397236580 0.266417980 0.129532980 0.457254750 0.215258940 0.653750950 0.638630240 0.498374960 0.557588030 0.579782640 0.504613350 0.602623310 0.775105810 0.497457290 0.261769470 0.490309300 0.271880660 0.161420780 0.536633480 0.233132560 0.353203460 0.540794930 0.348840720 0.441472730 0.475098710 0.346367840 0.367581930 0.423077060 0.472881350 0.614040620 0.574446870 0.452670140 0.650715520 0.725162490 0.453208840 0.643524070 0.421592870 0.447832030 0.578067630 0.320322380 0.376772840 0.573082710 0.365323050 0.571677950 0.273909650 0.521093670 0.172446840 0.302005550 0.511929040 0.342228370 0.185646360 0.562913380 0.138801790 0.126259300 0.597589490 0.261854830 0.608705280 0.583001230 0.343255510 0.634135940 0.499869270 0.475220410 0.647211970 0.713258140 0.342832540 0.697875040 0.767462450 0.469577790 0.387774710 0.477510450 0.390184550 0.338129470 0.460503020 0.558255050 0.461849440 0.555792890 0.349152990 0.597907910 0.369459520 0.465033670 0.608556680 0.384652850 0.657442020 0.612422250 0.257146790 0.337559200 0.196567910 0.500082920 0.372553130 0.216135830 0.579027330 0.337288910 0.248967130 0.543664200 0.143392030 0.254029860 0.374019340 0.331979640 0.291098490 0.377865370 0.239507370 0.232682700 0.380784780 0.221276840 0.103140920 0.463973500 0.165032760 0.113690020 0.439996220 0.277389250 0.151480640 0.416832850 0.191841310 0.166934200 0.586063310 0.096069890 0.097757440 0.584566470 0.286658680 0.370020460 0.561530610 0.259673480 0.351825890 0.599035530 0.410797550 0.466451500 0.423950110 0.399422710 0.443222450 0.455427830 0.250516330 0.336238500 0.373851300 0.432523970 0.407106370 0.388830220 0.511945420 0.306661180 0.476804630 0.546555350 0.353841900 0.491816660 0.601808330 0.487161290 0.568819620 0.307569610 0.465484330 0.578947510 0.409183530 0.649346160 0.639965110 0.571391050 0.688054410 0.620711270 0.485955650 0.622294310 0.623990620 0.319278180 0.558166890 0.572116860 0.577207560 0.536789440 0.540427470 0.474779090 0.541905800 0.628266140 0.490831370 0.601611720 0.825613220 0.468387550 0.604883270 0.780709040 0.570355650 0.570488030 0.750873470 0.482957050 0.654118720 0.751042620 0.304297210 0.697935160 0.801954520 0.514439790 0.654655690 0.416229830 0.350750060 0.682602140 0.400901640 0.502511400 0.536341260 0.289052150 0.410509900 0.569915340 0.363698690 0.297520680 0.535144590 0.413579830 0.579457170 0.556413770 0.295305550 0.583885230 0.614202990 0.433726790 0.673762210 0.635361300 0.355548780 0.672033930 0.636774910 0.268209750 0.293663590 0.621646990 0.218424130 0.377958610 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) 0.20825878 0.52811146 0.31365609 0.25950361 0.39723658 0.26641798 0.12953298 0.45725475 0.21525894 0.65375095 0.63863024 0.49837496 0.55758803 0.57978264 0.50461335 0.60262331 0.77510581 0.49745729 0.26176947 0.49030930 0.27188066 0.16142078 0.53663348 0.23313256 0.35320346 0.54079493 0.34884072 0.44147273 0.47509871 0.34636784 0.36758193 0.42307706 0.47288135 0.61404062 0.57444687 0.45267014 0.65071552 0.72516249 0.45320884 0.64352407 0.42159287 0.44783203 0.57806763 0.32032238 0.37677284 0.57308271 0.36532305 0.57167795 0.27390965 0.52109367 0.17244684 0.30200555 0.51192904 0.34222837 0.18564636 0.56291338 0.13880179 0.12625930 0.59758949 0.26185483 0.60870528 0.58300123 0.34325551 0.63413594 0.49986927 0.47522041 0.64721197 0.71325814 0.34283254 0.69787504 0.76746245 0.46957779 0.38777471 0.47751045 0.39018455 0.33812947 0.46050302 0.55825505 0.46184944 0.55579289 0.34915299 0.59790791 0.36945952 0.46503367 0.60855668 0.38465285 0.65744202 0.61242225 0.25714679 0.33755920 0.19656791 0.50008292 0.37255313 0.21613583 0.57902733 0.33728891 0.24896713 0.54366420 0.14339203 0.25402986 0.37401934 0.33197964 0.29109849 0.37786537 0.23950737 0.23268270 0.38078478 0.22127684 0.10314092 0.46397350 0.16503276 0.11369002 0.43999622 0.27738925 0.15148064 0.41683285 0.19184131 0.16693420 0.58606331 0.09606989 0.09775744 0.58456647 0.28665868 0.37002046 0.56153061 0.25967348 0.35182589 0.59903553 0.41079755 0.46645150 0.42395011 0.39942271 0.44322245 0.45542783 0.25051633 0.33623850 0.37385130 0.43252397 0.40710637 0.38883022 0.51194542 0.30666118 0.47680463 0.54655535 0.35384190 0.49181666 0.60180833 0.48716129 0.56881962 0.30756961 0.46548433 0.57894751 0.40918353 0.64934616 0.63996511 0.57139105 0.68805441 0.62071127 0.48595565 0.62229431 0.62399062 0.31927818 0.55816689 0.57211686 0.57720756 0.53678944 0.54042747 0.47477909 0.54190580 0.62826614 0.49083137 0.60161172 0.82561322 0.46838755 0.60488327 0.78070904 0.57035565 0.57048803 0.75087347 0.48295705 0.65411872 0.75104262 0.30429721 0.69793516 0.80195452 0.51443979 0.65465569 0.41622983 0.35075006 0.68260214 0.40090164 0.50251140 0.53634126 0.28905215 0.41050990 0.56991534 0.36369869 0.29752068 0.53514459 0.41357983 0.57945717 0.55641377 0.29530555 0.58388523 0.61420299 0.43372679 0.67376221 0.63536130 0.35554878 0.67203393 0.63677491 0.26820975 0.29366359 0.62164699 0.21842413 0.37795861 position of ions in cartesian coordinates (Angst): 6.24776340 10.56222920 4.70484135 7.78510830 7.94473160 3.99626970 3.88598940 9.14509500 3.22888410 19.61252850 12.77260480 7.47562440 16.72764090 11.59565280 7.56920025 18.07869930 15.50211620 7.46185935 7.85308410 9.80618600 4.07820990 4.84262340 10.73266960 3.49698840 10.59610380 10.81589860 5.23261080 13.24418190 9.50197420 5.19551760 11.02745790 8.46154120 7.09322025 18.42121860 11.48893740 6.79005210 19.52146560 14.50324980 6.79813260 19.30572210 8.43185740 6.71748045 17.34202890 6.40644760 5.65159260 17.19248130 7.30646100 8.57516925 8.21728950 10.42187340 2.58670260 9.06016650 10.23858080 5.13342555 5.56939080 11.25826760 2.08202685 3.78777900 11.95178980 3.92782245 18.26115840 11.66002460 5.14883265 19.02407820 9.99738540 7.12830615 19.41635910 14.26516280 5.14248810 20.93625120 15.34924900 7.04366685 11.63324130 9.55020900 5.85276825 10.14388410 9.21006040 8.37382575 13.85548320 11.11585780 5.23729485 17.93723730 7.38919040 6.97550505 18.25670040 7.69305700 9.86163030 18.37266750 5.14293580 5.06338800 5.89703730 10.00165840 5.58829695 6.48407490 11.58054660 5.05933365 7.46901390 10.87328400 2.15088045 7.62089580 7.48038680 4.97969460 8.73295470 7.55730740 3.59261055 6.98048100 7.61569560 3.31915260 3.09422760 9.27947000 2.47549140 3.41070060 8.79992440 4.16083875 4.54441920 8.33665700 2.87761965 5.00802600 11.72126620 1.44104835 2.93272320 11.69132940 4.29988020 11.10061380 11.23061220 3.89510220 10.55477670 11.98071060 6.16196325 13.99354500 8.47900220 5.99134065 13.29667350 9.10855660 3.75774495 10.08715500 7.47702600 6.48785955 12.21319110 7.77660440 7.67918130 9.19983540 9.53609260 8.19833025 10.61525700 9.83633320 9.02712495 14.61483870 11.37639240 4.61354415 13.96452990 11.57895020 6.13775295 19.48038480 12.79930220 8.57086575 20.64163230 12.41422540 7.28933475 18.66882930 12.47981240 4.78917270 16.74500670 11.44233720 8.65811340 16.10368320 10.80854940 7.12168635 16.25717400 12.56532280 7.36247055 18.04835160 16.51226440 7.02581325 18.14649810 15.61418080 8.55533475 17.11464090 15.01746940 7.24435575 19.62356160 15.02085240 4.56445815 20.93805480 16.03909040 7.71659685 19.63967070 8.32459660 5.26125090 20.47806420 8.01803280 7.53767100 16.09023780 5.78104300 6.15764850 17.09746020 7.27397380 4.46281020 16.05433770 8.27159660 8.69185755 16.69241310 5.90611100 8.75827845 18.42608970 8.67453580 10.10643315 19.06083900 7.11097560 10.08050895 19.10324730 5.36419500 4.40495385 18.64940970 4.36848260 5.66937915 -------------------------------------------------------------------------------------------------------- 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 2384 Maximum index for augmentation-charges 1422 (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) : 0.1448494E+04 (-0.4419701E+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 = 14163.48849590 -Hartree energ DENC = -19681.53413821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80679832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00502911 eigenvalues EBANDS = -1103.11235184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.49372725 eV energy without entropy = 1448.49875636 energy(sigma->0) = 1448.49540362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224337E+04 (-0.1148306E+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 = 14163.48849590 -Hartree energ DENC = -19681.53413821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80679832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04837418 eigenvalues EBANDS = -2327.50298231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.15650007 eV energy without entropy = 224.10812589 energy(sigma->0) = 224.14037534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5868297E+03 (-0.5835528E+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 = 14163.48849590 -Hartree energ DENC = -19681.53413821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80679832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03254842 eigenvalues EBANDS = -2914.31684999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.67319337 eV energy without entropy = -362.70574179 energy(sigma->0) = -362.68404285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7076268E+02 (-0.7053317E+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 = 14163.48849590 -Hartree energ DENC = -19681.53413821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80679832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03841245 eigenvalues EBANDS = -2985.08539310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.43587245 eV energy without entropy = -433.47428490 energy(sigma->0) = -433.44867660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1595653E+01 (-0.1593048E+01) number of electron 183.9999908 magnetization augmentation part 8.2865426 magnetization Broyden mixing: rms(total) = 0.42617E+01 rms(broyden)= 0.42593E+01 rms(prec ) = 0.44219E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -19681.53413821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80679832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03870989 eigenvalues EBANDS = -2986.68134403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03152594 eV energy without entropy = -435.07023583 energy(sigma->0) = -435.04442924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596566E+02 (-0.1482065E+02) number of electron 183.9999927 magnetization augmentation part 6.3904459 magnetization Broyden mixing: rms(total) = 0.20806E+01 rms(broyden)= 0.20798E+01 rms(prec ) = 0.21191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20110.31260160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12158578 PAW double counting = 10124.05165646 -9978.56120598 entropy T*S EENTRO = 0.05223485 eigenvalues EBANDS = -2532.14774150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06587049 eV energy without entropy = -389.11810534 energy(sigma->0) = -389.08328211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463039E+01 (-0.1366326E+01) number of electron 183.9999929 magnetization augmentation part 6.0999450 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2857 1.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20253.15686015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32267953 PAW double counting = 15015.49538879 -14870.72478110 entropy T*S EENTRO = 0.03196578 eigenvalues EBANDS = -2393.30142568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60283134 eV energy without entropy = -385.63479712 energy(sigma->0) = -385.61348660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1465428E+01 (-0.2434081E+00) number of electron 183.9999929 magnetization augmentation part 6.1956006 magnetization Broyden mixing: rms(total) = 0.43812E+00 rms(broyden)= 0.43804E+00 rms(prec ) = 0.45759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.2541 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20326.48067651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31164595 PAW double counting = 17228.61685311 -17084.05660671 entropy T*S EENTRO = 0.03638304 eigenvalues EBANDS = -2322.29520373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13740334 eV energy without entropy = -384.17378638 energy(sigma->0) = -384.14953102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5427803E+00 (-0.1722781E+00) number of electron 183.9999928 magnetization augmentation part 6.1690118 magnetization Broyden mixing: rms(total) = 0.13351E+00 rms(broyden)= 0.13338E+00 rms(prec ) = 0.15156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 2.2862 1.1098 0.9308 0.9308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20408.06299931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44852988 PAW double counting = 18903.65381261 -18759.39742272 entropy T*S EENTRO = 0.01619202 eigenvalues EBANDS = -2243.98293700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59462303 eV energy without entropy = -383.61081505 energy(sigma->0) = -383.60002037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8473888E-01 (-0.1709516E-01) number of electron 183.9999928 magnetization augmentation part 6.1593934 magnetization Broyden mixing: rms(total) = 0.10212E+00 rms(broyden)= 0.10208E+00 rms(prec ) = 0.11936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 2.2513 1.2290 0.9153 1.0076 1.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20426.04702247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94117147 PAW double counting = 18987.00546717 -18842.72229834 entropy T*S EENTRO = 0.04051057 eigenvalues EBANDS = -2226.45791406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50988415 eV energy without entropy = -383.55039473 energy(sigma->0) = -383.52338768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2130711E-01 (-0.3879350E-01) number of electron 183.9999928 magnetization augmentation part 6.1595248 magnetization Broyden mixing: rms(total) = 0.76517E-01 rms(broyden)= 0.76366E-01 rms(prec ) = 0.91286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 2.2828 1.2752 0.9139 0.9139 0.8327 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20440.12001967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17940182 PAW double counting = 18984.95831690 -18840.62266325 entropy T*S EENTRO = 0.04228928 eigenvalues EBANDS = -2212.65610363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48857705 eV energy without entropy = -383.53086633 energy(sigma->0) = -383.50267347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2786924E-01 (-0.3361726E-02) number of electron 183.9999928 magnetization augmentation part 6.1565046 magnetization Broyden mixing: rms(total) = 0.64958E-01 rms(broyden)= 0.64930E-01 rms(prec ) = 0.79807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 2.2026 1.5187 1.0432 1.0432 0.8109 0.7949 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20448.74600301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38190599 PAW double counting = 19006.87995913 -18862.53127541 entropy T*S EENTRO = 0.05226021 eigenvalues EBANDS = -2204.22775623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46070781 eV energy without entropy = -383.51296802 energy(sigma->0) = -383.47812788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5901539E-02 (-0.3257866E-02) number of electron 183.9999929 magnetization augmentation part 6.1512772 magnetization Broyden mixing: rms(total) = 0.88211E-01 rms(broyden)= 0.87928E-01 rms(prec ) = 0.10262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1725 2.1803 2.1803 1.0867 1.0867 0.8413 0.8413 0.5815 0.5815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20458.89321512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54104240 PAW double counting = 18986.92337866 -18842.54520894 entropy T*S EENTRO = 0.05394620 eigenvalues EBANDS = -2194.26495097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45480627 eV energy without entropy = -383.50875248 energy(sigma->0) = -383.47278834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1664534E-01 (-0.1791534E-01) number of electron 183.9999928 magnetization augmentation part 6.1527189 magnetization Broyden mixing: rms(total) = 0.42279E-01 rms(broyden)= 0.41893E-01 rms(prec ) = 0.52913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 2.5242 2.5242 1.0857 1.0857 0.8119 0.8398 0.8398 0.5393 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20473.30184587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76693422 PAW double counting = 18972.93223427 -18828.51563130 entropy T*S EENTRO = 0.05183945 eigenvalues EBANDS = -2180.10189321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43816094 eV energy without entropy = -383.49000039 energy(sigma->0) = -383.45544076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2929568E-02 (-0.1032986E-02) number of electron 183.9999928 magnetization augmentation part 6.1506101 magnetization Broyden mixing: rms(total) = 0.25117E-01 rms(broyden)= 0.25084E-01 rms(prec ) = 0.32974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 2.7094 2.7094 1.0224 1.0224 1.0922 1.0922 0.9314 0.5656 0.5656 0.4750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20486.17154197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95110911 PAW double counting = 18956.59286436 -18812.15099967 entropy T*S EENTRO = 0.04929295 eigenvalues EBANDS = -2167.43615764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43523137 eV energy without entropy = -383.48452432 energy(sigma->0) = -383.45166235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8524329E-02 (-0.4464107E-02) number of electron 183.9999929 magnetization augmentation part 6.1478678 magnetization Broyden mixing: rms(total) = 0.62035E-01 rms(broyden)= 0.61866E-01 rms(prec ) = 0.70216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 3.1911 2.5110 1.1220 1.1220 0.9944 0.9944 0.8038 0.8038 0.5307 0.5307 0.5581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20495.23568800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05882626 PAW double counting = 18939.92082976 -18795.46802487 entropy T*S EENTRO = 0.05289264 eigenvalues EBANDS = -2158.50279297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44375570 eV energy without entropy = -383.49664834 energy(sigma->0) = -383.46138658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2908218E-03 (-0.1100806E-02) number of electron 183.9999928 magnetization augmentation part 6.1480818 magnetization Broyden mixing: rms(total) = 0.26176E-01 rms(broyden)= 0.26123E-01 rms(prec ) = 0.30635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 3.3667 2.4978 1.1918 1.1918 0.8780 0.8780 1.0629 0.8121 0.8121 0.5204 0.5204 0.5690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20501.19917113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12921340 PAW double counting = 18937.88798381 -18793.43119501 entropy T*S EENTRO = 0.05048222 eigenvalues EBANDS = -2152.61097966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44346488 eV energy without entropy = -383.49394709 energy(sigma->0) = -383.46029228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8127586E-02 (-0.2622352E-03) number of electron 183.9999928 magnetization augmentation part 6.1483198 magnetization Broyden mixing: rms(total) = 0.16323E-01 rms(broyden)= 0.16278E-01 rms(prec ) = 0.19820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 3.5753 2.5429 1.3934 1.3934 1.0580 1.0580 0.8793 0.8793 0.5376 0.5376 0.6474 0.6474 0.5523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20506.32480339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16102830 PAW double counting = 18930.14129608 -18785.68156067 entropy T*S EENTRO = 0.04982243 eigenvalues EBANDS = -2147.52757672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45159246 eV energy without entropy = -383.50141489 energy(sigma->0) = -383.46819994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8490356E-02 (-0.1791879E-03) number of electron 183.9999928 magnetization augmentation part 6.1480898 magnetization Broyden mixing: rms(total) = 0.96977E-02 rms(broyden)= 0.96203E-02 rms(prec ) = 0.12223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 4.7109 2.4921 2.1863 1.1030 1.1030 1.0710 1.0710 0.8406 0.8406 0.5290 0.5290 0.6824 0.5251 0.5251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20511.22389196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18224910 PAW double counting = 18922.17998733 -18777.71756132 entropy T*S EENTRO = 0.05051110 eigenvalues EBANDS = -2142.66157857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46008282 eV energy without entropy = -383.51059392 energy(sigma->0) = -383.47691985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7343050E-02 (-0.1281702E-03) number of electron 183.9999928 magnetization augmentation part 6.1485875 magnetization Broyden mixing: rms(total) = 0.13551E-01 rms(broyden)= 0.13510E-01 rms(prec ) = 0.15363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 5.4197 2.5563 2.3782 0.8979 0.8979 1.1036 1.1036 1.0369 1.0369 0.5324 0.5324 0.7306 0.7306 0.6300 0.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20516.56331109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21247453 PAW double counting = 18918.38751086 -18773.92226506 entropy T*S EENTRO = 0.05074731 eigenvalues EBANDS = -2137.36278392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46742587 eV energy without entropy = -383.51817318 energy(sigma->0) = -383.48434164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4778482E-02 (-0.6837598E-04) number of electron 183.9999928 magnetization augmentation part 6.1484764 magnetization Broyden mixing: rms(total) = 0.91589E-02 rms(broyden)= 0.91468E-02 rms(prec ) = 0.10274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 5.7547 2.5314 2.5314 0.9253 0.9253 1.1405 1.1038 1.1038 0.9922 0.9922 0.5319 0.5319 0.6841 0.6841 0.5975 0.3927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20518.35676815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21689407 PAW double counting = 18918.63600934 -18774.17106152 entropy T*S EENTRO = 0.05039184 eigenvalues EBANDS = -2135.57787143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47220435 eV energy without entropy = -383.52259619 energy(sigma->0) = -383.48900163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4632349E-02 (-0.2424955E-04) number of electron 183.9999928 magnetization augmentation part 6.1481211 magnetization Broyden mixing: rms(total) = 0.91286E-02 rms(broyden)= 0.91262E-02 rms(prec ) = 0.10168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 6.0581 2.8825 2.5551 1.7207 1.2961 1.2961 0.9320 0.9320 0.5309 0.5309 0.8815 0.8815 0.7794 0.7794 0.8019 0.6303 0.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20519.16748354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21383752 PAW double counting = 18923.09550211 -18778.63108212 entropy T*S EENTRO = 0.05037163 eigenvalues EBANDS = -2134.76818379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47683670 eV energy without entropy = -383.52720833 energy(sigma->0) = -383.49362724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6237563E-02 (-0.5650163E-04) number of electron 183.9999928 magnetization augmentation part 6.1480861 magnetization Broyden mixing: rms(total) = 0.39569E-02 rms(broyden)= 0.39267E-02 rms(prec ) = 0.44371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 6.9211 3.3106 2.3577 1.9099 1.1848 1.1848 0.9153 0.9153 1.0611 1.0611 0.8281 0.8281 0.5312 0.5312 0.8041 0.6383 0.6383 0.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20519.95397292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20211360 PAW double counting = 18929.42952995 -18784.96471244 entropy T*S EENTRO = 0.04996253 eigenvalues EBANDS = -2133.97619649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48307426 eV energy without entropy = -383.53303679 energy(sigma->0) = -383.49972844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1513757E-02 (-0.9997103E-05) number of electron 183.9999928 magnetization augmentation part 6.1479465 magnetization Broyden mixing: rms(total) = 0.18665E-02 rms(broyden)= 0.18523E-02 rms(prec ) = 0.21983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 7.0864 3.3151 2.1954 2.1954 1.1688 1.1688 1.1710 1.1710 0.9255 0.9255 0.8035 0.8035 0.5312 0.5312 0.8339 0.6841 0.6841 0.6569 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.34279852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20057510 PAW double counting = 18929.02196169 -18784.55694245 entropy T*S EENTRO = 0.05014643 eigenvalues EBANDS = -2133.58773177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48458802 eV energy without entropy = -383.53473445 energy(sigma->0) = -383.50130350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9958542E-03 (-0.4171000E-05) number of electron 183.9999928 magnetization augmentation part 6.1479318 magnetization Broyden mixing: rms(total) = 0.19519E-02 rms(broyden)= 0.19481E-02 rms(prec ) = 0.22257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4779 7.4132 3.7611 2.3428 2.3428 1.3091 1.3091 1.1596 1.1596 0.9046 0.9046 0.8615 0.8615 0.5312 0.5312 0.8581 0.8019 0.8019 0.6504 0.6504 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.43888040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19884800 PAW double counting = 18928.18483362 -18783.71954979 entropy T*S EENTRO = 0.05022366 eigenvalues EBANDS = -2133.49126046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48558387 eV energy without entropy = -383.53580753 energy(sigma->0) = -383.50232509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1283982E-02 (-0.4600471E-05) number of electron 183.9999928 magnetization augmentation part 6.1478235 magnetization Broyden mixing: rms(total) = 0.24378E-02 rms(broyden)= 0.24369E-02 rms(prec ) = 0.27548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 7.8719 4.2539 2.3643 2.3643 1.5124 1.5124 1.2542 1.2542 0.9195 0.9195 0.5312 0.5312 0.8147 0.8147 0.9199 0.9199 0.7064 0.7064 0.7491 0.6827 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.57211077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19726269 PAW double counting = 18929.13601900 -18784.67106309 entropy T*S EENTRO = 0.05013948 eigenvalues EBANDS = -2133.35731666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48686785 eV energy without entropy = -383.53700733 energy(sigma->0) = -383.50358101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7521414E-03 (-0.3297696E-05) number of electron 183.9999928 magnetization augmentation part 6.1478495 magnetization Broyden mixing: rms(total) = 0.11380E-02 rms(broyden)= 0.11342E-02 rms(prec ) = 0.12592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 8.0446 4.6260 2.5146 2.5146 1.5579 1.5579 1.1906 1.1906 0.9237 0.9237 1.0139 1.0139 0.8292 0.8292 0.5312 0.5312 0.7883 0.7883 0.6847 0.6847 0.6498 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.65037954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19604332 PAW double counting = 18928.63410522 -18784.16911624 entropy T*S EENTRO = 0.05024043 eigenvalues EBANDS = -2133.27871468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48762000 eV energy without entropy = -383.53786043 energy(sigma->0) = -383.50436681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2340710E-03 (-0.8721042E-06) number of electron 183.9999928 magnetization augmentation part 6.1478500 magnetization Broyden mixing: rms(total) = 0.55299E-03 rms(broyden)= 0.54989E-03 rms(prec ) = 0.62314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 8.1300 4.7569 2.5361 2.5361 1.8949 1.8949 0.9295 0.9295 1.0338 1.0338 1.1073 1.1073 0.5312 0.5312 0.8113 0.8113 0.9215 0.9215 0.7180 0.7180 0.7385 0.6899 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.67177333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19568338 PAW double counting = 18928.52029599 -18784.05526613 entropy T*S EENTRO = 0.05024495 eigenvalues EBANDS = -2133.25724042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48785407 eV energy without entropy = -383.53809902 energy(sigma->0) = -383.50460238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1978930E-03 (-0.6782772E-06) number of electron 183.9999928 magnetization augmentation part 6.1478706 magnetization Broyden mixing: rms(total) = 0.26148E-03 rms(broyden)= 0.25911E-03 rms(prec ) = 0.31940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6105 8.4499 5.4240 3.0161 2.6202 2.1611 1.5359 1.5359 1.1669 1.1669 0.9250 0.9250 1.0080 1.0080 0.5312 0.5312 0.8229 0.8229 0.8677 0.8677 0.7095 0.7095 0.7726 0.6705 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.69450001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19562295 PAW double counting = 18928.03158855 -18783.56653358 entropy T*S EENTRO = 0.05023140 eigenvalues EBANDS = -2133.23466277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48805196 eV energy without entropy = -383.53828336 energy(sigma->0) = -383.50479576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1517299E-03 (-0.5792653E-06) number of electron 183.9999928 magnetization augmentation part 6.1478696 magnetization Broyden mixing: rms(total) = 0.27100E-03 rms(broyden)= 0.27068E-03 rms(prec ) = 0.29550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6057 8.5339 5.6850 3.1577 2.5487 2.0573 1.7014 1.7014 1.1867 1.1867 0.9340 0.9340 0.9419 0.9419 0.5312 0.5312 0.8151 0.8151 0.9374 0.9374 0.7123 0.7123 0.7826 0.7826 0.6713 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.71608470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19569125 PAW double counting = 18927.62355151 -18783.15849623 entropy T*S EENTRO = 0.05022581 eigenvalues EBANDS = -2133.21329283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48820369 eV energy without entropy = -383.53842950 energy(sigma->0) = -383.50494563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2253371E-04 (-0.1591647E-06) number of electron 183.9999928 magnetization augmentation part 6.1478812 magnetization Broyden mixing: rms(total) = 0.41437E-03 rms(broyden)= 0.41393E-03 rms(prec ) = 0.46737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6295 8.5849 5.8172 3.2220 2.6453 2.1663 2.1663 1.5430 1.2994 1.2994 0.9322 0.9322 1.0437 1.0437 0.5312 0.5312 0.8225 0.8225 0.9689 0.9689 0.8746 0.8746 0.7983 0.7048 0.7048 0.6674 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.71723748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19560792 PAW double counting = 18927.72025628 -18783.25519519 entropy T*S EENTRO = 0.05024421 eigenvalues EBANDS = -2133.21210347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48822622 eV energy without entropy = -383.53847043 energy(sigma->0) = -383.50497429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.5234105E-04 (-0.2646652E-06) number of electron 183.9999928 magnetization augmentation part 6.1478626 magnetization Broyden mixing: rms(total) = 0.28320E-03 rms(broyden)= 0.28086E-03 rms(prec ) = 0.31694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6314 8.6868 6.0850 3.3401 2.4470 2.3026 2.3026 1.5015 1.5015 1.2704 1.2704 0.9326 0.9326 0.9678 0.9678 0.5312 0.5312 1.0123 1.0123 0.8121 0.8121 0.8564 0.7194 0.7194 0.7389 0.7389 0.6528 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.72972776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19571259 PAW double counting = 18927.90389421 -18783.43887246 entropy T*S EENTRO = 0.05021357 eigenvalues EBANDS = -2133.19970020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48827857 eV energy without entropy = -383.53849214 energy(sigma->0) = -383.50501642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1031973E-04 (-0.7360738E-07) number of electron 183.9999928 magnetization augmentation part 6.1478617 magnetization Broyden mixing: rms(total) = 0.27124E-03 rms(broyden)= 0.27114E-03 rms(prec ) = 0.30399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6117 8.7040 6.1059 3.4896 2.3923 2.3923 1.9607 1.7336 1.7336 1.2288 1.2288 0.9338 0.9338 0.9806 0.9806 0.5312 0.5312 0.9770 0.9770 0.8093 0.8093 0.8508 0.8508 0.7011 0.7011 0.7607 0.7607 0.6665 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.73282369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19571812 PAW double counting = 18927.93968642 -18783.47468783 entropy T*S EENTRO = 0.05021474 eigenvalues EBANDS = -2133.19659813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48828888 eV energy without entropy = -383.53850362 energy(sigma->0) = -383.50502713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4852713E-05 (-0.2744849E-07) number of electron 183.9999928 magnetization augmentation part 6.1478617 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.48849590 -Hartree energ DENC = -20520.73466137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19572737 PAW double counting = 18927.90108311 -18783.43607976 entropy T*S EENTRO = 0.05022023 eigenvalues EBANDS = -2133.19478481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48829374 eV energy without entropy = -383.53851397 energy(sigma->0) = -383.50503381 -------------------------------------------------------------------------------------------------------- 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 -57.5865 2 -57.4344 3 -57.9793 4 -57.6595 5 -57.5381 6 -58.0313 7 -93.0831 8 -93.5227 9 -93.0266 10 -92.7646 11 -92.7722 12 -93.1655 13 -93.5859 14 -93.1349 15 -92.8129 16 -92.8104 17 -79.3818 18 -79.7038 19 -80.4332 20 -80.2410 21 -79.5082 22 -79.8321 23 -80.4938 24 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-64.80916 0.05290 0.13506 -1.37723 augment 10.96517 10.14978 10.11529 -0.29741 1.40887 -0.03161 Kinetic 2746.27960 2740.16508 2723.67784 -5.70805 18.79802 5.26473 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1195003 -11.5301532 -11.2671908 0.0629599 -0.1137214 0.2938793 in kB -1.8014704 -2.0525945 -2.0057820 0.0112081 -0.0202446 0.0523163 external PRESSURE = -1.9532823 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.149E-12 0.227E-12 -.711E-14 -.378E+02 0.586E+02 0.335E+02 0.429E-02 -.104E-01 0.194E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24776 10.56223 4.70484 -0.047120 -0.001963 -0.002180 7.78511 7.94473 3.99627 -0.017119 -0.044879 -0.030309 3.88599 9.14509 3.22888 -0.025988 0.003590 -0.008587 19.61253 12.77260 7.47562 0.026552 0.002411 0.016593 16.72764 11.59565 7.56920 0.090728 -0.082052 0.018736 18.07870 15.50212 7.46186 0.019048 -0.015815 -0.003381 7.85308 9.80619 4.07821 0.158628 0.072260 0.088135 4.84262 10.73267 3.49699 -0.000353 0.015950 0.005909 10.59610 10.81590 5.23261 0.115668 0.003681 -0.020509 13.24418 9.50197 5.19552 0.027052 -0.051629 0.037625 11.02746 8.46154 7.09322 0.001682 0.011241 0.007601 18.42122 11.48894 6.79005 -0.122097 0.104025 -0.100897 19.52147 14.50325 6.79813 -0.053069 -0.029246 -0.007730 19.30572 8.43186 6.71748 -0.036800 -0.101753 -0.110666 17.34203 6.40645 5.65159 0.066391 0.030703 -0.139011 17.19248 7.30646 8.57517 -0.066649 -0.116217 -0.112891 8.21729 10.42187 2.58670 0.122499 -0.057406 0.114956 9.06017 10.23858 5.13343 -0.297238 -0.115091 -0.121952 5.56939 11.25827 2.08203 0.007718 -0.010362 0.032696 3.78778 11.95179 3.92782 0.036504 -0.011527 -0.029739 18.26116 11.66002 5.14883 0.123921 0.135690 -0.032175 19.02408 9.99739 7.12831 0.020136 -0.082864 0.042919 19.41636 14.26516 5.14249 0.020120 0.156241 -0.095760 20.93625 15.34925 7.04367 0.004800 -0.185369 -0.193276 11.63324 9.55021 5.85277 -0.050409 -0.006448 -0.007306 10.14388 9.21006 8.37383 0.204233 0.037124 0.078312 13.85548 11.11586 5.23729 0.031581 0.019072 0.093568 17.93724 7.38919 6.97551 -0.007911 0.065085 0.163291 18.25670 7.69306 9.86163 0.066921 0.409431 0.199291 18.37267 5.14294 5.06339 -0.324080 -0.131074 0.444915 5.89704 10.00166 5.58830 0.003949 -0.013868 -0.000243 6.48407 11.58055 5.05933 0.022034 0.025538 -0.003594 7.46901 10.87328 2.15088 -0.122631 0.056076 -0.091358 7.62090 7.48039 4.97969 0.006667 0.014937 0.010365 8.73295 7.55731 3.59261 0.000150 -0.013641 0.009737 6.98048 7.61570 3.31915 0.019769 -0.004864 0.021995 3.09423 9.27947 2.47549 -0.000871 -0.000838 0.003473 3.41070 8.79992 4.16084 -0.000374 -0.000079 -0.001849 4.54442 8.33666 2.87762 0.014446 0.007648 0.000352 5.00803 11.72127 1.44105 -0.012643 0.018705 -0.025327 2.93272 11.69133 4.29988 -0.054192 -0.001157 0.020764 11.10061 11.23061 3.89510 -0.009541 0.004145 -0.013776 10.55478 11.98071 6.16196 0.004432 0.018745 0.018881 13.99354 8.47900 5.99134 0.014048 -0.004567 0.010758 13.29667 9.10856 3.75774 -0.027057 -0.009464 -0.050400 10.08716 7.47703 6.48786 -0.012751 -0.018016 -0.011061 12.21319 7.77660 7.67918 0.002068 0.009018 0.002323 9.19984 9.53609 8.19833 -0.163287 0.037857 -0.034334 10.61526 9.83633 9.02712 -0.029381 -0.075217 -0.068449 14.61484 11.37639 4.61354 0.061805 0.039060 -0.075156 13.96453 11.57895 6.13775 0.018517 0.016914 -0.006428 19.48038 12.79930 8.57087 0.051652 0.026092 0.017129 20.64163 12.41423 7.28933 -0.040533 -0.006614 0.012805 18.66883 12.47981 4.78917 -0.075453 -0.133702 0.092527 16.74501 11.44234 8.65811 0.007347 -0.007263 0.001109 16.10368 10.80855 7.12169 -0.087176 -0.009230 0.031506 16.25717 12.56532 7.36247 -0.057580 0.088200 -0.007808 18.04835 16.51226 7.02581 0.007314 0.004286 -0.022654 18.14650 15.61418 8.55533 0.004824 -0.000137 0.019341 17.11464 15.01747 7.24436 0.028792 -0.012339 -0.017583 19.62356 15.02085 4.56446 -0.031308 -0.124594 0.098426 20.93805 16.03909 7.71660 0.001474 0.203129 0.190843 19.63967 8.32460 5.26125 0.021165 0.010234 0.040786 20.47806 8.01803 7.53767 0.015734 -0.029235 0.010801 16.09024 5.78104 6.15765 -0.035781 -0.037167 -0.001063 17.09746 7.27397 4.46281 -0.007967 -0.025988 0.018661 16.05434 8.27160 8.69186 0.061883 -0.021751 -0.046098 16.69241 5.90611 8.75828 0.051454 0.084956 -0.040220 18.42609 8.67454 10.10643 -0.019368 -0.401418 -0.071079 19.06084 7.11098 10.08051 0.016716 0.051251 0.003450 19.10325 5.36419 4.40495 0.298483 0.083809 -0.269334 18.64941 4.36848 5.66938 -0.042171 0.127745 -0.106393 ----------------------------------------------------------------------------------- total drift: 0.003350 -0.063892 0.007992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4882937375 eV energy without entropy= -383.5385139651 energy(sigma->0) = -383.50503381 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.179 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.508 0.017 2.198 6 0.671 1.503 0.017 2.192 7 0.667 0.958 0.331 1.956 8 0.672 0.959 0.317 1.949 9 0.678 0.964 0.269 1.911 10 0.680 0.987 0.240 1.906 11 0.679 0.981 0.234 1.895 12 0.666 0.962 0.336 1.965 13 0.672 0.958 0.317 1.947 14 0.673 0.964 0.274 1.911 15 0.678 0.980 0.235 1.893 16 0.679 0.977 0.236 1.893 17 1.244 2.951 0.010 4.205 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.979 0.005 4.218 23 1.242 2.949 0.010 4.201 24 1.245 2.947 0.011 4.203 25 0.974 2.195 0.006 3.175 26 0.964 2.233 0.014 3.211 27 0.967 2.233 0.014 3.213 28 0.975 2.192 0.006 3.172 29 0.959 2.241 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 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 0.160 54 0.147 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 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 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.158 0.004 0.000 0.163 70 0.161 0.004 0.000 0.165 71 0.163 0.004 0.000 0.168 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 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): 738.813 User time (sec): 649.044 System time (sec): 89.769 Elapsed time (sec): 738.548 Maximum memory used (kb): 1306348. Average memory used (kb): N/A Minor page faults: 377143 Major page faults: 0 Voluntary context switches: 13735