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 13:58:28 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 0.224 0.524 0.343- 31 1.10 32 1.11 8 1.86 7 1.87 2 0.277 0.395 0.295- 36 1.09 34 1.09 35 1.10 7 1.84 3 0.147 0.454 0.243- 37 1.10 38 1.10 39 1.10 8 1.88 4 0.643 0.659 0.472- 52 1.15 53 1.28 13 1.78 12 1.99 5 0.555 0.583 0.511- 55 0.82 56 0.86 57 0.92 12 1.85 6 0.587 0.776 0.470- 58 1.07 60 1.08 59 1.09 13 1.72 7 0.278 0.487 0.302- 17 1.64 18 1.68 2 1.84 1 1.87 8 0.178 0.534 0.262- 20 1.68 19 1.68 1 1.86 3 1.88 9 0.371 0.541 0.379- 43 1.35 18 1.66 25 1.70 42 1.71 10 0.454 0.474 0.350- 45 1.23 44 1.36 27 1.37 25 1.82 11 0.382 0.416 0.502- 46 1.50 47 1.54 26 1.76 25 1.90 12 0.607 0.579 0.443- 22 1.64 21 1.68 5 1.85 4 1.99 13 0.632 0.738 0.422- 24 1.56 23 1.68 6 1.72 4 1.78 14 0.628 0.419 0.419- 64 1.48 63 1.50 22 1.66 28 1.74 15 0.562 0.324 0.350- 65 1.46 66 1.50 28 1.70 30 1.71 16 0.557 0.370 0.544- 67 1.45 68 1.50 29 1.71 28 1.76 17 0.291 0.519 0.205- 33 0.97 7 1.64 18 0.320 0.510 0.369- 9 1.66 7 1.68 19 0.203 0.560 0.168- 40 0.96 8 1.68 20 0.142 0.595 0.289- 41 0.95 8 1.68 21 0.594 0.588 0.335- 54 0.89 12 1.68 22 0.621 0.500 0.438- 12 1.64 14 1.66 23 0.632 0.715 0.314- 61 0.96 13 1.68 24 0.679 0.770 0.439- 62 1.02 13 1.56 25 0.401 0.472 0.408- 9 1.70 10 1.82 11 1.90 26 0.355 0.462 0.587- 49 1.03 48 1.06 11 1.76 27 0.456 0.543 0.356- 50 0.93 51 0.95 10 1.37 28 0.579 0.373 0.436- 15 1.70 14 1.74 16 1.76 29 0.593 0.386 0.631- 70 0.98 69 1.03 16 1.71 30 0.596 0.262 0.312- 72 1.01 71 1.02 15 1.71 31 0.213 0.496 0.402- 1 1.10 32 0.233 0.576 0.366- 1 1.11 33 0.267 0.541 0.173- 17 0.97 34 0.272 0.372 0.360- 2 1.09 35 0.309 0.377 0.268- 2 1.10 36 0.251 0.377 0.250- 2 1.09 37 0.120 0.459 0.193- 3 1.10 38 0.132 0.436 0.306- 3 1.10 39 0.170 0.414 0.221- 3 1.10 40 0.185 0.583 0.124- 19 0.96 41 0.114 0.582 0.316- 20 0.95 42 0.385 0.573 0.277- 9 1.71 43 0.371 0.592 0.437- 9 1.35 44 0.478 0.434 0.405- 10 1.36 45 0.453 0.445 0.277- 10 1.23 46 0.351 0.364 0.465- 11 1.50 47 0.426 0.387 0.537- 11 1.54 48 0.321 0.473 0.574- 26 1.06 49 0.375 0.487 0.631- 26 1.03 50 0.477 0.559 0.314- 27 0.93 51 0.434 0.572 0.379- 27 0.95 52 0.637 0.645 0.546- 4 1.15 53 0.677 0.624 0.450- 4 1.28 54 0.602 0.625 0.303- 21 0.89 55 0.553 0.582 0.565- 5 0.82 56 0.553 0.545 0.486- 5 0.86 57 0.539 0.621 0.494- 5 0.92 58 0.587 0.825 0.439- 6 1.07 59 0.588 0.782 0.542- 6 1.09 60 0.556 0.750 0.453- 6 1.08 61 0.636 0.754 0.279- 23 0.96 62 0.681 0.808 0.484- 24 1.02 63 0.638 0.419 0.321- 14 1.50 64 0.667 0.398 0.472- 14 1.48 65 0.521 0.293 0.382- 15 1.46 66 0.552 0.367 0.269- 15 1.50 67 0.520 0.417 0.553- 16 1.45 68 0.539 0.300 0.554- 16 1.50 69 0.598 0.435 0.648- 29 1.03 70 0.619 0.358 0.643- 29 0.98 71 0.620 0.272 0.266- 30 1.02 72 0.604 0.223 0.351- 30 1.01 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) 0.224458990 0.524468020 0.342918270 0.277176170 0.394998880 0.294810490 0.146751390 0.453842770 0.243474260 0.643260880 0.659045410 0.472478530 0.555197780 0.583496770 0.510662240 0.586682070 0.775971510 0.469995810 0.277602610 0.486618570 0.302242040 0.177953120 0.533905390 0.261785440 0.370848730 0.540572450 0.378607360 0.454376700 0.474110060 0.349852080 0.382079140 0.415918630 0.502394410 0.606940370 0.578655800 0.443296340 0.632169960 0.737792490 0.421825010 0.627807230 0.418627480 0.418668280 0.561665620 0.323921280 0.349742940 0.557013070 0.369998990 0.544476860 0.290836400 0.519156120 0.205104830 0.319617880 0.510197340 0.369437180 0.202640450 0.560350050 0.167595700 0.141781920 0.594688050 0.288502240 0.594284170 0.588445900 0.334685830 0.621438980 0.499801870 0.438055390 0.631577980 0.714507540 0.314193630 0.678828620 0.770421920 0.438676710 0.401130780 0.472149130 0.407977100 0.355133460 0.461541760 0.586978260 0.456362650 0.542544730 0.355958800 0.579158770 0.372646370 0.435897810 0.592738410 0.386004220 0.630929380 0.595548400 0.261584350 0.311706810 0.212722670 0.496394330 0.401670250 0.232735580 0.575590280 0.366032540 0.267156780 0.541296090 0.172939950 0.272278030 0.371584770 0.359794270 0.308974210 0.376617960 0.268236780 0.251182600 0.377045200 0.250268530 0.120161880 0.459154240 0.193228230 0.131622370 0.436183090 0.306297640 0.169731580 0.414239500 0.220541010 0.184771470 0.583006670 0.124014300 0.114413610 0.581936750 0.316156080 0.385206940 0.573392210 0.277124480 0.370652460 0.592044940 0.436615550 0.478281970 0.434436380 0.405499380 0.453271100 0.445492930 0.276941550 0.351029430 0.364357650 0.465478300 0.426188570 0.386567740 0.537417140 0.321363760 0.472879450 0.573972430 0.375463560 0.487228640 0.630760570 0.476598860 0.558658340 0.314070090 0.434049360 0.571783400 0.378979930 0.636688120 0.645243260 0.545523180 0.677156880 0.623988230 0.450240430 0.601815030 0.624606600 0.302940940 0.552818720 0.582463220 0.565198750 0.552610780 0.544650200 0.486273310 0.539155370 0.620574290 0.494008870 0.586727950 0.824510510 0.439246160 0.588042940 0.781949850 0.542254830 0.556458780 0.749910950 0.453273870 0.635975180 0.754009370 0.279303220 0.681384150 0.808006260 0.484025320 0.637595910 0.418581040 0.320818960 0.666647290 0.398169820 0.472460100 0.520552550 0.293050290 0.382143940 0.552448650 0.366658390 0.269444300 0.520280200 0.416989000 0.552818020 0.539484950 0.300115660 0.553616030 0.597888420 0.435381420 0.647694510 0.619134610 0.358317330 0.642963900 0.619638260 0.271733680 0.266037120 0.604253630 0.222519270 0.350553260 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) 0.22445899 0.52446802 0.34291827 0.27717617 0.39499888 0.29481049 0.14675139 0.45384277 0.24347426 0.64326088 0.65904541 0.47247853 0.55519778 0.58349677 0.51066224 0.58668207 0.77597151 0.46999581 0.27760261 0.48661857 0.30224204 0.17795312 0.53390539 0.26178544 0.37084873 0.54057245 0.37860736 0.45437670 0.47411006 0.34985208 0.38207914 0.41591863 0.50239441 0.60694037 0.57865580 0.44329634 0.63216996 0.73779249 0.42182501 0.62780723 0.41862748 0.41866828 0.56166562 0.32392128 0.34974294 0.55701307 0.36999899 0.54447686 0.29083640 0.51915612 0.20510483 0.31961788 0.51019734 0.36943718 0.20264045 0.56035005 0.16759570 0.14178192 0.59468805 0.28850224 0.59428417 0.58844590 0.33468583 0.62143898 0.49980187 0.43805539 0.63157798 0.71450754 0.31419363 0.67882862 0.77042192 0.43867671 0.40113078 0.47214913 0.40797710 0.35513346 0.46154176 0.58697826 0.45636265 0.54254473 0.35595880 0.57915877 0.37264637 0.43589781 0.59273841 0.38600422 0.63092938 0.59554840 0.26158435 0.31170681 0.21272267 0.49639433 0.40167025 0.23273558 0.57559028 0.36603254 0.26715678 0.54129609 0.17293995 0.27227803 0.37158477 0.35979427 0.30897421 0.37661796 0.26823678 0.25118260 0.37704520 0.25026853 0.12016188 0.45915424 0.19322823 0.13162237 0.43618309 0.30629764 0.16973158 0.41423950 0.22054101 0.18477147 0.58300667 0.12401430 0.11441361 0.58193675 0.31615608 0.38520694 0.57339221 0.27712448 0.37065246 0.59204494 0.43661555 0.47828197 0.43443638 0.40549938 0.45327110 0.44549293 0.27694155 0.35102943 0.36435765 0.46547830 0.42618857 0.38656774 0.53741714 0.32136376 0.47287945 0.57397243 0.37546356 0.48722864 0.63076057 0.47659886 0.55865834 0.31407009 0.43404936 0.57178340 0.37897993 0.63668812 0.64524326 0.54552318 0.67715688 0.62398823 0.45024043 0.60181503 0.62460660 0.30294094 0.55281872 0.58246322 0.56519875 0.55261078 0.54465020 0.48627331 0.53915537 0.62057429 0.49400887 0.58672795 0.82451051 0.43924616 0.58804294 0.78194985 0.54225483 0.55645878 0.74991095 0.45327387 0.63597518 0.75400937 0.27930322 0.68138415 0.80800626 0.48402532 0.63759591 0.41858104 0.32081896 0.66664729 0.39816982 0.47246010 0.52055255 0.29305029 0.38214394 0.55244865 0.36665839 0.26944430 0.52028020 0.41698900 0.55281802 0.53948495 0.30011566 0.55361603 0.59788842 0.43538142 0.64769451 0.61913461 0.35831733 0.64296390 0.61963826 0.27173368 0.26603712 0.60425363 0.22251927 0.35055326 position of ions in cartesian coordinates (Angst): 6.73376970 10.48936040 5.14377405 8.31528510 7.89997760 4.42215735 4.40254170 9.07685540 3.65211390 19.29782640 13.18090820 7.08717795 16.65593340 11.66993540 7.65993360 17.60046210 15.51943020 7.04993715 8.32807830 9.73237140 4.53363060 5.33859360 10.67810780 3.92678160 11.12546190 10.81144900 5.67911040 13.63130100 9.48220120 5.24778120 11.46237420 8.31837260 7.53591615 18.20821110 11.57311600 6.64944510 18.96509880 14.75584980 6.32737515 18.83421690 8.37254960 6.28002420 16.84996860 6.47842560 5.24614410 16.71039210 7.39997980 8.16715290 8.72509200 10.38312240 3.07657245 9.58853640 10.20394680 5.54155770 6.07921350 11.20700100 2.51393550 4.25345760 11.89376100 4.32753360 17.82852510 11.76891800 5.02028745 18.64316940 9.99603740 6.57083085 18.94733940 14.29015080 4.71290445 20.36485860 15.40843840 6.58015065 12.03392340 9.44298260 6.11965650 10.65400380 9.23083520 8.80467390 13.69087950 10.85089460 5.33938200 17.37476310 7.45292740 6.53846715 17.78215230 7.72008440 9.46394070 17.86645200 5.23168700 4.67560215 6.38168010 9.92788660 6.02505375 6.98206740 11.51180560 5.49048810 8.01470340 10.82592180 2.59409925 8.16834090 7.43169540 5.39691405 9.26922630 7.53235920 4.02355170 7.53547800 7.54090400 3.75402795 3.60485640 9.18308480 2.89842345 3.94867110 8.72366180 4.59446460 5.09194740 8.28479000 3.30811515 5.54314410 11.66013340 1.86021450 3.43240830 11.63873500 4.74234120 11.55620820 11.46784420 4.15686720 11.11957380 11.84089880 6.54923325 14.34845910 8.68872760 6.08249070 13.59813300 8.90985860 4.15412325 10.53088290 7.28715300 6.98217450 12.78565710 7.73135480 8.06125710 9.64091280 9.45758900 8.60958645 11.26390680 9.74457280 9.46140855 14.29796580 11.17316680 4.71105135 13.02148080 11.43566800 5.68469895 19.10064360 12.90486520 8.18284770 20.31470640 12.47976460 6.75360645 18.05445090 12.49213200 4.54411410 16.58456160 11.64926440 8.47798125 16.57832340 10.89300400 7.29409965 16.17466110 12.41148580 7.41013305 17.60183850 16.49021020 6.58869240 17.64128820 15.63899700 8.13382245 16.69376340 14.99821900 6.79910805 19.07925540 15.08018740 4.18954830 20.44152450 16.16012520 7.26037980 19.12787730 8.37162080 4.81228440 19.99941870 7.96339640 7.08690150 15.61657650 5.86100580 5.73215910 16.57345950 7.33316780 4.04166450 15.60840600 8.33978000 8.29227030 16.18454850 6.00231320 8.30424045 17.93665260 8.70762840 9.71541765 18.57403830 7.16634660 9.64445850 18.58914780 5.43467360 3.99055680 18.12760890 4.45038540 5.25829890 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2392 Maximum index for augmentation-charges 1427 (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) : 0.1494908E+04 (-0.4457906E+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 = 15679.80973474 -Hartree energ DENC = -21121.50806306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.18903092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03104854 eigenvalues EBANDS = -1136.46405208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1494.90765125 eV energy without entropy = 1494.87660271 energy(sigma->0) = 1494.89730173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1245216E+04 (-0.1171498E+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 = 15679.80973474 -Hartree energ DENC = -21121.50806306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.18903092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01855007 eigenvalues EBANDS = -2381.66763679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 249.69156807 eV energy without entropy = 249.67301800 energy(sigma->0) = 249.68538472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6008157E+03 (-0.5962470E+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 = 15679.80973474 -Hartree energ DENC = -21121.50806306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.18903092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02595321 eigenvalues EBANDS = -2982.49076700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.12415900 eV energy without entropy = -351.15011221 energy(sigma->0) = -351.13281007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7523240E+02 (-0.7491547E+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 = 15679.80973474 -Hartree energ DENC = -21121.50806306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.18903092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159779 eigenvalues EBANDS = -3057.70881581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.35656324 eV energy without entropy = -426.36816103 energy(sigma->0) = -426.36042917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1733817E+01 (-0.1729332E+01) number of electron 183.9999910 magnetization augmentation part 8.4648968 magnetization Broyden mixing: rms(total) = 0.46005E+01 rms(broyden)= 0.45980E+01 rms(prec ) = 0.47678E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21121.50806306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.18903092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159782 eigenvalues EBANDS = -3059.44263296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.09038036 eV energy without entropy = -428.10197818 energy(sigma->0) = -428.09424630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5292516E+02 (-0.1581613E+02) number of electron 183.9999925 magnetization augmentation part 6.5411140 magnetization Broyden mixing: rms(total) = 0.22890E+01 rms(broyden)= 0.22882E+01 rms(prec ) = 0.23294E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 1.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21576.48809850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.50072984 PAW double counting = 10625.18088314 -10480.22552560 entropy T*S EENTRO = 0.01354835 eigenvalues EBANDS = -2572.19819795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.16522038 eV energy without entropy = -375.17876872 energy(sigma->0) = -375.16973649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4418140E+01 (-0.1670321E+01) number of electron 183.9999927 magnetization augmentation part 6.2058087 magnetization Broyden mixing: rms(total) = 0.11136E+01 rms(broyden)= 0.11133E+01 rms(prec ) = 0.11385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 1.2856 1.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21737.99133478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.53379531 PAW double counting = 16510.42352249 -16366.49237359 entropy T*S EENTRO = 0.01312122 eigenvalues EBANDS = -2414.28525111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.74708012 eV energy without entropy = -370.76020135 energy(sigma->0) = -370.75145386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1531539E+01 (-0.2336031E+00) number of electron 183.9999925 magnetization augmentation part 6.3014083 magnetization Broyden mixing: rms(total) = 0.47776E+00 rms(broyden)= 0.47770E+00 rms(prec ) = 0.49660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 2.2788 1.1036 1.1036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21813.20534236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40434206 PAW double counting = 19067.28849975 -18923.64210595 entropy T*S EENTRO = 0.02598037 eigenvalues EBANDS = -2341.13835506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.21554086 eV energy without entropy = -369.24152123 energy(sigma->0) = -369.22420098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6410547E+00 (-0.9017382E-01) number of electron 183.9999926 magnetization augmentation part 6.2677745 magnetization Broyden mixing: rms(total) = 0.12236E+00 rms(broyden)= 0.12225E+00 rms(prec ) = 0.14395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.2493 1.0327 1.0327 1.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21905.88392947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.85968767 PAW double counting = 21133.37275171 -20990.11701514 entropy T*S EENTRO = 0.02510801 eigenvalues EBANDS = -2251.88252930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.57448618 eV energy without entropy = -368.59959419 energy(sigma->0) = -368.58285551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5627916E-01 (-0.5322929E-01) number of electron 183.9999926 magnetization augmentation part 6.2558255 magnetization Broyden mixing: rms(total) = 0.82771E-01 rms(broyden)= 0.82732E-01 rms(prec ) = 0.10002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.1940 1.5411 1.0660 1.0660 0.6893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21925.72485984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.24657866 PAW double counting = 21174.69241787 -21031.36535697 entropy T*S EENTRO = 0.01315131 eigenvalues EBANDS = -2232.43157840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.51820702 eV energy without entropy = -368.53135833 energy(sigma->0) = -368.52259079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3522061E-01 (-0.3988515E-02) number of electron 183.9999925 magnetization augmentation part 6.2587895 magnetization Broyden mixing: rms(total) = 0.52920E-01 rms(broyden)= 0.52911E-01 rms(prec ) = 0.70512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.1424 1.9134 1.1118 1.1118 0.9101 0.9101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21940.99283284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.49098844 PAW double counting = 21191.53818640 -21048.14727017 entropy T*S EENTRO = 0.01354001 eigenvalues EBANDS = -2217.43703860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.48298641 eV energy without entropy = -368.49652643 energy(sigma->0) = -368.48749975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3105662E-01 (-0.2688901E-02) number of electron 183.9999926 magnetization augmentation part 6.2574753 magnetization Broyden mixing: rms(total) = 0.28594E-01 rms(broyden)= 0.28587E-01 rms(prec ) = 0.44820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 2.4831 2.4831 1.1165 1.1165 0.9805 0.9805 0.8036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21962.65977594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.87075642 PAW double counting = 21226.37322996 -21082.94034664 entropy T*S EENTRO = 0.01537098 eigenvalues EBANDS = -2196.16260491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.45192979 eV energy without entropy = -368.46730078 energy(sigma->0) = -368.45705345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1140908E-01 (-0.1633506E-02) number of electron 183.9999926 magnetization augmentation part 6.2538796 magnetization Broyden mixing: rms(total) = 0.18033E-01 rms(broyden)= 0.18029E-01 rms(prec ) = 0.29641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 3.1244 2.5037 1.2333 1.2333 1.0582 1.0582 0.9773 0.8315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -21983.21509044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.14989929 PAW double counting = 21208.08959441 -21064.61302961 entropy T*S EENTRO = 0.01500778 eigenvalues EBANDS = -2175.91834249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.44052071 eV energy without entropy = -368.45552849 energy(sigma->0) = -368.44552330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4431129E-02 (-0.1300313E-02) number of electron 183.9999926 magnetization augmentation part 6.2526084 magnetization Broyden mixing: rms(total) = 0.12249E-01 rms(broyden)= 0.12244E-01 rms(prec ) = 0.18785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 3.6441 2.4649 1.7796 1.0616 1.0616 1.1928 1.1928 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22001.31695118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.34578437 PAW double counting = 21185.71674902 -21042.21321821 entropy T*S EENTRO = 0.01388712 eigenvalues EBANDS = -2158.04264330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.44495184 eV energy without entropy = -368.45883896 energy(sigma->0) = -368.44958088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1428352E-01 (-0.6042637E-03) number of electron 183.9999926 magnetization augmentation part 6.2508347 magnetization Broyden mixing: rms(total) = 0.77887E-02 rms(broyden)= 0.77832E-02 rms(prec ) = 0.11277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6520 4.5724 2.4617 1.9709 1.2674 1.2674 1.0431 1.0431 1.0920 0.9813 0.8214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22013.30955272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.42819282 PAW double counting = 21165.35091027 -21021.84423737 entropy T*S EENTRO = 0.01329859 eigenvalues EBANDS = -2146.14928730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.45923536 eV energy without entropy = -368.47253396 energy(sigma->0) = -368.46366823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8882711E-02 (-0.1672079E-03) number of electron 183.9999926 magnetization augmentation part 6.2515020 magnetization Broyden mixing: rms(total) = 0.55284E-02 rms(broyden)= 0.55263E-02 rms(prec ) = 0.76216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6994 5.2290 2.3743 2.3743 1.3591 1.3591 1.0600 1.0600 1.0541 1.0541 0.8845 0.8845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22019.18984908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.45196482 PAW double counting = 21160.17528222 -21016.66198290 entropy T*S EENTRO = 0.01297604 eigenvalues EBANDS = -2140.30794952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.46811807 eV energy without entropy = -368.48109411 energy(sigma->0) = -368.47244342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9212301E-02 (-0.6831819E-04) number of electron 183.9999926 magnetization augmentation part 6.2510264 magnetization Broyden mixing: rms(total) = 0.34422E-02 rms(broyden)= 0.34413E-02 rms(prec ) = 0.49257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7754 6.0948 2.7059 2.3334 1.5728 1.3167 1.3167 1.1039 1.1039 1.0250 1.0250 0.8537 0.8537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22022.13715077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.45925478 PAW double counting = 21165.30088153 -21021.78777877 entropy T*S EENTRO = 0.01252031 eigenvalues EBANDS = -2137.37649779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.47733037 eV energy without entropy = -368.48985068 energy(sigma->0) = -368.48150381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7916280E-02 (-0.5780914E-04) number of electron 183.9999925 magnetization augmentation part 6.2508970 magnetization Broyden mixing: rms(total) = 0.24438E-02 rms(broyden)= 0.24428E-02 rms(prec ) = 0.33347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8450 6.6195 3.1497 2.3103 2.3103 1.1836 1.1836 1.1999 1.1999 1.0601 1.0601 0.9721 0.8678 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22023.77366278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.44941600 PAW double counting = 21167.83472323 -21024.32062634 entropy T*S EENTRO = 0.01223073 eigenvalues EBANDS = -2135.73876784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.48524665 eV energy without entropy = -368.49747738 energy(sigma->0) = -368.48932356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6136960E-02 (-0.3942665E-04) number of electron 183.9999926 magnetization augmentation part 6.2508640 magnetization Broyden mixing: rms(total) = 0.13157E-02 rms(broyden)= 0.13150E-02 rms(prec ) = 0.18478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 7.2709 3.5748 2.3162 2.3162 1.2343 1.2343 1.0856 1.0856 1.1465 1.1465 1.0459 1.0459 0.8570 0.8570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22024.55758826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.44083916 PAW double counting = 21172.33580713 -21028.82200263 entropy T*S EENTRO = 0.01212680 eigenvalues EBANDS = -2134.95200616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49138361 eV energy without entropy = -368.50351042 energy(sigma->0) = -368.49542588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2136651E-02 (-0.1175725E-04) number of electron 183.9999925 magnetization augmentation part 6.2509371 magnetization Broyden mixing: rms(total) = 0.10990E-02 rms(broyden)= 0.10987E-02 rms(prec ) = 0.14172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 7.5764 3.9514 2.3299 2.3299 1.9938 1.1405 1.1405 1.2025 1.2025 1.0628 1.0628 0.9379 0.9379 0.8635 0.8635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22024.88739233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43819799 PAW double counting = 21173.33550194 -21029.82161183 entropy T*S EENTRO = 0.01206934 eigenvalues EBANDS = -2134.62172571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49352027 eV energy without entropy = -368.50558961 energy(sigma->0) = -368.49754338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1694271E-02 (-0.8904646E-05) number of electron 183.9999925 magnetization augmentation part 6.2509027 magnetization Broyden mixing: rms(total) = 0.56710E-03 rms(broyden)= 0.56676E-03 rms(prec ) = 0.77474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 8.0325 4.5087 2.5274 2.5274 1.8789 1.1368 1.1368 1.1892 1.1892 1.0497 1.0497 1.0206 0.9303 0.9303 0.8446 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22024.95272434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43422113 PAW double counting = 21172.39303463 -21028.87921423 entropy T*S EENTRO = 0.01202102 eigenvalues EBANDS = -2134.55399308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49521454 eV energy without entropy = -368.50723556 energy(sigma->0) = -368.49922154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5189059E-03 (-0.2204744E-05) number of electron 183.9999925 magnetization augmentation part 6.2508812 magnetization Broyden mixing: rms(total) = 0.45024E-03 rms(broyden)= 0.45000E-03 rms(prec ) = 0.59185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9357 8.2505 4.8215 2.5722 2.5722 1.6714 1.6714 1.1063 1.1063 1.2048 1.2048 1.0727 1.0727 1.0387 1.0387 0.8195 0.8418 0.8418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.02635960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43381741 PAW double counting = 21172.57900411 -21029.06514598 entropy T*S EENTRO = 0.01200078 eigenvalues EBANDS = -2134.48049051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49573344 eV energy without entropy = -368.50773423 energy(sigma->0) = -368.49973370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3599605E-03 (-0.1103810E-05) number of electron 183.9999925 magnetization augmentation part 6.2508330 magnetization Broyden mixing: rms(total) = 0.24593E-03 rms(broyden)= 0.24575E-03 rms(prec ) = 0.35276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9531 8.4727 5.3021 2.8787 2.5654 1.8038 1.8038 1.0918 1.0918 1.2743 1.2743 1.0740 1.0740 1.0055 1.0055 0.9268 0.8351 0.8382 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.06038541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43395778 PAW double counting = 21172.64967595 -21029.13600060 entropy T*S EENTRO = 0.01199024 eigenvalues EBANDS = -2134.44677171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49609340 eV energy without entropy = -368.50808364 energy(sigma->0) = -368.50009015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1704782E-03 (-0.7254925E-06) number of electron 183.9999925 magnetization augmentation part 6.2508279 magnetization Broyden mixing: rms(total) = 0.26003E-03 rms(broyden)= 0.25994E-03 rms(prec ) = 0.31741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9427 8.4562 5.4688 2.9514 2.5114 2.0078 1.1499 1.1499 1.3237 1.3237 1.3654 1.3654 1.0570 1.0570 1.1559 1.1559 0.8782 0.8782 0.8281 0.8281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.06416413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43381459 PAW double counting = 21172.51250741 -21028.99883326 entropy T*S EENTRO = 0.01198491 eigenvalues EBANDS = -2134.44301374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49626388 eV energy without entropy = -368.50824879 energy(sigma->0) = -368.50025885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9163553E-04 (-0.3613940E-06) number of electron 183.9999925 magnetization augmentation part 6.2508634 magnetization Broyden mixing: rms(total) = 0.12651E-03 rms(broyden)= 0.12640E-03 rms(prec ) = 0.17629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9839 8.6299 5.8767 3.4394 2.4643 2.4643 1.9598 1.1245 1.1245 1.2932 1.2932 1.0866 1.0866 1.0611 1.0611 1.1322 1.1069 0.9461 0.8372 0.8451 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.06171191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43356067 PAW double counting = 21172.45103638 -21028.93729427 entropy T*S EENTRO = 0.01198081 eigenvalues EBANDS = -2134.44536754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49635552 eV energy without entropy = -368.50833633 energy(sigma->0) = -368.50034912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6961361E-04 (-0.3767168E-06) number of electron 183.9999925 magnetization augmentation part 6.2508681 magnetization Broyden mixing: rms(total) = 0.18773E-03 rms(broyden)= 0.18768E-03 rms(prec ) = 0.20469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9646 8.7044 6.0021 3.6646 2.4952 2.4952 2.0019 1.1709 1.1709 1.1749 1.1749 1.2645 1.2645 1.0580 1.0580 1.0679 1.0679 0.9922 0.8663 0.8663 0.8484 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.07121834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43362321 PAW double counting = 21172.43880794 -21028.92508875 entropy T*S EENTRO = 0.01197501 eigenvalues EBANDS = -2134.43596455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49642513 eV energy without entropy = -368.50840014 energy(sigma->0) = -368.50041680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1609613E-04 (-0.1329204E-06) number of electron 183.9999925 magnetization augmentation part 6.2508646 magnetization Broyden mixing: rms(total) = 0.10361E-03 rms(broyden)= 0.10358E-03 rms(prec ) = 0.11848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9926 8.7224 6.3552 3.9558 2.6169 2.6169 1.7803 1.7803 1.3282 1.3282 1.1250 1.1250 1.2353 1.2353 1.0904 1.0904 1.0399 1.0399 0.9094 0.9094 0.8413 0.8556 0.8556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.07510833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43364873 PAW double counting = 21172.45243639 -21028.93873393 entropy T*S EENTRO = 0.01197296 eigenvalues EBANDS = -2134.43209738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49644123 eV energy without entropy = -368.50841419 energy(sigma->0) = -368.50043221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1797126E-04 (-0.1499255E-06) number of electron 183.9999925 magnetization augmentation part 6.2508472 magnetization Broyden mixing: rms(total) = 0.11440E-03 rms(broyden)= 0.11433E-03 rms(prec ) = 0.12227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9833 8.8399 6.6804 4.2324 2.7282 2.5045 1.8429 1.8429 1.2652 1.2652 1.1389 1.1389 1.2630 1.2630 1.0785 1.0785 1.1180 0.9971 0.9971 0.8995 0.8995 0.8323 0.8550 0.8550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.07954686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43373838 PAW double counting = 21172.50173360 -21028.98808556 entropy T*S EENTRO = 0.01197107 eigenvalues EBANDS = -2134.42771016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49645920 eV energy without entropy = -368.50843026 energy(sigma->0) = -368.50044955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5306272E-05 (-0.4527941E-07) number of electron 183.9999925 magnetization augmentation part 6.2508472 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15679.80973474 -Hartree energ DENC = -22025.07801544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.43360966 PAW double counting = 21172.47136654 -21028.95769326 entropy T*S EENTRO = 0.01196992 eigenvalues EBANDS = -2134.42914227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49646450 eV energy without entropy = -368.50843442 energy(sigma->0) = -368.50045448 -------------------------------------------------------------------------------------------------------- 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 -57.5132 2 -57.2822 3 -57.8878 4 -57.3401 5 -56.9512 6 -58.2129 7 -92.8047 8 -93.4616 9 -92.6543 10 -91.7362 11 -92.8296 12 -93.2402 13 -93.1224 14 -93.3442 15 -92.6764 16 -92.8966 17 -79.0933 18 -79.0307 19 -80.2848 20 -80.1420 21 -79.1073 22 -79.8466 23 -80.3639 24 -80.3730 25 -70.8915 26 -72.2460 27 -72.7449 28 -72.1227 29 -72.6188 30 -72.3594 31 -41.6594 32 -41.5218 33 -43.3507 34 -41.2127 35 -41.0923 36 -41.3060 37 -41.6586 38 -41.7004 39 -41.6136 40 -44.7549 41 -44.7723 42 -38.6364 43 -40.7919 44 -39.6664 45 -41.3863 46 -39.8084 47 -39.5807 48 -42.6627 49 -42.8765 50 -44.8817 51 -44.8000 52 -41.1394 53 -40.5019 54 -44.5470 55 -46.0472 56 -45.2215 57 -43.4535 58 -42.5405 59 -42.3458 60 -42.3874 61 -44.8948 62 -44.3532 63 -39.9028 64 -40.2722 65 -39.7721 66 -39.6400 67 -39.9905 68 -39.7205 69 -43.1732 70 -43.6998 71 -43.0911 72 -43.1986 E-fermi : -4.3891 XC(G=0): -1.0116 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1954 2.00000 2 -24.9041 2.00000 3 -24.5747 2.00000 4 -24.3868 2.00000 5 -24.1708 2.00000 6 -23.7181 2.00000 7 -23.5487 2.00000 8 -22.9378 2.00000 9 -22.5680 2.00000 10 -20.8804 2.00000 11 -20.5915 2.00000 12 -19.9668 2.00000 13 -19.8541 2.00000 14 -18.3934 2.00000 15 -18.3364 2.00000 16 -17.9021 2.00000 17 -17.1560 2.00000 18 -16.6458 2.00000 19 -16.2564 2.00000 20 -15.9578 2.00000 21 -14.1762 2.00000 22 -13.9657 2.00000 23 -13.4710 2.00000 24 -13.3434 2.00000 25 -13.0149 2.00000 26 -12.8979 2.00000 27 -12.5823 2.00000 28 -12.5280 2.00000 29 -12.3782 2.00000 30 -12.2370 2.00000 31 -11.9139 2.00000 32 -11.8158 2.00000 33 -11.7305 2.00000 34 -11.6331 2.00000 35 -11.5565 2.00000 36 -11.5321 2.00000 37 -11.2964 2.00000 38 -10.7570 2.00000 39 -10.5920 2.00000 40 -10.3873 2.00000 41 -10.2376 2.00000 42 -10.1921 2.00000 43 -10.0530 2.00000 44 -9.9601 2.00000 45 -9.8477 2.00000 46 -9.8094 2.00000 47 -9.7558 2.00000 48 -9.6611 2.00000 49 -9.4878 2.00000 50 -9.3701 2.00000 51 -9.3117 2.00000 52 -9.1859 2.00000 53 -9.1230 2.00000 54 -8.9628 2.00000 55 -8.8788 2.00000 56 -8.8419 2.00000 57 -8.7847 2.00000 58 -8.5579 2.00000 59 -8.5374 2.00000 60 -8.4919 2.00000 61 -8.3933 2.00000 62 -8.2421 2.00000 63 -8.1239 2.00000 64 -8.0960 2.00000 65 -7.9569 2.00000 66 -7.8289 2.00000 67 -7.7416 2.00000 68 -7.6589 2.00000 69 -7.6328 2.00000 70 -7.6121 2.00000 71 -7.5428 2.00000 72 -7.3023 2.00000 73 -7.2732 2.00000 74 -7.2085 2.00000 75 -7.0968 2.00000 76 -7.0018 2.00000 77 -6.9447 2.00000 78 -6.7792 2.00000 79 -6.7328 2.00000 80 -6.5968 2.00000 81 -6.4191 2.00000 82 -6.3371 2.00000 83 -6.3088 2.00000 84 -6.2057 2.00000 85 -6.0962 2.00000 86 -5.8053 2.00000 87 -5.7416 2.00000 88 -5.5295 2.00000 89 -5.4532 2.00000 90 -5.2616 2.00000 91 -4.9287 2.00091 92 -4.5571 1.99909 93 -0.9514 -0.00000 94 -0.6800 -0.00000 95 -0.5293 -0.00000 96 -0.3201 -0.00000 97 -0.3140 -0.00000 98 -0.1767 -0.00000 99 -0.0573 -0.00000 100 0.0527 -0.00000 101 0.1464 -0.00000 102 0.1858 -0.00000 103 0.2115 -0.00000 104 0.2999 -0.00000 105 0.3691 -0.00000 106 0.3960 -0.00000 107 0.4240 -0.00000 108 0.4650 -0.00000 109 0.4985 -0.00000 110 0.5613 -0.00000 111 0.6228 -0.00000 112 0.6608 -0.00000 113 0.6704 -0.00000 114 0.6839 -0.00000 115 0.7430 -0.00000 116 0.7697 -0.00000 117 0.7879 -0.00000 118 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0.089 0.192 -0.020 0.014 0.030 -0.004 -3.096 1.342 -0.070 -0.155 0.028 -0.008 -0.017 0.003 0.089 -0.070 1.590 0.001 -0.007 0.138 -0.004 0.005 0.192 -0.155 0.001 1.590 -0.005 -0.004 0.131 -0.002 -0.020 0.028 -0.007 -0.005 1.611 0.005 -0.002 0.125 0.014 -0.008 0.138 -0.004 0.005 0.012 -0.001 0.001 0.030 -0.017 -0.004 0.131 -0.002 -0.001 0.011 -0.000 -0.004 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4613.49836 5066.82964 5999.46947 579.74136 -457.22608 1013.00930 Hartree 6649.78954 7048.95412 8326.33318 574.92045 -409.13689 1039.35688 E(xc) -729.55177 -730.80153 -730.21096 0.10739 -0.76029 -0.50871 Local -13259.44253-14072.74640-16301.70141 -1166.23564 841.29162 -2068.48229 n-local -71.84743 -47.69079 -68.11038 -5.79530 9.18050 -0.08508 augment 10.73115 8.12701 9.32649 0.45915 1.10688 0.03782 Kinetic 2787.17768 2766.07804 2770.87333 19.41700 19.08127 19.34378 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 13.1177594 51.5128354 18.7424730 2.6143902 3.5370219 2.6717026 in kB 2.3352196 9.1702997 3.3365295 0.4654130 0.6296596 0.4756157 external PRESSURE = 4.9473496 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 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8.16834 7.43170 5.39691 -0.052654 -0.162657 0.272097 9.26923 7.53236 4.02355 0.128685 0.059189 -0.015673 7.53548 7.54090 3.75403 -0.352258 -0.114269 -0.246441 3.60486 9.18308 2.89842 0.047031 -0.002880 0.062818 3.94867 8.72366 4.59446 -0.014561 0.011255 -0.082657 5.09195 8.28479 3.30812 -0.095355 0.090192 0.022313 5.54314 11.66013 1.86021 -0.353689 0.258821 -0.342007 3.43241 11.63873 4.74234 -0.664643 -0.215134 0.339052 11.55621 11.46784 4.15687 -0.725220 -0.792500 1.921787 11.11957 11.84090 6.54923 0.085889 2.638364 2.250374 14.34846 8.68873 6.08249 2.301664 -1.982691 1.803913 13.59813 8.90986 4.15412 -0.029652 -3.407978 -7.449995 10.53088 7.28715 6.98217 0.014171 0.046025 0.203098 12.78566 7.73135 8.06126 -0.769221 0.179800 -0.139864 9.64091 9.45759 8.60959 1.658985 0.230166 0.865850 11.26391 9.74457 9.46141 -1.127481 0.036423 -0.371197 14.29797 11.17317 4.71105 3.247476 3.541490 -3.260557 13.02148 11.43567 5.68470 -0.731628 2.732311 1.054079 19.10064 12.90487 8.18285 0.771323 1.165326 -0.798174 20.31471 12.47976 6.75361 -1.893508 2.548942 0.928630 18.05445 12.49213 4.54411 1.371599 4.231687 -2.318953 16.58456 11.64926 8.47798 -0.777684 -1.040154 20.791496 16.57832 10.89300 7.29410 -4.071754 -13.758783 -6.251882 16.17466 12.41149 7.41013 -5.302610 7.164784 -3.663497 17.60184 16.49021 6.58869 -0.619499 1.142746 -0.162333 17.64129 15.63900 8.13382 0.172248 0.002528 0.168298 16.69376 14.99822 6.79911 -0.767023 -0.208997 -0.206405 19.07926 15.08019 4.18955 0.156840 0.527146 -1.049446 20.44152 16.16013 7.26038 0.020841 -1.399059 -1.426938 19.12788 8.37162 4.81228 0.092687 -0.432405 0.053836 19.99942 7.96340 7.08690 0.117385 -0.247099 0.166974 15.61658 5.86101 5.73216 -0.456132 -0.285863 0.143339 16.57346 7.33317 4.04166 0.106369 -0.087455 0.131450 15.60841 8.33978 8.29227 -0.375077 0.527849 0.117540 16.18455 6.00231 8.30424 0.065040 0.072524 0.092346 17.93665 8.70763 9.71542 0.013265 -0.563677 -0.016665 18.57404 7.16635 9.64446 1.327519 -0.875187 0.338576 18.58915 5.43467 3.99056 0.022919 -0.019477 -0.029428 18.12761 4.45039 5.25830 0.089781 -0.294747 0.190984 ----------------------------------------------------------------------------------- total drift: -0.004068 -0.011051 0.019638 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -368.4964645040 eV energy without entropy= -368.5084344193 energy(sigma->0) = -368.50045448 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.181 2 0.675 1.525 0.018 2.218 3 0.671 1.500 0.017 2.188 4 0.680 1.404 0.011 2.096 5 0.756 1.910 0.036 2.703 6 0.683 1.584 0.019 2.285 7 0.668 0.963 0.334 1.965 8 0.671 0.950 0.311 1.932 9 0.688 0.983 0.289 1.960 10 0.787 1.338 0.477 2.602 11 0.673 0.911 0.188 1.773 12 0.662 0.918 0.323 1.904 13 0.695 1.085 0.417 2.197 14 0.674 0.955 0.266 1.895 15 0.683 1.014 0.262 1.959 16 0.683 0.995 0.241 1.919 17 1.243 2.963 0.011 4.217 18 1.234 2.963 0.004 4.201 19 1.241 2.957 0.010 4.209 20 1.245 2.948 0.011 4.204 21 1.239 3.003 0.012 4.253 22 1.230 2.982 0.004 4.215 23 1.254 2.938 0.012 4.204 24 1.252 2.958 0.011 4.221 25 0.974 2.154 0.006 3.134 26 0.950 2.206 0.012 3.168 27 1.014 2.522 0.021 3.557 28 0.977 2.210 0.006 3.193 29 0.965 2.250 0.014 3.229 30 0.965 2.247 0.014 3.226 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.153 0.006 0.000 0.160 34 0.164 0.002 0.000 0.166 35 0.161 0.002 0.000 0.163 36 0.165 0.002 0.000 0.167 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.163 40 0.158 0.006 0.000 0.164 41 0.160 0.006 0.000 0.166 42 0.134 0.000 0.000 0.134 43 0.171 0.001 0.000 0.172 44 0.174 0.001 0.000 0.175 45 0.193 0.001 0.000 0.194 46 0.150 0.001 0.000 0.151 47 0.145 0.001 0.000 0.146 48 0.149 0.003 0.000 0.152 49 0.154 0.004 0.000 0.158 50 0.187 0.006 0.000 0.193 51 0.178 0.006 0.000 0.184 52 0.152 0.002 0.000 0.154 53 0.132 0.001 0.000 0.133 54 0.179 0.009 0.001 0.188 55 0.248 0.007 0.000 0.255 56 0.230 0.006 0.000 0.237 57 0.208 0.005 0.000 0.213 58 0.167 0.002 0.000 0.169 59 0.161 0.002 0.000 0.163 60 0.165 0.002 0.000 0.167 61 0.161 0.006 0.000 0.168 62 0.142 0.005 0.000 0.146 63 0.151 0.001 0.000 0.152 64 0.154 0.001 0.000 0.154 65 0.156 0.001 0.000 0.156 66 0.150 0.001 0.000 0.151 67 0.156 0.001 0.000 0.156 68 0.151 0.001 0.000 0.152 69 0.157 0.004 0.000 0.161 70 0.170 0.005 0.000 0.175 71 0.161 0.004 0.000 0.165 72 0.163 0.004 0.000 0.168 -------------------------------------------------- tot 33.71 56.96 3.38 94.05 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 651.178 User time (sec): 579.067 System time (sec): 72.111 Elapsed time (sec): 651.095 Maximum memory used (kb): 1294136. Average memory used (kb): N/A Minor page faults: 402283 Major page faults: 0 Voluntary context switches: 11516