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 2024.09.26 22:04:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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 1.65 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 H 15Jun2001 : energy of atom 4 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 0.268 0.475 0.522- 4 1.74 5 1.76 6 1.76 2 0.765 0.478 0.549- 8 1.74 9 1.75 7 1.75 3 0.613 0.436 0.416- 28 1.02 29 1.02 7 1.72 4 0.337 0.590 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.313 0.340 0.527- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.725 0.461 0.412- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.868 0.539 0.576- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.700 0.428 0.659- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.410 0.609 0.439- 19 0.97 4 1.67 11 0.278 0.690 0.556- 4 1.49 12 0.396 0.571 0.640- 4 1.49 13 0.129 0.606 0.495- 5 1.49 14 0.102 0.429 0.588- 5 1.49 15 0.129 0.433 0.389- 5 1.49 16 0.376 0.319 0.432- 6 1.49 17 0.237 0.260 0.519- 6 1.49 18 0.363 0.322 0.633- 6 1.49 19 0.387 0.631 0.367- 10 0.97 20 0.750 0.564 0.349- 7 1.50 21 0.766 0.361 0.358- 7 1.49 22 0.913 0.562 0.467- 8 1.50 23 0.926 0.464 0.643- 8 1.49 24 0.859 0.647 0.638- 8 1.50 25 0.617 0.493 0.677- 9 1.49 26 0.757 0.439 0.762- 9 1.50 27 0.676 0.308 0.644- 9 1.49 28 0.587 0.364 0.383- 3 1.02 29 0.565 0.495 0.426- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.268268720 0.475366210 0.522047480 0.764563560 0.478350190 0.548766830 0.612530450 0.435880090 0.415713560 0.337182570 0.590126410 0.542057380 0.153151540 0.485934710 0.497778480 0.313254270 0.340234180 0.526829920 0.725098940 0.460954860 0.412477670 0.867732340 0.539486950 0.576014150 0.700127670 0.427695490 0.659289890 0.410443660 0.609322100 0.439229370 0.278477680 0.689563400 0.555694430 0.396096690 0.571019780 0.639818930 0.128854880 0.606412980 0.495033840 0.102039950 0.428640540 0.587788490 0.128723180 0.433224960 0.389137590 0.375544790 0.319485140 0.431863770 0.237390780 0.260025730 0.519072970 0.362855670 0.322395660 0.633162100 0.386937730 0.631306040 0.367007220 0.750051870 0.563748130 0.349345690 0.766040240 0.361324860 0.357980420 0.912549770 0.562174430 0.466957600 0.926054360 0.463957390 0.642946140 0.859001230 0.646951310 0.638170220 0.616817210 0.493257350 0.677498410 0.756744030 0.438597050 0.761530680 0.675936540 0.307924390 0.644283530 0.587192880 0.364288570 0.383394910 0.564770730 0.495319490 0.425528920 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 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= -0.514E-26a.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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.26826872 0.47536621 0.52204748 0.76456356 0.47835019 0.54876683 0.61253045 0.43588009 0.41571356 0.33718257 0.59012641 0.54205738 0.15315154 0.48593471 0.49777848 0.31325427 0.34023418 0.52682992 0.72509894 0.46095486 0.41247767 0.86773234 0.53948695 0.57601415 0.70012767 0.42769549 0.65928989 0.41044366 0.60932210 0.43922937 0.27847768 0.68956340 0.55569443 0.39609669 0.57101978 0.63981893 0.12885488 0.60641298 0.49503384 0.10203995 0.42864054 0.58778849 0.12872318 0.43322496 0.38913759 0.37554479 0.31948514 0.43186377 0.23739078 0.26002573 0.51907297 0.36285567 0.32239566 0.63316210 0.38693773 0.63130604 0.36700722 0.75005187 0.56374813 0.34934569 0.76604024 0.36132486 0.35798042 0.91254977 0.56217443 0.46695760 0.92605436 0.46395739 0.64294614 0.85900123 0.64695131 0.63817022 0.61681721 0.49325735 0.67749841 0.75674403 0.43859705 0.76153068 0.67593654 0.30792439 0.64428353 0.58719288 0.36428857 0.38339491 0.56477073 0.49531949 0.42552892 position of ions in cartesian coordinates (Angst): 4.02403080 5.70439452 6.26456976 11.46845340 5.74020228 6.58520196 9.18795675 5.23056108 4.98856272 5.05773855 7.08151692 6.50468856 2.29727310 5.83121652 5.97334176 4.69881405 4.08281016 6.32195904 10.87648410 5.53145832 4.94973204 13.01598510 6.47384340 6.91216980 10.50191505 5.13234588 7.91147868 6.15665490 7.31186520 5.27075244 4.17716520 8.27476080 6.66833316 5.94145035 6.85223736 7.67782716 1.93282320 7.27695576 5.94040608 1.53059925 5.14368648 7.05346188 1.93084770 5.19869952 4.66965108 5.63317185 3.83382168 5.18236524 3.56086170 3.12030876 6.22887564 5.44283505 3.86874792 7.59794520 5.80406595 7.57567248 4.40408664 11.25077805 6.76497756 4.19214828 11.49060360 4.33589832 4.29576504 13.68824655 6.74609316 5.60349120 13.89081540 5.56748868 7.71535368 12.88501845 7.76341572 7.65804264 9.25225815 5.91908820 8.12998092 11.35116045 5.26316460 9.13836816 10.13904810 3.69509268 7.73140236 8.80789320 4.37146284 4.60073892 8.47156095 5.94383388 5.10634704 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2424 Maximum index for augmentation-charges 4348 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4038116E+03 (-0.1591662E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3247.39716662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48825084 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00160837 eigenvalues EBANDS = -342.58621109 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.81162913 eV energy without entropy = 403.81323750 energy(sigma->0) = 403.81216526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.4168424E+03 (-0.3982195E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3247.39716662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48825084 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00318268 eigenvalues EBANDS = -759.43337229 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.03074102 eV energy without entropy = -13.03392370 energy(sigma->0) = -13.03180192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1271415E+03 (-0.1264701E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3247.39716662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48825084 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01339352 eigenvalues EBANDS = -886.58513189 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.17228978 eV energy without entropy = -140.18568330 energy(sigma->0) = -140.17675429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8814049E+01 (-0.8794717E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3247.39716662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48825084 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01916676 eigenvalues EBANDS = -895.40495444 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98633910 eV energy without entropy = -149.00550585 energy(sigma->0) = -148.99272802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2430672E+00 (-0.2429552E+00) number of electron 64.0000009 magnetization augmentation part 1.0292306 magnetization Broyden mixing: rms(total) = 0.24785E+01 rms(broyden)= 0.24774E+01 rms(prec ) = 0.27929E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3247.39716662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48825084 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01951515 eigenvalues EBANDS = -895.64837001 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22940627 eV energy without entropy = -149.24892142 energy(sigma->0) = -149.23591132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1241953E+02 (-0.3769075E+01) number of electron 64.0000008 magnetization augmentation part 0.5827822 magnetization Broyden mixing: rms(total) = 0.13093E+01 rms(broyden)= 0.13091E+01 rms(prec ) = 0.14016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 1.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3361.18570886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.34805084 PAW double counting = 3165.22319783 -3066.52390998 entropy T*S EENTRO = 0.02721218 eigenvalues EBANDS = -775.98769732 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.80988106 eV energy without entropy = -136.83709324 energy(sigma->0) = -136.81895179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1451863E+01 (-0.4732012E+00) number of electron 64.0000008 magnetization augmentation part 0.4614189 magnetization Broyden mixing: rms(total) = 0.60132E+00 rms(broyden)= 0.60112E+00 rms(prec ) = 0.66357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 1.2525 1.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3405.19152540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09431537 PAW double counting = 5298.80638764 -5200.58523015 entropy T*S EENTRO = 0.02384352 eigenvalues EBANDS = -733.79478358 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.35801833 eV energy without entropy = -135.38186186 energy(sigma->0) = -135.36596618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6292285E+00 (-0.9200217E-01) number of electron 64.0000008 magnetization augmentation part 0.4916839 magnetization Broyden mixing: rms(total) = 0.20985E+00 rms(broyden)= 0.20983E+00 rms(prec ) = 0.25016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 2.2264 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3425.89396092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96041161 PAW double counting = 6195.06494538 -6097.04348627 entropy T*S EENTRO = 0.02004176 eigenvalues EBANDS = -714.12571565 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.72878983 eV energy without entropy = -134.74883159 energy(sigma->0) = -134.73547042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1544921E+00 (-0.2942143E-01) number of electron 64.0000009 magnetization augmentation part 0.4977354 magnetization Broyden mixing: rms(total) = 0.59884E-01 rms(broyden)= 0.59839E-01 rms(prec ) = 0.95154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.2097 1.1579 1.1579 0.9741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3447.23595976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.45379365 PAW double counting = 6655.84266298 -6557.95700157 entropy T*S EENTRO = 0.01751339 eigenvalues EBANDS = -693.98428067 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57429773 eV energy without entropy = -134.59181112 energy(sigma->0) = -134.58013552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1952532E-01 (-0.5008233E-02) number of electron 64.0000009 magnetization augmentation part 0.4917190 magnetization Broyden mixing: rms(total) = 0.39962E-01 rms(broyden)= 0.39943E-01 rms(prec ) = 0.67975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 1.9851 1.9851 0.9552 1.1721 1.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3454.30067140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.73100955 PAW double counting = 6653.85453788 -6555.96233515 entropy T*S EENTRO = 0.01638953 eigenvalues EBANDS = -687.18267707 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55477241 eV energy without entropy = -134.57116194 energy(sigma->0) = -134.56023558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.8646387E-02 (-0.9253257E-03) number of electron 64.0000009 magnetization augmentation part 0.4909530 magnetization Broyden mixing: rms(total) = 0.17566E-01 rms(broyden)= 0.17563E-01 rms(prec ) = 0.43103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 2.4831 2.4831 1.0261 1.0261 1.1356 1.1356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3459.62716522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.87312089 PAW double counting = 6615.33083089 -6517.40555515 entropy T*S EENTRO = 0.01769982 eigenvalues EBANDS = -682.02403151 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54612602 eV energy without entropy = -134.56382584 energy(sigma->0) = -134.55202596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5261857E-02 (-0.8576270E-03) number of electron 64.0000009 magnetization augmentation part 0.4908365 magnetization Broyden mixing: rms(total) = 0.12682E-01 rms(broyden)= 0.12679E-01 rms(prec ) = 0.27441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6124 2.9956 2.5773 0.9319 1.2066 1.2066 1.1844 1.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3466.38999194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.08888052 PAW double counting = 6600.94998175 -6503.00731621 entropy T*S EENTRO = 0.01789838 eigenvalues EBANDS = -675.48929091 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54086416 eV energy without entropy = -134.55876254 energy(sigma->0) = -134.54683029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4271607E-02 (-0.5090988E-03) number of electron 64.0000009 magnetization augmentation part 0.4906007 magnetization Broyden mixing: rms(total) = 0.99371E-02 rms(broyden)= 0.99350E-02 rms(prec ) = 0.17163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7005 3.7798 2.3915 2.1989 1.1256 1.1256 0.9353 1.0237 1.0237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3470.24009005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13048231 PAW double counting = 6571.82976045 -6473.87291428 entropy T*S EENTRO = 0.01668071 eigenvalues EBANDS = -671.69802917 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54513577 eV energy without entropy = -134.56181648 energy(sigma->0) = -134.55069601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5946379E-02 (-0.2045476E-03) number of electron 64.0000009 magnetization augmentation part 0.4910769 magnetization Broyden mixing: rms(total) = 0.63573E-02 rms(broyden)= 0.63552E-02 rms(prec ) = 0.10220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8170 4.8349 2.6521 2.2454 0.9689 0.9689 1.2270 1.2270 1.1142 1.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3472.61668586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17055099 PAW double counting = 6578.58591563 -6480.62954320 entropy T*S EENTRO = 0.01677654 eigenvalues EBANDS = -669.36707050 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55108215 eV energy without entropy = -134.56785869 energy(sigma->0) = -134.55667433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5443467E-02 (-0.1894187E-03) number of electron 64.0000009 magnetization augmentation part 0.4916406 magnetization Broyden mixing: rms(total) = 0.50050E-02 rms(broyden)= 0.50016E-02 rms(prec ) = 0.71491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8247 5.6012 2.5494 2.3384 1.2272 1.2272 1.2518 0.9791 0.9791 1.0471 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.49207591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16639928 PAW double counting = 6577.82966977 -6479.87424874 entropy T*S EENTRO = 0.01766052 eigenvalues EBANDS = -668.49290479 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55652562 eV energy without entropy = -134.57418613 energy(sigma->0) = -134.56241246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3371445E-02 (-0.3595613E-04) number of electron 64.0000009 magnetization augmentation part 0.4914226 magnetization Broyden mixing: rms(total) = 0.35610E-02 rms(broyden)= 0.35603E-02 rms(prec ) = 0.50948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9290 6.3317 3.0004 2.3356 2.0137 1.0817 1.0817 1.2363 1.2363 1.0439 0.9288 0.9288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.69167881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16133158 PAW double counting = 6583.39647642 -6485.44176028 entropy T*S EENTRO = 0.01742951 eigenvalues EBANDS = -668.29066974 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55989706 eV energy without entropy = -134.57732657 energy(sigma->0) = -134.56570690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3359639E-02 (-0.5051454E-04) number of electron 64.0000009 magnetization augmentation part 0.4912443 magnetization Broyden mixing: rms(total) = 0.12962E-02 rms(broyden)= 0.12946E-02 rms(prec ) = 0.23151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0071 7.2340 3.4919 2.3628 2.3628 1.0769 1.0769 1.1990 1.1990 1.1138 0.9417 1.0134 1.0134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.78865805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15052512 PAW double counting = 6586.62131162 -6488.66697761 entropy T*S EENTRO = 0.01721560 eigenvalues EBANDS = -668.18564764 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56325670 eV energy without entropy = -134.58047230 energy(sigma->0) = -134.56899523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1301408E-02 (-0.9394020E-05) number of electron 64.0000009 magnetization augmentation part 0.4910862 magnetization Broyden mixing: rms(total) = 0.15235E-02 rms(broyden)= 0.15231E-02 rms(prec ) = 0.20274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0267 7.6825 3.6081 2.3737 2.3737 1.1020 1.1020 1.2146 1.2146 1.3910 1.3910 0.9306 0.9818 0.9818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.85897225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14965232 PAW double counting = 6586.20055574 -6488.24669771 entropy T*S EENTRO = 0.01725836 eigenvalues EBANDS = -668.11532882 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56455811 eV energy without entropy = -134.58181647 energy(sigma->0) = -134.57031089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7827620E-03 (-0.4591267E-05) number of electron 64.0000009 magnetization augmentation part 0.4909988 magnetization Broyden mixing: rms(total) = 0.63608E-03 rms(broyden)= 0.63586E-03 rms(prec ) = 0.97650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0880 8.1314 4.1264 2.6212 2.6212 2.0002 1.0928 1.0928 1.1849 1.1849 1.2300 0.9428 0.9428 1.0301 1.0301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.90747150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15035723 PAW double counting = 6583.87145767 -6485.91742629 entropy T*S EENTRO = 0.01730271 eigenvalues EBANDS = -668.06853494 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56534087 eV energy without entropy = -134.58264357 energy(sigma->0) = -134.57110844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3567805E-03 (-0.4151183E-05) number of electron 64.0000009 magnetization augmentation part 0.4911613 magnetization Broyden mixing: rms(total) = 0.77866E-03 rms(broyden)= 0.77839E-03 rms(prec ) = 0.92733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0865 8.2239 4.6454 2.5908 2.5908 1.8964 1.4485 1.4485 1.1182 1.1182 1.2016 1.2016 0.9464 0.9464 0.9607 0.9607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.85857391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14795423 PAW double counting = 6582.72200151 -6484.76754662 entropy T*S EENTRO = 0.01736156 eigenvalues EBANDS = -668.11586866 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56569765 eV energy without entropy = -134.58305921 energy(sigma->0) = -134.57148484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8965441E-04 (-0.9088612E-06) number of electron 64.0000009 magnetization augmentation part 0.4911879 magnetization Broyden mixing: rms(total) = 0.31716E-03 rms(broyden)= 0.31693E-03 rms(prec ) = 0.41215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0938 8.5949 5.1438 2.9630 2.5411 2.1503 1.2485 1.2485 1.0827 1.0827 1.1764 1.1764 0.9537 0.9745 0.9745 1.0950 1.0950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.87358462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14870433 PAW double counting = 6583.42603414 -6485.47150781 entropy T*S EENTRO = 0.01730876 eigenvalues EBANDS = -668.10171636 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56578730 eV energy without entropy = -134.58309607 energy(sigma->0) = -134.57155689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.4097360E-04 (-0.3258227E-06) number of electron 64.0000009 magnetization augmentation part 0.4911718 magnetization Broyden mixing: rms(total) = 0.24076E-03 rms(broyden)= 0.24069E-03 rms(prec ) = 0.29764E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0957 8.7410 5.4131 3.0223 2.3918 2.0196 1.5826 1.5826 1.1086 1.1086 1.2250 1.2250 1.2272 1.0438 1.0438 0.9491 0.9491 0.9939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.87521821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14875296 PAW double counting = 6583.24011691 -6485.28560767 entropy T*S EENTRO = 0.01730267 eigenvalues EBANDS = -668.10014919 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56582828 eV energy without entropy = -134.58313094 energy(sigma->0) = -134.57159583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3523985E-04 (-0.2637315E-06) number of electron 64.0000009 magnetization augmentation part 0.4911390 magnetization Broyden mixing: rms(total) = 0.15009E-03 rms(broyden)= 0.14999E-03 rms(prec ) = 0.18888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1477 8.9671 6.1201 3.4143 2.5615 2.3083 2.3083 1.2093 1.2093 1.0839 1.0839 1.1732 1.1732 1.1148 1.1148 0.9815 0.9815 0.9563 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.88195566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14895329 PAW double counting = 6583.74813462 -6485.79377058 entropy T*S EENTRO = 0.01729686 eigenvalues EBANDS = -668.09349631 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56586352 eV energy without entropy = -134.58316038 energy(sigma->0) = -134.57162914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.2170032E-04 (-0.2884544E-06) number of electron 64.0000009 magnetization augmentation part 0.4911091 magnetization Broyden mixing: rms(total) = 0.22410E-03 rms(broyden)= 0.22406E-03 rms(prec ) = 0.25196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0926 8.9658 6.2338 3.4312 2.6020 2.1893 2.1893 1.2929 1.2929 1.1026 1.1026 1.1715 1.1715 1.2066 1.2066 0.9696 0.9696 0.9191 0.8712 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.88348244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14893595 PAW double counting = 6583.89400426 -6485.93959261 entropy T*S EENTRO = 0.01728288 eigenvalues EBANDS = -668.09200750 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56588522 eV energy without entropy = -134.58316809 energy(sigma->0) = -134.57164618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1357050E-05 (-0.8382570E-07) number of electron 64.0000009 magnetization augmentation part 0.4911091 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.64298282 -Hartree energ DENC = -3473.88202698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14882836 PAW double counting = 6583.75819101 -6485.80374998 entropy T*S EENTRO = 0.01729215 eigenvalues EBANDS = -668.09339539 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56588657 eV energy without entropy = -134.58317872 energy(sigma->0) = -134.57165062 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.3876 2 -71.9113 3 -72.1457 4 -93.2910 5 -92.9560 6 -93.0436 7 -92.7233 8 -92.6612 9 -92.5924 10 -80.1660 11 -40.1622 12 -40.0914 13 -40.1881 14 -40.0386 15 -40.0544 16 -40.1612 17 -40.3016 18 -40.1812 19 -44.4786 20 -39.6456 21 -39.6710 22 -39.9263 23 -39.8061 24 -39.7875 25 -39.6999 26 -39.7648 27 -39.7526 28 -42.8515 29 -42.6981 E-fermi : -5.0560 XC(G=0): -1.8708 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2.00000 3 -20.1419 2.00000 4 -19.5663 2.00000 5 -13.5336 2.00000 6 -13.0134 2.00000 7 -12.7333 2.00000 8 -12.6663 2.00000 9 -12.1792 2.00000 10 -11.3416 2.00000 11 -11.1756 2.00000 12 -10.7584 2.00000 13 -9.3729 2.00000 14 -9.2853 2.00000 15 -9.0842 2.00000 16 -8.8743 2.00000 17 -8.7375 2.00000 18 -8.3901 2.00000 19 -8.2019 2.00000 20 -8.0041 2.00000 21 -7.8175 2.00000 22 -7.6456 2.00000 23 -7.4290 2.00000 24 -7.2975 2.00000 25 -7.2495 2.00000 26 -7.2262 2.00000 27 -7.1453 2.00000 28 -6.9594 2.00000 29 -6.8931 2.00000 30 -5.8260 2.00000 31 -5.4390 2.02084 32 -5.2154 1.97875 33 -0.6116 -0.00000 34 -0.2445 -0.00000 35 0.0058 -0.00000 36 0.1517 -0.00000 37 0.2059 -0.00000 38 0.4229 0.00000 39 0.5007 0.00000 40 0.6011 0.00000 41 0.7172 0.00000 42 0.8146 0.00000 43 0.8662 0.00000 44 0.9399 0.00000 45 1.0103 0.00000 46 1.0188 0.00000 47 1.0718 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.794 16.561 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.561 19.885 -0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 -0.000 -7.145 -0.002 -0.001 -9.867 -0.004 -0.002 -0.000 -0.000 -0.002 -7.096 -0.008 -0.004 -9.790 -0.013 -0.000 -0.000 -0.001 -0.008 -7.144 -0.002 -0.013 -9.867 0.000 0.001 -9.867 -0.004 -0.002 -12.970 -0.006 -0.002 0.000 0.000 -0.004 -9.790 -0.013 -0.006 -12.851 -0.020 -0.000 -0.000 -0.002 -0.013 -9.867 -0.002 -0.020 -12.969 total augmentation occupancy for first ion, spin component: 1 7.508 -3.434 -0.019 -0.003 0.017 0.004 -0.001 -0.006 -3.434 1.647 0.028 0.007 -0.011 -0.004 0.000 0.004 -0.019 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006 -0.003 0.007 0.014 2.058 0.054 -0.008 -0.243 -0.033 0.017 -0.011 0.023 0.054 2.351 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2169.75566 -213.53794 -222.57664 195.40611 -66.41454 16.63222 Hartree 2510.09994 495.65019 468.12714 103.81078 -51.23433 8.65472 E(xc) -230.17136 -230.82416 -230.75284 0.19736 -0.02189 0.12226 Local -5319.72682 -936.31762 -899.32191 -295.69006 118.06492 -20.16346 n-local 108.82727 106.69568 104.37915 1.34979 0.65203 0.28806 augment -20.35016 -20.08268 -20.90135 0.08001 0.22361 -0.27223 Kinetic 772.57482 789.56788 792.25402 -5.00453 -1.30634 -5.25407 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5213494 -3.3793629 -3.3231488 0.1494576 -0.0365369 0.0075002 in kB -2.6119566 -2.5066382 -2.4649415 0.1108600 -0.0271012 0.0055633 external PRESSURE = -2.5278454 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.490E+02 0.226E+02 -.181E+02 -.490E+02 -.212E+02 0.185E+02 0.307E-01 -.140E+01 -.385E+00 -.584E-04 0.164E-03 -.104E-03 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0.727E+01 0.445E+02 -.140E+02 -.802E+01 -.474E+02 0.136E+02 0.754E+00 0.294E+01 0.367E+00 0.113E-05 -.466E-04 0.128E-04 0.294E+02 0.720E+02 0.394E+02 -.321E+02 -.781E+02 -.421E+02 0.270E+01 0.614E+01 0.272E+01 -.132E-03 -.257E-03 -.133E-03 0.449E+02 -.458E+02 0.354E+01 -.501E+02 0.509E+02 -.266E+01 0.513E+01 -.508E+01 -.879E+00 -.201E-03 0.190E-03 0.121E-04 ----------------------------------------------------------------------------------------------- 0.299E+02 -.444E+01 0.148E+02 -.121E-12 -.639E-13 0.457E-13 -.300E+02 0.442E+01 -.148E+02 -.122E-02 0.905E-03 -.155E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02403 5.70439 6.26457 -0.005902 -0.018229 -0.013742 11.46845 5.74020 6.58520 -0.011805 0.003483 -0.025179 9.18796 5.23056 4.98856 -0.054566 -0.053915 -0.024616 5.05774 7.08152 6.50469 0.036808 0.007386 -0.005037 2.29727 5.83122 5.97334 0.006202 0.008101 -0.002860 4.69881 4.08281 6.32196 0.005773 0.002096 -0.001665 10.87648 5.53146 4.94973 0.018243 0.015048 0.008423 13.01599 6.47384 6.91217 -0.001831 0.003551 0.003102 10.50192 5.13235 7.91148 -0.002680 0.000108 0.008716 6.15665 7.31187 5.27075 -0.024032 -0.015672 -0.016153 4.17717 8.27476 6.66833 0.014160 -0.008315 -0.005152 5.94145 6.85224 7.67783 0.009524 -0.006026 0.009603 1.93282 7.27696 5.94041 0.000210 0.009412 -0.006352 1.53060 5.14369 7.05346 0.000747 -0.001011 0.001399 1.93085 5.19870 4.66965 0.002031 -0.000871 -0.003195 5.63317 3.83382 5.18237 -0.002296 -0.001277 -0.000150 3.56086 3.12031 6.22888 -0.002123 -0.002342 0.005577 5.44284 3.86875 7.59795 0.005984 0.000841 0.002622 5.80407 7.57567 4.40409 0.034800 -0.015348 0.034088 11.25078 6.76498 4.19215 -0.000562 -0.000471 0.000335 11.49060 4.33590 4.29577 -0.010332 -0.007086 -0.004256 13.68825 6.74609 5.60349 0.000315 0.000064 -0.000537 13.89082 5.56749 7.71535 -0.009652 -0.004948 0.004083 12.88502 7.76342 7.65804 -0.003828 0.005564 0.002206 9.25226 5.91909 8.12998 -0.007683 0.001893 -0.003614 11.35116 5.26316 9.13837 -0.000999 0.001499 0.000442 10.13905 3.69509 7.73140 0.002387 -0.004799 0.000280 8.80789 4.37146 4.60074 0.007550 0.057748 0.023311 8.47156 5.94383 5.10635 -0.006443 0.023517 0.008320 ----------------------------------------------------------------------------------- total drift: -0.008956 -0.016755 -0.003857 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5658865748 eV energy without entropy= -134.5831787228 energy(sigma->0) = -134.57165062 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.956 2.250 0.013 3.219 4 0.681 0.969 0.261 1.911 5 0.693 0.988 0.167 1.848 6 0.693 0.993 0.164 1.849 7 0.679 0.982 0.240 1.901 8 0.691 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.246 2.938 0.010 4.195 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.160 0.004 0.000 0.165 29 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 148.933 User time (sec): 147.773 System time (sec): 1.160 Elapsed time (sec): 149.076 Maximum memory used (kb): 1186252. Average memory used (kb): N/A Minor page faults: 157845 Major page faults: 0 Voluntary context switches: 2033