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 21:46:17 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 7 1.75 9 1.75 3 0.612 0.436 0.416- 28 1.01 29 1.02 7 1.72 4 0.337 0.590 0.542- 12 1.49 11 1.49 10 1.66 1 1.74 5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.50 1 1.76 6 0.313 0.340 0.527- 17 1.49 18 1.49 16 1.49 1 1.76 7 0.725 0.461 0.412- 20 1.49 21 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- 27 1.49 25 1.49 26 1.50 2 1.75 10 0.410 0.610 0.439- 19 0.97 4 1.66 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 1.50 16 0.376 0.320 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 1.49 21 0.766 0.361 0.358- 7 1.50 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 0.678- 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 1.01 29 0.565 0.495 0.425- 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) 0.268245490 0.475199850 0.521990780 0.764562560 0.478324440 0.548645630 0.612356190 0.435854080 0.415714080 0.337265880 0.590199250 0.541883860 0.153164290 0.485867460 0.497827340 0.313265580 0.340210190 0.526807580 0.725221220 0.461053520 0.412497290 0.867783230 0.539486160 0.576101930 0.700094040 0.427665030 0.659373790 0.410128970 0.609534640 0.439326810 0.278455020 0.689679610 0.555622580 0.396193920 0.571000240 0.639914070 0.128885970 0.606365380 0.495075300 0.102043580 0.428598190 0.587838050 0.128768140 0.433193030 0.389099540 0.375567090 0.319504080 0.431863390 0.237381750 0.260005310 0.519000120 0.362907040 0.322364100 0.633237870 0.386938450 0.631289770 0.367013470 0.750005270 0.563736380 0.349383250 0.766129440 0.361294810 0.357982480 0.912526400 0.562206910 0.466883010 0.926089420 0.464017340 0.642920200 0.858986390 0.646964200 0.638166750 0.616791650 0.493281820 0.677545040 0.756706580 0.438616010 0.761536370 0.675877290 0.307968750 0.644269180 0.587324980 0.364299080 0.383417900 0.564768120 0.495188730 0.425482920 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) 0.26824549 0.47519985 0.52199078 0.76456256 0.47832444 0.54864563 0.61235619 0.43585408 0.41571408 0.33726588 0.59019925 0.54188386 0.15316429 0.48586746 0.49782734 0.31326558 0.34021019 0.52680758 0.72522122 0.46105352 0.41249729 0.86778323 0.53948616 0.57610193 0.70009404 0.42766503 0.65937379 0.41012897 0.60953464 0.43932681 0.27845502 0.68967961 0.55562258 0.39619392 0.57100024 0.63991407 0.12888597 0.60636538 0.49507530 0.10204358 0.42859819 0.58783805 0.12876814 0.43319303 0.38909954 0.37556709 0.31950408 0.43186339 0.23738175 0.26000531 0.51900012 0.36290704 0.32236410 0.63323787 0.38693845 0.63128977 0.36701347 0.75000527 0.56373638 0.34938325 0.76612944 0.36129481 0.35798248 0.91252640 0.56220691 0.46688301 0.92608942 0.46401734 0.64292020 0.85898639 0.64696420 0.63816675 0.61679165 0.49328182 0.67754504 0.75670658 0.43861601 0.76153637 0.67587729 0.30796875 0.64426918 0.58732498 0.36429908 0.38341790 0.56476812 0.49518873 0.42548292 position of ions in cartesian coordinates (Angst): 4.02368235 5.70239820 6.26388936 11.46843840 5.73989328 6.58374756 9.18534285 5.23024896 4.98856896 5.05898820 7.08239100 6.50260632 2.29746435 5.83040952 5.97392808 4.69898370 4.08252228 6.32169096 10.87831830 5.53264224 4.94996748 13.01674845 6.47383392 6.91322316 10.50141060 5.13198036 7.91248548 6.15193455 7.31441568 5.27192172 4.17682530 8.27615532 6.66747096 5.94290880 6.85200288 7.67896884 1.93328955 7.27638456 5.94090360 1.53065370 5.14317828 7.05405660 1.93152210 5.19831636 4.66919448 5.63350635 3.83404896 5.18236068 3.56072625 3.12006372 6.22800144 5.44360560 3.86836920 7.59885444 5.80407675 7.57547724 4.40416164 11.25007905 6.76483656 4.19259900 11.49194160 4.33553772 4.29578976 13.68789600 6.74648292 5.60259612 13.89134130 5.56820808 7.71504240 12.88479585 7.76357040 7.65800100 9.25187475 5.91938184 8.13054048 11.35059870 5.26339212 9.13843644 10.13815935 3.69562500 7.73123016 8.80987470 4.37158896 4.60101480 8.47152180 5.94226476 5.10579504 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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 2422 Maximum index for augmentation-charges 4342 (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) : 0.4039451E+03 (-0.1591754E+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 = 1733.68024408 -Hartree energ DENC = -3247.20536744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49436395 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00173578 eigenvalues EBANDS = -342.68783579 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.94505057 eV energy without entropy = 403.94678635 energy(sigma->0) = 403.94562916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.4169560E+03 (-0.3983481E+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 = 1733.68024408 -Hartree energ DENC = -3247.20536744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49436395 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00320236 eigenvalues EBANDS = -759.64875978 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.01093528 eV energy without entropy = -13.01413764 energy(sigma->0) = -13.01200273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1271766E+03 (-0.1265068E+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 = 1733.68024408 -Hartree energ DENC = -3247.20536744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49436395 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01363485 eigenvalues EBANDS = -886.83576065 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.18750366 eV energy without entropy = -140.20113851 energy(sigma->0) = -140.19204861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8812592E+01 (-0.8793414E+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 = 1733.68024408 -Hartree energ DENC = -3247.20536744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49436395 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01979731 eigenvalues EBANDS = -895.65451514 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.00009568 eV energy without entropy = -149.01989299 energy(sigma->0) = -149.00669478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2427219E+00 (-0.2426101E+00) number of electron 64.0000015 magnetization augmentation part 1.0312142 magnetization Broyden mixing: rms(total) = 0.24794E+01 rms(broyden)= 0.24783E+01 rms(prec ) = 0.27939E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3247.20536744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49436395 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02015559 eigenvalues EBANDS = -895.89759528 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.24281755 eV energy without entropy = -149.26297314 energy(sigma->0) = -149.24953608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1243492E+02 (-0.3772966E+01) number of electron 64.0000012 magnetization augmentation part 0.5849165 magnetization Broyden mixing: rms(total) = 0.13098E+01 rms(broyden)= 0.13096E+01 rms(prec ) = 0.14021E+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 = 1733.68024408 -Hartree energ DENC = -3361.06996213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35887365 PAW double counting = 3165.42842457 -3066.73099044 entropy T*S EENTRO = 0.02687827 eigenvalues EBANDS = -776.14735601 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.80789657 eV energy without entropy = -136.83477484 energy(sigma->0) = -136.81685600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1450513E+01 (-0.4755911E+00) number of electron 64.0000012 magnetization augmentation part 0.4629090 magnetization Broyden mixing: rms(total) = 0.60139E+00 rms(broyden)= 0.60119E+00 rms(prec ) = 0.66366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 1.2577 1.3919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3405.14017338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.10914016 PAW double counting = 5300.51371259 -5202.29607705 entropy T*S EENTRO = 0.02455170 eigenvalues EBANDS = -733.89477286 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.35738332 eV energy without entropy = -135.38193502 energy(sigma->0) = -135.36556722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6289030E+00 (-0.9196566E-01) number of electron 64.0000013 magnetization augmentation part 0.4931944 magnetization Broyden mixing: rms(total) = 0.21054E+00 rms(broyden)= 0.21052E+00 rms(prec ) = 0.25090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 2.2268 1.1141 1.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3425.77297528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96949898 PAW double counting = 6192.83452529 -6094.81592737 entropy T*S EENTRO = 0.02028880 eigenvalues EBANDS = -714.29012627 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.72848032 eV energy without entropy = -134.74876912 energy(sigma->0) = -134.73524326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1552643E+00 (-0.2964850E-01) number of electron 64.0000013 magnetization augmentation part 0.4994430 magnetization Broyden mixing: rms(total) = 0.59834E-01 rms(broyden)= 0.59788E-01 rms(prec ) = 0.95140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 2.2114 1.1565 1.1565 0.9676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3447.14572366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.46664470 PAW double counting = 6655.44597979 -6557.56344988 entropy T*S EENTRO = 0.01795466 eigenvalues EBANDS = -694.12085716 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57321602 eV energy without entropy = -134.59117069 energy(sigma->0) = -134.57920091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1939510E-01 (-0.4908236E-02) number of electron 64.0000013 magnetization augmentation part 0.4934935 magnetization Broyden mixing: rms(total) = 0.40036E-01 rms(broyden)= 0.40017E-01 rms(prec ) = 0.68199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 1.9794 1.9794 0.9520 1.1698 1.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3454.15472550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.74237331 PAW double counting = 6654.23833287 -6556.34970785 entropy T*S EENTRO = 0.01709449 eigenvalues EBANDS = -687.37342377 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55382093 eV energy without entropy = -134.57091542 energy(sigma->0) = -134.55951909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.8779537E-02 (-0.9678021E-03) number of electron 64.0000013 magnetization augmentation part 0.4925023 magnetization Broyden mixing: rms(total) = 0.17559E-01 rms(broyden)= 0.17555E-01 rms(prec ) = 0.43162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 2.5023 2.5023 1.0104 1.0104 1.1293 1.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3459.56584195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.88729750 PAW double counting = 6616.41160471 -6518.49009818 entropy T*S EENTRO = 0.01852648 eigenvalues EBANDS = -682.13276548 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54504139 eV energy without entropy = -134.56356787 energy(sigma->0) = -134.55121688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5422491E-02 (-0.8117333E-03) number of electron 64.0000013 magnetization augmentation part 0.4924814 magnetization Broyden mixing: rms(total) = 0.12695E-01 rms(broyden)= 0.12693E-01 rms(prec ) = 0.27496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6189 2.9875 2.5955 0.9473 1.2253 1.2253 1.1758 1.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3466.30727945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.10107672 PAW double counting = 6601.08852811 -6503.14864380 entropy T*S EENTRO = 0.01850071 eigenvalues EBANDS = -675.61803670 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53961890 eV energy without entropy = -134.55811960 energy(sigma->0) = -134.54578580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4831446E-02 (-0.6105903E-03) number of electron 64.0000013 magnetization augmentation part 0.4921974 magnetization Broyden mixing: rms(total) = 0.10106E-01 rms(broyden)= 0.10103E-01 rms(prec ) = 0.16905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 3.6950 2.3667 2.2424 1.1142 1.1142 0.9386 1.0207 1.0207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3470.43806426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14854731 PAW double counting = 6572.14131802 -6474.18784765 entropy T*S EENTRO = 0.01727292 eigenvalues EBANDS = -671.55191219 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54445034 eV energy without entropy = -134.56172326 energy(sigma->0) = -134.55020798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5682952E-02 (-0.2080629E-03) number of electron 64.0000013 magnetization augmentation part 0.4929652 magnetization Broyden mixing: rms(total) = 0.62664E-02 rms(broyden)= 0.62640E-02 rms(prec ) = 0.10125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8083 4.7835 2.6209 2.2440 0.9673 0.9673 1.2444 1.2444 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3472.55000285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18522781 PAW double counting = 6579.29660934 -6481.34415367 entropy T*S EENTRO = 0.01765452 eigenvalues EBANDS = -669.48170397 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55013329 eV energy without entropy = -134.56778782 energy(sigma->0) = -134.55601814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5082611E-02 (-0.1737096E-03) number of electron 64.0000013 magnetization augmentation part 0.4931539 magnetization Broyden mixing: rms(total) = 0.49068E-02 rms(broyden)= 0.49027E-02 rms(prec ) = 0.71613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8181 5.6187 2.5698 2.3057 1.2249 1.2249 1.1817 0.9718 0.9718 1.0560 1.0560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.45759431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18283872 PAW double counting = 6578.72347631 -6480.77184119 entropy T*S EENTRO = 0.01838772 eigenvalues EBANDS = -668.57671869 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55521591 eV energy without entropy = -134.57360363 energy(sigma->0) = -134.56134515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2988980E-02 (-0.3469195E-04) number of electron 64.0000013 magnetization augmentation part 0.4929920 magnetization Broyden mixing: rms(total) = 0.29461E-02 rms(broyden)= 0.29453E-02 rms(prec ) = 0.47230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9279 6.4069 2.9542 2.3394 2.0032 1.2415 1.2415 1.0772 1.0772 1.0385 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.59438094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17526103 PAW double counting = 6582.77948072 -6484.82777449 entropy T*S EENTRO = 0.01807544 eigenvalues EBANDS = -668.43510216 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55820489 eV energy without entropy = -134.57628032 energy(sigma->0) = -134.56423003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3930889E-02 (-0.5151807E-04) number of electron 64.0000013 magnetization augmentation part 0.4929530 magnetization Broyden mixing: rms(total) = 0.14315E-02 rms(broyden)= 0.14308E-02 rms(prec ) = 0.24283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9833 7.1439 3.4591 2.4317 2.2775 1.0492 1.0492 1.1877 1.1877 1.0743 0.9392 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.71470048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16360272 PAW double counting = 6586.81042991 -6488.85924793 entropy T*S EENTRO = 0.01799332 eigenvalues EBANDS = -668.30644882 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56213577 eV energy without entropy = -134.58012909 energy(sigma->0) = -134.56813355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1265302E-02 (-0.1019860E-04) number of electron 64.0000013 magnetization augmentation part 0.4927210 magnetization Broyden mixing: rms(total) = 0.15169E-02 rms(broyden)= 0.15165E-02 rms(prec ) = 0.20786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0168 7.7135 3.5868 2.3730 2.3730 1.0967 1.0967 1.3613 1.3613 1.2139 1.2139 0.9491 0.9491 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.81052305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16397774 PAW double counting = 6586.99070611 -6489.04026686 entropy T*S EENTRO = 0.01800060 eigenvalues EBANDS = -668.21153114 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56340108 eV energy without entropy = -134.58140168 energy(sigma->0) = -134.56940128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.8085517E-03 (-0.8215596E-05) number of electron 64.0000013 magnetization augmentation part 0.4926058 magnetization Broyden mixing: rms(total) = 0.93349E-03 rms(broyden)= 0.93289E-03 rms(prec ) = 0.12525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9817 7.8749 3.8498 2.4570 2.4570 1.6613 1.0853 1.0853 1.2135 1.2135 1.2211 0.9174 0.9174 0.8952 0.8952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.82007274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16287427 PAW double counting = 6584.05103822 -6486.10051076 entropy T*S EENTRO = 0.01811345 eigenvalues EBANDS = -668.20188757 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56420963 eV energy without entropy = -134.58232308 energy(sigma->0) = -134.57024744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2526606E-03 (-0.1523297E-05) number of electron 64.0000013 magnetization augmentation part 0.4926817 magnetization Broyden mixing: rms(total) = 0.71990E-03 rms(broyden)= 0.71974E-03 rms(prec ) = 0.93275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0708 8.2274 4.7131 2.7649 2.5537 2.0964 1.1211 1.1211 1.2449 1.2449 1.1072 1.1072 0.9973 0.9168 0.9233 0.9233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.81150017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16215454 PAW double counting = 6583.53696982 -6485.58612909 entropy T*S EENTRO = 0.01809973 eigenvalues EBANDS = -668.21029264 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56446229 eV energy without entropy = -134.58256202 energy(sigma->0) = -134.57049553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2159226E-03 (-0.2238295E-05) number of electron 64.0000013 magnetization augmentation part 0.4928278 magnetization Broyden mixing: rms(total) = 0.49847E-03 rms(broyden)= 0.49805E-03 rms(prec ) = 0.60199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0282 8.4417 5.0087 2.8859 2.4605 2.1023 1.0814 1.0814 1.2203 1.2203 1.0472 1.0472 0.9992 0.9314 0.9314 0.9961 0.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.81360216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16229041 PAW double counting = 6583.10908485 -6485.15787718 entropy T*S EENTRO = 0.01807621 eigenvalues EBANDS = -668.20888587 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56467821 eV energy without entropy = -134.58275443 energy(sigma->0) = -134.57070362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3235367E-04 (-0.2747731E-06) number of electron 64.0000013 magnetization augmentation part 0.4928152 magnetization Broyden mixing: rms(total) = 0.29796E-03 rms(broyden)= 0.29790E-03 rms(prec ) = 0.37374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0604 8.6943 5.3934 3.0120 2.4594 1.9870 1.1644 1.1644 1.4068 1.4068 1.0964 1.0964 1.1869 1.1869 0.9254 0.9254 0.9606 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.81939138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16257236 PAW double counting = 6583.39205732 -6485.44100967 entropy T*S EENTRO = 0.01805662 eigenvalues EBANDS = -668.20323133 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56471057 eV energy without entropy = -134.58276719 energy(sigma->0) = -134.57072944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.6155084E-04 (-0.6153286E-06) number of electron 64.0000013 magnetization augmentation part 0.4927419 magnetization Broyden mixing: rms(total) = 0.22955E-03 rms(broyden)= 0.22939E-03 rms(prec ) = 0.27281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0927 8.8482 5.9264 3.2113 2.5850 2.2927 2.2927 1.0609 1.0609 1.0672 1.0672 1.2030 1.2030 1.0168 1.0168 0.9916 0.9638 0.9638 0.8968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.82802724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16282401 PAW double counting = 6583.96005177 -6486.00912872 entropy T*S EENTRO = 0.01804014 eigenvalues EBANDS = -668.19476759 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56477212 eV energy without entropy = -134.58281226 energy(sigma->0) = -134.57078550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1994752E-04 (-0.1944282E-06) number of electron 64.0000013 magnetization augmentation part 0.4927273 magnetization Broyden mixing: rms(total) = 0.24189E-03 rms(broyden)= 0.24185E-03 rms(prec ) = 0.27270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0955 8.8912 6.2573 3.4661 2.6706 2.4032 1.9429 1.2166 1.2166 1.1295 1.1295 1.2106 1.2106 1.1511 1.1511 1.0923 0.9313 0.9313 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.82666124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16267326 PAW double counting = 6584.05360465 -6486.10263981 entropy T*S EENTRO = 0.01804120 eigenvalues EBANDS = -668.19604565 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56479206 eV energy without entropy = -134.58283327 energy(sigma->0) = -134.57080580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.5888410E-05 (-0.1401042E-06) number of electron 64.0000013 magnetization augmentation part 0.4927273 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.68024408 -Hartree energ DENC = -3473.82252912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16245041 PAW double counting = 6583.82830715 -6485.87723060 entropy T*S EENTRO = 0.01805132 eigenvalues EBANDS = -668.20008263 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56479795 eV energy without entropy = -134.58284927 energy(sigma->0) = -134.57081506 -------------------------------------------------------------------------------------------------------- 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 -72.3786 2 -71.9153 3 -72.1323 4 -93.2911 5 -92.9497 6 -93.0351 7 -92.7251 8 -92.6674 9 -92.5994 10 -80.1902 11 -40.1472 12 -40.0750 13 -40.1820 14 -40.0355 15 -40.0443 16 -40.1550 17 -40.2925 18 -40.1677 19 -44.5191 20 -39.6623 21 -39.6654 22 -39.9224 23 -39.8221 24 -39.7951 25 -39.7020 26 -39.7775 27 -39.7617 28 -42.8608 29 -42.7174 E-fermi : -5.0571 XC(G=0): -1.8715 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occupation 1 -24.5621 2.00000 2 -20.3151 2.00000 3 -20.1311 2.00000 4 -19.5667 2.00000 5 -13.5564 2.00000 6 -13.0067 2.00000 7 -12.7340 2.00000 8 -12.6684 2.00000 9 -12.1864 2.00000 10 -11.3504 2.00000 11 -11.1795 2.00000 12 -10.7564 2.00000 13 -9.3661 2.00000 14 -9.2817 2.00000 15 -9.0829 2.00000 16 -8.8753 2.00000 17 -8.7349 2.00000 18 -8.3938 2.00000 19 -8.2064 2.00000 20 -8.0005 2.00000 21 -7.8207 2.00000 22 -7.6396 2.00000 23 -7.4229 2.00000 24 -7.3043 2.00000 25 -7.2535 2.00000 26 -7.2283 2.00000 27 -7.1518 2.00000 28 -6.9684 2.00000 29 -6.8908 2.00000 30 -5.8173 2.00000 31 -5.4296 2.02427 32 -5.2153 1.97563 33 -0.6017 -0.00000 34 -0.3065 -0.00000 35 -0.0032 -0.00000 36 0.1054 -0.00000 37 0.2150 -0.00000 38 0.3759 0.00000 39 0.5386 0.00000 40 0.5851 0.00000 41 0.7122 0.00000 42 0.7329 0.00000 43 0.8624 0.00000 44 1.0048 0.00000 45 1.0267 0.00000 46 1.1366 0.00000 47 1.1634 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.5620 2.00000 2 -20.3151 2.00000 3 -20.1311 2.00000 4 -19.5666 2.00000 5 -13.5563 2.00000 6 -13.0067 2.00000 7 -12.7338 2.00000 8 -12.6684 2.00000 9 -12.1864 2.00000 10 -11.3502 2.00000 11 -11.1793 2.00000 12 -10.7562 2.00000 13 -9.3661 2.00000 14 -9.2815 2.00000 15 -9.0828 2.00000 16 -8.8752 2.00000 17 -8.7349 2.00000 18 -8.3937 2.00000 19 -8.2062 2.00000 20 -8.0005 2.00000 21 -7.8209 2.00000 22 -7.6397 2.00000 23 -7.4228 2.00000 24 -7.3041 2.00000 25 -7.2533 2.00000 26 -7.2282 2.00000 27 -7.1518 2.00000 28 -6.9683 2.00000 29 -6.8908 2.00000 30 -5.8173 2.00000 31 -5.4295 2.02431 32 -5.2152 1.97526 33 -0.6073 -0.00000 34 -0.2383 -0.00000 35 0.0002 -0.00000 36 0.1546 -0.00000 37 0.2068 -0.00000 38 0.4225 0.00000 39 0.5015 0.00000 40 0.6024 0.00000 41 0.7147 0.00000 42 0.8165 0.00000 43 0.8673 0.00000 44 0.9396 0.00000 45 1.0100 0.00000 46 1.0195 0.00000 47 1.0708 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 13.793 16.560 0.000 -0.000 -0.000 0.001 0.000 -0.000 16.560 19.884 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.144 -0.002 -0.001 -9.865 -0.004 -0.001 -0.000 -0.000 -0.002 -7.095 -0.008 -0.004 -9.789 -0.013 -0.000 -0.000 -0.001 -0.008 -7.143 -0.001 -0.013 -9.865 0.001 0.001 -9.865 -0.004 -0.001 -12.967 -0.005 -0.002 0.000 0.000 -0.004 -9.789 -0.013 -0.005 -12.848 -0.020 -0.000 -0.000 -0.001 -0.013 -9.865 -0.002 -0.020 -12.966 total augmentation occupancy for first ion, spin component: 1 7.505 -3.432 -0.024 -0.004 0.015 0.005 -0.001 -0.006 -3.432 1.646 0.031 0.007 -0.009 -0.004 0.000 0.004 -0.024 0.031 2.359 0.013 0.022 -0.432 -0.008 -0.006 -0.004 0.007 0.013 2.058 0.054 -0.008 -0.243 -0.033 0.015 -0.009 0.022 0.054 2.351 -0.006 -0.033 -0.430 0.005 -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 0.009 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.009 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 2167.85522 -212.67603 -221.50085 195.18757 -66.80635 15.99254 Hartree 2509.46735 496.38020 467.98046 103.98828 -51.35023 8.57193 E(xc) -230.18192 -230.83661 -230.76579 0.20030 -0.02046 0.12321 Local -5317.35305 -937.79611 -900.00671 -295.68671 118.59293 -19.55997 n-local 108.62862 106.60641 104.37978 1.29194 0.61922 0.24713 augment -20.32499 -20.07314 -20.90224 0.08035 0.22392 -0.26631 Kinetic 772.83421 789.62522 792.14351 -5.00589 -1.29303 -5.17856 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.6052694 -3.3007677 -3.2025529 0.0558610 -0.0340189 -0.0700432 in kB -2.6742041 -2.4483403 -2.3754897 0.0414348 -0.0252335 -0.0519545 external PRESSURE = -2.4993447 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 ----------------------------------------------------------------------------------------------- 0.488E+02 0.224E+02 -.181E+02 -.488E+02 -.210E+02 0.185E+02 0.263E-01 -.139E+01 -.384E+00 -.108E-03 0.150E-03 -.361E-04 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0.728E+01 0.445E+02 -.139E+02 -.804E+01 -.475E+02 0.136E+02 0.757E+00 0.295E+01 0.371E+00 -.531E-06 -.251E-04 0.336E-04 0.292E+02 0.722E+02 0.395E+02 -.319E+02 -.784E+02 -.423E+02 0.269E+01 0.619E+01 0.274E+01 -.150E-03 -.307E-03 -.160E-03 0.451E+02 -.460E+02 0.354E+01 -.503E+02 0.512E+02 -.264E+01 0.517E+01 -.513E+01 -.886E+00 -.223E-03 0.205E-03 0.125E-04 ----------------------------------------------------------------------------------------------- 0.302E+02 -.408E+01 0.146E+02 -.355E-13 0.497E-13 -.902E-13 -.302E+02 0.406E+01 -.146E+02 -.241E-02 0.748E-03 -.122E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02368 5.70240 6.26389 0.033310 0.056079 -0.003387 11.46844 5.73989 6.58375 0.006125 0.006798 0.059103 9.18534 5.23025 4.98857 0.189332 -0.036013 -0.002214 5.05899 7.08239 6.50261 -0.081838 -0.039187 0.132203 2.29746 5.83041 5.97393 0.000661 0.004561 -0.018217 4.69898 4.08252 6.32169 0.014454 -0.018224 0.018338 10.87832 5.53264 4.94997 -0.109417 -0.052552 -0.010548 13.01675 6.47383 6.91322 -0.028620 0.009592 -0.042799 10.50141 5.13198 7.91249 0.003780 0.025393 -0.039992 6.15193 7.31442 5.27192 0.099386 -0.020383 -0.066175 4.17683 8.27616 6.66747 0.024046 -0.030736 -0.003611 5.94291 6.85200 7.67897 -0.017068 0.001614 -0.030739 1.93329 7.27638 5.94090 0.000312 0.007029 -0.005593 1.53065 5.14318 7.05406 -0.001348 -0.002110 0.001486 1.93152 5.19832 4.66919 -0.000924 0.002550 0.006410 5.63351 3.83405 5.18236 0.001419 -0.003700 -0.002372 3.56073 3.12006 6.22800 0.002952 -0.003778 0.006844 5.44361 3.86837 7.59885 -0.004633 0.002141 -0.015865 5.80408 7.57548 4.40416 0.010000 0.002895 -0.021477 11.25008 6.76484 4.19260 0.007616 0.023253 -0.015283 11.49194 4.33554 4.29579 -0.018325 0.009677 -0.000059 13.68790 6.74648 5.60260 -0.004689 -0.002880 0.019541 13.89134 5.56821 7.71504 -0.000383 -0.018004 0.016092 12.88480 7.76357 7.65800 -0.003534 0.007686 0.006572 9.25187 5.91938 8.13054 -0.002816 0.000160 -0.002814 11.35060 5.26339 9.13844 0.007862 0.001627 0.007699 10.13816 3.69563 7.73123 0.001828 -0.014316 0.001543 8.80987 4.37159 4.60101 -0.039090 -0.014815 -0.012572 8.47152 5.94226 5.10580 -0.090399 0.095643 0.017886 ----------------------------------------------------------------------------------- total drift: -0.010456 -0.018516 -0.003564 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5647979527 eV energy without entropy= -134.5828492741 energy(sigma->0) = -134.57081506 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.197 0.006 3.173 3 0.956 2.251 0.013 3.220 4 0.680 0.969 0.262 1.912 5 0.693 0.988 0.167 1.848 6 0.692 0.993 0.165 1.850 7 0.678 0.981 0.240 1.899 8 0.691 0.992 0.169 1.852 9 0.690 0.986 0.168 1.845 10 1.246 2.942 0.010 4.198 11 0.151 0.001 0.000 0.152 12 0.151 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 0.161 20 0.152 0.001 0.000 0.152 21 0.151 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 0.161 0.004 0.000 0.165 29 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 149.533 User time (sec): 148.369 System time (sec): 1.164 Elapsed time (sec): 149.695 Maximum memory used (kb): 1195996. Average memory used (kb): N/A Minor page faults: 164446 Major page faults: 0 Voluntary context switches: 2160