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 2024.01.31 21:06:30 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 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 = 1.41 0.75 0.77 0.32 0.73 NPAR = 3 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Sn_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 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 C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 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 PAW_PBE Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (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!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.510 0.472 0.526- 27 1.97 25 1.98 5 2.17 2 2.30 2 0.540 0.567 0.408- 4 1.42 3 1.46 1 2.30 3 0.625 0.613 0.411- 8 1.06 10 1.07 9 1.09 2 1.46 4 0.518 0.541 0.320- 11 1.07 13 1.09 12 1.10 2 1.42 5 0.543 0.506 0.662- 24 1.09 6 1.52 7 1.53 1 2.17 6 0.638 0.541 0.673- 18 1.09 20 1.09 19 1.10 5 1.52 7 0.524 0.425 0.720- 23 1.09 22 1.09 21 1.09 5 1.53 8 0.640 0.633 0.477- 3 1.06 9 0.681 0.575 0.386- 3 1.09 10 0.622 0.672 0.372- 3 1.07 11 0.512 0.600 0.279- 4 1.07 12 0.454 0.506 0.319- 4 1.10 13 0.570 0.500 0.289- 4 1.09 14 0.548 0.325 0.455- 25 0.94 15 0.447 0.621 0.457- 26 1.00 16 0.350 0.481 0.501- 27 0.93 17 0.387 0.663 0.465- 26 0.74 18 0.687 0.491 0.653- 6 1.09 19 0.650 0.602 0.634- 6 1.10 20 0.650 0.557 0.743- 6 1.09 21 0.535 0.443 0.790- 7 1.09 22 0.568 0.369 0.705- 7 1.09 23 0.455 0.402 0.714- 7 1.09 24 0.496 0.560 0.677- 5 1.09 25 0.580 0.367 0.489- 14 0.94 1 1.98 26 0.395 0.628 0.499- 17 0.74 15 1.00 27 0.386 0.432 0.509- 16 0.93 1 1.97 LATTYP: Found a simple cubic cell. ALAT = 15.0000000000 Lattice vectors: A1 = ( 15.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 15.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 15.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 3375.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.510195620 0.472259420 0.525658810 0.539762990 0.567051020 0.408488290 0.625056680 0.613244110 0.411129720 0.518172000 0.541363770 0.319803230 0.543191430 0.506431160 0.662207330 0.637567220 0.541238030 0.672713980 0.523945400 0.425342910 0.720436880 0.640252010 0.632591860 0.477164610 0.681359090 0.575372000 0.385600990 0.621757970 0.672320040 0.371846640 0.511640560 0.599763630 0.279028550 0.454359340 0.505805890 0.319138250 0.569611340 0.500354290 0.289308430 0.547997670 0.324970190 0.454609040 0.446623120 0.621135440 0.457283910 0.349607650 0.481468100 0.500807940 0.386607050 0.663462860 0.465061180 0.686783780 0.491185610 0.652972340 0.649807290 0.602202820 0.634229960 0.650170160 0.557465590 0.742719340 0.534715080 0.442865480 0.790445440 0.568140610 0.369463220 0.704744560 0.455406570 0.401563760 0.713747270 0.495751940 0.559886970 0.676808960 0.580083810 0.366810050 0.488822780 0.394541050 0.628213300 0.498630270 0.386165900 0.431638050 0.508527950 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.066666667 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 51 number of dos NEDOS = 301 number of ions NIONS = 27 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 512000 max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973 dimension x,y,z NGX = 80 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160 support grid NGXF= 160 NGYF= 160 NGZF= 160 ions per type = 1 1 5 17 3 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-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 = 118.71 14.00 12.01 1.00 16.00 Ionic Valenz ZVAL = 14.00 5.00 4.00 1.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.75 0.77 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 74.0000 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 = 0.49E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.458206 0.865884 2.856581 0.209953 Thomas-Fermi vector in A = 1.443392 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 14 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 : 3375.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.51019562 0.47225942 0.52565881 0.53976299 0.56705102 0.40848829 0.62505668 0.61324411 0.41112972 0.51817200 0.54136377 0.31980323 0.54319143 0.50643116 0.66220733 0.63756722 0.54123803 0.67271398 0.52394540 0.42534291 0.72043688 0.64025201 0.63259186 0.47716461 0.68135909 0.57537200 0.38560099 0.62175797 0.67232004 0.37184664 0.51164056 0.59976363 0.27902855 0.45435934 0.50580589 0.31913825 0.56961134 0.50035429 0.28930843 0.54799767 0.32497019 0.45460904 0.44662312 0.62113544 0.45728391 0.34960765 0.48146810 0.50080794 0.38660705 0.66346286 0.46506118 0.68678378 0.49118561 0.65297234 0.64980729 0.60220282 0.63422996 0.65017016 0.55746559 0.74271934 0.53471508 0.44286548 0.79044544 0.56814061 0.36946322 0.70474456 0.45540657 0.40156376 0.71374727 0.49575194 0.55988697 0.67680896 0.58008381 0.36681005 0.48882278 0.39454105 0.62821330 0.49863027 0.38616590 0.43163805 0.50852795 position of ions in cartesian coordinates (Angst): 7.65293430 7.08389130 7.88488215 8.09644485 8.50576530 6.12732435 9.37585020 9.19866165 6.16694580 7.77258000 8.12045655 4.79704845 8.14787145 7.59646740 9.93310995 9.56350830 8.11857045 10.09070970 7.85918100 6.38014365 10.80655320 9.60378015 9.48887790 7.15746915 10.22038635 8.63058000 5.78401485 9.32636955 10.08480060 5.57769960 7.67460840 8.99645445 4.18542825 6.81539010 7.58708835 4.78707375 8.54417010 7.50531435 4.33962645 8.21996505 4.87455285 6.81913560 6.69934680 9.31703160 6.85925865 5.24411475 7.22202150 7.51211910 5.79910575 9.95194290 6.97591770 10.30175670 7.36778415 9.79458510 9.74710935 9.03304230 9.51344940 9.75255240 8.36198385 11.14079010 8.02072620 6.64298220 11.85668160 8.52210915 5.54194830 10.57116840 6.83109855 6.02345640 10.70620905 7.43627910 8.39830455 10.15213440 8.70125715 5.50215075 7.33234170 5.91811575 9.42319950 7.47945405 5.79248850 6.47457075 7.62791925 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445 maximum and minimum number of plane-waves per node : 61445 61445 maximum number of plane-waves: 61445 maximum index in each direction: IXMAX= 24 IYMAX= 24 IZMAX= 24 IXMIN= -24 IYMIN= -24 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 231831. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3511. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 419. kBytes wavefun : 16761. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 49 NGZ = 49 (NGX =160 NGY =160 NGZ =160) gives a total of 117649 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 74.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2757 Maximum index for augmentation-charges 2183 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.118 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 138 total energy-change (2. order) : 0.5601663E+03 (-0.2033659E+04) number of electron 74.0000000 magnetization augmentation part 74.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8456.64045820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.01986887 PAW double counting = 3392.35190017 -3439.16789012 entropy T*S EENTRO = -0.04290672 eigenvalues EBANDS = -626.90761921 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 560.16632993 eV energy without entropy = 560.20923666 energy(sigma->0) = 560.18063218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 168 total energy-change (2. order) :-0.4848775E+03 (-0.4621822E+03) number of electron 74.0000000 magnetization augmentation part 74.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8456.64045820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.01986887 PAW double counting = 3392.35190017 -3439.16789012 entropy T*S EENTRO = 0.01221704 eigenvalues EBANDS = -1111.84022380 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 75.28884912 eV energy without entropy = 75.27663207 energy(sigma->0) = 75.28477677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 123 total energy-change (2. order) :-0.2081153E+03 (-0.2068695E+03) number of electron 74.0000000 magnetization augmentation part 74.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8456.64045820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.01986887 PAW double counting = 3392.35190017 -3439.16789012 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1319.95488579 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.82643411 eV energy without entropy = -132.83802992 energy(sigma->0) = -132.83029938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 114 total energy-change (2. order) :-0.2262186E+02 (-0.2251425E+02) number of electron 74.0000000 magnetization augmentation part 74.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8456.64045820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.01986887 PAW double counting = 3392.35190017 -3439.16789012 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1342.57674592 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -155.44829424 eV energy without entropy = -155.45989005 energy(sigma->0) = -155.45215951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 132 total energy-change (2. order) :-0.7303732E+00 (-0.7290135E+00) number of electron 74.0000018 magnetization augmentation part 11.3687808 magnetization Broyden mixing: rms(total) = 0.23230E+01 rms(broyden)= 0.23208E+01 rms(prec ) = 0.27280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8456.64045820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.01986887 PAW double counting = 3392.35190017 -3439.16789012 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1343.30711916 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -156.17866748 eV energy without entropy = -156.19026329 energy(sigma->0) = -156.18253275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 150 total energy-change (2. order) : 0.1740813E+02 (-0.4366114E+01) number of electron 74.0000018 magnetization augmentation part 10.6844901 magnetization Broyden mixing: rms(total) = 0.10426E+01 rms(broyden)= 0.10419E+01 rms(prec ) = 0.11626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8604.66861508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.76433232 PAW double counting = 4517.85861451 -4563.75949598 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1187.53040146 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.77053472 eV energy without entropy = -138.78213053 energy(sigma->0) = -138.77439999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 123 total energy-change (2. order) : 0.1618156E+01 (-0.6807806E+00) number of electron 74.0000017 magnetization augmentation part 10.5658642 magnetization Broyden mixing: rms(total) = 0.60610E+00 rms(broyden)= 0.60598E+00 rms(prec ) = 0.66007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5668 1.2155 1.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8664.00678030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 277.97342169 PAW double counting = 5535.61322907 -5583.16700071 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1128.13027969 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.15237897 eV energy without entropy = -137.16397478 energy(sigma->0) = -137.15624424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 150 total energy-change (2. order) : 0.5980234E+00 (-0.1018131E+00) number of electron 74.0000016 magnetization augmentation part 10.5771908 magnetization Broyden mixing: rms(total) = 0.13539E+00 rms(broyden)= 0.13531E+00 rms(prec ) = 0.17765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 2.2794 1.1469 1.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8704.08288900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 280.04404063 PAW double counting = 6448.00628269 -6497.85917943 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1087.22764140 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.55435554 eV energy without entropy = -136.56595135 energy(sigma->0) = -136.55822081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 141 total energy-change (2. order) : 0.9452333E-01 (-0.2156742E-01) number of electron 74.0000016 magnetization augmentation part 10.5423881 magnetization Broyden mixing: rms(total) = 0.56308E-01 rms(broyden)= 0.56235E-01 rms(prec ) = 0.91566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 2.2112 1.0370 1.0370 1.6915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8726.17914141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 280.98804867 PAW double counting = 6665.99102771 -6716.05545018 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1065.76934796 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.45983221 eV energy without entropy = -136.47142802 energy(sigma->0) = -136.46369748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 168 total energy-change (2. order) : 0.2367037E-01 (-0.3599978E-02) number of electron 74.0000017 magnetization augmentation part 10.5477474 magnetization Broyden mixing: rms(total) = 0.26518E-01 rms(broyden)= 0.26500E-01 rms(prec ) = 0.57913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 2.0951 2.0951 1.0489 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8735.65363619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.08282576 PAW double counting = 6659.44709174 -6709.49102839 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1056.38644573 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.43616184 eV energy without entropy = -136.44775765 energy(sigma->0) = -136.44002711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 132 total energy-change (2. order) : 0.1027971E-01 (-0.9369323E-03) number of electron 74.0000017 magnetization augmentation part 10.5498044 magnetization Broyden mixing: rms(total) = 0.17012E-01 rms(broyden)= 0.17008E-01 rms(prec ) = 0.40470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5977 2.5777 2.5777 1.1803 1.1803 1.0352 1.0352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8744.80742113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.22599845 PAW double counting = 6643.58912587 -6693.54403959 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1047.45457670 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.42588213 eV energy without entropy = -136.43747794 energy(sigma->0) = -136.42974740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 126 total energy-change (2. order) : 0.5324379E-02 (-0.9437743E-03) number of electron 74.0000017 magnetization augmentation part 10.5478226 magnetization Broyden mixing: rms(total) = 0.10607E-01 rms(broyden)= 0.10603E-01 rms(prec ) = 0.23486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 3.3153 2.4732 1.6480 1.1703 1.1703 1.0251 1.0251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8755.58700962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.38286719 PAW double counting = 6621.43352615 -6671.24691563 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1036.96805680 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.42055775 eV energy without entropy = -136.43215356 energy(sigma->0) = -136.42442302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 132 total energy-change (2. order) :-0.5396056E-02 (-0.4870136E-03) number of electron 74.0000017 magnetization augmentation part 10.5461439 magnetization Broyden mixing: rms(total) = 0.77876E-02 rms(broyden)= 0.77835E-02 rms(prec ) = 0.13983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8038 4.0779 2.5876 2.3090 1.0961 1.0961 0.9597 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8762.26364575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.45702541 PAW double counting = 6616.24119196 -6666.00054430 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1030.42501209 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.42595381 eV energy without entropy = -136.43754962 energy(sigma->0) = -136.42981908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 132 total energy-change (2. order) :-0.1105826E-01 (-0.1831136E-03) number of electron 74.0000016 magnetization augmentation part 10.5480714 magnetization Broyden mixing: rms(total) = 0.47201E-02 rms(broyden)= 0.47174E-02 rms(prec ) = 0.78757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8802 5.2536 2.6015 2.3233 1.4942 1.0460 1.0460 1.1401 1.0084 1.0084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.90918945 Ewald energy TEWEN = 5015.50231374 -Hartree energ DENC = -8764.52189723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.43945564 PAW double counting = 6617.76526831 -6667.51636032 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -1028.16850944 atomic energy EATOM = 4402.14193196 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.43701207 eV energy without entropy = -136.44860788 energy(sigma->0) = -136.44087734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) ---------------------------------------