vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:44:54 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 0.309 0.445 0.518- 4 1.73 5 1.76 6 1.77 2 0.727 0.506 0.553- 8 1.74 9 1.74 7 1.76 3 0.578 0.459 0.419- 28 1.01 29 1.03 7 1.70 4 0.375 0.561 0.540- 12 1.48 11 1.49 10 1.68 1 1.73 5 0.193 0.455 0.494- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.354 0.309 0.524- 18 1.49 17 1.49 16 1.49 1 1.77 7 0.689 0.487 0.415- 21 1.49 20 1.51 3 1.70 2 1.76 8 0.830 0.568 0.579- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.662 0.456 0.662- 27 1.49 25 1.50 26 1.50 2 1.74 10 0.445 0.590 0.436- 19 0.96 4 1.68 11 0.316 0.661 0.555- 4 1.49 12 0.436 0.541 0.635- 4 1.48 13 0.170 0.576 0.491- 5 1.49 14 0.143 0.398 0.584- 5 1.49 15 0.170 0.403 0.385- 5 1.49 16 0.416 0.289 0.428- 6 1.49 17 0.278 0.230 0.515- 6 1.49 18 0.404 0.292 0.630- 6 1.49 19 0.424 0.603 0.361- 10 0.96 20 0.712 0.592 0.353- 7 1.51 21 0.731 0.389 0.360- 7 1.49 22 0.874 0.591 0.470- 8 1.50 23 0.888 0.492 0.646- 8 1.50 24 0.821 0.675 0.642- 8 1.50 25 0.579 0.522 0.681- 9 1.50 26 0.719 0.467 0.765- 9 1.50 27 0.638 0.336 0.648- 9 1.49 28 0.552 0.389 0.386- 3 1.01 29 0.531 0.520 0.429- 3 1.03 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) 0.308881270 0.445070860 0.518460840 0.727259880 0.506403020 0.552597540 0.577764350 0.459080480 0.419305250 0.374828050 0.561449340 0.540449640 0.193308930 0.455335720 0.493977880 0.354301960 0.309481190 0.523508950 0.689025850 0.486862750 0.415321840 0.830011890 0.567992340 0.579497990 0.662490450 0.455906470 0.662187390 0.445021980 0.590189740 0.435628270 0.316072430 0.660515890 0.555296450 0.436396590 0.541267890 0.635219870 0.169787320 0.575953090 0.491291480 0.142656300 0.398190880 0.584281960 0.169579320 0.402658350 0.385203850 0.416201620 0.289139820 0.428050270 0.278217370 0.229635320 0.515437740 0.403900170 0.292102060 0.629624360 0.423620470 0.603043500 0.360978740 0.712230150 0.591746250 0.352717920 0.731436540 0.388711860 0.360414480 0.874452980 0.590678130 0.470309950 0.888343400 0.492347970 0.646494030 0.820924030 0.675436760 0.641775230 0.579104000 0.521556190 0.681083670 0.718610310 0.466849080 0.764924440 0.637694010 0.336108630 0.647841380 0.551766350 0.389097050 0.385555380 0.530546000 0.520157680 0.428983760 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) 0.30888127 0.44507086 0.51846084 0.72725988 0.50640302 0.55259754 0.57776435 0.45908048 0.41930525 0.37482805 0.56144934 0.54044964 0.19330893 0.45533572 0.49397788 0.35430196 0.30948119 0.52350895 0.68902585 0.48686275 0.41532184 0.83001189 0.56799234 0.57949799 0.66249045 0.45590647 0.66218739 0.44502198 0.59018974 0.43562827 0.31607243 0.66051589 0.55529645 0.43639659 0.54126789 0.63521987 0.16978732 0.57595309 0.49129148 0.14265630 0.39819088 0.58428196 0.16957932 0.40265835 0.38520385 0.41620162 0.28913982 0.42805027 0.27821737 0.22963532 0.51543774 0.40390017 0.29210206 0.62962436 0.42362047 0.60304350 0.36097874 0.71223015 0.59174625 0.35271792 0.73143654 0.38871186 0.36041448 0.87445298 0.59067813 0.47030995 0.88834340 0.49234797 0.64649403 0.82092403 0.67543676 0.64177523 0.57910400 0.52155619 0.68108367 0.71861031 0.46684908 0.76492444 0.63769401 0.33610863 0.64784138 0.55176635 0.38909705 0.38555538 0.53054600 0.52015768 0.42898376 position of ions in cartesian coordinates (Angst): 4.63321905 5.34085032 6.22153008 10.90889820 6.07683624 6.63117048 8.66646525 5.50896576 5.03166300 5.62242075 6.73739208 6.48539568 2.89963395 5.46402864 5.92773456 5.31452940 3.71377428 6.28210740 10.33538775 5.84235300 4.98386208 12.45017835 6.81590808 6.95397588 9.93735675 5.47087764 7.94624868 6.67532970 7.08227688 5.22753924 4.74108645 7.92619068 6.66355740 6.54594885 6.49521468 7.62263844 2.54680980 6.91143708 5.89549776 2.13984450 4.77829056 7.01138352 2.54368980 4.83190020 4.62244620 6.24302430 3.46967784 5.13660324 4.17326055 2.75562384 6.18525288 6.05850255 3.50522472 7.55549232 6.35430705 7.23652200 4.33174488 10.68345225 7.10095500 4.23261504 10.97154810 4.66454232 4.32497376 13.11679470 7.08813756 5.64371940 13.32515100 5.90817564 7.75792836 12.31386045 8.10524112 7.70130276 8.68656000 6.25867428 8.17300404 10.77915465 5.60218896 9.17909328 9.56541015 4.03330356 7.77409656 8.27649525 4.66916460 4.62666456 7.95819000 6.24189216 5.14780512 -------------------------------------------------------------------------------------------------------- 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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 2429 Maximum index for augmentation-charges 4341 (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) : 0.4092109E+03 (-0.1590598E+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 = 2032.69334388 -Hartree energ DENC = -3542.93485041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11490457 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02464143 eigenvalues EBANDS = -341.30319894 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 409.21093923 eV energy without entropy = 409.23558066 energy(sigma->0) = 409.21915304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4195466E+03 (-0.4008390E+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 = 2032.69334388 -Hartree energ DENC = -3542.93485041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11490457 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00739054 eigenvalues EBANDS = -760.88182627 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.33565613 eV energy without entropy = -10.34304667 energy(sigma->0) = -10.33811965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1305315E+03 (-0.1299091E+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 = 2032.69334388 -Hartree energ DENC = -3542.93485041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11490457 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01029593 eigenvalues EBANDS = -891.41626768 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.86719216 eV energy without entropy = -140.87748809 energy(sigma->0) = -140.87062414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7926576E+01 (-0.7911962E+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 = 2032.69334388 -Hartree energ DENC = -3542.93485041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11490457 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01560917 eigenvalues EBANDS = -899.34815704 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.79376828 eV energy without entropy = -148.80937745 energy(sigma->0) = -148.79897133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1926842E+00 (-0.1925779E+00) number of electron 64.0000003 magnetization augmentation part 1.0338681 magnetization Broyden mixing: rms(total) = 0.24793E+01 rms(broyden)= 0.24782E+01 rms(prec ) = 0.27938E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3542.93485041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11490457 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01571965 eigenvalues EBANDS = -899.54095177 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98645252 eV energy without entropy = -149.00217217 energy(sigma->0) = -148.99169240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1242233E+02 (-0.3643191E+01) number of electron 64.0000001 magnetization augmentation part 0.5983490 magnetization Broyden mixing: rms(total) = 0.13139E+01 rms(broyden)= 0.13137E+01 rms(prec ) = 0.14074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3655.89461556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.85396644 PAW double counting = 3167.74671913 -3069.04987320 entropy T*S EENTRO = 0.01723932 eigenvalues EBANDS = -780.57689078 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.56411933 eV energy without entropy = -136.58135865 energy(sigma->0) = -136.56986577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1500259E+01 (-0.4831575E+00) number of electron 64.0000000 magnetization augmentation part 0.4701670 magnetization Broyden mixing: rms(total) = 0.59762E+00 rms(broyden)= 0.59739E+00 rms(prec ) = 0.66056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 1.3241 1.3241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3701.63577810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.66825833 PAW double counting = 5349.68086158 -5251.49574721 entropy T*S EENTRO = 0.01394915 eigenvalues EBANDS = -736.63473971 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.06386064 eV energy without entropy = -135.07780979 energy(sigma->0) = -135.06851036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6276593E+00 (-0.8943391E-01) number of electron 64.0000000 magnetization augmentation part 0.4983024 magnetization Broyden mixing: rms(total) = 0.20903E+00 rms(broyden)= 0.20901E+00 rms(prec ) = 0.25195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 2.2115 1.1285 1.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3722.15412166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.46047532 PAW double counting = 6222.05557545 -6124.06636579 entropy T*S EENTRO = 0.01577915 eigenvalues EBANDS = -717.08687908 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43620129 eV energy without entropy = -134.45198045 energy(sigma->0) = -134.44146101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1704292E+00 (-0.2736502E-01) number of electron 64.0000000 magnetization augmentation part 0.5053866 magnetization Broyden mixing: rms(total) = 0.57449E-01 rms(broyden)= 0.57402E-01 rms(prec ) = 0.95720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 2.2258 1.0653 1.2161 1.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3744.34537836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.96415505 PAW double counting = 6664.69601201 -6566.84320067 entropy T*S EENTRO = 0.01686129 eigenvalues EBANDS = -696.09355671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.26577208 eV energy without entropy = -134.28263338 energy(sigma->0) = -134.27139252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2518550E-01 (-0.6970211E-02) number of electron 64.0000000 magnetization augmentation part 0.4977679 magnetization Broyden mixing: rms(total) = 0.40549E-01 rms(broyden)= 0.40528E-01 rms(prec ) = 0.67342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 2.2302 2.2302 0.9458 1.1732 1.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3753.76809055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32799020 PAW double counting = 6671.69024268 -6573.83181820 entropy T*S EENTRO = 0.01741604 eigenvalues EBANDS = -687.01566207 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.24058658 eV energy without entropy = -134.25800263 energy(sigma->0) = -134.24639193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9082674E-02 (-0.1205945E-02) number of electron 64.0000000 magnetization augmentation part 0.4988839 magnetization Broyden mixing: rms(total) = 0.17159E-01 rms(broyden)= 0.17155E-01 rms(prec ) = 0.40250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.4286 2.4286 0.9954 0.9954 1.1607 1.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3758.91345831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.42341761 PAW double counting = 6617.22397632 -6519.32473133 entropy T*S EENTRO = 0.01699099 eigenvalues EBANDS = -681.99703451 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.23150391 eV energy without entropy = -134.24849489 energy(sigma->0) = -134.23716757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3426337E-02 (-0.6921320E-03) number of electron 64.0000000 magnetization augmentation part 0.4996475 magnetization Broyden mixing: rms(total) = 0.13827E-01 rms(broyden)= 0.13824E-01 rms(prec ) = 0.28887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 2.9654 2.5962 0.9535 1.1838 1.1838 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3763.81228283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.58035773 PAW double counting = 6621.54101663 -6523.63288029 entropy T*S EENTRO = 0.01705549 eigenvalues EBANDS = -677.26067962 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.22807757 eV energy without entropy = -134.24513306 energy(sigma->0) = -134.23376273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.3267509E-02 (-0.4956616E-03) number of electron 64.0000000 magnetization augmentation part 0.4988699 magnetization Broyden mixing: rms(total) = 0.96992E-02 rms(broyden)= 0.96962E-02 rms(prec ) = 0.17659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7223 3.9130 2.3285 2.3285 1.1348 1.1348 0.9611 0.9889 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3767.91023042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.64052377 PAW double counting = 6597.15443832 -6499.23061228 entropy T*S EENTRO = 0.01742283 eigenvalues EBANDS = -673.24222262 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.23134508 eV energy without entropy = -134.24876791 energy(sigma->0) = -134.23715269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6811061E-02 (-0.3167778E-03) number of electron 64.0000000 magnetization augmentation part 0.4986614 magnetization Broyden mixing: rms(total) = 0.82772E-02 rms(broyden)= 0.82728E-02 rms(prec ) = 0.12054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7123 4.4134 2.4019 2.4019 1.1888 1.1888 0.9341 0.9008 0.9906 0.9906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3770.66069340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.69170022 PAW double counting = 6603.08460611 -6505.16055168 entropy T*S EENTRO = 0.01744534 eigenvalues EBANDS = -670.54999805 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.23815614 eV energy without entropy = -134.25560148 energy(sigma->0) = -134.24397125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5004698E-02 (-0.1646389E-03) number of electron 64.0000000 magnetization augmentation part 0.4997263 magnetization Broyden mixing: rms(total) = 0.43904E-02 rms(broyden)= 0.43862E-02 rms(prec ) = 0.71339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7264 4.8804 2.3838 2.3838 1.0854 1.0854 1.2302 1.2302 1.0993 0.9427 0.9427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.19050956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.67981557 PAW double counting = 6599.50589050 -6501.58405409 entropy T*S EENTRO = 0.01729069 eigenvalues EBANDS = -670.01092927 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.24316084 eV energy without entropy = -134.26045153 energy(sigma->0) = -134.24892440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3930621E-02 (-0.6446662E-04) number of electron 64.0000000 magnetization augmentation part 0.4994376 magnetization Broyden mixing: rms(total) = 0.48374E-02 rms(broyden)= 0.48355E-02 rms(prec ) = 0.64851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7836 5.6479 2.7233 2.3590 1.5956 1.2086 1.2086 1.0317 1.0317 1.0007 1.0007 0.8114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.47760952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.67274221 PAW double counting = 6603.37199686 -6505.45186168 entropy T*S EENTRO = 0.01732957 eigenvalues EBANDS = -669.71902421 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.24709146 eV energy without entropy = -134.26442103 energy(sigma->0) = -134.25286798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2023712E-02 (-0.1240536E-04) number of electron 64.0000000 magnetization augmentation part 0.4996129 magnetization Broyden mixing: rms(total) = 0.35633E-02 rms(broyden)= 0.35631E-02 rms(prec ) = 0.48288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9098 6.6526 3.0959 2.3116 1.7615 1.7615 1.0902 1.0902 1.1924 1.1924 0.9057 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.57115126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.66392859 PAW double counting = 6603.48133769 -6505.56046201 entropy T*S EENTRO = 0.01734773 eigenvalues EBANDS = -669.61945122 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.24911517 eV energy without entropy = -134.26646290 energy(sigma->0) = -134.25489775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2574655E-02 (-0.5452301E-04) number of electron 64.0000000 magnetization augmentation part 0.4993762 magnetization Broyden mixing: rms(total) = 0.21519E-02 rms(broyden)= 0.21497E-02 rms(prec ) = 0.28621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8689 6.9232 3.4529 2.2763 2.2763 1.1096 1.1096 1.1956 1.1956 1.1500 0.9379 0.8616 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.71806803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.66155246 PAW double counting = 6605.44573321 -6507.52416029 entropy T*S EENTRO = 0.01739889 eigenvalues EBANDS = -669.47348139 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25168983 eV energy without entropy = -134.26908872 energy(sigma->0) = -134.25748946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5707333E-03 (-0.8005319E-05) number of electron 64.0000000 magnetization augmentation part 0.4994338 magnetization Broyden mixing: rms(total) = 0.12221E-02 rms(broyden)= 0.12212E-02 rms(prec ) = 0.17515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 7.4438 3.5042 2.3582 2.3582 1.1468 1.1468 1.3030 1.0977 1.0977 1.0210 1.0210 0.9868 0.9868 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.69615567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65805428 PAW double counting = 6604.90981113 -6506.98891924 entropy T*S EENTRO = 0.01738401 eigenvalues EBANDS = -669.49177040 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25226056 eV energy without entropy = -134.26964457 energy(sigma->0) = -134.25805523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5434497E-03 (-0.7509869E-05) number of electron 64.0000000 magnetization augmentation part 0.4992363 magnetization Broyden mixing: rms(total) = 0.11092E-02 rms(broyden)= 0.11083E-02 rms(prec ) = 0.14833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9157 7.6621 4.0892 2.5185 2.5185 1.6940 1.0764 1.0764 1.1944 1.1944 0.9367 0.9367 1.1661 0.9141 0.9141 0.8431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.73498765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65952629 PAW double counting = 6605.26002257 -6507.33953581 entropy T*S EENTRO = 0.01738779 eigenvalues EBANDS = -669.45455252 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25280401 eV energy without entropy = -134.27019180 energy(sigma->0) = -134.25859994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) :-0.4694722E-03 (-0.3425409E-05) number of electron 64.0000000 magnetization augmentation part 0.4992041 magnetization Broyden mixing: rms(total) = 0.65442E-03 rms(broyden)= 0.65418E-03 rms(prec ) = 0.82820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9918 8.2605 4.8548 2.7934 2.4998 2.0682 1.0614 1.0614 1.3811 1.1500 1.1500 1.0113 1.0113 0.9478 0.9478 0.9175 0.7530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.73893276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65936655 PAW double counting = 6604.65465793 -6506.73372063 entropy T*S EENTRO = 0.01738370 eigenvalues EBANDS = -669.45136358 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25327348 eV energy without entropy = -134.27065719 energy(sigma->0) = -134.25906805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1527218E-03 (-0.1490368E-05) number of electron 64.0000000 magnetization augmentation part 0.4992951 magnetization Broyden mixing: rms(total) = 0.39517E-03 rms(broyden)= 0.39488E-03 rms(prec ) = 0.49872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 8.3969 5.3347 2.8410 2.4248 1.8214 1.8214 1.0417 1.0417 0.9959 0.9959 1.1493 1.1493 0.9930 0.9930 0.9623 0.9623 0.8375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.73902141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65915528 PAW double counting = 6603.98027672 -6506.05905134 entropy T*S EENTRO = 0.01738211 eigenvalues EBANDS = -669.45150288 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25342620 eV energy without entropy = -134.27080831 energy(sigma->0) = -134.25922024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5862085E-04 (-0.5494389E-06) number of electron 64.0000000 magnetization augmentation part 0.4993513 magnetization Broyden mixing: rms(total) = 0.25824E-03 rms(broyden)= 0.25812E-03 rms(prec ) = 0.32868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0258 8.5887 5.6650 3.2017 2.5024 2.1359 2.1359 1.0411 1.0411 1.0298 1.0298 1.1166 1.1166 1.1962 1.0526 1.0526 0.8925 0.8730 0.7925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.73888502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65905694 PAW double counting = 6604.12409393 -6506.20292963 entropy T*S EENTRO = 0.01737968 eigenvalues EBANDS = -669.45153605 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25348482 eV energy without entropy = -134.27086451 energy(sigma->0) = -134.25927805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.4992034E-04 (-0.4322378E-06) number of electron 64.0000000 magnetization augmentation part 0.4993528 magnetization Broyden mixing: rms(total) = 0.21358E-03 rms(broyden)= 0.21351E-03 rms(prec ) = 0.24674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0534 8.9037 6.0638 3.4559 2.5688 2.2911 1.7861 1.7861 1.0455 1.0455 1.0156 1.0156 1.1418 1.1418 1.0815 1.0815 0.9398 0.9398 0.9240 0.7871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.74708362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65938476 PAW double counting = 6604.33249360 -6506.41136520 entropy T*S EENTRO = 0.01738039 eigenvalues EBANDS = -669.44368000 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25353474 eV energy without entropy = -134.27091514 energy(sigma->0) = -134.25932821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1014569E-04 (-0.1295667E-06) number of electron 64.0000000 magnetization augmentation part 0.4993357 magnetization Broyden mixing: rms(total) = 0.11879E-03 rms(broyden)= 0.11875E-03 rms(prec ) = 0.13887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0863 8.9844 6.3935 3.7425 2.5045 2.4097 2.4097 1.6330 1.6330 1.0448 1.0448 1.0220 1.0220 1.1334 1.1334 1.0365 1.0365 0.9140 0.9140 0.9211 0.7937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.75321690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65958216 PAW double counting = 6604.51462804 -6506.59355717 entropy T*S EENTRO = 0.01738173 eigenvalues EBANDS = -669.43769808 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25354489 eV energy without entropy = -134.27092662 energy(sigma->0) = -134.25933880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.7643911E-05 (-0.1040009E-06) number of electron 64.0000000 magnetization augmentation part 0.4993357 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.69334388 -Hartree energ DENC = -3771.75727637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.65961209 PAW double counting = 6604.51985764 -6506.59881343 entropy T*S EENTRO = 0.01738273 eigenvalues EBANDS = -669.43365051 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25355253 eV energy without entropy = -134.27093526 energy(sigma->0) = -134.25934678 -------------------------------------------------------------------------------------------------------- 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 -72.5642 2 -71.7191 3 -71.5696 4 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0.011 0.009 0.018 -0.005 -0.005 -0.006 -3.414 1.634 0.004 -0.002 -0.011 0.002 0.003 0.004 0.011 0.004 2.360 0.018 0.025 -0.434 -0.010 -0.007 0.009 -0.002 0.018 2.058 0.056 -0.010 -0.243 -0.033 0.018 -0.011 0.025 0.056 2.339 -0.007 -0.033 -0.426 -0.005 0.002 -0.434 -0.010 -0.007 0.087 0.003 0.002 -0.005 0.003 -0.010 -0.243 -0.033 0.003 0.033 0.010 -0.006 0.004 -0.007 -0.033 -0.426 0.002 0.010 0.085 ------------------------ 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 2146.75500 -38.87396 -75.18970 222.53553 -66.66461 47.25628 Hartree 2472.85319 673.99361 624.90446 135.39518 -55.25131 39.09764 E(xc) -230.43212 -231.23187 -231.22212 0.05150 0.01793 0.10626 Local -5260.02521 -1291.16621 -1200.68472 -352.61051 124.11377 -81.41766 n-local 108.67954 106.51978 104.33118 2.15693 0.54336 0.53037 augment -20.33103 -19.95731 -21.01839 -0.07911 0.13238 -0.30618 Kinetic 777.55894 792.91525 790.40029 -9.16468 -2.54939 -5.43264 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.5276038 -2.3314110 -3.0097188 -1.7151704 0.3421297 -0.1659237 in kB 0.3913495 -1.7293212 -2.2324552 -1.2722256 0.2537743 -0.1230737 external PRESSURE = -1.1901423 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 ----------------------------------------------------------------------------------------------- 0.803E+02 0.319E+02 -.194E+02 -.804E+02 -.312E+02 0.196E+02 0.569E-02 -.818E+00 -.247E+00 -.178E-03 -.116E-03 -.362E-04 -.769E+02 -.132E+02 -.308E+02 0.759E+02 0.138E+02 0.292E+02 0.106E+01 -.686E+00 0.138E+01 0.114E-03 0.707E-04 0.430E-04 -.199E+02 0.649E+02 0.778E+02 0.240E+02 -.633E+02 -.702E+02 -.337E+01 -.196E+01 -.752E+01 -.398E-04 0.137E-03 -.751E-04 0.523E+02 -.932E+02 -.107E+03 -.535E+02 0.941E+02 0.111E+03 0.982E+00 -.736E+00 -.317E+01 -.170E-03 -.301E-03 -.258E-03 0.137E+03 -.396E+00 0.189E+02 -.140E+03 0.913E+00 -.193E+02 0.261E+01 -.518E+00 0.401E+00 0.341E-03 -.379E-04 0.886E-04 0.161E+01 0.146E+03 -.150E+02 -.957E+00 -.148E+03 0.153E+02 -.690E+00 0.241E+01 -.336E+00 -.277E-03 0.367E-03 -.189E-05 -.967E+02 0.426E+00 0.123E+03 0.953E+02 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----------------------------------------------------------------------------------- 4.63322 5.34085 6.22153 -0.090939 -0.103661 -0.063707 10.90890 6.07684 6.63117 -0.001715 -0.035307 -0.198200 8.66647 5.50897 5.03166 0.709779 -0.359235 0.041758 5.62242 6.73739 6.48540 -0.152818 0.188080 0.046095 2.89963 5.46403 5.92773 0.119658 -0.000681 -0.002538 5.31453 3.71377 6.28211 -0.033727 0.131363 -0.021388 10.33539 5.84235 4.98386 0.156436 0.032114 0.036833 12.45018 6.81591 6.95398 0.012291 0.003055 0.025329 9.93736 5.47088 7.94625 -0.022259 -0.020290 0.043006 6.67533 7.08228 5.22754 -0.804729 0.617696 0.362866 4.74109 7.92619 6.66356 -0.053096 -0.074817 0.082164 6.54595 6.49521 7.62264 -0.018315 0.048461 -0.048999 2.54681 6.91144 5.89550 -0.023367 0.010730 -0.012918 2.13984 4.77829 7.01138 -0.031486 -0.015190 0.011826 2.54369 4.83190 4.62245 -0.012187 -0.011363 -0.005350 6.24302 3.46968 5.13660 -0.029193 -0.007835 0.002874 4.17326 2.75562 6.18525 -0.002018 0.004324 0.010855 6.05850 3.50522 7.55549 0.015785 -0.008475 0.021158 6.35431 7.23652 4.33174 -0.255128 0.131267 -0.258208 10.68345 7.10095 4.23262 -0.010618 -0.138288 0.060513 10.97155 4.66454 4.32497 0.154957 -0.012010 -0.017237 13.11679 7.08814 5.64372 0.014354 0.011327 -0.000583 13.32515 5.90818 7.75793 0.028077 0.017007 0.002661 12.31386 8.10524 7.70130 0.016391 -0.002723 0.001330 8.68656 6.25867 8.17300 0.066899 -0.022876 -0.003812 10.77915 5.60219 9.17909 0.004529 -0.007516 0.009622 9.56541 4.03330 7.77410 0.007442 0.012223 0.009869 8.27650 4.66916 4.62666 0.043476 -0.224234 -0.094362 7.95819 6.24189 5.14781 0.191520 -0.163146 -0.041457 ----------------------------------------------------------------------------------- total drift: 0.005576 -0.005159 -0.008636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.2535525343 eV energy without entropy= -134.2709352637 energy(sigma->0) = -134.25934678 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.968 2.192 0.006 3.166 2 0.969 2.199 0.006 3.174 3 0.964 2.262 0.013 3.238 4 0.682 0.970 0.258 1.910 5 0.694 0.987 0.165 1.846 6 0.693 0.989 0.162 1.844 7 0.679 0.984 0.242 1.905 8 0.690 0.993 0.171 1.855 9 0.690 0.987 0.171 1.848 10 1.245 2.967 0.010 4.222 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 0.155 0.006 0.000 0.162 20 0.150 0.001 0.000 0.151 21 0.152 0.001 0.000 0.153 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 0.151 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 0.162 0.004 0.000 0.167 29 0.153 0.005 0.000 0.158 -------------------------------------------------- tot 11.15 15.56 1.21 27.91 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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): 23.968 User time (sec): 22.618 System time (sec): 1.350 Elapsed time (sec): 24.079 Maximum memory used (kb): 1196368. Average memory used (kb): N/A Minor page faults: 166442 Major page faults: 0 Voluntary context switches: 356