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 22:01:51 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 0.274 0.471 0.521- 4 1.74 5 1.76 6 1.76 2 0.759 0.482 0.549- 8 1.74 9 1.75 7 1.75 3 0.607 0.440 0.416- 28 1.02 29 1.02 7 1.71 4 0.343 0.586 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.159 0.481 0.497- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.720 0.465 0.413- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.862 0.544 0.576- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.695 0.432 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.416 0.605 0.439- 19 0.97 4 1.67 11 0.284 0.685 0.555- 4 1.49 12 0.402 0.567 0.639- 4 1.49 13 0.135 0.602 0.495- 5 1.49 14 0.108 0.424 0.587- 5 1.49 15 0.135 0.429 0.389- 5 1.49 16 0.381 0.315 0.431- 6 1.49 17 0.243 0.256 0.519- 6 1.49 18 0.369 0.318 0.633- 6 1.49 19 0.393 0.627 0.366- 10 0.97 20 0.745 0.568 0.350- 7 1.50 21 0.761 0.365 0.358- 7 1.50 22 0.907 0.566 0.467- 8 1.50 23 0.921 0.468 0.643- 8 1.49 24 0.853 0.651 0.639- 8 1.50 25 0.611 0.497 0.678- 9 1.49 26 0.751 0.443 0.762- 9 1.50 27 0.670 0.312 0.645- 9 1.49 28 0.582 0.368 0.384- 3 1.02 29 0.559 0.499 0.426- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.274221150 0.470997610 0.521478280 0.759065850 0.482406440 0.549264750 0.607005610 0.439972040 0.416199830 0.343050200 0.585809700 0.541616840 0.159110320 0.481496980 0.497255600 0.319222510 0.335865430 0.526306010 0.719529020 0.465017490 0.413004340 0.862230350 0.543597560 0.576452490 0.694597510 0.431803970 0.659775680 0.416295690 0.604994390 0.438710750 0.284384670 0.685246720 0.555092800 0.402043720 0.566627240 0.639296070 0.134795050 0.601982180 0.494510540 0.107917550 0.424249120 0.587280550 0.134682890 0.428798540 0.388608290 0.381461730 0.315109470 0.431325100 0.243321050 0.255669420 0.518516200 0.368791380 0.317981920 0.632656580 0.392873960 0.626895630 0.366471390 0.744508700 0.567816200 0.349870910 0.760579370 0.365422480 0.358476560 0.907002550 0.566297590 0.467399830 0.920599990 0.468053760 0.643404810 0.853464000 0.651023540 0.638686710 0.611275050 0.497348970 0.678033910 0.751193780 0.442678070 0.762035280 0.670373960 0.312018480 0.644786620 0.581740750 0.368363100 0.383908280 0.559095580 0.499424310 0.425995590 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) 0.27422115 0.47099761 0.52147828 0.75906585 0.48240644 0.54926475 0.60700561 0.43997204 0.41619983 0.34305020 0.58580970 0.54161684 0.15911032 0.48149698 0.49725560 0.31922251 0.33586543 0.52630601 0.71952902 0.46501749 0.41300434 0.86223035 0.54359756 0.57645249 0.69459751 0.43180397 0.65977568 0.41629569 0.60499439 0.43871075 0.28438467 0.68524672 0.55509280 0.40204372 0.56662724 0.63929607 0.13479505 0.60198218 0.49451054 0.10791755 0.42424912 0.58728055 0.13468289 0.42879854 0.38860829 0.38146173 0.31510947 0.43132510 0.24332105 0.25566942 0.51851620 0.36879138 0.31798192 0.63265658 0.39287396 0.62689563 0.36647139 0.74450870 0.56781620 0.34987091 0.76057937 0.36542248 0.35847656 0.90700255 0.56629759 0.46739983 0.92059999 0.46805376 0.64340481 0.85346400 0.65102354 0.63868671 0.61127505 0.49734897 0.67803391 0.75119378 0.44267807 0.76203528 0.67037396 0.31201848 0.64478662 0.58174075 0.36836310 0.38390828 0.55909558 0.49942431 0.42599559 position of ions in cartesian coordinates (Angst): 4.11331725 5.65197132 6.25773936 11.38598775 5.78887728 6.59117700 9.10508415 5.27966448 4.99439796 5.14575300 7.02971640 6.49940208 2.38665480 5.77796376 5.96706720 4.78833765 4.03038516 6.31567212 10.79293530 5.58020988 4.95605208 12.93345525 6.52317072 6.91742988 10.41896265 5.18164764 7.91730816 6.24443535 7.25993268 5.26452900 4.26577005 8.22296064 6.66111360 6.03065580 6.79952688 7.67155284 2.02192575 7.22378616 5.93412648 1.61876325 5.09098944 7.04736660 2.02024335 5.14558248 4.66329948 5.72192595 3.78131364 5.17590120 3.64981575 3.06803304 6.22219440 5.53187070 3.81578304 7.59187896 5.89310940 7.52274756 4.39765668 11.16763050 6.81379440 4.19845092 11.40869055 4.38506976 4.30171872 13.60503825 6.79557108 5.60879796 13.80899985 5.61664512 7.72085772 12.80196000 7.81228248 7.66424052 9.16912575 5.96818764 8.13640692 11.26790670 5.31213684 9.14442336 10.05560940 3.74422176 7.73743944 8.72611125 4.42035720 4.60689936 8.38643370 5.99309172 5.11194708 -------------------------------------------------------------------------------------------------------- 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 411361. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3194. 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 2440 Maximum index for augmentation-charges 4330 (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) : 0.4039861E+03 (-0.1591352E+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 = 1763.00817198 -Hartree energ DENC = -3276.75752520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49802733 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00636807 eigenvalues EBANDS = -342.42155198 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.98613561 eV energy without entropy = 403.99250368 energy(sigma->0) = 403.98825830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4173998E+03 (-0.3984485E+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 = 1763.00817198 -Hartree energ DENC = -3276.75752520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49802733 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00291171 eigenvalues EBANDS = -759.83061199 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.41364462 eV energy without entropy = -13.41655633 energy(sigma->0) = -13.41461519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1271525E+03 (-0.1265011E+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 = 1763.00817198 -Hartree energ DENC = -3276.75752520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49802733 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01301433 eigenvalues EBANDS = -886.99317204 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.56610204 eV energy without entropy = -140.57911637 energy(sigma->0) = -140.57044015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8435057E+01 (-0.8417690E+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 = 1763.00817198 -Hartree energ DENC = -3276.75752520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49802733 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01915731 eigenvalues EBANDS = -895.43437234 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.00115937 eV energy without entropy = -149.02031668 energy(sigma->0) = -149.00754514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2285742E+00 (-0.2284632E+00) number of electron 64.0000010 magnetization augmentation part 1.0292150 magnetization Broyden mixing: rms(total) = 0.24783E+01 rms(broyden)= 0.24771E+01 rms(prec ) = 0.27925E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3276.75752520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49802733 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01953892 eigenvalues EBANDS = -895.66332818 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22973361 eV energy without entropy = -149.24927252 energy(sigma->0) = -149.23624658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239642E+02 (-0.3760092E+01) number of electron 64.0000014 magnetization augmentation part 0.5826607 magnetization Broyden mixing: rms(total) = 0.13084E+01 rms(broyden)= 0.13082E+01 rms(prec ) = 0.14006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 1.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3390.41413726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35210467 PAW double counting = 3165.00835628 -3066.30882166 entropy T*S EENTRO = 0.02695720 eigenvalues EBANDS = -776.15193672 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.83331409 eV energy without entropy = -136.86027129 energy(sigma->0) = -136.84229982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1453856E+01 (-0.4696469E+00) number of electron 64.0000015 magnetization augmentation part 0.4620442 magnetization Broyden mixing: rms(total) = 0.60132E+00 rms(broyden)= 0.60112E+00 rms(prec ) = 0.66367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 1.2454 1.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3434.30104640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09438956 PAW double counting = 5295.51019145 -5197.28896488 entropy T*S EENTRO = 0.02307508 eigenvalues EBANDS = -734.07126656 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.37945834 eV energy without entropy = -135.40253342 energy(sigma->0) = -135.38715003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6307599E+00 (-0.9277325E-01) number of electron 64.0000014 magnetization augmentation part 0.4922979 magnetization Broyden mixing: rms(total) = 0.20920E+00 rms(broyden)= 0.20918E+00 rms(prec ) = 0.24964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 2.2237 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3455.11344666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96872279 PAW double counting = 6195.70901947 -6097.68948031 entropy T*S EENTRO = 0.01976867 eigenvalues EBANDS = -714.29744579 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.74869841 eV energy without entropy = -134.76846708 energy(sigma->0) = -134.75528797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1545711E+00 (-0.2883190E-01) number of electron 64.0000014 magnetization augmentation part 0.4981639 magnetization Broyden mixing: rms(total) = 0.59700E-01 rms(broyden)= 0.59653E-01 rms(prec ) = 0.95296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 2.2099 1.1575 1.1575 0.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3476.41197127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.45603167 PAW double counting = 6654.33194059 -6556.44793338 entropy T*S EENTRO = 0.01772957 eigenvalues EBANDS = -694.19408793 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59412734 eV energy without entropy = -134.61185691 energy(sigma->0) = -134.60003720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1987261E-01 (-0.4958502E-02) number of electron 64.0000014 magnetization augmentation part 0.4921585 magnetization Broyden mixing: rms(total) = 0.40154E-01 rms(broyden)= 0.40135E-01 rms(prec ) = 0.68335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 1.9886 1.9886 0.9566 1.1712 1.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3483.51529190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.73497510 PAW double counting = 6653.74390664 -6555.85353007 entropy T*S EENTRO = 0.01688462 eigenvalues EBANDS = -687.35536253 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57425474 eV energy without entropy = -134.59113935 energy(sigma->0) = -134.57988294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.9088077E-02 (-0.9459693E-03) number of electron 64.0000014 magnetization augmentation part 0.4914538 magnetization Broyden mixing: rms(total) = 0.17194E-01 rms(broyden)= 0.17190E-01 rms(prec ) = 0.43019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 2.4928 2.4928 1.0173 1.0173 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3488.91646998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.87794337 PAW double counting = 6614.97548367 -6517.05172498 entropy T*S EENTRO = 0.01825660 eigenvalues EBANDS = -682.12281875 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56516666 eV energy without entropy = -134.58342326 energy(sigma->0) = -134.57125219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5506925E-02 (-0.8246480E-03) number of electron 64.0000014 magnetization augmentation part 0.4914041 magnetization Broyden mixing: rms(total) = 0.12805E-01 rms(broyden)= 0.12803E-01 rms(prec ) = 0.27590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6257 3.0246 2.5913 0.9469 1.2295 1.2295 1.1790 1.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3495.63937099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09092496 PAW double counting = 6601.79784108 -6503.85623783 entropy T*S EENTRO = 0.01828961 eigenvalues EBANDS = -675.62526998 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55965973 eV energy without entropy = -134.57794935 energy(sigma->0) = -134.56575627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4742901E-02 (-0.6442253E-03) number of electron 64.0000014 magnetization augmentation part 0.4908751 magnetization Broyden mixing: rms(total) = 0.10625E-01 rms(broyden)= 0.10622E-01 rms(prec ) = 0.17307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6815 3.6516 2.3770 2.1930 1.1106 1.1106 0.9480 1.0306 1.0306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3499.82504253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13899710 PAW double counting = 6572.25129254 -6474.29565412 entropy T*S EENTRO = 0.01710145 eigenvalues EBANDS = -671.50526048 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56440263 eV energy without entropy = -134.58150409 energy(sigma->0) = -134.57010312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5726451E-02 (-0.2060843E-03) number of electron 64.0000014 magnetization augmentation part 0.4916059 magnetization Broyden mixing: rms(total) = 0.62996E-02 rms(broyden)= 0.62971E-02 rms(prec ) = 0.10246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8166 4.8091 2.6334 2.2396 1.2554 1.2554 0.9734 0.9734 1.1049 1.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3501.85625666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17457288 PAW double counting = 6580.05885053 -6482.10439057 entropy T*S EENTRO = 0.01746563 eigenvalues EBANDS = -669.51453431 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57012909 eV energy without entropy = -134.58759472 energy(sigma->0) = -134.57595096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5200350E-02 (-0.1980785E-03) number of electron 64.0000014 magnetization augmentation part 0.4919447 magnetization Broyden mixing: rms(total) = 0.51313E-02 rms(broyden)= 0.51270E-02 rms(prec ) = 0.73806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8073 5.5670 2.5671 2.2932 1.2195 1.2195 1.1787 0.9646 0.9646 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3502.79382036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17187592 PAW double counting = 6578.72361035 -6480.76995807 entropy T*S EENTRO = 0.01816544 eigenvalues EBANDS = -668.57936613 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57532944 eV energy without entropy = -134.59349488 energy(sigma->0) = -134.58138458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2835112E-02 (-0.3501874E-04) number of electron 64.0000014 magnetization augmentation part 0.4917990 magnetization Broyden mixing: rms(total) = 0.31791E-02 rms(broyden)= 0.31783E-02 rms(prec ) = 0.49464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8951 6.2295 2.8498 2.3421 1.8728 1.2612 1.2612 1.0806 1.0806 1.0665 0.9011 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3502.92022149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16475370 PAW double counting = 6582.62928482 -6484.67542354 entropy T*S EENTRO = 0.01785186 eigenvalues EBANDS = -668.44857331 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57816455 eV energy without entropy = -134.59601641 energy(sigma->0) = -134.58411517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3821581E-02 (-0.5242703E-04) number of electron 64.0000014 magnetization augmentation part 0.4917749 magnetization Broyden mixing: rms(total) = 0.16361E-02 rms(broyden)= 0.16353E-02 rms(prec ) = 0.26720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9734 7.0726 3.3991 2.4320 2.2773 1.0409 1.0409 1.1790 1.1790 1.1042 0.9394 1.0083 1.0083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.03747177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15355157 PAW double counting = 6586.20556686 -6488.25203881 entropy T*S EENTRO = 0.01772488 eigenvalues EBANDS = -668.32348226 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58198613 eV energy without entropy = -134.59971100 energy(sigma->0) = -134.58789442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1426220E-02 (-0.1286909E-04) number of electron 64.0000014 magnetization augmentation part 0.4914674 magnetization Broyden mixing: rms(total) = 0.18098E-02 rms(broyden)= 0.18093E-02 rms(prec ) = 0.23715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9770 7.5385 3.5122 2.3561 2.3561 1.1017 1.1017 1.2297 1.2297 1.2215 1.2215 0.9239 0.9545 0.9545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.14919156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15356290 PAW double counting = 6586.76853674 -6488.81600251 entropy T*S EENTRO = 0.01774496 eigenvalues EBANDS = -668.21222629 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58341235 eV energy without entropy = -134.60115731 energy(sigma->0) = -134.58932734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6715100E-03 (-0.7895493E-05) number of electron 64.0000014 magnetization augmentation part 0.4913554 magnetization Broyden mixing: rms(total) = 0.98628E-03 rms(broyden)= 0.98554E-03 rms(prec ) = 0.13720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9573 7.7781 3.7401 2.4226 2.4226 1.0865 1.0865 1.3598 1.3598 1.2257 1.2257 0.9206 0.9206 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.16059018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15240040 PAW double counting = 6584.38903762 -6486.43653926 entropy T*S EENTRO = 0.01787008 eigenvalues EBANDS = -668.20042594 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58408386 eV energy without entropy = -134.60195394 energy(sigma->0) = -134.59004055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3856091E-03 (-0.2711271E-05) number of electron 64.0000014 magnetization augmentation part 0.4914871 magnetization Broyden mixing: rms(total) = 0.77893E-03 rms(broyden)= 0.77865E-03 rms(prec ) = 0.10071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0469 8.1957 4.6181 2.7405 2.4958 2.1405 1.0680 1.0680 1.2269 1.2269 1.0677 1.0677 1.0140 0.8917 0.9412 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.14634182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15135869 PAW double counting = 6583.36514486 -6485.41225179 entropy T*S EENTRO = 0.01785795 eigenvalues EBANDS = -668.21440077 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58446947 eV energy without entropy = -134.60232741 energy(sigma->0) = -134.59042212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.2515290E-03 (-0.1676196E-05) number of electron 64.0000014 magnetization augmentation part 0.4915731 magnetization Broyden mixing: rms(total) = 0.60612E-03 rms(broyden)= 0.60599E-03 rms(prec ) = 0.72529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0458 8.5039 4.9566 2.8730 2.4351 2.0444 1.1241 1.1241 1.2559 1.2559 1.1061 1.1061 1.0481 0.9346 0.9346 1.0151 1.0151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.15270331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15185617 PAW double counting = 6582.79998028 -6484.84682284 entropy T*S EENTRO = 0.01784686 eigenvalues EBANDS = -668.20904158 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58472100 eV energy without entropy = -134.60256786 energy(sigma->0) = -134.59066995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6750913E-04 (-0.7548924E-06) number of electron 64.0000014 magnetization augmentation part 0.4915705 magnetization Broyden mixing: rms(total) = 0.19364E-03 rms(broyden)= 0.19344E-03 rms(prec ) = 0.27141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0780 8.6346 5.5785 2.9698 2.4752 2.0167 2.0167 1.0939 1.0939 1.0720 1.0720 1.1762 1.1762 1.2217 0.9738 0.9738 0.8909 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.15829771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15199647 PAW double counting = 6583.33363668 -6485.38044925 entropy T*S EENTRO = 0.01779424 eigenvalues EBANDS = -668.20363235 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58478851 eV energy without entropy = -134.60258275 energy(sigma->0) = -134.59071992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.5049492E-04 (-0.6897675E-06) number of electron 64.0000014 magnetization augmentation part 0.4915152 magnetization Broyden mixing: rms(total) = 0.38558E-03 rms(broyden)= 0.38544E-03 rms(prec ) = 0.43701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0895 8.8728 5.8942 3.2312 2.5695 2.1679 2.1679 1.1553 1.1553 1.0868 1.0868 1.2196 1.2196 1.0088 1.0088 1.0210 0.9467 0.9467 0.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.16671436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15223313 PAW double counting = 6583.69322927 -6485.74009660 entropy T*S EENTRO = 0.01778570 eigenvalues EBANDS = -668.19543955 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58483900 eV energy without entropy = -134.60262470 energy(sigma->0) = -134.59076757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1680258E-04 (-0.1682712E-06) number of electron 64.0000014 magnetization augmentation part 0.4915149 magnetization Broyden mixing: rms(total) = 0.23700E-03 rms(broyden)= 0.23698E-03 rms(prec ) = 0.27093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1029 8.9537 6.2540 3.5303 2.6478 2.3568 1.6182 1.6182 1.1051 1.1051 1.4352 1.2348 1.1890 1.1890 1.0530 1.0530 0.9430 0.9430 0.8905 0.8345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.16540791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15205828 PAW double counting = 6583.62054971 -6485.66741688 entropy T*S EENTRO = 0.01780186 eigenvalues EBANDS = -668.19660427 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58485580 eV energy without entropy = -134.60265766 energy(sigma->0) = -134.59078976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7442675E-05 (-0.3126341E-06) number of electron 64.0000014 magnetization augmentation part 0.4915149 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.00817198 -Hartree energ DENC = -3503.16129345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15182423 PAW double counting = 6583.48325687 -6485.53013580 entropy T*S EENTRO = 0.01782799 eigenvalues EBANDS = -668.20050649 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58486325 eV energy without entropy = -134.60269124 energy(sigma->0) = -134.59080591 -------------------------------------------------------------------------------------------------------- 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 -72.4087 2 -71.8964 3 -72.1028 4 -93.3185 5 -92.9723 6 -93.0587 7 -92.6983 8 -92.6476 9 -92.5792 10 -80.2132 11 -40.1911 12 -40.1121 13 -40.1983 14 -40.0514 15 -40.0665 16 -40.1800 17 -40.3120 18 -40.1936 19 -44.5268 20 -39.6254 21 -39.6457 22 -39.9084 23 -39.7924 24 -39.7739 25 -39.6862 26 -39.7519 27 -39.7387 28 -42.8220 29 -42.6107 E-fermi : -5.0371 XC(G=0): -1.8700 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2.00000 3 -20.1628 2.00000 4 -19.5438 2.00000 5 -13.5690 2.00000 6 -13.0276 2.00000 7 -12.7107 2.00000 8 -12.6504 2.00000 9 -12.2041 2.00000 10 -11.3115 2.00000 11 -11.1487 2.00000 12 -10.7806 2.00000 13 -9.3800 2.00000 14 -9.2808 2.00000 15 -9.1061 2.00000 16 -8.8592 2.00000 17 -8.7646 2.00000 18 -8.3696 2.00000 19 -8.2300 2.00000 20 -7.9822 2.00000 21 -7.8368 2.00000 22 -7.6541 2.00000 23 -7.4404 2.00000 24 -7.2872 2.00000 25 -7.2660 2.00000 26 -7.2156 2.00000 27 -7.1357 2.00000 28 -6.9468 2.00000 29 -6.9266 2.00000 30 -5.8466 2.00000 31 -5.4126 2.02328 32 -5.1956 1.97628 33 -0.6209 -0.00000 34 -0.2589 -0.00000 35 0.0112 -0.00000 36 0.1665 -0.00000 37 0.2065 -0.00000 38 0.4244 0.00000 39 0.5061 0.00000 40 0.5960 0.00000 41 0.7239 0.00000 42 0.8097 0.00000 43 0.8714 0.00000 44 0.9379 0.00000 45 1.0059 0.00000 46 1.0205 0.00000 47 1.0706 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.797 16.565 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.565 19.889 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.147 -0.002 -0.001 -9.871 -0.004 -0.002 -0.000 -0.000 -0.002 -7.098 -0.008 -0.004 -9.794 -0.013 -0.000 -0.000 -0.001 -0.008 -7.147 -0.002 -0.013 -9.871 0.000 0.001 -9.871 -0.004 -0.002 -12.976 -0.006 -0.002 0.000 0.000 -0.004 -9.794 -0.013 -0.006 -12.857 -0.020 -0.000 -0.000 -0.002 -0.013 -9.871 -0.002 -0.020 -12.975 total augmentation occupancy for first ion, spin component: 1 7.509 -3.434 -0.018 -0.002 0.017 0.004 -0.001 -0.006 -3.434 1.647 0.027 0.006 -0.010 -0.003 0.001 0.004 -0.018 0.027 2.359 0.014 0.023 -0.432 -0.008 -0.006 -0.002 0.006 0.014 2.058 0.055 -0.008 -0.243 -0.033 0.017 -0.010 0.023 0.055 2.351 -0.006 -0.033 -0.430 0.004 -0.003 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2173.83256 -201.52124 -209.30507 189.32847 -66.77388 19.88952 Hartree 2512.53240 508.07061 482.57459 99.37043 -51.64864 11.78929 E(xc) -230.17421 -230.82058 -230.75615 0.18887 -0.02104 0.12216 Local -5326.27915 -960.80255 -926.93130 -285.12202 118.81535 -26.57585 n-local 108.89223 106.66404 104.37848 1.35445 0.66367 0.29978 augment -20.34992 -20.07184 -20.90041 0.07860 0.22430 -0.27300 Kinetic 772.54444 789.64799 792.19672 -5.04159 -1.28988 -5.23444 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5323615 -3.3642704 -3.2738453 0.1572067 -0.0301235 0.0174687 in kB -2.6201248 -2.4954434 -2.4283707 0.1166079 -0.0223440 0.0129574 external PRESSURE = -2.5146463 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 ----------------------------------------------------------------------------------------------- 0.538E+02 0.231E+02 -.183E+02 -.538E+02 -.217E+02 0.187E+02 0.191E-01 -.138E+01 -.347E+00 -.170E-03 0.112E-04 0.314E-04 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0.653E+01 0.446E+02 -.142E+02 -.728E+01 -.476E+02 0.138E+02 0.754E+00 0.294E+01 0.367E+00 0.103E-04 0.446E-04 0.389E-04 0.281E+02 0.725E+02 0.400E+02 -.308E+02 -.786E+02 -.427E+02 0.270E+01 0.614E+01 0.272E+01 0.352E-04 0.413E-04 0.106E-05 0.420E+02 -.447E+02 0.412E+01 -.471E+02 0.498E+02 -.325E+01 0.512E+01 -.505E+01 -.871E+00 0.870E-04 -.569E-04 -.311E-04 ----------------------------------------------------------------------------------------------- 0.295E+02 -.421E+01 0.147E+02 0.782E-13 -.284E-13 0.102E-12 -.295E+02 0.422E+01 -.147E+02 -.767E-03 0.292E-03 -.951E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.11332 5.65197 6.25774 -0.001882 -0.011002 -0.008121 11.38599 5.78888 6.59118 -0.011488 0.001654 -0.015061 9.10508 5.27966 4.99440 -0.079915 -0.011423 -0.012550 5.14575 7.02972 6.49940 0.023310 0.005239 -0.000382 2.38665 5.77796 5.96707 0.005298 0.006011 -0.004013 4.78834 4.03039 6.31567 0.005131 0.004817 -0.000919 10.79294 5.58021 4.95605 0.022922 0.012391 0.001628 12.93346 6.52317 6.91743 -0.003492 0.000334 0.002255 10.41896 5.18165 7.91731 -0.000785 0.000011 0.005945 6.24444 7.25993 5.26453 -0.000046 -0.022828 0.000837 4.26577 8.22296 6.66111 0.011230 -0.005637 -0.003805 6.03066 6.79953 7.67155 0.005367 -0.002655 0.006642 2.02193 7.22379 5.93413 0.000886 0.005254 -0.006896 1.61876 5.09099 7.04737 -0.000478 0.000340 -0.000327 2.02024 5.14558 4.66330 0.003395 -0.003386 -0.001489 5.72193 3.78131 5.17590 0.000467 -0.001434 -0.003140 3.64982 3.06803 6.22219 0.001096 0.002143 0.005919 5.53187 3.81578 7.59188 0.004730 0.000671 0.000436 5.89311 7.52275 4.39766 0.022678 -0.008622 0.011633 11.16763 6.81379 4.19845 -0.000723 -0.001336 0.001818 11.40869 4.38507 4.30172 -0.012158 -0.001880 -0.001014 13.60504 6.79557 5.60880 -0.000358 0.001779 -0.001564 13.80900 5.61665 7.72086 -0.005428 -0.003746 -0.000558 12.80196 7.81228 7.66424 -0.003186 0.002015 0.002569 9.16913 5.96819 8.13641 -0.005836 0.001152 -0.002956 11.26791 5.31214 9.14442 -0.000800 -0.000005 0.001810 10.05561 3.74422 7.73744 0.001972 -0.003734 0.001605 8.72611 4.42036 4.60690 0.001830 0.039521 0.017951 8.38643 5.99309 5.11195 0.016263 -0.005643 0.001747 ----------------------------------------------------------------------------------- total drift: 0.009293 0.010505 -0.016695 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5848632464 eV energy without entropy= -134.6026912355 energy(sigma->0) = -134.59080591 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.195 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.956 2.250 0.013 3.219 4 0.681 0.969 0.261 1.911 5 0.693 0.988 0.167 1.848 6 0.693 0.992 0.164 1.849 7 0.678 0.982 0.240 1.901 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.246 2.940 0.010 4.196 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.160 0.004 0.000 0.165 29 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411361. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3194. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.151 User time (sec): 148.063 System time (sec): 1.088 Elapsed time (sec): 149.290 Maximum memory used (kb): 1209808. Average memory used (kb): N/A Minor page faults: 160189 Major page faults: 0 Voluntary context switches: 2544