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 22:27:57 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 0.305 0.447 0.519- 4 1.74 5 1.76 6 1.76 2 0.731 0.504 0.552- 8 1.74 9 1.75 7 1.75 3 0.582 0.456 0.419- 28 1.02 29 1.02 7 1.71 4 0.370 0.564 0.541- 11 1.49 12 1.50 10 1.67 1 1.74 5 0.190 0.458 0.494- 14 1.49 15 1.49 13 1.49 1 1.76 6 0.350 0.312 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.694 0.485 0.415- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.834 0.566 0.579- 23 1.49 24 1.49 22 1.49 2 1.74 9 0.666 0.453 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.439 0.595 0.436- 19 0.97 4 1.67 11 0.312 0.664 0.556- 4 1.49 12 0.433 0.544 0.636- 4 1.50 13 0.166 0.579 0.492- 5 1.49 14 0.139 0.401 0.585- 5 1.49 15 0.166 0.406 0.386- 5 1.49 16 0.412 0.292 0.428- 6 1.49 17 0.274 0.232 0.516- 6 1.49 18 0.400 0.295 0.630- 6 1.49 19 0.419 0.606 0.360- 10 0.97 20 0.716 0.589 0.353- 7 1.50 21 0.735 0.386 0.360- 7 1.50 22 0.878 0.588 0.470- 8 1.49 23 0.892 0.490 0.646- 8 1.49 24 0.824 0.673 0.641- 8 1.49 25 0.583 0.519 0.681- 9 1.49 26 0.722 0.464 0.765- 9 1.50 27 0.641 0.334 0.648- 9 1.49 28 0.555 0.385 0.385- 3 1.02 29 0.535 0.517 0.429- 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) 0.304574370 0.446957850 0.519154890 0.730831960 0.503972880 0.551975770 0.581912250 0.455647420 0.419031990 0.370286130 0.564469720 0.540813480 0.189604930 0.458042820 0.494267570 0.350439730 0.312163100 0.523811850 0.693691650 0.484503810 0.415014860 0.833686740 0.565523380 0.579310060 0.665806300 0.453233810 0.661996610 0.439424280 0.595394140 0.436338220 0.312006190 0.664138750 0.555837410 0.432833430 0.543748950 0.635891240 0.166119510 0.578902290 0.491617750 0.138905210 0.401045750 0.584619540 0.165874350 0.405518650 0.385566390 0.412379750 0.291824880 0.428386790 0.274429940 0.232314750 0.515791530 0.400201560 0.294792360 0.630084280 0.419463790 0.606244580 0.360436870 0.715752000 0.589153310 0.352576570 0.735410130 0.385653790 0.359693090 0.877921890 0.588049820 0.469968720 0.891765340 0.489731760 0.646076000 0.824495640 0.672783920 0.641442380 0.582674040 0.518786530 0.680831850 0.722024360 0.464238450 0.764574390 0.641192130 0.333595320 0.647594620 0.555486310 0.385379460 0.384920310 0.535240030 0.517156060 0.428795520 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) 0.30457437 0.44695785 0.51915489 0.73083196 0.50397288 0.55197577 0.58191225 0.45564742 0.41903199 0.37028613 0.56446972 0.54081348 0.18960493 0.45804282 0.49426757 0.35043973 0.31216310 0.52381185 0.69369165 0.48450381 0.41501486 0.83368674 0.56552338 0.57931006 0.66580630 0.45323381 0.66199661 0.43942428 0.59539414 0.43633822 0.31200619 0.66413875 0.55583741 0.43283343 0.54374895 0.63589124 0.16611951 0.57890229 0.49161775 0.13890521 0.40104575 0.58461954 0.16587435 0.40551865 0.38556639 0.41237975 0.29182488 0.42838679 0.27442994 0.23231475 0.51579153 0.40020156 0.29479236 0.63008428 0.41946379 0.60624458 0.36043687 0.71575200 0.58915331 0.35257657 0.73541013 0.38565379 0.35969309 0.87792189 0.58804982 0.46996872 0.89176534 0.48973176 0.64607600 0.82449564 0.67278392 0.64144238 0.58267404 0.51878653 0.68083185 0.72202436 0.46423845 0.76457439 0.64119213 0.33359532 0.64759462 0.55548631 0.38537946 0.38492031 0.53524003 0.51715606 0.42879552 position of ions in cartesian coordinates (Angst): 4.56861555 5.36349420 6.22985868 10.96247940 6.04767456 6.62370924 8.72868375 5.46776904 5.02838388 5.55429195 6.77363664 6.48976176 2.84407395 5.49651384 5.93121084 5.25659595 3.74595720 6.28574220 10.40537475 5.81404572 4.98017832 12.50530110 6.78628056 6.95172072 9.98709450 5.43880572 7.94395932 6.59136420 7.14472968 5.23605864 4.68009285 7.96966500 6.67004892 6.49250145 6.52498740 7.63069488 2.49179265 6.94682748 5.89941300 2.08357815 4.81254900 7.01543448 2.48811525 4.86622380 4.62679668 6.18569625 3.50189856 5.14064148 4.11644910 2.78777700 6.18949836 6.00302340 3.53750832 7.56101136 6.29195685 7.27493496 4.32524244 10.73628000 7.06983972 4.23091884 11.03115195 4.62784548 4.31631708 13.16882835 7.05659784 5.63962464 13.37648010 5.87678112 7.75291200 12.36743460 8.07340704 7.69730856 8.74011060 6.22543836 8.16998220 10.83036540 5.57086140 9.17489268 9.61788195 4.00314384 7.77113544 8.33229465 4.62455352 4.61904372 8.02860045 6.20587272 5.14554624 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2429 Maximum index for augmentation-charges 4329 (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) : 0.4074796E+03 (-0.1590115E+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 = 1976.87920646 -Hartree energ DENC = -3488.88851786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90090498 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02728139 eigenvalues EBANDS = -341.05011006 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.47958368 eV energy without entropy = 407.50686507 energy(sigma->0) = 407.48867748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4190258E+03 (-0.3998346E+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 = 1976.87920646 -Hartree energ DENC = -3488.88851786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90090498 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00722443 eigenvalues EBANDS = -760.11039184 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.54619228 eV energy without entropy = -11.55341671 energy(sigma->0) = -11.54860043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1295491E+03 (-0.1289417E+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 = 1976.87920646 -Hartree energ DENC = -3488.88851786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90090498 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00852686 eigenvalues EBANDS = -889.66082281 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.09532082 eV energy without entropy = -141.10384768 energy(sigma->0) = -141.09816311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7779330E+01 (-0.7767810E+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 = 1976.87920646 -Hartree energ DENC = -3488.88851786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90090498 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01775564 eigenvalues EBANDS = -897.44938170 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.87465094 eV energy without entropy = -148.89240658 energy(sigma->0) = -148.88056949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1909944E+00 (-0.1908931E+00) number of electron 63.9999915 magnetization augmentation part 1.0317313 magnetization Broyden mixing: rms(total) = 0.24762E+01 rms(broyden)= 0.24750E+01 rms(prec ) = 0.27897E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3488.88851786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90090498 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01793106 eigenvalues EBANDS = -897.64055156 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.06564537 eV energy without entropy = -149.08357643 energy(sigma->0) = -149.07162239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1235353E+02 (-0.3656135E+01) number of electron 63.9999930 magnetization augmentation part 0.5953996 magnetization Broyden mixing: rms(total) = 0.13073E+01 rms(broyden)= 0.13071E+01 rms(prec ) = 0.14003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3601.75409957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.66093445 PAW double counting = 3165.40101481 -3066.70357124 entropy T*S EENTRO = 0.01815546 eigenvalues EBANDS = -778.85975027 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.71211847 eV energy without entropy = -136.73027393 energy(sigma->0) = -136.71817029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1468924E+01 (-0.4859386E+00) number of electron 63.9999933 magnetization augmentation part 0.4674466 magnetization Broyden mixing: rms(total) = 0.59857E+00 rms(broyden)= 0.59835E+00 rms(prec ) = 0.66131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 1.3286 1.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3647.00055824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.45543946 PAW double counting = 5328.63355488 -5230.44249422 entropy T*S EENTRO = 0.01650200 eigenvalues EBANDS = -735.43083668 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.24319490 eV energy without entropy = -135.25969690 energy(sigma->0) = -135.24869557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6295291E+00 (-0.9136308E-01) number of electron 63.9999932 magnetization augmentation part 0.4966388 magnetization Broyden mixing: rms(total) = 0.20649E+00 rms(broyden)= 0.20647E+00 rms(prec ) = 0.24883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 2.2156 1.1255 1.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3667.36916818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.25585483 PAW double counting = 6205.52365699 -6107.52814474 entropy T*S EENTRO = 0.01768090 eigenvalues EBANDS = -716.03874352 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.61366582 eV energy without entropy = -134.63134672 energy(sigma->0) = -134.61955945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1644443E+00 (-0.2749047E-01) number of electron 63.9999933 magnetization augmentation part 0.5038882 magnetization Broyden mixing: rms(total) = 0.57179E-01 rms(broyden)= 0.57130E-01 rms(prec ) = 0.94944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 2.2218 1.0511 1.1987 1.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3689.33020513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75081714 PAW double counting = 6648.90062903 -6551.03963406 entropy T*S EENTRO = 0.01828130 eigenvalues EBANDS = -695.27430770 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.44922153 eV energy without entropy = -134.46750283 energy(sigma->0) = -134.45531530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.2369806E-01 (-0.6357675E-02) number of electron 63.9999933 magnetization augmentation part 0.4964339 magnetization Broyden mixing: rms(total) = 0.40216E-01 rms(broyden)= 0.40196E-01 rms(prec ) = 0.67195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5552 2.2283 2.2283 0.9555 1.1820 1.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3698.26776202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09747147 PAW double counting = 6656.99572848 -6559.13048533 entropy T*S EENTRO = 0.01872282 eigenvalues EBANDS = -686.66439677 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.42552347 eV energy without entropy = -134.44424628 energy(sigma->0) = -134.43176440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.9173938E-02 (-0.1162857E-02) number of electron 63.9999933 magnetization augmentation part 0.4973253 magnetization Broyden mixing: rms(total) = 0.16222E-01 rms(broyden)= 0.16218E-01 rms(prec ) = 0.39399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5409 2.4723 2.4723 1.0020 1.0020 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3703.86627332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21220723 PAW double counting = 6604.99276852 -6507.08695560 entropy T*S EENTRO = 0.01836781 eigenvalues EBANDS = -681.21166206 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.41634953 eV energy without entropy = -134.43471733 energy(sigma->0) = -134.42247213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3521941E-02 (-0.6573874E-03) number of electron 63.9999933 magnetization augmentation part 0.4976187 magnetization Broyden mixing: rms(total) = 0.13648E-01 rms(broyden)= 0.13646E-01 rms(prec ) = 0.28292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 2.9570 2.6028 0.9493 1.1938 1.1938 1.1758 1.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3708.97158739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.37826365 PAW double counting = 6609.82531998 -6511.91106179 entropy T*S EENTRO = 0.01848465 eigenvalues EBANDS = -676.27744458 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.41282759 eV energy without entropy = -134.43131224 energy(sigma->0) = -134.41898914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.4539248E-02 (-0.6535444E-03) number of electron 63.9999933 magnetization augmentation part 0.4967798 magnetization Broyden mixing: rms(total) = 0.10841E-01 rms(broyden)= 0.10835E-01 rms(prec ) = 0.17889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7039 3.8134 2.3725 2.2772 1.1538 1.1538 0.9585 0.9511 0.9511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3713.19593362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.43553078 PAW double counting = 6583.31855076 -6485.38853034 entropy T*S EENTRO = 0.01877269 eigenvalues EBANDS = -672.13095500 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.41736683 eV energy without entropy = -134.43613952 energy(sigma->0) = -134.42362440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5540950E-02 (-0.2611505E-03) number of electron 63.9999933 magnetization augmentation part 0.4970367 magnetization Broyden mixing: rms(total) = 0.87379E-02 rms(broyden)= 0.87340E-02 rms(prec ) = 0.12487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6840 4.2310 2.3719 2.3719 1.1969 1.1969 0.9337 0.9337 0.9600 0.9600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3715.51722948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47916654 PAW double counting = 6587.10041520 -6489.17025854 entropy T*S EENTRO = 0.01872353 eigenvalues EBANDS = -669.85892292 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.42290778 eV energy without entropy = -134.44163131 energy(sigma->0) = -134.42914896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4497011E-02 (-0.1784775E-03) number of electron 63.9999933 magnetization augmentation part 0.4978878 magnetization Broyden mixing: rms(total) = 0.43681E-02 rms(broyden)= 0.43628E-02 rms(prec ) = 0.73373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7517 5.0576 2.3755 2.3755 1.2110 1.2110 1.1363 1.0169 1.0169 1.0582 1.0582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.02497956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47083980 PAW double counting = 6586.04723554 -6488.11942949 entropy T*S EENTRO = 0.01864113 eigenvalues EBANDS = -669.34491011 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.42740479 eV energy without entropy = -134.44604593 energy(sigma->0) = -134.43361851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4090508E-02 (-0.4961808E-04) number of electron 63.9999933 magnetization augmentation part 0.4976432 magnetization Broyden mixing: rms(total) = 0.42057E-02 rms(broyden)= 0.42040E-02 rms(prec ) = 0.60025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7921 5.6708 2.7749 2.3396 1.4635 1.2319 1.2319 1.0169 1.0169 1.1269 0.9305 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.35105518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.46237297 PAW double counting = 6589.89512418 -6491.96812156 entropy T*S EENTRO = 0.01866830 eigenvalues EBANDS = -669.01368191 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43149530 eV energy without entropy = -134.45016361 energy(sigma->0) = -134.43771807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2373695E-02 (-0.1306452E-04) number of electron 63.9999933 magnetization augmentation part 0.4977986 magnetization Broyden mixing: rms(total) = 0.34588E-02 rms(broyden)= 0.34587E-02 rms(prec ) = 0.47886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9049 6.6971 3.0382 2.1569 2.1569 1.0679 1.0679 1.2104 1.2104 1.2919 0.9413 1.0101 1.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.47964250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45345383 PAW double counting = 6589.65894087 -6491.73162791 entropy T*S EENTRO = 0.01865334 eigenvalues EBANDS = -668.87884453 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43386900 eV energy without entropy = -134.45252234 energy(sigma->0) = -134.44008678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2592969E-02 (-0.4312714E-04) number of electron 63.9999933 magnetization augmentation part 0.4977153 magnetization Broyden mixing: rms(total) = 0.14912E-02 rms(broyden)= 0.14891E-02 rms(prec ) = 0.22607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9215 7.0416 3.5984 2.3660 2.3660 1.1525 1.1525 1.1886 1.1886 1.0381 1.0381 1.0352 0.9406 0.8732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.59795820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44932426 PAW double counting = 6590.67212693 -6492.74440370 entropy T*S EENTRO = 0.01870480 eigenvalues EBANDS = -668.75945395 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43646197 eV energy without entropy = -134.45516676 energy(sigma->0) = -134.44269690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8712721E-03 (-0.1136876E-04) number of electron 63.9999933 magnetization augmentation part 0.4975088 magnetization Broyden mixing: rms(total) = 0.14595E-02 rms(broyden)= 0.14584E-02 rms(prec ) = 0.18600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 7.5038 3.6689 2.3809 2.3809 1.1599 1.1599 1.1197 1.1197 0.9837 0.9837 1.1967 1.0267 1.0267 0.8282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.63633318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44835412 PAW double counting = 6591.73892776 -6493.81224324 entropy T*S EENTRO = 0.01870562 eigenvalues EBANDS = -668.71994221 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43733324 eV energy without entropy = -134.45603885 energy(sigma->0) = -134.44356844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3262628E-03 (-0.2908839E-05) number of electron 63.9999933 magnetization augmentation part 0.4972950 magnetization Broyden mixing: rms(total) = 0.13398E-02 rms(broyden)= 0.13395E-02 rms(prec ) = 0.16701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9448 7.7714 4.0801 2.4971 2.4971 1.9417 1.1073 1.1073 1.2035 1.2035 0.9492 0.9492 1.1449 0.9026 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.67634114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44986397 PAW double counting = 6591.57700156 -6493.65046387 entropy T*S EENTRO = 0.01870476 eigenvalues EBANDS = -668.68162267 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43765950 eV energy without entropy = -134.45636426 energy(sigma->0) = -134.44389442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 386 total energy-change (2. order) :-0.4574320E-03 (-0.3747960E-05) number of electron 63.9999933 magnetization augmentation part 0.4973646 magnetization Broyden mixing: rms(total) = 0.61171E-03 rms(broyden)= 0.61131E-03 rms(prec ) = 0.78817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0114 8.2986 4.9305 2.8244 2.4075 2.1608 1.4132 1.0947 1.0947 1.1583 1.1583 0.9738 0.9738 0.9863 0.9863 0.9240 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.67335973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44941045 PAW double counting = 6589.73475464 -6491.80760901 entropy T*S EENTRO = 0.01869595 eigenvalues EBANDS = -668.68520712 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43811693 eV energy without entropy = -134.45681288 energy(sigma->0) = -134.44434892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1204926E-03 (-0.1809130E-05) number of electron 63.9999933 magnetization augmentation part 0.4975391 magnetization Broyden mixing: rms(total) = 0.47899E-03 rms(broyden)= 0.47855E-03 rms(prec ) = 0.56783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9851 8.3544 5.1994 2.8668 2.4925 1.8592 1.5907 1.0499 1.0499 0.9987 0.9987 1.1883 1.1883 1.0168 1.0168 0.9868 0.9868 0.9020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.65782301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44855500 PAW double counting = 6589.51165771 -6491.58438513 entropy T*S EENTRO = 0.01869048 eigenvalues EBANDS = -668.70013037 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43823743 eV energy without entropy = -134.45692790 energy(sigma->0) = -134.44446758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5737480E-04 (-0.4270368E-06) number of electron 63.9999933 magnetization augmentation part 0.4975524 magnetization Broyden mixing: rms(total) = 0.26481E-03 rms(broyden)= 0.26471E-03 rms(prec ) = 0.32230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0563 8.7268 5.7517 3.1971 2.4440 2.1232 2.1232 1.4797 1.0654 1.0654 0.9990 0.9990 1.1406 1.1406 1.0549 1.0549 0.9483 0.8496 0.8496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.65933757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44860071 PAW double counting = 6590.04721982 -6492.12004749 entropy T*S EENTRO = 0.01869215 eigenvalues EBANDS = -668.69862031 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43829480 eV energy without entropy = -134.45698695 energy(sigma->0) = -134.44452552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.3704620E-04 (-0.3773377E-06) number of electron 63.9999933 magnetization augmentation part 0.4975005 magnetization Broyden mixing: rms(total) = 0.20459E-03 rms(broyden)= 0.20443E-03 rms(prec ) = 0.23579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0599 8.9393 6.0299 3.5087 2.5610 2.2845 1.9422 1.0529 1.0529 1.3129 1.3129 1.0069 1.0069 1.1627 1.1627 1.1117 0.9599 0.9599 0.9420 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.67051168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44910877 PAW double counting = 6590.52272397 -6492.59563806 entropy T*S EENTRO = 0.01869382 eigenvalues EBANDS = -668.68790655 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43833185 eV energy without entropy = -134.45702566 energy(sigma->0) = -134.44456312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9704449E-05 (-0.1027042E-06) number of electron 63.9999933 magnetization augmentation part 0.4975005 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1976.87920646 -Hartree energ DENC = -3716.67109436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44900539 PAW double counting = 6590.41148361 -6492.48431720 entropy T*S EENTRO = 0.01869438 eigenvalues EBANDS = -668.68731126 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43834155 eV energy without entropy = -134.45703593 energy(sigma->0) = -134.44457301 -------------------------------------------------------------------------------------------------------- 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 -72.5297 2 -71.7731 3 -71.7412 4 -93.4670 5 -93.0626 6 -93.1567 7 -92.5292 8 -92.5517 9 -92.4941 10 -80.4779 11 -40.2250 12 -40.1767 13 -40.2855 14 -40.1562 15 -40.1758 16 -40.2956 17 -40.3908 18 -40.2670 19 -44.8333 20 -39.5124 21 -39.4921 22 -39.8244 23 -39.7219 24 -39.7055 25 -39.6362 26 -39.6580 27 -39.6687 28 -42.5955 29 -42.1246 E-fermi : -4.8922 XC(G=0): -1.8533 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0.001 -0.004 -0.033 -0.427 0.001 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 2124.69512 -55.27311 -92.54481 222.54109 -65.75650 44.83156 Hartree 2462.52845 654.69163 599.45623 130.16972 -54.77614 36.42732 E(xc) -230.30207 -231.05313 -230.99853 0.12055 0.02267 0.10877 Local -5228.61583 -1255.31353 -1157.30692 -346.66767 123.23114 -76.71122 n-local 108.33602 106.87866 104.41030 1.77103 0.57246 0.51402 augment -20.23805 -19.96611 -21.03198 -0.09663 0.09644 -0.27456 Kinetic 777.27800 791.19104 789.17026 -8.91069 -3.12669 -5.06996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.8490783 -3.3752562 -3.3761625 -1.0725950 0.2633778 -0.1740650 in kB -0.6298028 -2.5035921 -2.5042644 -0.7955960 0.1953601 -0.1291125 external PRESSURE = -1.8792198 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 ----------------------------------------------------------------------------------------------- 0.747E+02 0.311E+02 -.198E+02 -.746E+02 -.303E+02 0.202E+02 -.144E-01 -.643E+00 -.446E+00 -.265E-03 0.154E-03 -.161E-03 -.728E+02 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10.40537 5.81405 4.98018 -0.117882 -0.151552 -0.031390 12.50530 6.78628 6.95172 -0.020078 -0.020128 -0.014300 9.98709 5.43881 7.94396 0.069182 0.011050 -0.054644 6.59136 7.14473 5.23606 -0.112455 0.139320 0.065112 4.68009 7.96966 6.67005 -0.093939 -0.147521 0.138968 6.49250 6.52499 7.63069 -0.148719 0.075774 -0.189923 2.49179 6.94683 5.89941 -0.009842 -0.031520 -0.014767 2.08358 4.81255 7.01543 -0.056314 -0.015478 0.006557 2.48812 4.86622 4.62680 -0.029803 -0.019661 -0.032547 6.18570 3.50190 5.14064 -0.020802 -0.000217 -0.001486 4.11645 2.78778 6.18950 -0.003312 -0.022025 0.008494 6.00302 3.53751 7.56101 -0.002072 -0.005839 -0.018846 6.29196 7.27493 4.32524 -0.217105 0.071109 -0.033598 10.73628 7.06984 4.23092 0.026587 -0.064856 0.000855 11.03115 4.62785 4.31632 0.133494 0.060218 0.018433 13.16883 7.05660 5.63962 0.022814 0.016252 -0.001067 13.37648 5.87678 7.75291 0.051064 -0.004135 0.024436 12.36743 8.07341 7.69731 0.014373 0.030353 0.020962 8.74011 6.22544 8.16998 0.002734 0.013121 -0.007830 10.83037 5.57086 9.17489 0.014283 -0.002740 0.009821 9.61788 4.00314 7.77114 0.005343 -0.020221 0.000458 8.33229 4.62455 4.61904 0.139185 0.073219 0.027083 8.02860 6.20587 5.14555 -0.000141 -0.114467 -0.032104 ----------------------------------------------------------------------------------- total drift: 0.012454 -0.010773 -0.005223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4383415513 eV energy without entropy= -134.4570359286 energy(sigma->0) = -134.44457301 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.194 0.006 3.168 2 0.969 2.199 0.006 3.174 3 0.961 2.252 0.013 3.225 4 0.681 0.963 0.258 1.902 5 0.694 0.990 0.167 1.850 6 0.693 0.991 0.164 1.847 7 0.679 0.983 0.241 1.903 8 0.691 0.994 0.171 1.856 9 0.690 0.986 0.169 1.846 10 1.242 2.961 0.010 4.213 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.150 13 0.150 0.001 0.000 0.150 14 0.150 0.001 0.000 0.151 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 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 0.151 0.001 0.000 0.151 24 0.151 0.001 0.000 0.151 25 0.151 0.001 0.000 0.152 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 0.164 29 0.154 0.005 0.000 0.159 -------------------------------------------------- tot 11.14 15.54 1.21 27.89 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.876 User time (sec): 148.820 System time (sec): 1.056 Elapsed time (sec): 150.378 Maximum memory used (kb): 1208620. Average memory used (kb): N/A Minor page faults: 155586 Major page faults: 0 Voluntary context switches: 3527