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 2024.09.28 22:06:57 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = (Si)8 (Fd-3m) ~ Si (VASP) PREC = Normal ENCUT = 245.345 IBRION = 2 NSW = 800 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 = 1.11 NPAR = 2 POTCAR: PAW_PBE Si 05Jan2001 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real-space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore, set LREAL=.FALSE. in the INCAR file. | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 7.94, 15.87] = [ 17.64, 70.56] Ry Optimized for a Real-space Cutoff 1.57 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 7.937 159.560 0.16E-03 0.38E-03 0.13E-06 0 7 7.937 115.863 0.15E-03 0.37E-03 0.13E-06 1 7 7.937 88.339 0.42E-03 0.67E-03 0.13E-06 1 7 7.937 48.592 0.41E-03 0.65E-03 0.13E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) POSCAR: (Si)8 (Fd-3m) ~ Si (VASP) 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 0.375 0.375 0.375- 2 2.35 2 2.35 2 2.35 2 2.35 2 0.625 0.625 0.625- 1 2.35 1 2.35 1 2.35 1 2.35 LATTYP: Found a face centered cubic cell. ALAT = 5.4186300000 Lattice vectors: A1 = ( 0.0000000000, 2.7093150000, 2.7093150000) A2 = ( 2.7093150000, 0.0000000000, 2.7093150000) A3 = ( 2.7093150000, 2.7093150000, 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 12 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry D_3d. The point group associated with its full space group is O_h . 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 12 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry D_3d. The point group associated with its full space group is O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 12 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 39.7748 direct lattice vectors reciprocal lattice vectors 0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493 2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493 2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493 length of vectors 3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366 position of ions in fractional coordinates (direct lattice) 0.375000000 0.375000000 0.375000000 0.625000000 0.625000000 0.625000000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 5 5 5 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.036909699 0.036909699 0.036909699 0.200000000 0.000000000 0.000000000 0.036909699 -0.036909699 0.036909699 0.000000000 0.200000000 0.000000000 0.036909699 0.036909699 -0.036909699 0.000000000 0.000000000 0.200000000 Length of vectors 0.063929473 0.063929473 0.063929473 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 10 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 8.000000 0.400000 0.000000 0.000000 8.000000 0.200000 0.200000 0.000000 6.000000 0.400000 0.200000 0.000000 24.000000 -0.400000 0.200000 0.000000 24.000000 -0.200000 0.200000 0.000000 12.000000 0.400000 0.400000 0.000000 6.000000 -0.400000 0.400000 0.000000 12.000000 -0.400000 0.400000 0.200000 24.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.036910 0.036910 0.036910 8.000000 -0.073819 0.073819 0.073819 8.000000 0.000000 0.000000 0.073819 6.000000 -0.036910 0.036910 0.110729 24.000000 0.110729 -0.110729 -0.036910 24.000000 0.073819 -0.073819 0.000000 12.000000 0.000000 0.000000 0.147639 6.000000 0.147639 -0.147639 0.000000 12.000000 0.184548 -0.110729 -0.036910 24.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 8 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 4096 max r-space proj IRMAX = 1707 max aug-charges IRDMAX= 3642 dimension x,y,z NGX = 16 NGY = 16 NGZ = 16 dimension x,y,z NGXF= 32 NGYF= 32 NGZF= 32 support grid NGXF= 32 NGYF= 32 NGZF= 32 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 6.94, 6.94, 6.94 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.88, 13.88, 13.88 a.u. SYSTEM = (Si)8 (Fd-3m) ~ Si (VASP) POSCAR = (Si)8 (Fd-3m) ~ Si (VASP) 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 = 245.3 eV 18.03 Ry 4.25 a.u. 4.89 4.89 4.89*2*pi/ulx,y,z ENINI = 245.3 initial cutoff ENAUG = 322.1 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 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 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= -0.335E-27a.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 = 28.09 Ionic Valenz ZVAL = 4.00 Atomic Wigner-Seitz radii RWIGS = 1.11 virtual crystal weights VCA = 1.00 NELECT = 8.0000 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.31E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.89 134.21 Fermi-wavevector in a.u.,A,eV,Ry = 0.959184 1.812595 12.517826 0.920034 Thomas-Fermi vector in A = 2.088358 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 4 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 : 245.34 volume of cell : 39.77 direct lattice vectors reciprocal lattice vectors 0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493 2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493 2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493 length of vectors 3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 -0.03690970 0.03690970 0.03690970 0.064 -0.07381940 0.07381940 0.07381940 0.064 0.00000000 0.00000000 0.07381940 0.048 -0.03690970 0.03690970 0.11072910 0.192 0.11072910 -0.11072910 -0.03690970 0.192 0.07381940 -0.07381940 0.00000000 0.096 0.00000000 0.00000000 0.14763879 0.048 0.14763879 -0.14763879 0.00000000 0.096 0.18454849 -0.11072910 -0.03690970 0.192 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 0.20000000 0.00000000 0.00000000 0.064 0.40000000 0.00000000 0.00000000 0.064 0.20000000 0.20000000 0.00000000 0.048 0.40000000 0.20000000 0.00000000 0.192 -0.40000000 0.20000000 0.00000000 0.192 -0.20000000 0.20000000 0.00000000 0.096 0.40000000 0.40000000 0.00000000 0.048 -0.40000000 0.40000000 0.00000000 0.096 -0.40000000 0.40000000 0.20000000 0.192 position of ions in fractional coordinates (direct lattice) 0.37500000 0.37500000 0.37500000 0.62500000 0.62500000 0.62500000 position of ions in cartesian coordinates (Angst): 2.03198625 2.03198625 2.03198625 3.38664375 3.38664375 3.38664375 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 331 k-point 2 : 0.2000 0.0000 0.0000 plane waves: 341 k-point 3 : 0.4000 0.0000 0.0000 plane waves: 353 k-point 4 : 0.2000 0.2000 0.0000 plane waves: 347 k-point 5 : 0.4000 0.2000 0.0000 plane waves: 345 k-point 6 : -0.4000 0.2000 0.0000 plane waves: 352 k-point 7 : -0.2000 0.2000 0.0000 plane waves: 343 k-point 8 : 0.4000 0.4000 0.0000 plane waves: 343 k-point 9 : -0.4000 0.4000 0.0000 plane waves: 359 k-point 10 : -0.4000 0.4000 0.2000 plane waves: 351 maximum and minimum number of plane-waves per node : 359 331 maximum number of plane-waves: 359 maximum index in each direction: IXMAX= 5 IYMAX= 4 IZMAX= 4 IXMIN= -5 IYMIN= -5 IZMIN= -5 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 24 to avoid them WARNING: aliasing errors must be expected set NGY to 20 to avoid them WARNING: aliasing errors must be expected set NGZ to 20 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 32102. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 272. kBytes fftplans : 597. kBytes grid : 987. kBytes one-center: 6. kBytes wavefun : 240. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 9 (NGX = 32 NGY = 32 NGZ = 32) gives a total of 729 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 8.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1553 Maximum index for augmentation-charges 1689 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.519 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 160 total energy-change (2. order) :-0.5456665E+00 (-0.2122139E+03) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57702965 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = -0.00517824 eigenvalues EBANDS = 13.29207430 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.54566651 eV energy without entropy = -0.54048828 energy(sigma->0) = -0.54394043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 280 total energy-change (2. order) :-0.1026785E+02 (-0.9222924E+01) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57702965 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00029097 eigenvalues EBANDS = 3.01875292 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.81351869 eV energy without entropy = -10.81380966 energy(sigma->0) = -10.81361568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 184 total energy-change (2. order) :-0.1334478E+00 (-0.1334363E+00) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57702965 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00027888 eigenvalues EBANDS = 2.88531720 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.94696650 eV energy without entropy = -10.94724537 energy(sigma->0) = -10.94705946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.3511896E-03 (-0.3511885E-03) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57702965 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00027888 eigenvalues EBANDS = 2.88496602 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.94731769 eV energy without entropy = -10.94759656 energy(sigma->0) = -10.94741064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 184 total energy-change (2. order) :-0.2936442E-06 (-0.2936972E-06) number of electron 7.9999993 magnetization augmentation part -0.4679981 magnetization Broyden mixing: rms(total) = 0.54595E+00 rms(broyden)= 0.54592E+00 rms(prec ) = 0.10029E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57702965 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00027888 eigenvalues EBANDS = 2.88496572 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.94731798 eV energy without entropy = -10.94759686 energy(sigma->0) = -10.94741094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) : 0.1335779E+00 (-0.8678005E-02) number of electron 7.9999994 magnetization augmentation part -0.4618160 magnetization Broyden mixing: rms(total) = 0.33564E+00 rms(broyden)= 0.33564E+00 rms(prec ) = 0.59823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5872 2.5872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -12.45287635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.32921129 PAW double counting = 422.32624547 -387.25725708 entropy T*S EENTRO = 0.00029729 eigenvalues EBANDS = 4.43424425 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.81374004 eV energy without entropy = -10.81403733 energy(sigma->0) = -10.81383914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 184 total energy-change (2. order) : 0.6053891E-01 (-0.1661608E-01) number of electron 7.9999994 magnetization augmentation part -0.4541858 magnetization Broyden mixing: rms(total) = 0.20519E-01 rms(broyden)= 0.20519E-01 rms(prec ) = 0.43651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0832 1.7753 2.3911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -15.00141439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.91516310 PAW double counting = 1043.93716220 -1009.02269958 entropy T*S EENTRO = 0.00096714 eigenvalues EBANDS = 6.78312894 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.75320113 eV energy without entropy = -10.75416827 energy(sigma->0) = -10.75352351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1184003E-02 (-0.4113437E-03) number of electron 7.9999994 magnetization augmentation part -0.4551997 magnetization Broyden mixing: rms(total) = 0.72601E-02 rms(broyden)= 0.72595E-02 rms(prec ) = 0.13420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2509 2.8682 1.9423 1.9423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.92586711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.91570471 PAW double counting = 1058.00808520 -1023.06558108 entropy T*S EENTRO = 0.00084787 eigenvalues EBANDS = 6.67901703 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.75438513 eV energy without entropy = -10.75523301 energy(sigma->0) = -10.75466776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.2260359E-03 (-0.2102835E-04) number of electron 7.9999994 magnetization augmentation part -0.4553450 magnetization Broyden mixing: rms(total) = 0.56114E-02 rms(broyden)= 0.56114E-02 rms(prec ) = 0.64913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1035 0.9256 2.7661 2.3612 2.3612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.96346369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.90791466 PAW double counting = 1061.30372799 -1026.35801264 entropy T*S EENTRO = 0.00083141 eigenvalues EBANDS = 6.70540274 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.75461117 eV energy without entropy = -10.75544259 energy(sigma->0) = -10.75488831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.2800855E-04 (-0.3192512E-05) number of electron 7.9999994 magnetization augmentation part -0.4553198 magnetization Broyden mixing: rms(total) = 0.80466E-03 rms(broyden)= 0.80463E-03 rms(prec ) = 0.91272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 2.8989 2.4484 2.1047 1.0441 1.0441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.97455294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.90712838 PAW double counting = 1048.81802806 -1013.87248232 entropy T*S EENTRO = 0.00082563 eigenvalues EBANDS = 6.71585311 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.75463918 eV energy without entropy = -10.75546481 energy(sigma->0) = -10.75491439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 136 total energy-change (2. order) : 0.2983309E-06 (-0.5026191E-07) number of electron 7.9999994 magnetization augmentation part -0.4553198 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.97323978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.90722735 PAW double counting = 1050.03473770 -1015.08877282 entropy T*S EENTRO = 0.00082439 eigenvalues EBANDS = 6.71422131 atomic energy EATOM = 206.12257231 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.75463888 eV energy without entropy = -10.75546327 energy(sigma->0) = -10.75491368 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 (the norm of the test charge is 1.0000) 1 -83.1473 2 -83.1473 E-fermi : 6.3195 XC(G=0): -9.4252 alpha+bet :-12.0601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -6.0950 2.00000 2 5.9262 2.01777 3 5.9262 2.01777 4 5.9262 2.01777 5 8.4869 -0.00000 6 8.4869 -0.00000 7 8.4869 -0.00000 8 9.3640 -0.00000 k-point 2 : 0.2000 0.0000 0.0000 band No. band energies occupation 1 -5.5746 2.00000 2 2.9008 2.00000 3 5.3377 2.00000 4 5.3377 2.00000 5 8.1660 -0.00000 6 9.2948 -0.00000 7 9.2948 -0.00000 8 12.0357 0.00000 k-point 3 : 0.4000 0.0000 0.0000 band No. band energies occupation 1 -4.2021 2.00000 2 -0.3846 2.00000 3 4.7852 2.00000 4 4.7852 2.00000 5 7.5687 -0.00000 6 9.3420 -0.00000 7 9.3420 -0.00000 8 13.7683 0.00000 k-point 4 : 0.2000 0.2000 0.0000 band No. band energies occupation 1 -5.3955 2.00000 2 3.3006 2.00000 3 4.4185 2.00000 4 4.4185 2.00000 5 7.3772 -0.00000 6 9.8284 -0.00000 7 10.8412 -0.00000 8 10.8412 -0.00000 k-point 5 : 0.4000 0.2000 0.0000 band No. band energies occupation 1 -4.2464 2.00000 2 0.5938 2.00000 3 3.2771 2.00000 4 3.9070 2.00000 5 7.6952 -0.00000 6 10.0228 -0.00000 7 10.8924 -0.00000 8 11.3845 -0.00000 k-point 6 : -0.4000 0.2000 0.0000 band No. band energies occupation 1 -3.3541 2.00000 2 -0.8130 2.00000 3 2.4621 2.00000 4 4.1920 2.00000 5 7.9825 -0.00000 6 10.5590 -0.00000 7 10.7396 -0.00000 8 13.5352 0.00000 k-point 7 : -0.2000 0.2000 0.0000 band No. band energies occupation 1 -4.7376 2.00000 2 1.4330 2.00000 3 2.8931 2.00000 4 5.0700 2.00000 5 8.8321 -0.00000 6 9.9257 -0.00000 7 10.2630 -0.00000 8 11.6971 0.00000 k-point 8 : 0.4000 0.4000 0.0000 band No. band energies occupation 1 -3.3655 2.00000 2 -0.2737 2.00000 3 3.2025 2.00000 4 3.2025 2.00000 5 6.4920 -0.00869 6 7.2242 -0.00000 7 14.4972 0.00000 8 14.4973 0.00000 k-point 9 : -0.4000 0.4000 0.0000 band No. band energies occupation 1 -2.1501 2.00000 2 -1.5447 2.00000 3 1.8180 2.00000 4 3.3222 2.00000 5 6.9420 -0.00010 6 9.0813 -0.00000 7 14.0618 0.00000 8 14.6596 0.00000 k-point 10 : -0.4000 0.4000 0.2000 band No. band energies occupation 1 -2.9219 2.00000 2 -0.6600 2.00000 3 1.9051 2.00000 4 2.8997 2.00000 5 9.3281 -0.00000 6 9.6998 -0.00000 7 10.3811 -0.00000 8 13.7568 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 18.406 25.679 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 25.679 35.831 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.786 -0.000 -0.000 -0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.786 -0.000 -0.000 -0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.786 -0.000 -0.000 7.786 -0.000 -0.000 14.518 -0.000 -0.000 -0.000 -0.000 -0.000 7.786 -0.000 -0.000 14.518 -0.000 -0.000 -0.000 -0.000 -0.000 7.786 -0.000 -0.000 14.518 total augmentation occupancy for first ion, spin component: 1 6.172 -2.408 -0.000 -0.000 -0.000 0.000 0.000 0.000 -2.408 1.039 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 3.437 -0.000 0.000 -0.843 0.000 -0.000 -0.000 0.000 0.000 3.437 -0.000 0.000 -0.843 0.000 -0.000 0.000 0.000 -0.000 3.437 -0.000 -0.000 -0.843 0.000 -0.000 -0.843 -0.000 -0.000 0.215 -0.000 -0.000 0.000 0.000 0.000 -0.843 0.000 -0.000 0.215 0.000 0.000 0.000 -0.000 -0.000 -0.843 0.000 0.000 0.215 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 3.38537 3.38537 3.38537 Ewald -76.34774 -76.34774 -76.34774 0.00000 0.00000 0.00000 Hartree 4.99161 4.99161 4.99161 -0.00000 -0.00000 -0.00000 E(xc) -25.44867 -25.44867 -25.44867 0.00001 0.00001 0.00001 Local -29.33466 -29.33466 -29.33466 0.00005 0.00005 0.00005 n-local 79.57716 80.10931 74.24082 2.57003 -1.04764 0.80568 augment -11.56060 -11.56060 -11.56060 -0.00004 -0.00004 -0.00004 Kinetic 58.81810 57.20855 54.92656 3.75747 -1.01317 0.93995 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.6454853 0.6454853 0.6454853 -0.0000000 0.0000000 -0.0000000 in kB 26.0009053 26.0009053 26.0009053 -0.0000000 0.0000000 -0.0000000 external PRESSURE = 26.0009053 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 245.34 volume of cell : 39.77 direct lattice vectors reciprocal lattice vectors 0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493 2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493 2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493 length of vectors 3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.263E-05 0.263E-05 0.253E-05 -.636E-15 0.118E-14 -.666E-15 -.160E-15 0.833E-16 -.139E-16 0.219E-06 0.219E-06 0.219E-06 -.263E-05 -.263E-05 -.253E-05 0.919E-15 -.893E-15 -.385E-16 0.694E-17 -.347E-16 0.000E+00 -.219E-06 -.219E-06 -.219E-06 ----------------------------------------------------------------------------------------------- -.591E-13 -.287E-13 -.493E-13 0.283E-15 0.287E-15 -.705E-15 -.153E-15 0.486E-16 -.139E-16 0.102E-15 0.615E-15 0.648E-15 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.03199 2.03199 2.03199 -0.000000 -0.000000 -0.000000 3.38664 3.38664 3.38664 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -10.7546388805 eV energy without entropy= -10.7554632741 energy(sigma->0) = -10.75491368 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 28.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.719 0.947 0.062 1.728 2 0.719 0.947 0.062 1.728 -------------------------------------------------- tot 1.44 1.89 0.12 3.46 total amount of memory used by VASP MPI-rank0 32102. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 272. kBytes fftplans : 597. kBytes grid : 987. kBytes one-center: 6. kBytes wavefun : 240. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 3.539 User time (sec): 2.715 System time (sec): 0.824 Elapsed time (sec): 3.929 Maximum memory used (kb): 587348. Average memory used (kb): N/A Minor page faults: 71254 Major page faults: 0 Voluntary context switches: 2823