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 2024.09.20 01:27:04 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 F 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 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.299 0.749 0.545- 6 1.58 5 1.58 4 1.58 3 1.72 2 0.287 0.427 0.541- 8 1.58 7 1.58 10 1.59 3 1.74 3 0.353 0.587 0.531- 9 1.44 1 1.72 2 1.74 4 0.316 0.826 0.408- 1 1.58 5 0.385 0.827 0.653- 1 1.58 6 0.147 0.745 0.588- 1 1.58 7 0.145 0.451 0.607- 2 1.58 8 0.373 0.329 0.630- 2 1.58 9 0.488 0.594 0.482- 3 1.44 10 0.266 0.357 0.400- 2 1.59 11 0.528 0.346 0.386- 12 1.42 12 0.638 0.335 0.476- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.299330960 0.749318230 0.545194290 0.286729990 0.426791210 0.540637900 0.352799580 0.586920490 0.530830050 0.315558790 0.825918450 0.407667930 0.385412920 0.826887110 0.652931040 0.147345440 0.745047230 0.588261900 0.145387680 0.451419920 0.607286510 0.372529190 0.329207970 0.630361300 0.488021170 0.593836880 0.482048840 0.265552900 0.356872410 0.399778140 0.528163530 0.345831350 0.385948520 0.637571560 0.334700530 0.476324340 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*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 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= -0.229E-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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.29933096 0.74931823 0.54519429 0.28672999 0.42679121 0.54063790 0.35279958 0.58692049 0.53083005 0.31555879 0.82591845 0.40766793 0.38541292 0.82688711 0.65293104 0.14734544 0.74504723 0.58826190 0.14538768 0.45141992 0.60728651 0.37252919 0.32920797 0.63036130 0.48802117 0.59383688 0.48204884 0.26555290 0.35687241 0.39977814 0.52816353 0.34583135 0.38594852 0.63757156 0.33470053 0.47632434 position of ions in cartesian coordinates (Angst): 2.99330960 7.49318230 5.45194290 2.86729990 4.26791210 5.40637900 3.52799580 5.86920490 5.30830050 3.15558790 8.25918450 4.07667930 3.85412920 8.26887110 6.52931040 1.47345440 7.45047230 5.88261900 1.45387680 4.51419920 6.07286510 3.72529190 3.29207970 6.30361300 4.88021170 5.93836880 4.82048840 2.65552900 3.56872410 3.99778140 5.28163530 3.45831350 3.85948520 6.37571560 3.34700530 4.76324340 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2295 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8048655E+03 (-0.2578648E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7139.41024563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48522220 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00474179 eigenvalues EBANDS = -442.63154443 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.86553902 eV energy without entropy = 804.87028081 energy(sigma->0) = 804.86711962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6966036E+03 (-0.6799893E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7139.41024563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48522220 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00514724 eigenvalues EBANDS = -1139.24507622 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.26189626 eV energy without entropy = 108.25674902 energy(sigma->0) = 108.26018051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1682038E+03 (-0.1677592E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7139.41024563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48522220 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01022731 eigenvalues EBANDS = -1307.45393271 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.94188016 eV energy without entropy = -59.95210747 energy(sigma->0) = -59.94528926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5055202E+01 (-0.5033398E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7139.41024563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48522220 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02236406 eigenvalues EBANDS = -1312.52127170 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.99708240 eV energy without entropy = -65.01944646 energy(sigma->0) = -65.00453709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.6087132E-01 (-0.6068788E-01) number of electron 75.9999693 magnetization augmentation part 11.8926351 magnetization Broyden mixing: rms(total) = 0.20704E+01 rms(broyden)= 0.20614E+01 rms(prec ) = 0.23535E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7139.41024563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48522220 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02236921 eigenvalues EBANDS = -1312.58214817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.05795372 eV energy without entropy = -65.08032293 energy(sigma->0) = -65.06541012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5092848E+01 (-0.1765826E+01) number of electron 75.9999706 magnetization augmentation part 11.2073328 magnetization Broyden mixing: rms(total) = 0.11038E+01 rms(broyden)= 0.11030E+01 rms(prec ) = 0.11647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 1.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7227.36801648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39954834 PAW double counting = 6538.20205982 -6552.34523345 entropy T*S EENTRO = 0.01159616 eigenvalues EBANDS = -1223.21054354 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.96510534 eV energy without entropy = -59.97670150 energy(sigma->0) = -59.96897073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) : 0.2848798E+00 (-0.1032436E+00) number of electron 75.9999706 magnetization augmentation part 11.1595424 magnetization Broyden mixing: rms(total) = 0.41755E+00 rms(broyden)= 0.41748E+00 rms(prec ) = 0.45112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 1.0758 1.7556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7242.40979574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47483728 PAW double counting = 8088.96221834 -8102.08388799 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1209.98067760 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68022552 eV energy without entropy = -59.69182191 energy(sigma->0) = -59.68409099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1070942E-01 (-0.1543611E-01) number of electron 75.9999707 magnetization augmentation part 11.1603002 magnetization Broyden mixing: rms(total) = 0.13077E+00 rms(broyden)= 0.13074E+00 rms(prec ) = 0.14664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 2.3393 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7249.41753360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94710653 PAW double counting = 8915.57390698 -8928.06741456 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1204.06266163 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66951611 eV energy without entropy = -59.68111248 energy(sigma->0) = -59.67338157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7819433E-02 (-0.2269425E-02) number of electron 75.9999707 magnetization augmentation part 11.1613722 magnetization Broyden mixing: rms(total) = 0.34554E-01 rms(broyden)= 0.34485E-01 rms(prec ) = 0.41371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 2.4083 1.4438 1.0246 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7253.84553991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21581467 PAW double counting = 9211.60678211 -9223.83534731 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1200.17612529 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67733554 eV energy without entropy = -59.68893193 energy(sigma->0) = -59.68120100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1571438E-02 (-0.4511708E-03) number of electron 75.9999707 magnetization augmentation part 11.1594183 magnetization Broyden mixing: rms(total) = 0.19302E-01 rms(broyden)= 0.19300E-01 rms(prec ) = 0.24240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 2.4182 1.7913 1.0165 1.0165 0.9897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7254.99027661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26261610 PAW double counting = 9201.15923410 -9213.36913625 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1199.09842451 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67890698 eV energy without entropy = -59.69050336 energy(sigma->0) = -59.68277244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1671763E-02 (-0.1651214E-03) number of electron 75.9999707 magnetization augmentation part 11.1592898 magnetization Broyden mixing: rms(total) = 0.70573E-02 rms(broyden)= 0.70434E-02 rms(prec ) = 0.11564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 2.3324 2.3324 1.1794 1.0197 1.0108 1.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7255.74975801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27918668 PAW double counting = 9172.44025433 -9184.64267317 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1198.36466877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68057874 eV energy without entropy = -59.69217513 energy(sigma->0) = -59.68444420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.1340227E-02 (-0.3462661E-04) number of electron 75.9999707 magnetization augmentation part 11.1592492 magnetization Broyden mixing: rms(total) = 0.27321E-02 rms(broyden)= 0.27281E-02 rms(prec ) = 0.65006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 2.8790 2.4688 1.5068 1.1183 0.9949 0.9796 0.9796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7256.33182983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29194716 PAW double counting = 9159.66500357 -9171.86593599 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1197.79818407 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68191897 eV energy without entropy = -59.69351535 energy(sigma->0) = -59.68578443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1260546E-02 (-0.1374750E-04) number of electron 75.9999707 magnetization augmentation part 11.1590011 magnetization Broyden mixing: rms(total) = 0.23908E-02 rms(broyden)= 0.23902E-02 rms(prec ) = 0.42839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 2.7483 2.3744 1.9100 1.1323 1.0200 1.0200 0.9779 0.9779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7256.87735980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30180168 PAW double counting = 9153.26172022 -9165.46252018 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1197.26390163 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68317952 eV energy without entropy = -59.69477590 energy(sigma->0) = -59.68704498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6923998E-03 (-0.5425636E-05) number of electron 75.9999707 magnetization augmentation part 11.1589163 magnetization Broyden mixing: rms(total) = 0.10000E-02 rms(broyden)= 0.99936E-03 rms(prec ) = 0.26530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5791 3.1098 2.3963 2.3431 1.3546 0.9696 0.9696 1.0774 1.0774 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7257.10830240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30392545 PAW double counting = 9158.51547574 -9170.71555598 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1197.03649492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68387192 eV energy without entropy = -59.69546830 energy(sigma->0) = -59.68773738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5763325E-03 (-0.6033771E-05) number of electron 75.9999707 magnetization augmentation part 11.1590048 magnetization Broyden mixing: rms(total) = 0.69937E-03 rms(broyden)= 0.69839E-03 rms(prec ) = 0.13811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6688 4.1175 2.6000 2.2817 1.7473 0.9657 0.9657 1.0803 1.0803 1.0156 0.8337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7257.40340270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30551319 PAW double counting = 9159.47951403 -9171.67870798 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.74444499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68444825 eV energy without entropy = -59.69604464 energy(sigma->0) = -59.68831371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1348249E-03 (-0.1234388E-05) number of electron 75.9999707 magnetization augmentation part 11.1590055 magnetization Broyden mixing: rms(total) = 0.41296E-03 rms(broyden)= 0.41253E-03 rms(prec ) = 0.87304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7460 4.9428 2.8688 2.4386 1.8745 0.9639 0.9639 1.1769 1.1769 1.0958 0.9427 0.7613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7257.49515357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30577386 PAW double counting = 9159.33834494 -9171.53770905 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.65291945 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68458307 eV energy without entropy = -59.69617946 energy(sigma->0) = -59.68844854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1300220E-03 (-0.9486597E-06) number of electron 75.9999707 magnetization augmentation part 11.1589620 magnetization Broyden mixing: rms(total) = 0.32366E-03 rms(broyden)= 0.32343E-03 rms(prec ) = 0.52848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7918 5.7904 2.8172 2.4254 2.0067 1.4638 0.9614 0.9614 1.2716 0.9964 0.9964 0.9860 0.8250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7257.54009470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30589904 PAW double counting = 9160.06533584 -9172.26502293 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.60791053 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68471310 eV energy without entropy = -59.69630948 energy(sigma->0) = -59.68857856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.5867244E-04 (-0.3041359E-06) number of electron 75.9999707 magnetization augmentation part 11.1589565 magnetization Broyden mixing: rms(total) = 0.13772E-03 rms(broyden)= 0.13768E-03 rms(prec ) = 0.29488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9718 6.9985 3.4107 2.7621 2.4894 1.7302 0.9622 0.9622 1.2586 1.2586 1.0446 0.9867 0.9867 0.7828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7257.55216964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30590530 PAW double counting = 9159.39790862 -9171.59771769 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.59577856 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68477177 eV energy without entropy = -59.69636816 energy(sigma->0) = -59.68863723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.5140612E-04 (-0.3665488E-06) number of electron 75.9999707 magnetization augmentation part 11.1589683 magnetization Broyden mixing: rms(total) = 0.12409E-03 rms(broyden)= 0.12405E-03 rms(prec ) = 0.15811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9025 7.0836 3.5540 2.6282 2.4114 1.8310 1.2180 1.2180 0.9645 0.9645 1.0433 1.0433 1.0243 0.8253 0.8253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7257.55557390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30564851 PAW double counting = 9158.97186249 -9171.17159644 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.59224403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68482317 eV energy without entropy = -59.69641956 energy(sigma->0) = -59.68868864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4742878E-05 (-0.5905749E-07) number of electron 75.9999707 magnetization augmentation part 11.1589683 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1638.61298002 -Hartree energ DENC = -7257.55670039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30568556 PAW double counting = 9159.20237981 -9171.40209357 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.59117951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68482792 eV energy without entropy = -59.69642431 energy(sigma->0) = -59.68869338 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.6209 2 -95.7375 3 -75.1214 4 -85.6380 5 -85.6331 6 -85.8146 7 -85.8004 8 -85.7690 9 -86.1849 10 -85.7388 11 -87.3486 12 -87.2345 E-fermi : -6.4136 XC(G=0): -2.2038 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0959 2.00000 2 -30.6606 2.00000 3 -30.4192 2.00000 4 -30.3282 2.00000 5 -29.7794 2.00000 6 -29.7280 2.00000 7 -29.7067 2.00000 8 -29.5942 2.00000 9 -26.9583 2.00000 10 -20.6604 2.00000 11 -14.7378 2.00000 12 -14.6012 2.00000 13 -13.9448 2.00000 14 -13.0006 2.00000 15 -12.6253 2.00000 16 -12.1841 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157.89727 150.45177 0.66357 0.68314 -4.45508 Kinetic 1578.60252 1659.84623 1632.92312 3.10480 3.07756 -14.63649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1193348 -11.2917334 -10.6600349 -0.7512214 0.1731347 0.0346878 in kB -14.6107914 -18.0913592 -17.0792662 -1.2035899 0.2773925 0.0555760 external PRESSURE = -16.5938056 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.231E+02 -.542E+02 -.137E+02 -.230E+02 0.524E+02 0.135E+02 -.127E+00 0.185E+01 0.164E+00 0.786E-04 -.112E-03 -.690E-04 0.462E+02 0.235E+02 -.218E+02 -.470E+02 -.221E+02 0.224E+02 0.750E+00 -.102E+01 -.688E+00 0.160E-04 0.114E-03 -.159E-03 0.666E+02 -.226E+02 -.540E+02 -.791E+02 0.215E+02 0.614E+02 0.123E+02 0.614E+00 -.730E+01 -.410E-03 0.665E-04 0.644E-04 0.111E+02 -.232E+03 0.335E+03 -.579E+01 0.256E+03 -.379E+03 -.530E+01 -.240E+02 0.434E+02 -.262E-04 -.865E-04 0.315E-03 -.171E+03 -.225E+03 -.298E+03 0.199E+03 0.250E+03 0.332E+03 -.274E+02 -.243E+02 -.340E+02 -.112E-03 -.275E-03 -.550E-03 0.375E+03 -.124E+03 -.118E+03 -.423E+03 0.123E+03 0.131E+03 0.484E+02 0.115E+01 -.137E+02 0.561E-03 -.588E-03 -.239E-03 0.370E+03 0.643E+02 -.191E+03 -.415E+03 -.569E+02 0.212E+03 0.447E+02 -.744E+01 -.211E+02 0.286E-03 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0.000507 2.86730 4.26791 5.40638 0.002234 0.342353 -0.079979 3.52800 5.86920 5.30830 -0.163428 -0.423755 0.019860 3.15559 8.25918 4.07668 -0.016901 0.090122 -0.078708 3.85413 8.26887 6.52931 0.014805 0.090971 0.080647 1.47345 7.45047 5.88262 -0.124607 0.027159 0.049124 1.45388 4.51420 6.07287 -0.176915 -0.026275 0.071751 3.72529 3.29208 6.30361 0.115840 -0.011685 0.074840 4.88021 5.93837 4.82049 0.142707 -0.050022 -0.011215 2.65553 3.56872 3.99778 -0.033406 0.036481 -0.036311 5.28164 3.45831 3.85949 0.129445 -0.156913 -0.082049 6.37572 3.34701 4.76324 0.090087 -0.006896 -0.008468 ----------------------------------------------------------------------------------- total drift: 0.025843 0.032578 -0.012131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6848279165 eV energy without entropy= -59.6964243051 energy(sigma->0) = -59.68869338 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.628 0.966 0.519 2.112 2 0.625 0.956 0.511 2.091 3 0.976 2.102 0.020 3.099 4 1.475 3.751 0.006 5.231 5 1.475 3.750 0.006 5.231 6 1.475 3.750 0.006 5.231 7 1.475 3.751 0.006 5.232 8 1.475 3.751 0.006 5.232 9 1.492 3.642 0.010 5.144 10 1.475 3.749 0.006 5.230 11 1.510 3.542 0.011 5.062 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.25 1.12 53.95 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 171.808 User time (sec): 170.884 System time (sec): 0.924 Elapsed time (sec): 172.396 Maximum memory used (kb): 909672. Average memory used (kb): N/A Minor page faults: 160353 Major page faults: 0 Voluntary context switches: 3788