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 2024.09.19 23:31:47 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 0.300 0.753 0.544- 6 1.58 5 1.59 4 1.59 3 1.75 2 0.287 0.423 0.543- 8 1.56 7 1.58 10 1.59 3 1.77 3 0.352 0.587 0.528- 9 1.44 1 1.75 2 1.77 4 0.313 0.836 0.409- 1 1.59 5 0.384 0.833 0.653- 1 1.59 6 0.149 0.748 0.588- 1 1.58 7 0.145 0.446 0.608- 2 1.58 8 0.363 0.321 0.634- 2 1.56 9 0.488 0.597 0.479- 3 1.44 10 0.269 0.351 0.402- 2 1.59 11 0.530 0.339 0.387- 12 1.42 12 0.644 0.336 0.472- 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) 0.300214020 0.753450020 0.544212690 0.287382390 0.423281940 0.542935790 0.352144100 0.587479220 0.528056130 0.313228160 0.836080600 0.409030030 0.384052530 0.833413190 0.652759450 0.148540540 0.748393980 0.588286580 0.145441980 0.446035450 0.608292360 0.363078090 0.321123760 0.633989560 0.487774620 0.596918870 0.479265740 0.268986970 0.351047880 0.402176170 0.529750680 0.339149470 0.386739390 0.643809660 0.336377420 0.471526850 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) 0.30021402 0.75345002 0.54421269 0.28738239 0.42328194 0.54293579 0.35214410 0.58747922 0.52805613 0.31322816 0.83608060 0.40903003 0.38405253 0.83341319 0.65275945 0.14854054 0.74839398 0.58828658 0.14544198 0.44603545 0.60829236 0.36307809 0.32112376 0.63398956 0.48777462 0.59691887 0.47926574 0.26898697 0.35104788 0.40217617 0.52975068 0.33914947 0.38673939 0.64380966 0.33637742 0.47152685 position of ions in cartesian coordinates (Angst): 3.00214020 7.53450020 5.44212690 2.87382390 4.23281940 5.42935790 3.52144100 5.87479220 5.28056130 3.13228160 8.36080600 4.09030030 3.84052530 8.33413190 6.52759450 1.48540540 7.48393980 5.88286580 1.45441980 4.46035450 6.08292360 3.63078090 3.21123760 6.33989560 4.87774620 5.96918870 4.79265740 2.68986970 3.51047880 4.02176170 5.29750680 3.39149470 3.86739390 6.43809660 3.36377420 4.71526850 -------------------------------------------------------------------------------------------------------- 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 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. 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 2293 Maximum index for augmentation-charges 4058 (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) : 0.8021539E+03 (-0.2577610E+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 = 1549.41776227 -Hartree energ DENC = -7052.80524874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30679386 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00037215 eigenvalues EBANDS = -442.57889555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.15390835 eV energy without entropy = 802.15428050 energy(sigma->0) = 802.15403240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6950382E+03 (-0.6782790E+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 = 1549.41776227 -Hartree energ DENC = -7052.80524874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30679386 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00443550 eigenvalues EBANDS = -1137.62186438 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.11574717 eV energy without entropy = 107.11131167 energy(sigma->0) = 107.11426867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.1668574E+03 (-0.1663412E+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 = 1549.41776227 -Hartree energ DENC = -7052.80524874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30679386 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00316049 eigenvalues EBANDS = -1304.47800267 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74166614 eV energy without entropy = -59.74482663 energy(sigma->0) = -59.74271963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5135309E+01 (-0.5119633E+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 = 1549.41776227 -Hartree energ DENC = -7052.80524874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30679386 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01209926 eigenvalues EBANDS = -1309.62225000 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.87697469 eV energy without entropy = -64.88907395 energy(sigma->0) = -64.88100778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.6032430E-01 (-0.6014559E-01) number of electron 76.0000071 magnetization augmentation part 11.8932823 magnetization Broyden mixing: rms(total) = 0.20511E+01 rms(broyden)= 0.20419E+01 rms(prec ) = 0.23373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7052.80524874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30679386 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01210029 eigenvalues EBANDS = -1309.68257532 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.93729899 eV energy without entropy = -64.94939927 energy(sigma->0) = -64.94133242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5071760E+01 (-0.1773318E+01) number of electron 76.0000070 magnetization augmentation part 11.2046227 magnetization Broyden mixing: rms(total) = 0.10970E+01 rms(broyden)= 0.10963E+01 rms(prec ) = 0.11567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 1.3476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7140.66394543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22108727 PAW double counting = 6507.67677028 -6521.81703467 entropy T*S EENTRO = 0.01159710 eigenvalues EBANDS = -1220.44428000 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.86553939 eV energy without entropy = -59.87713649 energy(sigma->0) = -59.86940509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) : 0.2637293E+00 (-0.9941791E-01) number of electron 76.0000069 magnetization augmentation part 11.1540563 magnetization Broyden mixing: rms(total) = 0.41436E+00 rms(broyden)= 0.41429E+00 rms(prec ) = 0.44823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 1.0773 1.7168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7154.99884216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26853288 PAW double counting = 8006.32471046 -8019.43774454 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1207.92032909 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60181004 eV energy without entropy = -59.61340639 energy(sigma->0) = -59.60567549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1163418E-01 (-0.1373354E-01) number of electron 76.0000069 magnetization augmentation part 11.1579249 magnetization Broyden mixing: rms(total) = 0.13223E+00 rms(broyden)= 0.13221E+00 rms(prec ) = 0.14823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 2.3488 1.1192 1.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7161.34843629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71194708 PAW double counting = 8775.23736512 -8787.70222769 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.65068650 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59017587 eV energy without entropy = -59.60177222 energy(sigma->0) = -59.59404132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.8923063E-02 (-0.1921769E-02) number of electron 76.0000069 magnetization augmentation part 11.1568707 magnetization Broyden mixing: rms(total) = 0.34066E-01 rms(broyden)= 0.34009E-01 rms(prec ) = 0.40152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 2.4207 1.4235 1.0261 0.8723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7165.83892848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00165390 PAW double counting = 9082.90719574 -9095.09544245 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1198.73544004 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59909893 eV energy without entropy = -59.61069529 energy(sigma->0) = -59.60296438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1796311E-02 (-0.4396381E-03) number of electron 76.0000069 magnetization augmentation part 11.1549341 magnetization Broyden mixing: rms(total) = 0.18857E-01 rms(broyden)= 0.18854E-01 rms(prec ) = 0.23280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 2.4152 1.7638 1.0124 1.0124 0.9812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7166.86857231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04578613 PAW double counting = 9068.67501111 -9080.84355235 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.77143024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60089524 eV energy without entropy = -59.61249161 energy(sigma->0) = -59.60476070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1631579E-02 (-0.1250005E-03) number of electron 76.0000069 magnetization augmentation part 11.1554070 magnetization Broyden mixing: rms(total) = 0.66946E-02 rms(broyden)= 0.66852E-02 rms(prec ) = 0.10954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.4265 2.1872 1.1374 1.0087 1.0260 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7167.40388354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05513652 PAW double counting = 9038.97986694 -9051.14103598 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.25447318 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60252682 eV energy without entropy = -59.61412318 energy(sigma->0) = -59.60639227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.1300503E-02 (-0.2499553E-04) number of electron 76.0000069 magnetization augmentation part 11.1551887 magnetization Broyden mixing: rms(total) = 0.26143E-02 rms(broyden)= 0.26110E-02 rms(prec ) = 0.62260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 2.9688 2.4661 1.5321 1.1008 0.9908 0.9784 0.9784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7167.90445741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06810571 PAW double counting = 9026.79283891 -9038.95345978 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.76871717 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60382732 eV energy without entropy = -59.61542369 energy(sigma->0) = -59.60769278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1328873E-02 (-0.1568915E-04) number of electron 76.0000069 magnetization augmentation part 11.1550146 magnetization Broyden mixing: rms(total) = 0.25432E-02 rms(broyden)= 0.25428E-02 rms(prec ) = 0.41025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5083 2.7987 2.3998 1.8076 0.9932 0.9932 1.1016 0.9864 0.9864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.38049912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07637651 PAW double counting = 9018.50019883 -9030.66085476 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.30224008 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60515619 eV energy without entropy = -59.61675256 energy(sigma->0) = -59.60902165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.6141317E-03 (-0.5646386E-05) number of electron 76.0000069 magnetization augmentation part 11.1548904 magnetization Broyden mixing: rms(total) = 0.99773E-03 rms(broyden)= 0.99701E-03 rms(prec ) = 0.24899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 3.0726 2.3615 2.3615 1.3389 0.9731 0.9731 1.0741 1.0741 0.9150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.54258041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07757814 PAW double counting = 9025.25532022 -9037.41509924 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.14285146 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60577033 eV energy without entropy = -59.61736670 energy(sigma->0) = -59.60963578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.4942732E-03 (-0.5444397E-05) number of electron 76.0000069 magnetization augmentation part 11.1549565 magnetization Broyden mixing: rms(total) = 0.71296E-03 rms(broyden)= 0.71179E-03 rms(prec ) = 0.12987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6815 4.1927 2.6501 2.3145 1.7091 0.9703 0.9703 1.0314 1.0314 1.0369 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.77081300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07865177 PAW double counting = 9026.46802325 -9038.62691791 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.91707114 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60626460 eV energy without entropy = -59.61786097 energy(sigma->0) = -59.61013006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1148825E-03 (-0.1166304E-05) number of electron 76.0000069 magnetization augmentation part 11.1549662 magnetization Broyden mixing: rms(total) = 0.44938E-03 rms(broyden)= 0.44908E-03 rms(prec ) = 0.84321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7438 5.0018 2.8288 2.4087 1.8438 0.9701 0.9701 1.1568 1.1568 1.1220 0.9324 0.7902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.84384078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07872520 PAW double counting = 9026.07104788 -9038.23013374 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.84404046 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60637948 eV energy without entropy = -59.61797585 energy(sigma->0) = -59.61024494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1119772E-03 (-0.7271705E-06) number of electron 76.0000069 magnetization augmentation part 11.1549396 magnetization Broyden mixing: rms(total) = 0.27033E-03 rms(broyden)= 0.27009E-03 rms(prec ) = 0.48647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8076 5.7947 2.9036 2.4456 2.0068 1.5985 0.9650 0.9650 1.1920 1.0153 1.0153 0.8950 0.8950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.87837187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07879482 PAW double counting = 9026.10259539 -9038.26203050 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.80934173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60649146 eV energy without entropy = -59.61808783 energy(sigma->0) = -59.61035692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.6462357E-04 (-0.3804230E-06) number of electron 76.0000069 magnetization augmentation part 11.1549376 magnetization Broyden mixing: rms(total) = 0.12242E-03 rms(broyden)= 0.12235E-03 rms(prec ) = 0.25193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9202 6.7739 3.1766 2.6910 2.4699 1.7340 0.9668 0.9668 1.1825 1.1825 1.0395 0.9821 0.9821 0.8149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.89187521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07881612 PAW double counting = 9025.59392704 -9037.75351758 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.79576888 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60655608 eV energy without entropy = -59.61815246 energy(sigma->0) = -59.61042154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.3570565E-04 (-0.2256530E-06) number of electron 76.0000069 magnetization augmentation part 11.1549456 magnetization Broyden mixing: rms(total) = 0.11928E-03 rms(broyden)= 0.11924E-03 rms(prec ) = 0.15643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9211 7.1393 3.6097 2.6316 2.3637 1.8301 1.2814 1.2814 0.9704 0.9704 1.0486 1.0486 1.0213 0.8494 0.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.89561989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07869825 PAW double counting = 9025.21877714 -9037.37834266 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.79196705 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60659179 eV energy without entropy = -59.61818816 energy(sigma->0) = -59.61045725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.9778828E-05 (-0.5843099E-07) number of electron 76.0000069 magnetization augmentation part 11.1549456 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1549.41776227 -Hartree energ DENC = -7168.89682881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07867747 PAW double counting = 9025.48567907 -9037.64516161 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.79083012 atomic energy EATOM = 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157.60582 151.17837 -0.07370 0.33118 -4.22399 Kinetic 1577.01269 1654.76257 1635.65426 -1.14835 2.11907 -12.81632 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.6224366 -14.8848933 -10.9146411 -1.4676475 0.0704762 0.5159321 in kB -13.8146725 -23.8482386 -17.4871906 -2.3514315 0.1129154 0.8266147 external PRESSURE = -18.3833672 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 ----------------------------------------------------------------------------------------------- 0.131E+02 -.380E+02 -.856E+01 -.142E+02 0.375E+02 0.898E+01 0.116E+01 0.301E+00 -.436E+00 0.749E-04 -.627E-04 -.463E-04 0.318E+02 0.216E+01 -.197E+02 -.339E+02 -.282E+01 0.206E+02 0.182E+01 0.160E+01 -.160E+01 0.238E-04 0.979E-04 -.106E-03 0.702E+02 -.174E+02 -.476E+02 -.834E+02 0.164E+02 0.537E+02 0.129E+02 0.730E+00 -.587E+01 -.587E-04 0.543E-04 -.479E-04 0.130E+02 -.221E+03 0.328E+03 -.905E+01 0.247E+03 -.370E+03 -.393E+01 -.262E+02 0.420E+02 0.849E-04 -.724E-04 0.284E-03 -.170E+03 -.212E+03 -.295E+03 0.196E+03 0.238E+03 0.329E+03 -.261E+02 -.254E+02 -.339E+02 -.800E-04 -.174E-03 -.466E-03 0.372E+03 -.110E+03 -.118E+03 -.420E+03 0.108E+03 0.132E+03 0.482E+02 0.115E+01 -.140E+02 0.360E-03 -.419E-03 -.154E-03 0.368E+03 0.505E+02 -.187E+03 -.413E+03 -.440E+02 0.208E+03 0.451E+02 -.632E+01 -.209E+02 0.830E-04 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-0.016228 2.87382 4.23282 5.42936 -0.283408 0.948405 -0.714568 3.52144 5.87479 5.28056 -0.357818 -0.268057 0.191681 3.13228 8.36081 4.09030 0.052998 -0.263915 0.074453 3.84053 8.33413 6.52759 0.034098 -0.185113 -0.045180 1.48541 7.48394 5.88287 -0.168232 -0.033757 0.054132 1.45442 4.46035 6.08292 -0.294098 0.208574 0.037706 3.63078 3.21124 6.33990 0.710848 -0.166362 0.434895 4.87775 5.96919 4.79266 0.082773 -0.168020 -0.012037 2.68987 3.51048 4.02176 0.003865 0.231942 0.035485 5.29751 3.39149 3.86739 0.021330 -0.094869 -0.085971 6.43810 3.36377 4.71527 0.161221 -0.001719 0.045632 ----------------------------------------------------------------------------------- total drift: 0.013385 0.029458 -0.016140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6066015668 eV energy without entropy= -59.6181979400 energy(sigma->0) = -59.61046702 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.623 0.946 0.502 2.071 2 0.623 0.948 0.507 2.078 3 0.976 2.073 0.019 3.068 4 1.475 3.746 0.006 5.227 5 1.475 3.747 0.006 5.228 6 1.475 3.751 0.006 5.232 7 1.475 3.752 0.006 5.233 8 1.475 3.756 0.006 5.238 9 1.491 3.641 0.010 5.143 10 1.475 3.747 0.006 5.228 11 1.510 3.541 0.011 5.062 12 1.510 3.538 0.011 5.058 -------------------------------------------------- tot 15.58 37.19 1.10 53.87 total amount of memory used by VASP MPI-rank0 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. 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): 172.550 User time (sec): 171.103 System time (sec): 1.448 Elapsed time (sec): 172.864 Maximum memory used (kb): 911480. Average memory used (kb): N/A Minor page faults: 156449 Major page faults: 0 Voluntary context switches: 3975