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 02:17:26 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 0.302 0.744 0.543- 6 1.58 5 1.59 4 1.59 3 1.73 2 0.295 0.424 0.534- 8 1.58 7 1.58 10 1.60 3 1.74 3 0.363 0.584 0.528- 9 1.44 1 1.73 2 1.74 4 0.319 0.820 0.404- 1 1.59 5 0.385 0.823 0.652- 1 1.59 6 0.150 0.740 0.584- 1 1.58 7 0.160 0.456 0.610- 2 1.58 8 0.378 0.320 0.620- 2 1.58 9 0.501 0.606 0.491- 3 1.44 10 0.253 0.357 0.396- 2 1.60 11 0.507 0.369 0.399- 12 1.42 12 0.612 0.331 0.487- 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) 0.302353610 0.744335550 0.542530570 0.295390750 0.423827580 0.534302220 0.363364200 0.583569880 0.527929790 0.318515350 0.819648470 0.403858720 0.385388390 0.822850850 0.652388990 0.149657990 0.739646660 0.583607070 0.159838100 0.456346810 0.609661810 0.377717670 0.320135810 0.620449850 0.500761960 0.605664320 0.490859800 0.252809610 0.357272680 0.395692540 0.506976760 0.368691560 0.398553770 0.611629360 0.330761640 0.487435600 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) 0.30235361 0.74433555 0.54253057 0.29539075 0.42382758 0.53430222 0.36336420 0.58356988 0.52792979 0.31851535 0.81964847 0.40385872 0.38538839 0.82285085 0.65238899 0.14965799 0.73964666 0.58360707 0.15983810 0.45634681 0.60966181 0.37771767 0.32013581 0.62044985 0.50076196 0.60566432 0.49085980 0.25280961 0.35727268 0.39569254 0.50697676 0.36869156 0.39855377 0.61162936 0.33076164 0.48743560 position of ions in cartesian coordinates (Angst): 3.02353610 7.44335550 5.42530570 2.95390750 4.23827580 5.34302220 3.63364200 5.83569880 5.27929790 3.18515350 8.19648470 4.03858720 3.85388390 8.22850850 6.52388990 1.49657990 7.39646660 5.83607070 1.59838100 4.56346810 6.09661810 3.77717670 3.20135810 6.20449850 5.00761960 6.05664320 4.90859800 2.52809610 3.57272680 3.95692540 5.06976760 3.68691560 3.98553770 6.11629360 3.30761640 4.87435600 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2273 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 : 904 total energy-change (2. order) : 0.8045930E+03 (-0.2580647E+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 = 1816.50883111 -Hartree energ DENC = -7317.66402166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62118536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00320619 eigenvalues EBANDS = -442.68364063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.59301666 eV energy without entropy = 804.59622285 energy(sigma->0) = 804.59408539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6965825E+03 (-0.6799731E+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 = 1816.50883111 -Hartree energ DENC = -7317.66402166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62118536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00942304 eigenvalues EBANDS = -1139.25995732 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.01048311 eV energy without entropy = 108.01990615 energy(sigma->0) = 108.01362413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1677386E+03 (-0.1667303E+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 = 1816.50883111 -Hartree energ DENC = -7317.66402166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62118536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1307.00946848 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72815553 eV energy without entropy = -59.72960500 energy(sigma->0) = -59.72863869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5125264E+01 (-0.5110368E+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 = 1816.50883111 -Hartree energ DENC = -7317.66402166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62118536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01354252 eigenvalues EBANDS = -1312.14682587 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.85341987 eV energy without entropy = -64.86696239 energy(sigma->0) = -64.85793405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.6003008E-01 (-0.5990713E-01) number of electron 76.0000280 magnetization augmentation part 11.8831393 magnetization Broyden mixing: rms(total) = 0.20601E+01 rms(broyden)= 0.20514E+01 rms(prec ) = 0.23494E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7317.66402166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62118536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01355020 eigenvalues EBANDS = -1312.20686363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.91344995 eV energy without entropy = -64.92700015 energy(sigma->0) = -64.91796669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5168831E+01 (-0.1780245E+01) number of electron 76.0000272 magnetization augmentation part 11.2034496 magnetization Broyden mixing: rms(total) = 0.10798E+01 rms(broyden)= 0.10791E+01 rms(prec ) = 0.11418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 1.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7403.91462967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46210955 PAW double counting = 6517.14711009 -6531.25119770 entropy T*S EENTRO = 0.01159667 eigenvalues EBANDS = -1224.44094271 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74461888 eV energy without entropy = -59.75621555 energy(sigma->0) = -59.74848444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) : 0.2686248E+00 (-0.1264926E+00) number of electron 76.0000272 magnetization augmentation part 11.1546148 magnetization Broyden mixing: rms(total) = 0.42265E+00 rms(broyden)= 0.42258E+00 rms(prec ) = 0.45698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 1.1058 1.7599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7418.86065139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54654185 PAW double counting = 8006.12268052 -8019.19821932 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1211.33927703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47599409 eV energy without entropy = -59.48759047 energy(sigma->0) = -59.47985955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2161123E-01 (-0.1783344E-01) number of electron 76.0000272 magnetization augmentation part 11.1610030 magnetization Broyden mixing: rms(total) = 0.12542E+00 rms(broyden)= 0.12540E+00 rms(prec ) = 0.14221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 2.3065 1.1181 1.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7425.24338477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99165853 PAW double counting = 8824.49119302 -8836.92925904 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1206.01752188 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45438286 eV energy without entropy = -59.46597924 energy(sigma->0) = -59.45824832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.4903200E-02 (-0.2458247E-02) number of electron 76.0000272 magnetization augmentation part 11.1584048 magnetization Broyden mixing: rms(total) = 0.35122E-01 rms(broyden)= 0.35048E-01 rms(prec ) = 0.42681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 2.3851 1.4534 0.9995 0.9288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7429.66765574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26649476 PAW double counting = 9103.47501310 -9115.68961025 entropy T*S EENTRO = 0.01159682 eigenvalues EBANDS = -1202.09645965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45928606 eV energy without entropy = -59.47088288 energy(sigma->0) = -59.46315166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1959976E-02 (-0.5814400E-03) number of electron 76.0000272 magnetization augmentation part 11.1568848 magnetization Broyden mixing: rms(total) = 0.17692E-01 rms(broyden)= 0.17686E-01 rms(prec ) = 0.23669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 2.4065 1.7663 1.0195 1.0195 0.9738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7430.87746272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31731020 PAW double counting = 9099.49289628 -9111.67838020 entropy T*S EENTRO = 0.01159757 eigenvalues EBANDS = -1200.96854207 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46124603 eV energy without entropy = -59.47284361 energy(sigma->0) = -59.46511189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.1506903E-02 (-0.1350930E-03) number of electron 76.0000272 magnetization augmentation part 11.1579564 magnetization Broyden mixing: rms(total) = 0.66277E-02 rms(broyden)= 0.66180E-02 rms(prec ) = 0.12273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 2.3973 2.1413 1.1409 0.9998 1.0036 1.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7431.49093459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32838471 PAW double counting = 9080.68533849 -9092.86051106 entropy T*S EENTRO = 0.01159858 eigenvalues EBANDS = -1200.37796397 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46275294 eV energy without entropy = -59.47435152 energy(sigma->0) = -59.46661913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1338943E-02 (-0.2613625E-04) number of electron 76.0000272 magnetization augmentation part 11.1575626 magnetization Broyden mixing: rms(total) = 0.28998E-02 rms(broyden)= 0.28976E-02 rms(prec ) = 0.75269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 2.7483 2.4799 1.4861 1.0952 0.9554 0.9739 0.9739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7432.09713962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34415939 PAW double counting = 9071.32832027 -9083.50433151 entropy T*S EENTRO = 0.01160029 eigenvalues EBANDS = -1199.78803560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46409188 eV energy without entropy = -59.47569217 energy(sigma->0) = -59.46795864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1406459E-02 (-0.2000035E-04) number of electron 76.0000272 magnetization augmentation part 11.1573381 magnetization Broyden mixing: rms(total) = 0.23129E-02 rms(broyden)= 0.23121E-02 rms(prec ) = 0.46498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 2.8520 2.4100 1.8335 0.9943 0.9943 1.1526 0.9397 0.9397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7432.67459993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35443626 PAW double counting = 9064.82728482 -9077.00376092 entropy T*S EENTRO = 0.01160248 eigenvalues EBANDS = -1199.22179595 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46549834 eV energy without entropy = -59.47710081 energy(sigma->0) = -59.46936583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.8259941E-03 (-0.1100206E-04) number of electron 76.0000272 magnetization augmentation part 11.1573156 magnetization Broyden mixing: rms(total) = 0.13143E-02 rms(broyden)= 0.13135E-02 rms(prec ) = 0.28991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 3.1072 2.3155 2.3155 1.2623 1.0561 1.0561 0.8993 0.9730 0.9730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7432.94680406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35662797 PAW double counting = 9068.84703521 -9081.02228183 entropy T*S EENTRO = 0.01160393 eigenvalues EBANDS = -1198.95384046 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46632433 eV energy without entropy = -59.47792827 energy(sigma->0) = -59.47019231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5307164E-03 (-0.5094697E-05) number of electron 76.0000272 magnetization augmentation part 11.1573477 magnetization Broyden mixing: rms(total) = 0.71252E-03 rms(broyden)= 0.71066E-03 rms(prec ) = 0.15022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7109 4.4711 2.6580 2.3568 1.6745 0.9669 0.9669 0.8657 1.0246 1.0246 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7433.18673561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35783814 PAW double counting = 9071.09998448 -9083.27450185 entropy T*S EENTRO = 0.01160518 eigenvalues EBANDS = -1198.71638029 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46685505 eV energy without entropy = -59.47846023 energy(sigma->0) = -59.47072344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1836171E-03 (-0.1470780E-05) number of electron 76.0000272 magnetization augmentation part 11.1573678 magnetization Broyden mixing: rms(total) = 0.48195E-03 rms(broyden)= 0.48178E-03 rms(prec ) = 0.94872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7542 5.0223 2.7680 2.3997 1.9074 0.9672 0.9672 1.2503 1.0795 1.0795 0.8719 0.9838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7433.28434695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35783553 PAW double counting = 9071.07303237 -9083.24770776 entropy T*S EENTRO = 0.01160566 eigenvalues EBANDS = -1198.61879241 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46703867 eV energy without entropy = -59.47864433 energy(sigma->0) = -59.47090722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1657783E-03 (-0.1198711E-05) number of electron 76.0000272 magnetization augmentation part 11.1573376 magnetization Broyden mixing: rms(total) = 0.27504E-03 rms(broyden)= 0.27466E-03 rms(prec ) = 0.51784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8622 6.0616 2.8607 2.4031 2.4031 1.5804 0.9601 0.9601 1.2002 1.0335 1.0335 0.8815 0.9689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7433.32258358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35784415 PAW double counting = 9070.96420333 -9083.13936432 entropy T*S EENTRO = 0.01160571 eigenvalues EBANDS = -1198.58024463 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46720444 eV energy without entropy = -59.47881015 energy(sigma->0) = -59.47107301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.7576587E-04 (-0.4760697E-06) number of electron 76.0000272 magnetization augmentation part 11.1573435 magnetization Broyden mixing: rms(total) = 0.17007E-03 rms(broyden)= 0.16999E-03 rms(prec ) = 0.28539E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9796 6.9051 3.3406 2.7530 2.5005 1.7879 1.3077 1.3077 0.9654 0.9654 1.0506 1.0506 0.8708 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7433.33536673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35774200 PAW double counting = 9070.55750376 -9082.73279669 entropy T*S EENTRO = 0.01160568 eigenvalues EBANDS = -1198.56730312 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46728021 eV energy without entropy = -59.47888589 energy(sigma->0) = -59.47114877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.4054468E-04 (-0.3005752E-06) number of electron 76.0000272 magnetization augmentation part 11.1573498 magnetization Broyden mixing: rms(total) = 0.10246E-03 rms(broyden)= 0.10236E-03 rms(prec ) = 0.14023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9535 7.1782 3.6562 2.6324 2.3459 1.9449 1.3186 1.3186 0.9679 0.9679 1.0651 1.0651 1.0967 0.8880 0.9031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7433.33918836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35764078 PAW double counting = 9070.48256191 -9082.65774848 entropy T*S EENTRO = 0.01160565 eigenvalues EBANDS = -1198.56352716 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46732076 eV energy without entropy = -59.47892641 energy(sigma->0) = -59.47118931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7072534E-05 (-0.6289704E-07) number of electron 76.0000272 magnetization augmentation part 11.1573498 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1816.50883111 -Hartree energ DENC = -7433.34054001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35767231 PAW double counting = 9070.69137759 -9082.86652725 entropy T*S EENTRO = 0.01160565 eigenvalues EBANDS = -1198.56225102 atomic energy EATOM = 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156.91381 150.85044 1.88221 2.24929 -4.61103 Kinetic 1580.53286 1654.90013 1636.09073 8.43991 10.82490 -17.71096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1153593 -11.2226341 -10.8906726 -1.1029250 -0.0322584 -0.4768029 in kB -14.6044220 -17.9806500 -17.4487887 -1.7670814 -0.0516836 -0.7639228 external PRESSURE = -16.6779536 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 ----------------------------------------------------------------------------------------------- 0.288E+02 -.584E+02 -.126E+02 -.286E+02 0.568E+02 0.125E+02 -.813E-01 0.162E+01 0.122E+00 0.904E-04 -.106E-03 -.677E-04 0.445E+02 0.256E+02 -.137E+02 -.464E+02 -.241E+02 0.155E+02 0.173E+01 -.121E+01 -.184E+01 0.499E-05 0.629E-04 -.121E-03 0.633E+02 -.160E+02 -.424E+02 -.759E+02 0.136E+02 0.488E+02 0.124E+02 0.226E+01 -.639E+01 -.341E-03 0.104E-03 0.105E-03 0.151E+02 -.237E+03 0.341E+03 -.987E+01 0.260E+03 -.385E+03 -.520E+01 -.233E+02 0.435E+02 -.153E-04 -.381E-04 0.326E-03 -.159E+03 -.237E+03 -.305E+03 0.185E+03 0.261E+03 0.339E+03 -.263E+02 -.244E+02 -.346E+02 -.414E-04 -.267E-03 -.382E-03 0.382E+03 -.128E+03 -.111E+03 -.430E+03 0.127E+03 0.124E+03 0.485E+02 0.134E+01 -.133E+02 0.400E-03 -.464E-03 -.250E-03 0.371E+03 0.609E+02 -.219E+03 -.414E+03 -.513E+02 0.243E+03 0.424E+02 -.958E+01 -.236E+02 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0.015540 -0.005835 2.95391 4.23828 5.34302 -0.158155 0.288229 -0.053530 3.63364 5.83570 5.27930 -0.221530 -0.115519 0.063647 3.18515 8.19648 4.03859 -0.018802 0.104218 0.047329 3.85388 8.22851 6.52389 -0.039747 0.073164 -0.034194 1.49658 7.39647 5.83607 -0.026713 0.001795 -0.020364 1.59838 4.56347 6.09662 -0.260427 -0.006039 0.118219 3.77718 3.20136 6.20450 0.011256 -0.056225 0.123789 5.00762 6.05664 4.90860 0.061960 -0.156855 0.005711 2.52810 3.57273 3.95693 0.161210 0.113658 0.098958 5.06977 3.68692 3.98554 0.224418 -0.262951 -0.286769 6.11629 3.30762 4.87436 0.209668 0.000984 -0.056960 ----------------------------------------------------------------------------------- total drift: 0.015280 0.024915 -0.013061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4673278280 eV energy without entropy= -59.4789334762 energy(sigma->0) = -59.47119638 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.958 0.511 2.095 2 0.622 0.948 0.504 2.074 3 0.976 2.096 0.020 3.092 4 1.475 3.749 0.006 5.230 5 1.475 3.749 0.006 5.230 6 1.475 3.749 0.006 5.230 7 1.475 3.753 0.006 5.233 8 1.475 3.752 0.006 5.234 9 1.492 3.642 0.010 5.144 10 1.475 3.745 0.006 5.227 11 1.510 3.546 0.011 5.066 12 1.511 3.532 0.010 5.054 -------------------------------------------------- tot 15.59 37.22 1.10 53.91 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 172.329 User time (sec): 171.537 System time (sec): 0.792 Elapsed time (sec): 172.518 Maximum memory used (kb): 907156. Average memory used (kb): N/A Minor page faults: 168735 Major page faults: 0 Voluntary context switches: 2232