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 22:52:36 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 0.328 0.781 0.527- 6 1.58 5 1.58 4 1.58 3 1.82 2 0.324 0.288 0.549- 12 1.58 10 1.58 7 1.58 8 1.59 3 0.440 0.638 0.513- 9 1.43 11 1.44 1 1.82 4 0.322 0.865 0.394- 1 1.58 5 0.385 0.867 0.646- 1 1.58 6 0.186 0.721 0.562- 1 1.58 7 0.250 0.407 0.621- 2 1.58 8 0.283 0.151 0.619- 2 1.59 9 0.560 0.698 0.462- 3 1.43 10 0.280 0.281 0.397- 2 1.58 11 0.387 0.567 0.400- 3 1.44 12 0.481 0.307 0.559- 2 1.58 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) 0.327861140 0.780525600 0.526824330 0.323965040 0.287676800 0.548516030 0.440384920 0.638055800 0.512988040 0.321592870 0.865456280 0.393605440 0.384523590 0.867467180 0.645905860 0.185713790 0.721482340 0.562189580 0.250247600 0.407447180 0.621354880 0.283456500 0.151307570 0.618803330 0.559865360 0.698138120 0.461677510 0.279563220 0.281334470 0.396837010 0.386710480 0.566760340 0.399668380 0.480519230 0.307100120 0.558900340 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) 0.32786114 0.78052560 0.52682433 0.32396504 0.28767680 0.54851603 0.44038492 0.63805580 0.51298804 0.32159287 0.86545628 0.39360544 0.38452359 0.86746718 0.64590586 0.18571379 0.72148234 0.56218958 0.25024760 0.40744718 0.62135488 0.28345650 0.15130757 0.61880333 0.55986536 0.69813812 0.46167751 0.27956322 0.28133447 0.39683701 0.38671048 0.56676034 0.39966838 0.48051923 0.30710012 0.55890034 position of ions in cartesian coordinates (Angst): 3.27861140 7.80525600 5.26824330 3.23965040 2.87676800 5.48516030 4.40384920 6.38055800 5.12988040 3.21592870 8.65456280 3.93605440 3.84523590 8.67467180 6.45905860 1.85713790 7.21482340 5.62189580 2.50247600 4.07447180 6.21354880 2.83456500 1.51307570 6.18803330 5.59865360 6.98138120 4.61677510 2.79563220 2.81334470 3.96837010 3.86710480 5.66760340 3.99668380 4.80519230 3.07100120 5.58900340 -------------------------------------------------------------------------------------------------------- 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 2276 Maximum index for augmentation-charges 4059 (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 : 912 total energy-change (2. order) : 0.7977213E+03 (-0.2595837E+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 = 1782.37028034 -Hartree energ DENC = -7275.78029807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51412366 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00808433 eigenvalues EBANDS = -457.18861816 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.72127208 eV energy without entropy = 797.72935641 energy(sigma->0) = 797.72396685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6986739E+03 (-0.6829257E+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 = 1782.37028034 -Hartree energ DENC = -7275.78029807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51412366 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00320630 eigenvalues EBANDS = -1155.87376640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.04741447 eV energy without entropy = 99.04420817 energy(sigma->0) = 99.04634570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.1628670E+03 (-0.1625296E+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 = 1782.37028034 -Hartree energ DENC = -7275.78029807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51412366 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01287764 eigenvalues EBANDS = -1318.75045176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.81959955 eV energy without entropy = -63.83247719 energy(sigma->0) = -63.82389210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4364873E+01 (-0.4349221E+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 = 1782.37028034 -Hartree energ DENC = -7275.78029807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51412366 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1323.11404336 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.18447236 eV energy without entropy = -68.19606879 energy(sigma->0) = -68.18833784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.5119696E-01 (-0.5108501E-01) number of electron 76.0000209 magnetization augmentation part 12.0579446 magnetization Broyden mixing: rms(total) = 0.19796E+01 rms(broyden)= 0.19752E+01 rms(prec ) = 0.22652E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7275.78029807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51412366 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1323.16524031 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.23566932 eV energy without entropy = -68.24726574 energy(sigma->0) = -68.23953479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) : 0.4567173E+01 (-0.1878435E+01) number of electron 76.0000197 magnetization augmentation part 11.2289931 magnetization Broyden mixing: rms(total) = 0.10945E+01 rms(broyden)= 0.10938E+01 rms(prec ) = 0.11443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 1.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7375.22389432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12339409 PAW double counting = 6576.83333211 -6591.56265061 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1222.95305837 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.66849661 eV energy without entropy = -63.68009298 energy(sigma->0) = -63.67236207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 974 total energy-change (2. order) : 0.1474491E+00 (-0.8843166E-01) number of electron 76.0000198 magnetization augmentation part 11.1991937 magnetization Broyden mixing: rms(total) = 0.39716E+00 rms(broyden)= 0.39713E+00 rms(prec ) = 0.42976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 1.0596 1.6166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7386.96293220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98173866 PAW double counting = 8086.32326572 -8099.69668268 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1213.28081749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.52104746 eV energy without entropy = -63.53264387 energy(sigma->0) = -63.52491293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.9370973E-03 (-0.8758702E-02) number of electron 76.0000198 magnetization augmentation part 11.2021855 magnetization Broyden mixing: rms(total) = 0.13522E+00 rms(broyden)= 0.13521E+00 rms(prec ) = 0.15076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 2.3792 1.0876 1.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7393.44837187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42855523 PAW double counting = 8884.16875795 -8896.74790613 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1208.03740027 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.52198456 eV energy without entropy = -63.53358096 energy(sigma->0) = -63.52585003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1116996E-01 (-0.1745543E-02) number of electron 76.0000198 magnetization augmentation part 11.1969225 magnetization Broyden mixing: rms(total) = 0.31608E-01 rms(broyden)= 0.31596E-01 rms(prec ) = 0.37245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5293 2.4419 1.6579 1.0088 1.0088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7398.89215812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77664820 PAW double counting = 9296.29468848 -9308.48560433 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1203.34110926 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53315452 eV energy without entropy = -63.54475092 energy(sigma->0) = -63.53701999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2066115E-02 (-0.3415177E-03) number of electron 76.0000198 magnetization augmentation part 11.1955454 magnetization Broyden mixing: rms(total) = 0.14935E-01 rms(broyden)= 0.14925E-01 rms(prec ) = 0.18610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 2.4831 1.8653 0.9799 0.9799 0.9568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7400.21315777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82175201 PAW double counting = 9262.53702986 -9274.70286740 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.09235785 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53522064 eV energy without entropy = -63.54681704 energy(sigma->0) = -63.53908610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1023869E-02 (-0.4303445E-04) number of electron 76.0000198 magnetization augmentation part 11.1961728 magnetization Broyden mixing: rms(total) = 0.68423E-02 rms(broyden)= 0.68405E-02 rms(prec ) = 0.10400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 2.5609 2.1632 1.1750 1.1750 1.0351 0.8182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7400.56335091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82572413 PAW double counting = 9242.84858342 -9255.00842317 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.75315850 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53624450 eV energy without entropy = -63.54784090 energy(sigma->0) = -63.54010997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.1378463E-02 (-0.2816575E-04) number of electron 76.0000198 magnetization augmentation part 11.1966908 magnetization Broyden mixing: rms(total) = 0.31645E-02 rms(broyden)= 0.31620E-02 rms(prec ) = 0.59018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 2.7692 2.4282 1.5165 0.9812 0.9812 0.9614 0.9614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7401.06313372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83074333 PAW double counting = 9220.17704792 -9232.33772440 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.25893662 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53762297 eV energy without entropy = -63.54921937 energy(sigma->0) = -63.54148843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.8362446E-03 (-0.1249308E-04) number of electron 76.0000198 magnetization augmentation part 11.1962184 magnetization Broyden mixing: rms(total) = 0.28136E-02 rms(broyden)= 0.28128E-02 rms(prec ) = 0.41820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 2.8336 2.4075 1.9370 1.1029 1.1029 1.0314 0.9072 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7401.47543781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83798487 PAW double counting = 9215.46434398 -9227.62805430 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.85167648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53845921 eV energy without entropy = -63.55005561 energy(sigma->0) = -63.54232468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.5633041E-03 (-0.5075688E-05) number of electron 76.0000198 magnetization augmentation part 11.1957866 magnetization Broyden mixing: rms(total) = 0.10960E-02 rms(broyden)= 0.10955E-02 rms(prec ) = 0.22587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 3.3177 2.5477 2.1885 1.4243 1.0402 1.0402 0.8896 0.9646 0.9646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7401.76321230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84195019 PAW double counting = 9221.55843759 -9233.72183119 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.56874733 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53902252 eV energy without entropy = -63.55061892 energy(sigma->0) = -63.54288798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 734 total energy-change (2. order) :-0.3137411E-03 (-0.2571344E-05) number of electron 76.0000198 magnetization augmentation part 11.1960106 magnetization Broyden mixing: rms(total) = 0.51436E-03 rms(broyden)= 0.51370E-03 rms(prec ) = 0.12074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 4.3905 2.7155 2.2828 1.8460 1.1513 1.0578 1.0578 0.9362 0.9634 0.9634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7401.94013664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84089710 PAW double counting = 9223.17173164 -9235.33282667 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.39338221 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53933626 eV energy without entropy = -63.55093266 energy(sigma->0) = -63.54320172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1962766E-03 (-0.1302528E-05) number of electron 76.0000198 magnetization augmentation part 11.1960598 magnetization Broyden mixing: rms(total) = 0.40616E-03 rms(broyden)= 0.40589E-03 rms(prec ) = 0.70642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8050 5.3132 2.7810 2.4072 1.7826 1.3185 1.3185 0.9621 0.9621 1.0511 1.0511 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7402.06643629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84126539 PAW double counting = 9224.02821614 -9236.18911051 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.26784778 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53953253 eV energy without entropy = -63.55112893 energy(sigma->0) = -63.54339800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.9618673E-04 (-0.5238239E-06) number of electron 76.0000198 magnetization augmentation part 11.1959894 magnetization Broyden mixing: rms(total) = 0.22823E-03 rms(broyden)= 0.22816E-03 rms(prec ) = 0.39972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9036 6.1432 2.9926 2.5126 2.2589 1.5351 0.9478 0.9478 1.1555 1.1555 0.9179 1.1379 1.1379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7402.12074107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84228877 PAW double counting = 9223.83598957 -9235.99748209 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.21406441 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53962872 eV energy without entropy = -63.55122512 energy(sigma->0) = -63.54349419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.5542508E-04 (-0.3143969E-06) number of electron 76.0000198 magnetization augmentation part 11.1960176 magnetization Broyden mixing: rms(total) = 0.10046E-03 rms(broyden)= 0.10039E-03 rms(prec ) = 0.18408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9737 6.8518 3.4614 2.6620 2.4024 1.8116 0.9503 0.9503 1.2042 1.2042 0.9228 1.0715 1.0715 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7402.13512578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84198282 PAW double counting = 9223.14502924 -9235.30637301 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.19957793 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53968415 eV energy without entropy = -63.55128055 energy(sigma->0) = -63.54354961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.2182528E-04 (-0.1147257E-06) number of electron 76.0000198 magnetization augmentation part 11.1960215 magnetization Broyden mixing: rms(total) = 0.95813E-04 rms(broyden)= 0.95786E-04 rms(prec ) = 0.12321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9655 7.0253 3.6952 2.6961 2.3041 2.0496 1.3567 1.1738 1.1738 0.9518 0.9518 1.1203 1.1203 0.9236 0.9749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7402.13960280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84192681 PAW double counting = 9223.01951369 -9235.18082420 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.19509999 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53970597 eV energy without entropy = -63.55130237 energy(sigma->0) = -63.54357144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.7668807E-05 (-0.3795605E-07) number of electron 76.0000198 magnetization augmentation part 11.1960215 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1782.37028034 -Hartree energ DENC = -7402.14282007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84201996 PAW double counting = 9223.20521650 -9235.36650155 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.19200900 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53971364 eV energy without 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7731597 -10.9892178 -10.8368366 0.3523143 0.1303381 -0.0405903 in kB -17.2605123 -17.6066756 -17.3625339 0.5644700 0.2088248 -0.0650328 external PRESSURE = -17.4099072 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 ----------------------------------------------------------------------------------------------- 0.226E+02 -.230E+02 -.200E+02 -.218E+02 0.220E+02 0.198E+02 -.803E+00 0.960E+00 0.170E+00 0.133E-03 0.236E-04 0.135E-04 0.156E+02 0.363E+02 -.217E+02 -.155E+02 -.365E+02 0.215E+02 -.746E-01 0.117E+00 0.120E+00 0.424E-04 -.194E-04 -.394E-04 -.787E+02 0.519E+02 -.196E+03 0.786E+02 -.685E+02 0.230E+03 0.312E-01 0.167E+02 -.343E+02 0.132E-03 0.203E-03 0.444E-03 0.684E+02 -.195E+03 0.343E+03 -.703E+02 0.222E+03 -.386E+03 0.195E+01 -.271E+02 0.428E+02 0.140E-03 0.128E-03 -.364E-05 -.118E+03 -.146E+03 -.333E+03 0.136E+03 0.174E+03 0.371E+03 -.181E+02 -.283E+02 -.384E+02 0.104E-03 -.149E-03 -.172E-03 0.399E+03 0.266E+02 -.112E+03 -.445E+03 -.458E+02 0.123E+03 0.459E+02 0.192E+02 -.114E+02 0.258E-03 0.689E-04 -.404E-04 0.240E+03 -.989E+02 -.259E+03 -.263E+03 0.137E+03 0.282E+03 0.234E+02 -.378E+02 -.230E+02 0.434E-04 -.326E-04 -.180E-03 0.134E+03 0.180E+03 -.209E+03 -.147E+03 -.222E+03 0.231E+03 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5.12988 -0.008738 0.053079 0.002123 3.21593 8.65456 3.93605 -0.020406 0.017673 0.022468 3.84524 8.67467 6.45906 -0.007193 -0.027352 -0.000528 1.85714 7.21482 5.62190 0.011506 0.030886 0.002056 2.50248 4.07447 6.21355 0.001312 -0.058507 -0.002729 2.83456 1.51308 6.18803 0.000653 0.059811 -0.016318 5.59865 6.98138 4.61678 -0.008116 -0.020994 -0.010811 2.79563 2.81334 3.96837 0.003739 -0.016396 0.022796 3.86710 5.66760 3.99668 0.032023 0.041267 -0.014399 4.80519 3.07100 5.58900 -0.023292 -0.025709 0.004568 ----------------------------------------------------------------------------------- total drift: -0.006068 0.042152 -0.002000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.5397136395 eV energy without entropy= -63.5513100393 energy(sigma->0) = -63.54357911 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.944 0.490 2.071 2 0.613 0.956 0.557 2.126 3 1.062 1.834 0.038 2.934 4 1.476 3.746 0.006 5.228 5 1.476 3.746 0.006 5.229 6 1.476 3.746 0.006 5.228 7 1.474 3.751 0.006 5.231 8 1.474 3.751 0.006 5.231 9 1.494 3.642 0.010 5.147 10 1.475 3.750 0.006 5.231 11 1.494 3.643 0.010 5.147 12 1.475 3.750 0.006 5.231 -------------------------------------------------- tot 15.63 37.26 1.15 54.03 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): 30.124 User time (sec): 29.344 System time (sec): 0.780 Elapsed time (sec): 30.171 Maximum memory used (kb): 909432. Average memory used (kb): N/A Minor page faults: 169087 Major page faults: 0 Voluntary context switches: 931