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 03:30:45 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 0.315 0.764 0.531- 5 1.58 4 1.58 6 1.58 3 1.84 2 0.338 0.313 0.537- 7 1.58 8 1.58 10 1.59 12 1.59 3 0.426 0.617 0.524- 9 1.43 11 1.45 1 1.84 4 0.320 0.841 0.394- 1 1.58 5 0.374 0.852 0.649- 1 1.58 6 0.167 0.720 0.568- 1 1.58 7 0.256 0.435 0.596- 2 1.58 8 0.326 0.202 0.649- 2 1.58 9 0.551 0.675 0.489- 3 1.43 10 0.270 0.272 0.399- 2 1.59 11 0.387 0.550 0.401- 3 1.45 12 0.493 0.331 0.512- 2 1.59 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) 0.315407660 0.763895370 0.531441950 0.337803560 0.313083010 0.536678540 0.425735970 0.617316960 0.523518230 0.319519800 0.841262790 0.393503080 0.374039600 0.851589220 0.649025980 0.167492080 0.720492800 0.567713110 0.255941980 0.435019260 0.595850620 0.326416890 0.201558420 0.648613160 0.551473680 0.675157600 0.488684690 0.270043180 0.272161800 0.399281200 0.387103490 0.549850650 0.401341890 0.493425860 0.331363900 0.511618320 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) 0.31540766 0.76389537 0.53144195 0.33780356 0.31308301 0.53667854 0.42573597 0.61731696 0.52351823 0.31951980 0.84126279 0.39350308 0.37403960 0.85158922 0.64902598 0.16749208 0.72049280 0.56771311 0.25594198 0.43501926 0.59585062 0.32641689 0.20155842 0.64861316 0.55147368 0.67515760 0.48868469 0.27004318 0.27216180 0.39928120 0.38710349 0.54985065 0.40134189 0.49342586 0.33136390 0.51161832 position of ions in cartesian coordinates (Angst): 3.15407660 7.63895370 5.31441950 3.37803560 3.13083010 5.36678540 4.25735970 6.17316960 5.23518230 3.19519800 8.41262790 3.93503080 3.74039600 8.51589220 6.49025980 1.67492080 7.20492800 5.67713110 2.55941980 4.35019260 5.95850620 3.26416890 2.01558420 6.48613160 5.51473680 6.75157600 4.88684690 2.70043180 2.72161800 3.99281200 3.87103490 5.49850650 4.01341890 4.93425860 3.31363900 5.11618320 -------------------------------------------------------------------------------------------------------- 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 2277 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 : 920 total energy-change (2. order) : 0.7919217E+03 (-0.2603066E+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 = 1944.69364196 -Hartree energ DENC = -7438.30665548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67110571 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00173279 eigenvalues EBANDS = -462.94849488 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.92173317 eV energy without entropy = 791.92346596 energy(sigma->0) = 791.92231077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6919721E+03 (-0.6745537E+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 = 1944.69364196 -Hartree energ DENC = -7438.30665548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67110571 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00970113 eigenvalues EBANDS = -1154.93203142 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.94963055 eV energy without entropy = 99.93992943 energy(sigma->0) = 99.94639685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1633187E+03 (-0.1630226E+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 = 1944.69364196 -Hartree energ DENC = -7438.30665548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67110571 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00699321 eigenvalues EBANDS = -1318.24798022 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.36902616 eV energy without entropy = -63.37601937 energy(sigma->0) = -63.37135723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.4611393E+01 (-0.4598136E+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 = 1944.69364196 -Hartree energ DENC = -7438.30665548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67110571 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163943 eigenvalues EBANDS = -1322.86401934 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.98041906 eV energy without entropy = -67.99205849 energy(sigma->0) = -67.98429887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.6446527E-01 (-0.6424033E-01) number of electron 76.0000239 magnetization augmentation part 12.0619255 magnetization Broyden mixing: rms(total) = 0.19739E+01 rms(broyden)= 0.19693E+01 rms(prec ) = 0.22626E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7438.30665548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67110571 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1322.92844158 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.04488433 eV energy without entropy = -68.05648074 energy(sigma->0) = -68.04874980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) : 0.4621620E+01 (-0.1887402E+01) number of electron 76.0000221 magnetization augmentation part 11.2288636 magnetization Broyden mixing: rms(total) = 0.10853E+01 rms(broyden)= 0.10846E+01 rms(prec ) = 0.11360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 1.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7537.33607881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26825859 PAW double counting = 6564.04400912 -6578.78162381 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1223.05557139 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42326415 eV energy without entropy = -63.43486055 energy(sigma->0) = -63.42712962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) : 0.1499462E+00 (-0.9529685E-01) number of electron 76.0000223 magnetization augmentation part 11.2015920 magnetization Broyden mixing: rms(total) = 0.39868E+00 rms(broyden)= 0.39866E+00 rms(prec ) = 0.43210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 1.0596 1.6114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7548.93474303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11200897 PAW double counting = 8040.76590062 -8054.13423196 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1213.51999468 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.27331792 eV energy without entropy = -63.28491433 energy(sigma->0) = -63.27718339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.3724809E-02 (-0.9052583E-02) number of electron 76.0000223 magnetization augmentation part 11.2024312 magnetization Broyden mixing: rms(total) = 0.13695E+00 rms(broyden)= 0.13694E+00 rms(prec ) = 0.15308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 2.3681 1.0616 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7555.38534922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55601731 PAW double counting = 8825.93140388 -8838.51599832 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1208.29340891 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.26959312 eV energy without entropy = -63.28118950 energy(sigma->0) = -63.27345858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1014542E-01 (-0.1841077E-02) number of electron 76.0000222 magnetization augmentation part 11.1984210 magnetization Broyden mixing: rms(total) = 0.32356E-01 rms(broyden)= 0.32344E-01 rms(prec ) = 0.39079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 2.4201 1.6594 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7560.54936771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88903475 PAW double counting = 9230.64472950 -9242.83292383 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1203.86895339 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.27973854 eV energy without entropy = -63.29133493 energy(sigma->0) = -63.28360400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1925669E-02 (-0.5242702E-03) number of electron 76.0000223 magnetization augmentation part 11.1963787 magnetization Broyden mixing: rms(total) = 0.15519E-01 rms(broyden)= 0.15507E-01 rms(prec ) = 0.20248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.4700 1.8226 0.9647 0.9647 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7561.89800008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93929985 PAW double counting = 9196.77250619 -9208.93723530 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.59597702 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28166421 eV energy without entropy = -63.29326060 energy(sigma->0) = -63.28552967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.8690428E-03 (-0.6430842E-04) number of electron 76.0000222 magnetization augmentation part 11.1971730 magnetization Broyden mixing: rms(total) = 0.75474E-02 rms(broyden)= 0.75443E-02 rms(prec ) = 0.11986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 2.5312 2.0756 1.1367 1.1367 0.8434 0.9959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7562.16909009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94273427 PAW double counting = 9181.40093968 -9193.55749752 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.33736174 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28253325 eV energy without entropy = -63.29412965 energy(sigma->0) = -63.28639871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1317773E-02 (-0.3646962E-04) number of electron 76.0000222 magnetization augmentation part 11.1976758 magnetization Broyden mixing: rms(total) = 0.32285E-02 rms(broyden)= 0.32254E-02 rms(prec ) = 0.69146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 2.7278 2.3992 1.4652 1.0014 1.0014 0.9043 0.9043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7562.59076138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94798284 PAW double counting = 9160.20032015 -9172.35710011 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.92203467 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28385102 eV energy without entropy = -63.29544742 energy(sigma->0) = -63.28771649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.9613409E-03 (-0.1429535E-04) number of electron 76.0000222 magnetization augmentation part 11.1973676 magnetization Broyden mixing: rms(total) = 0.33633E-02 rms(broyden)= 0.33626E-02 rms(prec ) = 0.50621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 2.9127 2.4028 1.9167 1.1325 1.1325 1.0146 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7562.95340532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95429954 PAW double counting = 9152.47323521 -9164.63302219 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.56366174 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28481236 eV energy without entropy = -63.29640876 energy(sigma->0) = -63.28867783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.7956208E-03 (-0.1745887E-04) number of electron 76.0000222 magnetization augmentation part 11.1966046 magnetization Broyden mixing: rms(total) = 0.16250E-02 rms(broyden)= 0.16237E-02 rms(prec ) = 0.28045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 3.3085 2.4621 2.2428 1.3140 1.0435 1.0435 0.8833 0.9689 0.9689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.24261977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95930251 PAW double counting = 9159.28913965 -9171.44977064 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.27940188 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28560798 eV energy without entropy = -63.29720438 energy(sigma->0) = -63.28947345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 739 total energy-change (2. order) :-0.3068134E-03 (-0.3656843E-05) number of electron 76.0000222 magnetization augmentation part 11.1970485 magnetization Broyden mixing: rms(total) = 0.66140E-03 rms(broyden)= 0.66029E-03 rms(prec ) = 0.14804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 4.1057 2.6390 2.2198 1.5239 1.1839 1.0706 1.0706 0.9542 0.9232 0.9232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.31180303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95634536 PAW double counting = 9161.19853085 -9173.35637467 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.21035546 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28591480 eV energy without entropy = -63.29751119 energy(sigma->0) = -63.28978026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1966654E-03 (-0.1715332E-05) number of electron 76.0000222 magnetization augmentation part 11.1970507 magnetization Broyden mixing: rms(total) = 0.49584E-03 rms(broyden)= 0.49527E-03 rms(prec ) = 0.95076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7189 4.7472 2.6747 2.3191 1.7782 1.2149 1.2149 1.0708 1.0708 0.9185 0.9493 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.39215468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95636494 PAW double counting = 9161.71121000 -9173.86956763 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.12970625 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28611146 eV energy without entropy = -63.29770786 energy(sigma->0) = -63.28997693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1283150E-03 (-0.8096264E-06) number of electron 76.0000222 magnetization augmentation part 11.1970529 magnetization Broyden mixing: rms(total) = 0.29053E-03 rms(broyden)= 0.29039E-03 rms(prec ) = 0.55849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8447 5.9834 2.8787 2.4594 2.1891 1.5147 1.1088 1.1088 0.9255 0.9255 1.0719 1.0719 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.42355635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95651844 PAW double counting = 9161.98492996 -9174.14315214 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.09872183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28623978 eV energy without entropy = -63.29783617 energy(sigma->0) = -63.29010524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.8565024E-04 (-0.5749993E-06) number of electron 76.0000222 magnetization augmentation part 11.1970286 magnetization Broyden mixing: rms(total) = 0.19824E-03 rms(broyden)= 0.19816E-03 rms(prec ) = 0.33021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8752 6.3533 3.0352 2.4843 2.4405 1.5869 1.2687 1.2687 1.0448 1.0448 0.9321 0.9321 1.0559 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.44729367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95682038 PAW double counting = 9161.59250766 -9173.75101734 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.07508460 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28632543 eV energy without entropy = -63.29792182 energy(sigma->0) = -63.29019089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3705180E-04 (-0.2730816E-06) number of electron 76.0000222 magnetization augmentation part 11.1970431 magnetization Broyden mixing: rms(total) = 0.14317E-03 rms(broyden)= 0.14302E-03 rms(prec ) = 0.20602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 6.9320 3.5131 2.6304 2.2352 1.9763 1.4465 1.1355 1.1355 1.0644 1.0644 0.9317 0.9317 0.9092 0.8637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.44775650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95662099 PAW double counting = 9161.27030836 -9173.42884477 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.07443270 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28636248 eV energy without entropy = -63.29795888 energy(sigma->0) = -63.29022794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.1461841E-04 (-0.1024039E-06) number of electron 76.0000222 magnetization augmentation part 11.1970383 magnetization Broyden mixing: rms(total) = 0.12597E-03 rms(broyden)= 0.12595E-03 rms(prec ) = 0.16427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8907 7.0044 3.6820 2.6146 2.2269 1.9613 1.2567 1.2567 1.2144 1.2144 0.9432 0.9432 1.0862 1.0862 0.9354 0.9354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.45006397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95664068 PAW double counting = 9161.36974595 -9173.52821817 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.07222374 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28637710 eV energy without entropy = -63.29797349 energy(sigma->0) = -63.29024256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.7618278E-05 (-0.6956496E-07) number of electron 76.0000222 magnetization augmentation part 11.1970383 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.69364196 -Hartree energ DENC = -7563.45195847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95672569 PAW double counting = 9161.37880481 -9173.53729876 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.07040014 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28638471 eV energy without entropy = -63.29798111 energy(sigma->0) = -63.29025018 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.1384 2 -95.7977 3 -76.8657 4 -86.0824 5 -86.0912 6 -86.1271 7 -85.7164 8 -85.5195 9 -86.3492 10 -85.6440 11 -86.4101 12 -85.5699 E-fermi : -6.3051 XC(G=0): -2.1580 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7110 2.00000 2 -30.7212 2.00000 3 -30.5056 2.00000 4 -30.0753 2.00000 5 -30.0655 2.00000 6 -29.8590 2.00000 7 -29.6919 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0.36536 0.11470 -0.02500 Local -2270.70833 -9485.36227 -1020.93025 -238.11132 3.84696 337.36596 n-local -303.13362 -309.77600 -304.29557 1.84733 3.50398 -1.05555 augment 149.79810 153.94280 149.99463 -2.92100 -1.92498 0.26277 Kinetic 1608.12383 1643.78786 1614.72585 -21.84193 -18.43862 2.37587 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4378622 -9.0938217 -11.1529472 1.2562395 -0.4965409 0.2039020 in kB -18.3254835 -14.5699150 -17.8689992 2.0127184 -0.7955465 0.3266872 external PRESSURE = -16.9214659 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 ----------------------------------------------------------------------------------------------- 0.349E+02 -.397E+02 -.193E+02 -.339E+02 0.397E+02 0.190E+02 -.881E+00 -.503E-02 0.138E+00 0.297E-04 0.862E-04 0.135E-03 0.118E+02 0.681E+02 -.166E+02 -.121E+02 -.696E+02 0.174E+02 0.450E+00 0.116E+01 -.795E+00 0.359E-03 -.619E-04 0.435E-04 -.469E+02 0.807E+01 -.195E+03 0.422E+02 -.258E+02 0.228E+03 0.487E+01 0.179E+02 -.334E+02 0.244E-04 -.149E-04 0.143E-03 0.556E+02 -.221E+03 0.344E+03 -.541E+02 0.246E+03 -.389E+03 -.157E+01 -.245E+02 0.443E+02 0.108E-03 0.601E-04 0.940E-04 -.991E+02 -.197E+03 -.325E+03 0.118E+03 0.225E+03 0.363E+03 -.188E+02 -.285E+02 -.380E+02 0.150E-03 0.114E-03 0.791E-04 0.411E+03 -.219E+02 -.108E+03 -.458E+03 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0.498E-04 -.457E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15408 7.63895 5.31442 0.059722 -0.011709 -0.092678 3.37804 3.13083 5.36679 0.127523 -0.277991 0.009994 4.25736 6.17317 5.23518 0.094710 0.177179 -0.025133 3.19520 8.41263 3.93503 -0.082911 0.049883 0.066120 3.74040 8.51589 6.49026 0.020909 -0.000733 -0.020067 1.67492 7.20493 5.67713 0.257010 -0.059733 -0.137866 2.55942 4.35019 5.95851 -0.028448 0.031128 0.124856 3.26417 2.01558 6.48613 -0.124437 -0.310827 -0.135763 5.51474 6.75158 4.88685 -0.053979 0.100012 0.022276 2.70043 2.72162 3.99281 0.024950 -0.147981 0.176614 3.87103 5.49851 4.01342 -0.081753 0.321766 -0.124746 4.93426 3.31364 5.11618 -0.213296 0.129006 0.136394 ----------------------------------------------------------------------------------- total drift: 0.003084 -0.029809 -0.007670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.2863847150 eV energy without entropy= -63.2979811118 energy(sigma->0) = -63.29025018 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.936 0.483 2.055 2 0.612 0.951 0.552 2.115 3 1.064 1.830 0.038 2.932 4 1.476 3.745 0.006 5.227 5 1.476 3.746 0.006 5.228 6 1.476 3.743 0.006 5.225 7 1.474 3.756 0.006 5.237 8 1.474 3.753 0.006 5.233 9 1.494 3.642 0.011 5.147 10 1.475 3.749 0.006 5.230 11 1.494 3.645 0.010 5.149 12 1.475 3.749 0.006 5.230 -------------------------------------------------- tot 15.63 37.25 1.14 54.01 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): 178.591 User time (sec): 177.759 System time (sec): 0.832 Elapsed time (sec): 178.758 Maximum memory used (kb): 916120. Average memory used (kb): N/A Minor page faults: 168646 Major page faults: 0 Voluntary context switches: 2565