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 04:29:41 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 0.311 0.761 0.537- 6 1.57 4 1.58 5 1.58 3 1.89 2 0.344 0.334 0.518- 8 1.59 10 1.60 7 1.64 12 1.65 11 2.11 3 0.426 0.611 0.543- 9 1.40 11 1.60 1 1.89 4 0.321 0.829 0.395- 1 1.58 5 0.370 0.856 0.649- 1 1.58 6 0.163 0.725 0.574- 1 1.57 7 0.240 0.448 0.573- 2 1.64 8 0.342 0.242 0.648- 2 1.59 9 0.543 0.674 0.500- 3 1.40 10 0.260 0.267 0.400- 2 1.60 11 0.399 0.513 0.420- 3 1.60 2 2.11 12 0.506 0.313 0.491- 2 1.65 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) 0.310823160 0.761135690 0.537048600 0.343996780 0.334394800 0.518138060 0.425558060 0.611035970 0.542611080 0.321419010 0.828687080 0.395020570 0.369614490 0.856437810 0.648646120 0.162652970 0.725393240 0.574352780 0.239889700 0.447843650 0.573182380 0.341980400 0.241787160 0.647697490 0.542927740 0.673533200 0.500019980 0.260470060 0.266762320 0.400135820 0.399351620 0.512729760 0.419622480 0.505719730 0.313011100 0.490795400 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) 0.31082316 0.76113569 0.53704860 0.34399678 0.33439480 0.51813806 0.42555806 0.61103597 0.54261108 0.32141901 0.82868708 0.39502057 0.36961449 0.85643781 0.64864612 0.16265297 0.72539324 0.57435278 0.23988970 0.44784365 0.57318238 0.34198040 0.24178716 0.64769749 0.54292774 0.67353320 0.50001998 0.26047006 0.26676232 0.40013582 0.39935162 0.51272976 0.41962248 0.50571973 0.31301110 0.49079540 position of ions in cartesian coordinates (Angst): 3.10823160 7.61135690 5.37048600 3.43996780 3.34394800 5.18138060 4.25558060 6.11035970 5.42611080 3.21419010 8.28687080 3.95020570 3.69614490 8.56437810 6.48646120 1.62652970 7.25393240 5.74352780 2.39889700 4.47843650 5.73182380 3.41980400 2.41787160 6.47697490 5.42927740 6.73533200 5.00019980 2.60470060 2.66762320 4.00135820 3.99351620 5.12729760 4.19622480 5.05719730 3.13011100 4.90795400 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2271 Maximum index for augmentation-charges 4061 (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) : 0.7903414E+03 (-0.2598898E+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 = 2000.52159030 -Hartree energ DENC = -7500.04167554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54247043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02049872 eigenvalues EBANDS = -458.51535413 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.34139842 eV energy without entropy = 790.32089970 energy(sigma->0) = 790.33456551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6891619E+03 (-0.6722010E+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 = 2000.52159030 -Hartree energ DENC = -7500.04167554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54247043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00497774 eigenvalues EBANDS = -1147.66169415 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.17953743 eV energy without entropy = 101.17455969 energy(sigma->0) = 101.17787818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1639046E+03 (-0.1634084E+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 = 2000.52159030 -Hartree energ DENC = -7500.04167554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54247043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00608758 eigenvalues EBANDS = -1311.56741791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.72507649 eV energy without entropy = -62.73116407 energy(sigma->0) = -62.72710568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4662264E+01 (-0.4645947E+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 = 2000.52159030 -Hartree energ DENC = -7500.04167554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54247043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159724 eigenvalues EBANDS = -1316.23519115 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.38734008 eV energy without entropy = -67.39893732 energy(sigma->0) = -67.39120582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5329534E-01 (-0.5319933E-01) number of electron 76.0000196 magnetization augmentation part 12.0522814 magnetization Broyden mixing: rms(total) = 0.19267E+01 rms(broyden)= 0.19226E+01 rms(prec ) = 0.22428E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7500.04167554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54247043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1316.28848571 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.44063542 eV energy without entropy = -67.45223188 energy(sigma->0) = -67.44450090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.4979297E+01 (-0.1953285E+01) number of electron 76.0000186 magnetization augmentation part 11.1961728 magnetization Broyden mixing: rms(total) = 0.10465E+01 rms(broyden)= 0.10456E+01 rms(prec ) = 0.11058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2141 1.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7597.47362822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11682710 PAW double counting = 6474.21367704 -6488.94780174 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1217.63610369 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.46133883 eV energy without entropy = -62.47293544 energy(sigma->0) = -62.46520437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1955226E+00 (-0.1287484E+00) number of electron 76.0000188 magnetization augmentation part 11.1787244 magnetization Broyden mixing: rms(total) = 0.40284E+00 rms(broyden)= 0.40278E+00 rms(prec ) = 0.44751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.0605 1.5137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7606.05327951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81950487 PAW double counting = 7765.44771143 -7778.74459450 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1211.00084918 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.26581624 eV energy without entropy = -62.27741281 energy(sigma->0) = -62.26968177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4604675E-01 (-0.1275322E-01) number of electron 76.0000187 magnetization augmentation part 11.1740656 magnetization Broyden mixing: rms(total) = 0.15695E+00 rms(broyden)= 0.15692E+00 rms(prec ) = 0.18431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 2.2507 0.9633 1.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7611.49054979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23036918 PAW double counting = 8419.55645093 -8432.08159281 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1206.70013763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21976949 eV energy without entropy = -62.23136604 energy(sigma->0) = -62.22363501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1026083E-01 (-0.3407849E-02) number of electron 76.0000187 magnetization augmentation part 11.1746777 magnetization Broyden mixing: rms(total) = 0.35688E-01 rms(broyden)= 0.35649E-01 rms(prec ) = 0.59675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 2.4003 1.3082 0.8739 1.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7615.14343298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51211392 PAW double counting = 8788.07668724 -8800.15779125 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1203.76277623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.20950866 eV energy without entropy = -62.22110522 energy(sigma->0) = -62.21337418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.2799603E-02 (-0.1085556E-02) number of electron 76.0000187 magnetization augmentation part 11.1697819 magnetization Broyden mixing: rms(total) = 0.21979E-01 rms(broyden)= 0.21964E-01 rms(prec ) = 0.39367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.4503 1.7834 0.9670 0.9670 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.61024873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59988120 PAW double counting = 8810.98243669 -8823.01485648 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1202.42961238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.20670906 eV energy without entropy = -62.21830563 energy(sigma->0) = -62.21057458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.1967417E-03 (-0.2296385E-03) number of electron 76.0000187 magnetization augmentation part 11.1709026 magnetization Broyden mixing: rms(total) = 0.89310E-02 rms(broyden)= 0.89165E-02 rms(prec ) = 0.24304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 2.5577 2.1538 0.9171 1.0995 1.0488 1.0488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.89184008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60599582 PAW double counting = 8775.97515736 -8787.99606828 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1202.16544779 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.20651232 eV energy without entropy = -62.21810889 energy(sigma->0) = -62.21037784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1551902E-02 (-0.1560885E-03) number of electron 76.0000187 magnetization augmentation part 11.1708555 magnetization Broyden mixing: rms(total) = 0.69910E-02 rms(broyden)= 0.69863E-02 rms(prec ) = 0.15424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.8526 2.3408 1.5073 0.9635 0.9635 0.9372 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7617.08020235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60974076 PAW double counting = 8754.66961257 -8766.69557986 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.97732600 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.20806422 eV energy without entropy = -62.21966080 energy(sigma->0) = -62.21192975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.2376958E-02 (-0.1014808E-03) number of electron 76.0000187 magnetization augmentation part 11.1707442 magnetization Broyden mixing: rms(total) = 0.63618E-02 rms(broyden)= 0.63504E-02 rms(prec ) = 0.10085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6112 3.6680 2.4380 1.8598 1.0876 1.0876 0.9505 0.8991 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7617.04864319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60313555 PAW double counting = 8752.30230733 -8764.33303911 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1201.99989242 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21044118 eV energy without entropy = -62.22203776 energy(sigma->0) = -62.21430671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.1813039E-02 (-0.4823329E-04) number of electron 76.0000187 magnetization augmentation part 11.1701353 magnetization Broyden mixing: rms(total) = 0.31834E-02 rms(broyden)= 0.31815E-02 rms(prec ) = 0.57490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6176 4.0910 2.4405 2.1815 1.0826 1.0826 0.9484 0.9484 0.9567 0.8267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7617.04483836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60128751 PAW double counting = 8759.91042649 -8771.94342561 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.00139491 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21225422 eV energy without entropy = -62.22385080 energy(sigma->0) = -62.21611975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1244285E-02 (-0.1266278E-04) number of electron 76.0000187 magnetization augmentation part 11.1704235 magnetization Broyden mixing: rms(total) = 0.16483E-02 rms(broyden)= 0.16475E-02 rms(prec ) = 0.34210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7082 4.9664 2.5806 2.2668 1.2234 1.2234 1.0621 1.0621 0.9234 0.8869 0.8869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.97169116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59600618 PAW double counting = 8768.47364213 -8780.50375152 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.07339479 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21349850 eV energy without entropy = -62.22509508 energy(sigma->0) = -62.21736403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5916864E-03 (-0.3136737E-05) number of electron 76.0000187 magnetization augmentation part 11.1704552 magnetization Broyden mixing: rms(total) = 0.11278E-02 rms(broyden)= 0.11272E-02 rms(prec ) = 0.22264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8564 6.1421 2.9523 2.3369 2.1150 1.0379 1.0379 1.0469 1.0469 0.9415 0.8814 0.8814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.96147102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59441416 PAW double counting = 8769.42462589 -8781.45520271 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.08214718 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21409019 eV energy without entropy = -62.22568677 energy(sigma->0) = -62.21795572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) :-0.5399454E-03 (-0.4043392E-05) number of electron 76.0000187 magnetization augmentation part 11.1705280 magnetization Broyden mixing: rms(total) = 0.72681E-03 rms(broyden)= 0.72654E-03 rms(prec ) = 0.11127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9154 6.8381 3.1394 2.4673 2.2163 1.3705 1.1064 1.1064 0.9182 0.9935 0.9935 0.9174 0.9174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.95201306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59352646 PAW double counting = 8769.53707658 -8781.56770851 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.09120227 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21463014 eV energy without entropy = -62.22622672 energy(sigma->0) = -62.21849566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1762890E-03 (-0.9103157E-06) number of electron 76.0000187 magnetization augmentation part 11.1704438 magnetization Broyden mixing: rms(total) = 0.30256E-03 rms(broyden)= 0.30233E-03 rms(prec ) = 0.48328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9772 7.3011 3.7168 2.6092 2.2331 1.9387 1.1801 1.0635 1.0635 0.9162 0.9334 0.9334 0.9072 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.95638769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59426971 PAW double counting = 8768.24118020 -8780.27253485 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.08702445 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21480643 eV energy without entropy = -62.22640301 energy(sigma->0) = -62.21867195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5766675E-04 (-0.3514836E-06) number of electron 76.0000187 magnetization augmentation part 11.1704604 magnetization Broyden mixing: rms(total) = 0.15729E-03 rms(broyden)= 0.15723E-03 rms(prec ) = 0.24364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0355 7.8559 4.1915 2.6440 2.3516 2.0887 1.2791 1.2791 1.0824 1.0824 0.9121 0.9382 0.9382 0.9270 0.9270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.95083450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59412570 PAW double counting = 8767.70780885 -8779.73904693 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.09260787 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21486409 eV energy without entropy = -62.22646067 energy(sigma->0) = -62.21872962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.2531506E-04 (-0.1342573E-06) number of electron 76.0000187 magnetization augmentation part 11.1704691 magnetization Broyden mixing: rms(total) = 0.89378E-04 rms(broyden)= 0.89266E-04 rms(prec ) = 0.13160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0765 8.1449 4.6100 2.9616 2.5091 2.1366 1.8584 1.1106 1.1106 1.0831 1.0268 0.9038 0.9363 0.9363 0.9101 0.9101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.94893178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59407160 PAW double counting = 8767.60892084 -8779.64008519 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.09455554 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21488941 eV energy without entropy = -62.22648599 energy(sigma->0) = -62.21875493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.1296994E-04 (-0.5370198E-07) number of electron 76.0000187 magnetization augmentation part 11.1704685 magnetization Broyden mixing: rms(total) = 0.48501E-04 rms(broyden)= 0.48489E-04 rms(prec ) = 0.67736E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0662 8.2419 4.8299 3.0769 2.5088 2.3358 1.8387 1.2128 1.2128 1.0583 1.0359 1.0359 0.9125 0.9529 0.9529 0.9269 0.9269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.94811159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59406630 PAW double counting = 8767.64415461 -8779.67528290 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.09541945 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21490238 eV energy without entropy = -62.22649896 energy(sigma->0) = -62.21876790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) :-0.5117207E-05 (-0.2226829E-07) number of electron 76.0000187 magnetization augmentation part 11.1704685 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2000.52159030 -Hartree energ DENC = -7616.94724266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59407017 PAW double counting = 8767.72462319 -8779.75573842 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.09631044 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21490749 eV energy without entropy = -62.22650407 energy(sigma->0) = -62.21877302 -------------------------------------------------------------------------------------------------------- average 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-0.015 0.715 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -120.99653 3313.70852 -1192.19523 138.04438 83.39619 -261.64176 Hartree 1746.61386 5023.71355 846.61569 56.38053 52.41422 -193.01974 E(xc) -407.97944 -408.07169 -408.43270 0.32771 -0.03724 -0.24580 Local -2705.01688 -9436.06141 -744.02156 -170.76814 -120.56571 447.06775 n-local -304.31796 -309.65135 -304.09666 1.60362 5.04750 -0.83032 augment 150.08668 152.64975 150.81386 -2.67434 -2.24301 0.91381 Kinetic 1608.49914 1631.40938 1620.47981 -20.72964 -20.91028 7.37245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0325106 -12.2246086 -10.7581513 2.1841110 -2.8983372 -0.3835990 in kB -20.8803931 -19.5859907 -17.2364661 3.4993332 -4.6436501 -0.6145937 external PRESSURE = -19.2342833 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 ----------------------------------------------------------------------------------------------- 0.319E+02 -.307E+02 -.174E+02 -.331E+02 0.328E+02 0.171E+02 0.130E+01 -.210E+01 0.119E+00 -.180E-04 0.855E-04 0.923E-05 -.527E+01 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-0.314593 0.104289 3.41980 2.41787 6.47697 -0.298800 -0.404788 0.343187 5.42928 6.73533 5.00020 0.075877 -0.075795 0.000995 2.60470 2.66762 4.00136 0.440308 0.177088 -0.080094 3.99352 5.12730 4.19622 0.057936 1.546584 0.216467 5.05720 3.13011 4.90795 -1.300952 0.457511 -0.032144 ----------------------------------------------------------------------------------- total drift: -0.027058 0.007310 0.011723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.2149074940 eV energy without entropy= -62.2265040739 energy(sigma->0) = -62.21877302 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.930 0.484 2.046 2 0.596 0.885 0.493 1.974 3 1.088 1.763 0.031 2.883 4 1.477 3.744 0.006 5.227 5 1.477 3.741 0.006 5.224 6 1.477 3.745 0.007 5.229 7 1.474 3.749 0.005 5.228 8 1.473 3.758 0.006 5.237 9 1.496 3.640 0.013 5.148 10 1.474 3.748 0.006 5.228 11 1.496 3.629 0.006 5.131 12 1.476 3.731 0.005 5.211 -------------------------------------------------- tot 15.64 37.06 1.07 53.77 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 184.166 User time (sec): 183.258 System time (sec): 0.908 Elapsed time (sec): 184.327 Maximum memory used (kb): 912660. Average memory used (kb): N/A Minor page faults: 180870 Major page faults: 0 Voluntary context switches: 2638