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 00:37:58 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 0.307 0.761 0.529- 6 1.55 5 1.58 4 1.58 3 1.86 2 0.348 0.340 0.523- 10 1.62 8 1.63 7 1.67 12 1.67 11 1.96 3 0.413 0.608 0.528- 9 1.38 11 1.61 1 1.86 4 0.316 0.848 0.396- 1 1.58 5 0.386 0.835 0.644- 1 1.58 6 0.161 0.733 0.573- 1 1.55 7 0.244 0.452 0.590- 2 1.67 8 0.335 0.228 0.640- 2 1.63 9 0.535 0.658 0.489- 3 1.38 10 0.260 0.295 0.395- 2 1.62 11 0.406 0.493 0.415- 3 1.61 2 1.96 12 0.514 0.322 0.526- 2 1.67 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) 0.307174610 0.761207540 0.528572440 0.348058290 0.339691320 0.522645060 0.412729900 0.607710690 0.528143510 0.315761030 0.847554330 0.396148850 0.385723140 0.835444460 0.643749670 0.161136810 0.733050820 0.573391890 0.244143120 0.452005080 0.589786000 0.334961630 0.228134920 0.640489040 0.534830780 0.657854050 0.488792020 0.259863880 0.295172000 0.394621850 0.405635810 0.493253930 0.414729530 0.514384750 0.321672650 0.526200880 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) 0.30717461 0.76120754 0.52857244 0.34805829 0.33969132 0.52264506 0.41272990 0.60771069 0.52814351 0.31576103 0.84755433 0.39614885 0.38572314 0.83544446 0.64374967 0.16113681 0.73305082 0.57339189 0.24414312 0.45200508 0.58978600 0.33496163 0.22813492 0.64048904 0.53483078 0.65785405 0.48879202 0.25986388 0.29517200 0.39462185 0.40563581 0.49325393 0.41472953 0.51438475 0.32167265 0.52620088 position of ions in cartesian coordinates (Angst): 3.07174610 7.61207540 5.28572440 3.48058290 3.39691320 5.22645060 4.12729900 6.07710690 5.28143510 3.15761030 8.47554330 3.96148850 3.85723140 8.35444460 6.43749670 1.61136810 7.33050820 5.73391890 2.44143120 4.52005080 5.89786000 3.34961630 2.28134920 6.40489040 5.34830780 6.57854050 4.88792020 2.59863880 2.95172000 3.94621850 4.05635810 4.93253930 4.14729530 5.14384750 3.21672650 5.26200880 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2294 Maximum index for augmentation-charges 4053 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7955391E+03 (-0.2592599E+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 = 2043.04295515 -Hartree energ DENC = -7543.76437765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64735550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02153855 eigenvalues EBANDS = -452.22225623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.53908397 eV energy without entropy = 795.51754542 energy(sigma->0) = 795.53190445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6917048E+03 (-0.6738467E+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 = 2043.04295515 -Hartree energ DENC = -7543.76437765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64735550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00162589 eigenvalues EBANDS = -1143.90713225 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.83429530 eV energy without entropy = 103.83266941 energy(sigma->0) = 103.83375334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.1658694E+03 (-0.1654214E+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 = 2043.04295515 -Hartree energ DENC = -7543.76437765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64735550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01214444 eigenvalues EBANDS = -1309.78706864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.03512254 eV energy without entropy = -62.04726699 energy(sigma->0) = -62.03917069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4968022E+01 (-0.4938704E+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 = 2043.04295515 -Hartree energ DENC = -7543.76437765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64735550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159692 eigenvalues EBANDS = -1314.75454290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.00314432 eV energy without entropy = -67.01474125 energy(sigma->0) = -67.00700996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6133613E-01 (-0.6113027E-01) number of electron 75.9999623 magnetization augmentation part 12.0557858 magnetization Broyden mixing: rms(total) = 0.19038E+01 rms(broyden)= 0.18996E+01 rms(prec ) = 0.22284E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7543.76437765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64735550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -1314.81587837 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.06448045 eV energy without entropy = -67.07607671 energy(sigma->0) = -67.06834587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5082006E+01 (-0.1949676E+01) number of electron 75.9999650 magnetization augmentation part 11.1913021 magnetization Broyden mixing: rms(total) = 0.10075E+01 rms(broyden)= 0.10066E+01 rms(prec ) = 0.10707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 1.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7640.41382991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19221461 PAW double counting = 6441.23673702 -6455.94552802 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1216.83912397 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.98247490 eV energy without entropy = -61.99407133 energy(sigma->0) = -61.98634038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.1960422E+00 (-0.1493205E+00) number of electron 75.9999647 magnetization augmentation part 11.1764030 magnetization Broyden mixing: rms(total) = 0.40595E+00 rms(broyden)= 0.40590E+00 rms(prec ) = 0.45334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.0966 1.4856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7648.55458101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86579665 PAW double counting = 7648.48838461 -7661.71899595 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1210.65409230 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.78643268 eV energy without entropy = -61.79802907 energy(sigma->0) = -61.79029814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5744049E-01 (-0.1477523E-01) number of electron 75.9999648 magnetization augmentation part 11.1775108 magnetization Broyden mixing: rms(total) = 0.15742E+00 rms(broyden)= 0.15737E+00 rms(prec ) = 0.18795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.2268 0.9615 1.0565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7653.18530735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22772169 PAW double counting = 8261.75601825 -8274.21367626 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1207.10080383 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.72899220 eV energy without entropy = -61.74058856 energy(sigma->0) = -61.73285765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1467562E-01 (-0.3694182E-02) number of electron 75.9999648 magnetization augmentation part 11.1746518 magnetization Broyden mixing: rms(total) = 0.34988E-01 rms(broyden)= 0.34940E-01 rms(prec ) = 0.64108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 2.3697 1.2009 1.1168 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7656.94629209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52138383 PAW double counting = 8635.29824208 -8647.33587235 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1204.03883335 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71431658 eV energy without entropy = -61.72591295 energy(sigma->0) = -61.71818203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.3730063E-02 (-0.1478702E-02) number of electron 75.9999648 magnetization augmentation part 11.1684104 magnetization Broyden mixing: rms(total) = 0.23192E-01 rms(broyden)= 0.23174E-01 rms(prec ) = 0.43842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 2.4413 1.8342 0.9613 0.9613 0.8519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.38168531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60913687 PAW double counting = 8666.73281540 -8678.71767907 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1202.74022973 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71058651 eV energy without entropy = -61.72218290 energy(sigma->0) = -61.71445198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6598556E-03 (-0.3042413E-03) number of electron 75.9999648 magnetization augmentation part 11.1705803 magnetization Broyden mixing: rms(total) = 0.10027E-01 rms(broyden)= 0.10009E-01 rms(prec ) = 0.27035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.5787 2.1370 1.0859 0.9105 1.0067 1.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.61696371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61183469 PAW double counting = 8636.90670351 -8648.86754412 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.53101238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.70992666 eV energy without entropy = -61.72152308 energy(sigma->0) = -61.71379213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1011 total energy-change (2. order) :-0.1593305E-02 (-0.2002773E-03) number of electron 75.9999648 magnetization augmentation part 11.1706130 magnetization Broyden mixing: rms(total) = 0.71495E-02 rms(broyden)= 0.71434E-02 rms(prec ) = 0.17490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 2.8820 2.3149 1.5568 0.9218 0.9218 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.79798196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61642119 PAW double counting = 8619.87552882 -8631.84232689 entropy T*S EENTRO = 0.01159664 eigenvalues EBANDS = -1202.35021669 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71151996 eV energy without entropy = -61.72311660 energy(sigma->0) = -61.71538551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.3031134E-02 (-0.1231101E-03) number of electron 75.9999648 magnetization augmentation part 11.1704109 magnetization Broyden mixing: rms(total) = 0.65715E-02 rms(broyden)= 0.65589E-02 rms(prec ) = 0.10888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6179 3.7000 2.4656 1.9002 1.0487 1.0487 1.0067 0.8867 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.74734677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60832897 PAW double counting = 8614.25607520 -8626.23263761 entropy T*S EENTRO = 0.01159726 eigenvalues EBANDS = -1202.38602708 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71455110 eV energy without entropy = -61.72614836 energy(sigma->0) = -61.71841685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2229027E-02 (-0.6437084E-04) number of electron 75.9999648 magnetization augmentation part 11.1699328 magnetization Broyden mixing: rms(total) = 0.36952E-02 rms(broyden)= 0.36923E-02 rms(prec ) = 0.63523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5936 4.1591 2.4449 2.0100 1.1275 1.1275 0.9747 0.9136 0.9136 0.6716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.68923188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60309261 PAW double counting = 8620.61497098 -8632.59422348 entropy T*S EENTRO = 0.01159799 eigenvalues EBANDS = -1202.43844529 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71678012 eV energy without entropy = -61.72837812 energy(sigma->0) = -61.72064612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1199793E-02 (-0.1358683E-04) number of electron 75.9999648 magnetization augmentation part 11.1701616 magnetization Broyden mixing: rms(total) = 0.21528E-02 rms(broyden)= 0.21515E-02 rms(prec ) = 0.41912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6824 4.8494 2.5307 2.2269 1.2462 1.2462 1.0221 1.0221 0.9290 0.8755 0.8755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.64424812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59978840 PAW double counting = 8627.11690437 -8639.09401983 entropy T*S EENTRO = 0.01159811 eigenvalues EBANDS = -1202.48346178 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71797992 eV energy without entropy = -61.72957802 energy(sigma->0) = -61.72184595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.8657314E-03 (-0.5928424E-05) number of electron 75.9999648 magnetization augmentation part 11.1701587 magnetization Broyden mixing: rms(total) = 0.11177E-02 rms(broyden)= 0.11160E-02 rms(prec ) = 0.24031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8473 6.2006 2.8748 2.3664 2.1030 1.0747 1.0747 1.0232 1.0232 0.8832 0.8484 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.61892312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59744123 PAW double counting = 8630.21696061 -8642.19509895 entropy T*S EENTRO = 0.01159804 eigenvalues EBANDS = -1202.50628238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71884565 eV energy without entropy = -61.73044369 energy(sigma->0) = -61.72271166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.6208535E-03 (-0.4434790E-05) number of electron 75.9999648 magnetization augmentation part 11.1702884 magnetization Broyden mixing: rms(total) = 0.81928E-03 rms(broyden)= 0.81900E-03 rms(prec ) = 0.12312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8921 6.7089 3.2092 2.3586 2.2796 1.3215 1.0779 1.0779 1.0374 1.0374 0.8692 0.8636 0.8636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.60138559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59596119 PAW double counting = 8631.35151306 -8643.32943857 entropy T*S EENTRO = 0.01159796 eigenvalues EBANDS = -1202.52317349 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71946650 eV energy without entropy = -61.73106447 energy(sigma->0) = -61.72333249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1809898E-03 (-0.8881696E-06) number of electron 75.9999648 magnetization augmentation part 11.1701974 magnetization Broyden mixing: rms(total) = 0.44876E-03 rms(broyden)= 0.44866E-03 rms(prec ) = 0.64734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9890 7.5067 3.6497 2.5787 2.0800 2.0800 1.2291 1.0879 1.0879 0.9770 0.9770 0.8854 0.8587 0.8587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.60663192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59658060 PAW double counting = 8630.10893582 -8642.08744761 entropy T*S EENTRO = 0.01159796 eigenvalues EBANDS = -1202.51814126 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71964749 eV energy without entropy = -61.73124545 energy(sigma->0) = -61.72351348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.7848902E-04 (-0.4342113E-06) number of electron 75.9999648 magnetization augmentation part 11.1702176 magnetization Broyden mixing: rms(total) = 0.16324E-03 rms(broyden)= 0.16315E-03 rms(prec ) = 0.25481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0134 7.7724 4.1148 2.6120 2.2502 2.2502 1.3923 1.0752 1.0752 1.1219 0.9626 0.9626 0.8680 0.8650 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.60243545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59657113 PAW double counting = 8629.45067541 -8641.42877321 entropy T*S EENTRO = 0.01159793 eigenvalues EBANDS = -1202.52282072 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71972598 eV energy without entropy = -61.73132391 energy(sigma->0) = -61.72359196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2430111E-04 (-0.1300100E-06) number of electron 75.9999648 magnetization augmentation part 11.1702180 magnetization Broyden mixing: rms(total) = 0.96801E-04 rms(broyden)= 0.96736E-04 rms(prec ) = 0.14512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0347 8.0143 4.4300 2.8842 2.4411 1.9877 1.7329 1.1533 1.1533 0.8588 0.8588 1.0785 1.0785 0.9900 0.9900 0.8694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.60206134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59658578 PAW double counting = 8629.21100125 -8641.18909223 entropy T*S EENTRO = 0.01159792 eigenvalues EBANDS = -1202.52324060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71975028 eV energy without entropy = -61.73134821 energy(sigma->0) = -61.72361626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.1284891E-04 (-0.5581567E-07) number of electron 75.9999648 magnetization augmentation part 11.1702079 magnetization Broyden mixing: rms(total) = 0.44483E-04 rms(broyden)= 0.44451E-04 rms(prec ) = 0.67430E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0580 8.2425 4.7650 3.0759 2.4396 2.2993 1.8418 1.2730 1.2730 1.1031 1.1031 0.8609 0.8609 0.9882 0.9882 0.9417 0.8720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.60214544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59662858 PAW double counting = 8629.15410740 -8641.13222671 entropy T*S EENTRO = 0.01159793 eigenvalues EBANDS = -1202.52318383 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71976313 eV energy without entropy = -61.73136107 energy(sigma->0) = -61.72362911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.6067201E-05 (-0.2557859E-07) number of electron 75.9999648 magnetization augmentation part 11.1702079 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2043.04295515 -Hartree energ DENC = -7658.60065004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59658748 PAW double counting = 8629.23976221 -8641.21783895 entropy T*S EENTRO = 0.01159793 eigenvalues EBANDS = -1202.52468677 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71976920 eV energy without entropy = -61.73136713 energy(sigma->0) = -61.72363518 -------------------------------------------------------------------------------------------------------- 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 -96.7562 2 -95.6600 3 -77.9047 4 -86.5289 5 -86.4859 6 -86.7261 7 -84.7780 8 -84.2716 9 -87.7083 10 -85.1071 11 -87.3360 12 -84.5411 E-fermi : -7.1876 XC(G=0): -2.1537 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8622 2.00000 2 -31.2869 2.00000 3 -30.8322 2.00000 4 -30.6330 2.00000 5 -30.4583 2.00000 6 -29.3957 2.00000 7 -28.7881 2.00000 8 -28.5999 2.00000 9 -28.0106 2.00000 10 -21.0353 2.00000 11 -15.3760 2.00000 12 -14.6853 2.00000 13 -14.0653 2.00000 14 -13.7565 2.00000 15 -13.0018 2.00000 16 -12.7967 2.00000 17 -12.6430 2.00000 18 -11.8068 2.00000 19 -11.7450 2.00000 20 -11.4857 2.00000 21 -11.4643 2.00000 22 -11.3979 2.00000 23 -11.3601 2.00000 24 -11.0655 2.00000 25 -10.9480 2.00000 26 -10.7615 2.00000 27 -10.6260 2.00000 28 -10.3555 2.00000 29 -10.0900 2.00000 30 -9.9332 2.00000 31 -9.6397 2.00000 32 -9.4889 2.00000 33 -9.3572 2.00000 34 -8.9240 2.00000 35 -8.8286 2.00000 36 -8.4456 2.00000 37 -7.9218 2.00000 38 -7.3546 1.99676 39 -4.9360 -0.00000 40 -1.6587 0.00000 41 -1.1950 0.00000 42 0.0496 0.00000 43 0.7042 0.00000 44 1.1301 0.00000 45 1.3371 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.8633 2.00000 2 -31.2884 2.00000 3 -30.8339 2.00000 4 -30.6342 2.00000 5 -30.4597 2.00000 6 -29.3966 2.00000 7 -28.7897 2.00000 8 -28.6012 2.00000 9 -28.0121 2.00000 10 -21.0357 2.00000 11 -15.3768 2.00000 12 -14.6862 2.00000 13 -14.0663 2.00000 14 -13.7574 2.00000 15 -13.0028 2.00000 16 -12.7977 2.00000 17 -12.6440 2.00000 18 -11.8074 2.00000 19 -11.7463 2.00000 20 -11.4870 2.00000 21 -11.4657 2.00000 22 -11.3992 2.00000 23 -11.3614 2.00000 24 -11.0669 2.00000 25 -10.9495 2.00000 26 -10.7630 2.00000 27 -10.6273 2.00000 28 -10.3571 2.00000 29 -10.0915 2.00000 30 -9.9344 2.00000 31 -9.6408 2.00000 32 -9.4906 2.00000 33 -9.3585 2.00000 34 -8.9255 2.00000 35 -8.8297 2.00000 36 -8.4470 2.00000 37 -7.9234 2.00000 38 -7.3561 2.00018 39 -4.9376 -0.00000 40 -1.6764 0.00000 41 -1.1637 0.00000 42 0.0797 0.00000 43 0.7271 0.00000 44 0.8671 0.00000 45 1.3802 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8633 2.00000 2 -31.2885 2.00000 3 -30.8339 2.00000 4 -30.6339 2.00000 5 -30.4597 2.00000 6 -29.3970 2.00000 7 -28.7894 2.00000 8 -28.6012 2.00000 9 -28.0119 2.00000 10 -21.0357 2.00000 11 -15.3765 2.00000 12 -14.6864 2.00000 13 -14.0668 2.00000 14 -13.7576 2.00000 15 -13.0035 2.00000 16 -12.7989 2.00000 17 -12.6413 2.00000 18 -11.8061 2.00000 19 -11.7441 2.00000 20 -11.4852 2.00000 21 -11.4696 2.00000 22 -11.3965 2.00000 23 -11.3581 2.00000 24 -11.0673 2.00000 25 -10.9580 2.00000 26 -10.7632 2.00000 27 -10.6297 2.00000 28 -10.3566 2.00000 29 -10.0897 2.00000 30 -9.9347 2.00000 31 -9.6406 2.00000 32 -9.4901 2.00000 33 -9.3587 2.00000 34 -8.9244 2.00000 35 -8.8296 2.00000 36 -8.4464 2.00000 37 -7.9233 2.00000 38 -7.3568 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-2.228 0.149 0.006 0.801 ------------------------ 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 -61.27921 3308.61113 -1204.29387 142.83996 -49.80360 -221.22325 Hartree 1780.57473 5013.98010 864.04117 66.26427 -23.81072 -166.25279 E(xc) -407.84827 -407.91720 -408.39626 0.30617 -0.11063 -0.27070 Local -2792.89264 -9419.93564 -755.86228 -190.81671 86.18015 379.19752 n-local -304.05486 -309.81989 -306.67627 0.99260 4.21782 -0.21286 augment 149.45488 152.63828 151.58396 -1.88172 -1.75730 0.97166 Kinetic 1603.11938 1630.86432 1626.93887 -13.70051 -16.73410 6.99241 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.8473521 -11.5002576 -12.5860481 4.0040670 -1.8183649 -0.7979961 in kB -20.5837362 -18.4254520 -20.1650809 6.4152253 -2.9133430 -1.2785312 external PRESSURE = -19.7247564 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 ----------------------------------------------------------------------------------------------- 0.436E+02 -.319E+02 0.139E+02 -.442E+02 0.343E+02 -.131E+02 0.124E+01 -.208E+01 -.132E+01 0.993E-04 0.803E-04 0.111E-03 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1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.632 0.939 0.494 2.065 2 0.585 0.847 0.455 1.887 3 1.083 1.784 0.033 2.900 4 1.477 3.740 0.006 5.223 5 1.477 3.742 0.006 5.226 6 1.478 3.750 0.007 5.234 7 1.474 3.737 0.005 5.216 8 1.473 3.746 0.005 5.225 9 1.496 3.647 0.014 5.156 10 1.475 3.740 0.005 5.220 11 1.497 3.635 0.006 5.138 12 1.476 3.726 0.005 5.207 -------------------------------------------------- tot 15.62 37.03 1.04 53.70 total amount of memory used by VASP MPI-rank0 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 185.897 User time (sec): 185.037 System time (sec): 0.860 Elapsed time (sec): 186.073 Maximum memory used (kb): 908732. Average memory used (kb): N/A Minor page faults: 166685 Major page faults: 0 Voluntary context switches: 3498