vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:58:22 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 0.305 0.768 0.544- 6 1.58 4 1.58 5 1.58 3 1.84 2 0.303 0.365 0.503- 8 1.58 10 1.58 11 1.58 7 1.60 3 0.405 0.615 0.556- 9 1.36 1 1.84 4 0.320 0.829 0.399- 1 1.58 5 0.372 0.859 0.655- 1 1.58 6 0.154 0.741 0.579- 1 1.58 7 0.207 0.474 0.570- 2 1.60 8 0.358 0.276 0.620- 2 1.58 9 0.526 0.648 0.503- 3 1.36 10 0.208 0.287 0.403- 2 1.58 11 0.420 0.415 0.409- 2 1.58 12 0.647 0.295 0.505- 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) 0.304943490 0.768391680 0.544356670 0.302654290 0.365386940 0.502880150 0.405179820 0.614744420 0.556257000 0.320289510 0.829284800 0.399127530 0.372278560 0.858948680 0.655331650 0.153680960 0.741052410 0.578942110 0.207160330 0.474291640 0.570152210 0.358295090 0.275722120 0.620103050 0.525707180 0.647756410 0.502517120 0.207666790 0.287376050 0.403459180 0.419909400 0.415028500 0.408689460 0.646638290 0.294768210 0.505454580 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) 0.30494349 0.76839168 0.54435667 0.30265429 0.36538694 0.50288015 0.40517982 0.61474442 0.55625700 0.32028951 0.82928480 0.39912753 0.37227856 0.85894868 0.65533165 0.15368096 0.74105241 0.57894211 0.20716033 0.47429164 0.57015221 0.35829509 0.27572212 0.62010305 0.52570718 0.64775641 0.50251712 0.20766679 0.28737605 0.40345918 0.41990940 0.41502850 0.40868946 0.64663829 0.29476821 0.50545458 position of ions in cartesian coordinates (Angst): 3.04943490 7.68391680 5.44356670 3.02654290 3.65386940 5.02880150 4.05179820 6.14744420 5.56257000 3.20289510 8.29284800 3.99127530 3.72278560 8.58948680 6.55331650 1.53680960 7.41052410 5.78942110 2.07160330 4.74291640 5.70152210 3.58295090 2.75722120 6.20103050 5.25707180 6.47756410 5.02517120 2.07666790 2.87376050 4.03459180 4.19909400 4.15028500 4.08689460 6.46638290 2.94768210 5.05454580 -------------------------------------------------------------------------------------------------------- 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 2268 Maximum index for augmentation-charges 4063 (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) : 0.7864441E+03 (-0.2595104E+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 = 1457.59854822 -Hartree energ DENC = -6958.09504814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.61237027 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00553066 eigenvalues EBANDS = -460.48008333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.44412502 eV energy without entropy = 786.44965568 energy(sigma->0) = 786.44596857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6880223E+03 (-0.6724226E+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 = 1457.59854822 -Hartree energ DENC = -6958.09504814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.61237027 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01782662 eigenvalues EBANDS = -1148.49013211 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 98.42178028 eV energy without entropy = 98.43960690 energy(sigma->0) = 98.42772249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1604961E+03 (-0.1598204E+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 = 1457.59854822 -Hartree energ DENC = -6958.09504814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.61237027 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00218364 eigenvalues EBANDS = -1309.00620709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.07428444 eV energy without entropy = -62.07646808 energy(sigma->0) = -62.07501232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4343473E+01 (-0.4331298E+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 = 1457.59854822 -Hartree energ DENC = -6958.09504814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.61237027 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01168192 eigenvalues EBANDS = -1313.35917793 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.41775700 eV energy without entropy = -66.42943892 energy(sigma->0) = -66.42165097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.9058280E-01 (-0.9039869E-01) number of electron 76.0000058 magnetization augmentation part 12.0778013 magnetization Broyden mixing: rms(total) = 0.20749E+01 rms(broyden)= 0.20709E+01 rms(prec ) = 0.25551E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -6958.09504814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.61237027 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159622 eigenvalues EBANDS = -1313.44967502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.50833979 eV energy without entropy = -66.51993601 energy(sigma->0) = -66.51220520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) : 0.1939409E+01 (-0.9356121E+01) number of electron 76.0000087 magnetization augmentation part 10.9971711 magnetization Broyden mixing: rms(total) = 0.20029E+01 rms(broyden)= 0.19995E+01 rms(prec ) = 0.26719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5260 0.5260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7056.95717186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58261238 PAW double counting = 6554.10202147 -6569.04712239 entropy T*S EENTRO = -0.14726397 eigenvalues EBANDS = -1216.43305803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.56893038 eV energy without entropy = -64.42166641 energy(sigma->0) = -64.51984239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3264845E+01 (-0.3700462E+01) number of electron 76.0000045 magnetization augmentation part 11.2969997 magnetization Broyden mixing: rms(total) = 0.10638E+01 rms(broyden)= 0.10597E+01 rms(prec ) = 0.14499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8496 1.3598 0.3393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7057.20326301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26969932 PAW double counting = 7053.64539621 -7067.60099370 entropy T*S EENTRO = 0.01159670 eigenvalues EBANDS = -1213.75757304 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.30408550 eV energy without entropy = -61.31568220 energy(sigma->0) = -61.30795107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1824119E+01 (-0.1326884E+00) number of electron 76.0000059 magnetization augmentation part 11.1518468 magnetization Broyden mixing: rms(total) = 0.34720E+00 rms(broyden)= 0.34634E+00 rms(prec ) = 0.39274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 1.8923 1.0236 0.3277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7066.45059908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10721997 PAW double counting = 8148.41420358 -8161.60844837 entropy T*S EENTRO = -0.09158791 eigenvalues EBANDS = -1204.18180646 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47996626 eV energy without entropy = -59.38837835 energy(sigma->0) = -59.44943696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.3327704E+00 (-0.3627257E+00) number of electron 76.0000089 magnetization augmentation part 11.0178763 magnetization Broyden mixing: rms(total) = 0.13385E+01 rms(broyden)= 0.13335E+01 rms(prec ) = 0.20049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 1.9017 1.0679 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7068.32001189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36486652 PAW double counting = 8967.40930968 -8979.76502042 entropy T*S EENTRO = -0.10543406 eigenvalues EBANDS = -1203.72749851 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.81273666 eV energy without entropy = -59.70730260 energy(sigma->0) = -59.77759197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.5820359E-01 (-0.1196996E+01) number of electron 76.0000044 magnetization augmentation part 11.2759914 magnetization Broyden mixing: rms(total) = 0.85508E+00 rms(broyden)= 0.84809E+00 rms(prec ) = 0.13433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 2.0976 0.9951 0.6742 0.3019 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7069.77641082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41186450 PAW double counting = 8980.31833000 -8992.64143294 entropy T*S EENTRO = 0.05668180 eigenvalues EBANDS = -1202.57102481 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.87094025 eV energy without entropy = -59.92762206 energy(sigma->0) = -59.88983419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.3923047E+00 (-0.2038661E+00) number of electron 76.0000066 magnetization augmentation part 11.1139390 magnetization Broyden mixing: rms(total) = 0.41133E+00 rms(broyden)= 0.40778E+00 rms(prec ) = 0.60247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 2.1385 1.1689 1.0376 0.3282 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7070.49128791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47688604 PAW double counting = 9075.28979711 -9087.55181803 entropy T*S EENTRO = -0.14374141 eigenvalues EBANDS = -1201.38952336 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47863555 eV energy without entropy = -59.33489414 energy(sigma->0) = -59.43072174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.2223632E+00 (-0.3596847E-01) number of electron 76.0000048 magnetization augmentation part 11.2379890 magnetization Broyden mixing: rms(total) = 0.69015E+00 rms(broyden)= 0.68794E+00 rms(prec ) = 0.10729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 2.4107 1.2689 1.0694 0.3697 0.3697 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7072.08633109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52778837 PAW double counting = 9103.87466262 -9116.09141572 entropy T*S EENTRO = 0.05685071 eigenvalues EBANDS = -1200.31360568 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70099878 eV energy without entropy = -59.75784949 energy(sigma->0) = -59.71994902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) : 0.2418998E+00 (-0.5024254E-02) number of electron 76.0000057 magnetization augmentation part 11.1785826 magnetization Broyden mixing: rms(total) = 0.22135E+00 rms(broyden)= 0.22073E+00 rms(prec ) = 0.35017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 2.4456 1.5850 1.0112 0.5661 0.5661 0.3155 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7072.46419043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60335523 PAW double counting = 9156.97333573 -9169.13334847 entropy T*S EENTRO = -0.06673999 eigenvalues EBANDS = -1199.70256308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45909899 eV energy without entropy = -59.39235901 energy(sigma->0) = -59.43685233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.1758625E-01 (-0.5398337E-03) number of electron 76.0000057 magnetization augmentation part 11.1738092 magnetization Broyden mixing: rms(total) = 0.16373E+00 rms(broyden)= 0.16353E+00 rms(prec ) = 0.25801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 2.4602 2.0212 0.9196 0.7370 0.7370 0.3531 0.3531 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7072.19872714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58027254 PAW double counting = 9128.25128917 -9140.38420091 entropy T*S EENTRO = -0.07841182 eigenvalues EBANDS = -1199.97795910 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47668524 eV energy without entropy = -59.39827342 energy(sigma->0) = -59.45054797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 977 total energy-change (2. order) :-0.6686729E-02 (-0.3133962E-03) number of electron 76.0000059 magnetization augmentation part 11.1700860 magnetization Broyden mixing: rms(total) = 0.11266E+00 rms(broyden)= 0.11251E+00 rms(prec ) = 0.17701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 2.5394 2.1659 1.0062 0.8829 0.8829 0.4304 0.4304 0.2459 0.2459 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.89516495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56336905 PAW double counting = 9102.41440262 -9114.53392543 entropy T*S EENTRO = -0.08828038 eigenvalues EBANDS = -1200.27482489 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48337197 eV energy without entropy = -59.39509159 energy(sigma->0) = -59.45394518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.4904183E-02 (-0.3774961E-03) number of electron 76.0000062 magnetization augmentation part 11.1504876 magnetization Broyden mixing: rms(total) = 0.49094E-01 rms(broyden)= 0.48023E-01 rms(prec ) = 0.74616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 2.6809 1.9222 1.5160 0.9839 0.9839 0.8213 0.2446 0.2446 0.4715 0.3376 0.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.88328675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56773006 PAW double counting = 9097.05364099 -9109.17546213 entropy T*S EENTRO = -0.11309837 eigenvalues EBANDS = -1200.26885197 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48827615 eV energy without entropy = -59.37517779 energy(sigma->0) = -59.45057670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.8875149E-02 (-0.5916489E-03) number of electron 76.0000058 magnetization augmentation part 11.1743462 magnetization Broyden mixing: rms(total) = 0.16836E+00 rms(broyden)= 0.16804E+00 rms(prec ) = 0.26266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 2.7724 1.9698 1.9698 0.9634 0.9634 0.6747 0.6747 0.2446 0.2446 0.4004 0.4004 0.3366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7072.06793051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57255154 PAW double counting = 9105.85263854 -9117.98641367 entropy T*S EENTRO = -0.07828463 eigenvalues EBANDS = -1200.12076459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49715130 eV energy without entropy = -59.41886667 energy(sigma->0) = -59.47105643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.4457336E-02 (-0.3401531E-03) number of electron 76.0000061 magnetization augmentation part 11.1543357 magnetization Broyden mixing: rms(total) = 0.13166E-01 rms(broyden)= 0.10446E-01 rms(prec ) = 0.13525E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 3.4287 2.5713 2.0513 1.0195 1.0195 0.9549 0.9549 0.4803 0.2445 0.2445 0.3830 0.3475 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.91632799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57024828 PAW double counting = 9105.32304003 -9117.45753532 entropy T*S EENTRO = -0.10689937 eigenvalues EBANDS = -1200.23627161 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49269397 eV energy without entropy = -59.38579460 energy(sigma->0) = -59.45706084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) :-0.6690876E-02 (-0.3401011E-03) number of electron 76.0000064 magnetization augmentation part 11.1377821 magnetization Broyden mixing: rms(total) = 0.14738E+00 rms(broyden)= 0.14705E+00 rms(prec ) = 0.22820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 3.8032 2.7388 2.2668 1.5148 0.9869 0.9869 0.7594 0.7594 0.2445 0.2445 0.4186 0.4186 0.3427 0.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.77788190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56305765 PAW double counting = 9105.23936022 -9117.37583709 entropy T*S EENTRO = -0.12577618 eigenvalues EBANDS = -1200.35335956 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49938484 eV energy without entropy = -59.37360867 energy(sigma->0) = -59.45745945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.2225671E-02 (-0.8965451E-03) number of electron 76.0000059 magnetization augmentation part 11.1689483 magnetization Broyden mixing: rms(total) = 0.12010E+00 rms(broyden)= 0.11935E+00 rms(prec ) = 0.18694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 4.4774 2.7186 2.1961 1.7108 0.9797 0.9797 0.8113 0.8113 0.5499 0.2445 0.2445 0.4033 0.4033 0.3346 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.89795833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56270698 PAW double counting = 9109.29482225 -9121.43626770 entropy T*S EENTRO = -0.08703112 eigenvalues EBANDS = -1200.26448326 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49715917 eV energy without entropy = -59.41012805 energy(sigma->0) = -59.46814880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2545709E-03 (-0.2185983E-03) number of electron 76.0000061 magnetization augmentation part 11.1528765 magnetization Broyden mixing: rms(total) = 0.17718E-01 rms(broyden)= 0.16953E-01 rms(prec ) = 0.25618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 4.9229 2.7481 2.3743 1.8194 0.9188 0.9188 0.9776 0.9776 0.6614 0.6614 0.2445 0.2445 0.4109 0.4109 0.3364 0.3503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.82129665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56099494 PAW double counting = 9109.40195189 -9121.54178050 entropy T*S EENTRO = -0.10879052 eigenvalues EBANDS = -1200.31954493 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49741374 eV energy without entropy = -59.38862323 energy(sigma->0) = -59.46115024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.1367281E-02 (-0.2683243E-04) number of electron 76.0000060 magnetization augmentation part 11.1580658 magnetization Broyden mixing: rms(total) = 0.27399E-01 rms(broyden)= 0.27358E-01 rms(prec ) = 0.43109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 5.6007 2.6655 2.6655 2.0753 1.3446 0.9671 0.9671 0.8453 0.8453 0.6509 0.2445 0.2445 0.4069 0.4069 0.3359 0.3602 0.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.84407833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56000627 PAW double counting = 9110.29516036 -9122.43484585 entropy T*S EENTRO = -0.10224819 eigenvalues EBANDS = -1200.30382729 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49878103 eV energy without entropy = -59.39653284 energy(sigma->0) = -59.46469830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.5711199E-04 (-0.5725262E-05) number of electron 76.0000061 magnetization augmentation part 11.1556305 magnetization Broyden mixing: rms(total) = 0.69608E-02 rms(broyden)= 0.68992E-02 rms(prec ) = 0.11001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 5.8904 3.1989 2.6673 2.1597 1.5178 0.8989 0.8989 0.8950 0.8950 0.7724 0.6549 0.2445 0.2445 0.4079 0.4079 0.3356 0.3527 0.3527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.83126241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55979073 PAW double counting = 9109.98124488 -9122.12043511 entropy T*S EENTRO = -0.10541149 eigenvalues EBANDS = -1200.31370252 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49872391 eV energy without entropy = -59.39331242 energy(sigma->0) = -59.46358675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.2815188E-03 (-0.2582844E-05) number of electron 76.0000061 magnetization augmentation part 11.1545979 magnetization Broyden mixing: rms(total) = 0.20103E-02 rms(broyden)= 0.18817E-02 rms(prec ) = 0.27980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 7.0384 3.3971 2.6270 2.3384 1.6520 1.2268 0.9463 0.9463 0.9747 0.8123 0.8123 0.6166 0.2445 0.2445 0.4069 0.4069 0.3360 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.82841108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55955312 PAW double counting = 9109.90208431 -9122.04096132 entropy T*S EENTRO = -0.10671428 eigenvalues EBANDS = -1200.31560818 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49900543 eV energy without entropy = -59.39229115 energy(sigma->0) = -59.46343401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1256552E-03 (-0.1507823E-05) number of electron 76.0000061 magnetization augmentation part 11.1555699 magnetization Broyden mixing: rms(total) = 0.64753E-02 rms(broyden)= 0.64666E-02 rms(prec ) = 0.10069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 7.2703 3.5643 2.7590 2.4200 1.6940 1.2057 0.9414 0.9308 0.9308 0.8488 0.8488 0.6629 0.6629 0.2445 0.2445 0.4072 0.4072 0.3360 0.3498 0.3498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.82934439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55920311 PAW double counting = 9109.79233409 -9121.93111568 entropy T*S EENTRO = -0.10551460 eigenvalues EBANDS = -1200.31574563 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49913109 eV energy without entropy = -59.39361649 energy(sigma->0) = -59.46395955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1764062E-04 (-0.1902222E-05) number of electron 76.0000061 magnetization augmentation part 11.1541157 magnetization Broyden mixing: rms(total) = 0.58856E-02 rms(broyden)= 0.58504E-02 rms(prec ) = 0.91644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 7.4794 3.8708 2.7914 2.3618 1.7134 1.4639 0.9483 0.9483 1.0235 1.0235 0.7970 0.7970 0.6239 0.2445 0.2445 0.4070 0.4070 0.3364 0.3463 0.3517 0.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.82436745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55917181 PAW double counting = 9109.58934310 -9121.72799236 entropy T*S EENTRO = -0.10734402 eigenvalues EBANDS = -1200.31901182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49914873 eV energy without entropy = -59.39180471 energy(sigma->0) = -59.46336739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.1375512E-04 (-0.2374851E-06) number of electron 76.0000061 magnetization augmentation part 11.1544835 magnetization Broyden mixing: rms(total) = 0.27193E-02 rms(broyden)= 0.27186E-02 rms(prec ) = 0.42740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 7.5095 3.9222 2.8481 2.3286 2.0924 1.5461 0.9895 0.9895 1.0436 1.0436 0.8540 0.7981 0.7981 0.6121 0.2445 0.2445 0.4068 0.4068 0.3360 0.3509 0.3509 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.82747776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55918668 PAW double counting = 9109.59815249 -9121.73686562 entropy T*S EENTRO = -0.10688048 eigenvalues EBANDS = -1200.31632981 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49916248 eV energy without entropy = -59.39228200 energy(sigma->0) = -59.46353566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5943283E-05 (-0.6561594E-07) number of electron 76.0000061 magnetization augmentation part 11.1544835 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1457.59854822 -Hartree energ DENC = -7071.82902950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55918494 PAW double counting = 9109.58207352 -9121.72081713 entropy T*S EENTRO = -0.10662709 eigenvalues EBANDS = -1200.31500518 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49916843 eV energy without 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3755861 -8.8306165 -11.2450773 1.4033027 0.4603222 0.1062366 in kB -16.6235288 -14.1482135 -18.0166079 2.2483398 0.7375177 0.1702099 external PRESSURE = -16.2627834 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 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.636 0.941 0.487 2.065 2 0.612 0.951 0.553 2.116 3 1.088 1.812 0.028 2.927 4 1.477 3.742 0.006 5.225 5 1.477 3.740 0.006 5.224 6 1.477 3.743 0.006 5.227 7 1.476 3.750 0.006 5.231 8 1.475 3.748 0.006 5.230 9 1.497 3.626 0.015 5.139 10 1.474 3.754 0.006 5.234 11 1.478 3.743 0.006 5.228 12 1.495 3.550 0.000 5.046 -------------------------------------------------- tot 15.66 37.10 1.13 53.89 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): 201.406 User time (sec): 200.390 System time (sec): 1.016 Elapsed time (sec): 201.494 Maximum memory used (kb): 916232. Average memory used (kb): N/A Minor page faults: 194804 Major page faults: 0 Voluntary context switches: 3141