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 00:41:24 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 0.306 0.747 0.541- 6 1.57 4 1.58 5 1.58 3 1.77 2 0.307 0.411 0.529- 8 1.59 10 1.60 7 1.60 3 1.81 11 2.15 3 0.368 0.582 0.526- 9 1.45 1 1.77 2 1.81 4 0.321 0.829 0.406- 1 1.58 5 0.387 0.831 0.648- 1 1.58 6 0.155 0.737 0.581- 1 1.57 7 0.175 0.455 0.609- 2 1.60 8 0.369 0.295 0.618- 2 1.59 9 0.502 0.622 0.488- 3 1.45 10 0.255 0.340 0.396- 2 1.60 11 0.486 0.394 0.411- 12 1.51 2 2.15 12 0.594 0.329 0.494- 11 1.51 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) 0.306002530 0.747338310 0.540677170 0.307347150 0.410991560 0.529397200 0.367762210 0.581696330 0.526051010 0.320789910 0.828857260 0.406202140 0.386688800 0.831209440 0.647728860 0.154610060 0.737194480 0.581061160 0.175459660 0.455050080 0.608713460 0.368993840 0.295142810 0.618405310 0.501559110 0.622152020 0.487719260 0.254852160 0.340086280 0.396352180 0.486023370 0.393550810 0.410862280 0.594314960 0.329482420 0.494100720 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) 0.30600253 0.74733831 0.54067717 0.30734715 0.41099156 0.52939720 0.36776221 0.58169633 0.52605101 0.32078991 0.82885726 0.40620214 0.38668880 0.83120944 0.64772886 0.15461006 0.73719448 0.58106116 0.17545966 0.45505008 0.60871346 0.36899384 0.29514281 0.61840531 0.50155911 0.62215202 0.48771926 0.25485216 0.34008628 0.39635218 0.48602337 0.39355081 0.41086228 0.59431496 0.32948242 0.49410072 position of ions in cartesian coordinates (Angst): 3.06002530 7.47338310 5.40677170 3.07347150 4.10991560 5.29397200 3.67762210 5.81696330 5.26051010 3.20789910 8.28857260 4.06202140 3.86688800 8.31209440 6.47728860 1.54610060 7.37194480 5.81061160 1.75459660 4.55050080 6.08713460 3.68993840 2.95142810 6.18405310 5.01559110 6.22152020 4.87719260 2.54852160 3.40086280 3.96352180 4.86023370 3.93550810 4.10862280 5.94314960 3.29482420 4.94100720 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4064 (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 : 896 total energy-change (2. order) : 0.8085691E+03 (-0.2574876E+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 = 1912.56547259 -Hartree energ DENC = -7416.25255001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51479175 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00876147 eigenvalues EBANDS = -436.08123490 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 808.56910955 eV energy without entropy = 808.56034809 energy(sigma->0) = 808.56618907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.7006368E+03 (-0.6825248E+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 = 1912.56547259 -Hartree energ DENC = -7416.25255001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51479175 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00183741 eigenvalues EBANDS = -1136.71108071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.93233969 eV energy without entropy = 107.93050228 energy(sigma->0) = 107.93172722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1672064E+03 (-0.1667206E+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 = 1912.56547259 -Hartree energ DENC = -7416.25255001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51479175 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01401168 eigenvalues EBANDS = -1303.92966735 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.27407268 eV energy without entropy = -59.28808436 energy(sigma->0) = -59.27874324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5007965E+01 (-0.4975203E+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 = 1912.56547259 -Hartree energ DENC = -7416.25255001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51479175 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159608 eigenvalues EBANDS = -1308.93521665 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.28203758 eV energy without entropy = -64.29363366 energy(sigma->0) = -64.28590294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.6429996E-01 (-0.6421250E-01) number of electron 75.9999919 magnetization augmentation part 11.8517174 magnetization Broyden mixing: rms(total) = 0.20341E+01 rms(broyden)= 0.20263E+01 rms(prec ) = 0.23351E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7416.25255001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51479175 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159616 eigenvalues EBANDS = -1308.99951668 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.34633754 eV energy without entropy = -64.35793370 energy(sigma->0) = -64.35020293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.5185434E+01 (-0.1946482E+01) number of electron 75.9999918 magnetization augmentation part 11.2879903 magnetization Broyden mixing: rms(total) = 0.10709E+01 rms(broyden)= 0.10699E+01 rms(prec ) = 0.12141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7500.05792135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23076189 PAW double counting = 6465.22744383 -6479.25887278 entropy T*S EENTRO = -0.00598941 eigenvalues EBANDS = -1223.59430240 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.16090385 eV energy without entropy = -59.15491443 energy(sigma->0) = -59.15890738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.5089665E+00 (-0.1530792E+01) number of electron 75.9999928 magnetization augmentation part 11.0729725 magnetization Broyden mixing: rms(total) = 0.73086E+00 rms(broyden)= 0.72914E+00 rms(prec ) = 0.86096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 1.5783 0.5885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7519.24823890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50060779 PAW double counting = 7523.96477934 -7537.53617604 entropy T*S EENTRO = 0.01521059 eigenvalues EBANDS = -1206.66402956 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66987039 eV energy without entropy = -59.68508098 energy(sigma->0) = -59.67494059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.6208868E+00 (-0.7179328E-01) number of electron 75.9999927 magnetization augmentation part 11.1059856 magnetization Broyden mixing: rms(total) = 0.37788E+00 rms(broyden)= 0.37776E+00 rms(prec ) = 0.46768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 1.9834 0.8363 0.8363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7520.07873117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65952611 PAW double counting = 8313.15711559 -8325.83551626 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -1206.26095038 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04898354 eV energy without entropy = -59.06057973 energy(sigma->0) = -59.05284894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3126606E+00 (-0.6344395E+00) number of electron 75.9999893 magnetization augmentation part 11.4169129 magnetization Broyden mixing: rms(total) = 0.14918E+01 rms(broyden)= 0.14836E+01 rms(prec ) = 0.21322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 1.8961 1.0883 0.4742 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7522.35121527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87455171 PAW double counting = 8824.17494377 -8836.31748488 entropy T*S EENTRO = 0.02307724 eigenvalues EBANDS = -1205.06349313 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36164417 eV energy without entropy = -59.38472141 energy(sigma->0) = -59.36933659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1011 total energy-change (2. order) : 0.5268520E+00 (-0.1617333E+01) number of electron 75.9999927 magnetization augmentation part 11.1194755 magnetization Broyden mixing: rms(total) = 0.25108E+00 rms(broyden)= 0.21756E+00 rms(prec ) = 0.29926E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 2.0995 1.1698 0.8323 0.5104 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7524.11428088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07019754 PAW double counting = 8818.08424969 -8830.28403048 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -1202.90050070 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.83479219 eV energy without entropy = -58.84638845 energy(sigma->0) = -58.83865761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.1647329E+00 (-0.8006162E-02) number of electron 75.9999926 magnetization augmentation part 11.1185937 magnetization Broyden mixing: rms(total) = 0.18522E+00 rms(broyden)= 0.18366E+00 rms(prec ) = 0.25919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 2.5149 1.8521 1.0217 0.6982 0.4321 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7525.46007638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03557236 PAW double counting = 8887.73877518 -8899.88352169 entropy T*S EENTRO = 0.01162006 eigenvalues EBANDS = -1201.73987098 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.99952506 eV energy without entropy = -59.01114512 energy(sigma->0) = -59.00339842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) : 0.1667275E-01 (-0.1079731E-02) number of electron 75.9999927 magnetization augmentation part 11.1137625 magnetization Broyden mixing: rms(total) = 0.16720E+00 rms(broyden)= 0.16714E+00 rms(prec ) = 0.24168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.5025 1.9612 1.0065 0.7447 0.7447 0.4482 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.45015813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14707504 PAW double counting = 8884.28822482 -8896.40179848 entropy T*S EENTRO = 0.01174903 eigenvalues EBANDS = -1199.87592097 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98285232 eV energy without entropy = -58.99460134 energy(sigma->0) = -58.98676866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.3239334E-01 (-0.3951657E-02) number of electron 75.9999926 magnetization augmentation part 11.1221742 magnetization Broyden mixing: rms(total) = 0.12454E+00 rms(broyden)= 0.12452E+00 rms(prec ) = 0.18231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 2.5074 1.9969 0.9866 0.7167 0.7167 0.4822 0.2507 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.29456270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12911191 PAW double counting = 8869.01650434 -8881.10093702 entropy T*S EENTRO = 0.01964304 eigenvalues EBANDS = -1200.01819492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95045898 eV energy without entropy = -58.97010201 energy(sigma->0) = -58.95700665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.3424311E-02 (-0.3901632E-03) number of electron 75.9999926 magnetization augmentation part 11.1221553 magnetization Broyden mixing: rms(total) = 0.11989E+00 rms(broyden)= 0.11989E+00 rms(prec ) = 0.17597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 2.5603 1.9960 0.7283 0.7283 0.9313 0.9313 0.7532 0.4413 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.36040250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12742456 PAW double counting = 8862.68610326 -8874.76829230 entropy T*S EENTRO = 0.02631870 eigenvalues EBANDS = -1199.95616276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94703466 eV energy without entropy = -58.97335337 energy(sigma->0) = -58.95580757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.5108533E-02 (-0.3538963E-03) number of electron 75.9999927 magnetization augmentation part 11.1220663 magnetization Broyden mixing: rms(total) = 0.12303E+00 rms(broyden)= 0.12302E+00 rms(prec ) = 0.18018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 2.4692 1.8226 1.6592 1.6592 1.0918 0.2466 0.9087 0.4356 0.6890 0.6890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.35114997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12151178 PAW double counting = 8862.30393465 -8874.37852284 entropy T*S EENTRO = 0.03964822 eigenvalues EBANDS = -1199.97532435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94192613 eV energy without entropy = -58.98157435 energy(sigma->0) = -58.95514220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) : 0.1349323E-01 (-0.6069211E-02) number of electron 75.9999925 magnetization augmentation part 11.1394325 magnetization Broyden mixing: rms(total) = 0.24087E-01 rms(broyden)= 0.22330E-01 rms(prec ) = 0.33186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.5132 2.5132 2.5841 1.7978 0.9742 0.8530 0.8530 0.7989 0.7989 0.2466 0.4364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.52593883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11305868 PAW double counting = 8861.84714122 -8873.91499220 entropy T*S EENTRO = 0.03639671 eigenvalues EBANDS = -1199.78207486 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92843290 eV energy without entropy = -58.96482961 energy(sigma->0) = -58.94056514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.6932095E-02 (-0.9485484E-03) number of electron 75.9999924 magnetization augmentation part 11.1501750 magnetization Broyden mixing: rms(total) = 0.38096E-01 rms(broyden)= 0.37399E-01 rms(prec ) = 0.53070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 3.4761 2.5252 2.5252 1.3823 1.1520 0.9547 0.9547 0.2466 0.4365 0.7481 0.7481 0.6921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.70626723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10835631 PAW double counting = 8859.50053707 -8871.56212789 entropy T*S EENTRO = 0.02679576 eigenvalues EBANDS = -1199.60063539 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93536499 eV energy without entropy = -58.96216076 energy(sigma->0) = -58.94429691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 831 total energy-change (2. order) :-0.1745194E-02 (-0.1639620E-03) number of electron 75.9999923 magnetization augmentation part 11.1548566 magnetization Broyden mixing: rms(total) = 0.63423E-01 rms(broyden)= 0.63291E-01 rms(prec ) = 0.91273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 2.4052 2.4052 2.1887 1.6195 1.6195 1.1057 1.1057 0.2466 0.4364 0.7971 0.7971 0.7827 0.7827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.89942451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11204813 PAW double counting = 8859.97022736 -8872.03271461 entropy T*S EENTRO = 0.02232595 eigenvalues EBANDS = -1199.40754889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93711019 eV energy without entropy = -58.95943613 energy(sigma->0) = -58.94455217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) : 0.2766039E-02 (-0.1337879E-02) number of electron 75.9999925 magnetization augmentation part 11.1412996 magnetization Broyden mixing: rms(total) = 0.15150E-01 rms(broyden)= 0.13679E-01 rms(prec ) = 0.19767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 2.7772 2.7772 2.0402 1.8308 1.8308 1.2578 0.2466 0.8646 0.8646 0.8557 0.8557 0.7798 0.4363 0.5614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7527.96451371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11662951 PAW double counting = 8857.42749559 -8869.49475446 entropy T*S EENTRO = 0.03501426 eigenvalues EBANDS = -1199.35219172 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93434415 eV energy without entropy = -58.96935841 energy(sigma->0) = -58.94601557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 799 total energy-change (2. order) :-0.2242145E-02 (-0.6784336E-04) number of electron 75.9999924 magnetization augmentation part 11.1436648 magnetization Broyden mixing: rms(total) = 0.18069E-02 rms(broyden)= 0.18022E-02 rms(prec ) = 0.27563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 2.8503 2.8503 2.1636 2.1636 1.5504 1.2676 0.9589 0.9589 0.2466 0.8409 0.8409 0.7444 0.7444 0.4364 0.5247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.04925232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11742330 PAW double counting = 8856.74868281 -8868.81775370 entropy T*S EENTRO = 0.03269531 eigenvalues EBANDS = -1199.26635807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93658629 eV energy without entropy = -58.96928161 energy(sigma->0) = -58.94748473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 721 total energy-change (2. order) :-0.2761477E-03 (-0.4173429E-04) number of electron 75.9999925 magnetization augmentation part 11.1412704 magnetization Broyden mixing: rms(total) = 0.11990E-01 rms(broyden)= 0.11931E-01 rms(prec ) = 0.17115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 3.0569 3.0569 2.1362 1.5863 1.5863 1.7930 1.1411 1.1411 0.2466 0.9335 0.9335 0.8317 0.8317 0.7626 0.4363 0.5422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.15041477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11984175 PAW double counting = 8855.71995001 -8867.79008861 entropy T*S EENTRO = 0.03481232 eigenvalues EBANDS = -1199.16893951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93686244 eV energy without entropy = -58.97167476 energy(sigma->0) = -58.94846655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.5768943E-04 (-0.9972588E-04) number of electron 75.9999924 magnetization augmentation part 11.1446783 magnetization Broyden mixing: rms(total) = 0.88442E-02 rms(broyden)= 0.86796E-02 rms(prec ) = 0.12529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 4.2199 2.3383 2.2800 2.2800 1.6978 1.6978 1.2882 1.2882 0.9614 0.9614 0.2466 0.8205 0.8205 0.8767 0.7774 0.4363 0.5375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.19494276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11883441 PAW double counting = 8856.53459977 -8868.60277215 entropy T*S EENTRO = 0.03135280 eigenvalues EBANDS = -1199.12196859 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93692013 eV energy without entropy = -58.96827293 energy(sigma->0) = -58.94737106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 729 total energy-change (2. order) :-0.1415895E-03 (-0.4959055E-05) number of electron 75.9999924 magnetization augmentation part 11.1453507 magnetization Broyden mixing: rms(total) = 0.11733E-01 rms(broyden)= 0.11718E-01 rms(prec ) = 0.16772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 4.5601 2.4668 2.4668 2.2399 1.6207 1.6207 1.3356 1.1861 1.1861 0.2466 0.9218 0.9218 0.8249 0.8249 0.8588 0.7905 0.4363 0.5371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.20063476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11713124 PAW double counting = 8856.85796379 -8868.92421119 entropy T*S EENTRO = 0.03085788 eigenvalues EBANDS = -1199.11614508 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93706172 eV energy without entropy = -58.96791960 energy(sigma->0) = -58.94734768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) : 0.4786376E-04 (-0.2585441E-04) number of electron 75.9999924 magnetization augmentation part 11.1434950 magnetization Broyden mixing: rms(total) = 0.14896E-02 rms(broyden)= 0.12053E-02 rms(prec ) = 0.16647E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 5.4460 2.8835 2.1346 2.1017 2.1017 1.6489 1.6489 1.5523 0.2466 1.0958 1.0958 0.9206 0.9206 0.8097 0.8097 0.8074 0.8074 0.4363 0.5376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.23611174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11819477 PAW double counting = 8856.86172886 -8868.92908152 entropy T*S EENTRO = 0.03263266 eigenvalues EBANDS = -1199.08235327 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93701386 eV energy without entropy = -58.96964652 energy(sigma->0) = -58.94789141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1074542E-03 (-0.3110174E-05) number of electron 75.9999925 magnetization augmentation part 11.1429906 magnetization Broyden mixing: rms(total) = 0.20331E-02 rms(broyden)= 0.19834E-02 rms(prec ) = 0.28393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 5.9069 2.8786 2.4086 2.4086 2.2084 1.6101 1.6101 1.2521 1.2521 0.2466 0.9221 0.9221 0.4363 0.8130 0.8130 0.8544 0.8544 0.8712 0.7556 0.5383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.24935587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11814436 PAW double counting = 8857.12513656 -8869.19281148 entropy T*S EENTRO = 0.03312525 eigenvalues EBANDS = -1199.06933651 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93712131 eV energy without entropy = -58.97024656 energy(sigma->0) = -58.94816306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.1899694E-04 (-0.1276617E-05) number of electron 75.9999924 magnetization augmentation part 11.1433916 magnetization Broyden mixing: rms(total) = 0.32404E-03 rms(broyden)= 0.29904E-03 rms(prec ) = 0.44068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 6.4708 2.7851 2.7851 2.5508 1.6019 1.6019 1.9150 1.6926 1.6926 0.2466 1.0071 1.0071 0.9333 0.9333 0.4363 0.9714 0.8087 0.8087 0.7817 0.7817 0.5376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.25265206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11788695 PAW double counting = 8857.27046321 -8869.33787581 entropy T*S EENTRO = 0.03274625 eigenvalues EBANDS = -1199.06568522 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93714031 eV energy without entropy = -58.96988656 energy(sigma->0) = -58.94805572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1406283E-04 (-0.1303184E-06) number of electron 75.9999924 magnetization augmentation part 11.1434060 magnetization Broyden mixing: rms(total) = 0.43260E-03 rms(broyden)= 0.43122E-03 rms(prec ) = 0.61024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5657 7.0043 3.6319 2.4450 2.4450 2.2151 1.5991 1.5991 1.6412 1.6412 0.2466 0.4363 0.9498 0.9498 1.0307 1.0307 0.9028 0.9028 0.8044 0.8044 0.8230 0.8055 0.5376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.25785682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11796998 PAW double counting = 8857.22763028 -8869.29494803 entropy T*S EENTRO = 0.03272074 eigenvalues EBANDS = -1199.06064690 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93715437 eV energy without entropy = -58.96987511 energy(sigma->0) = -58.94806128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.6005542E-05 (-0.2331518E-06) number of electron 75.9999924 magnetization augmentation part 11.1434060 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.56547259 -Hartree energ DENC = -7528.26112443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11809506 PAW double counting = 8857.20847706 -8869.27590747 entropy T*S EENTRO = 0.03288052 eigenvalues EBANDS = -1199.05755749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy 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-8.63439 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.1121685 -15.0935156 -10.3251445 -1.3994989 0.0181632 0.1460075 in kB -12.9971324 -24.1824885 -16.5427124 -2.2422454 0.0291006 0.2339299 external PRESSURE = -17.9074444 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 0.624 0.950 0.511 2.084 2 0.607 0.907 0.483 1.997 3 0.995 2.017 0.019 3.031 4 1.475 3.751 0.006 5.232 5 1.475 3.749 0.006 5.230 6 1.475 3.753 0.006 5.235 7 1.475 3.750 0.006 5.230 8 1.475 3.750 0.006 5.232 9 1.494 3.637 0.010 5.141 10 1.476 3.747 0.006 5.228 11 1.510 3.554 0.008 5.072 12 1.513 3.521 0.007 5.041 -------------------------------------------------- tot 15.59 37.09 1.07 53.75 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 204.820 User time (sec): 203.680 System time (sec): 1.140 Elapsed time (sec): 205.291 Maximum memory used (kb): 916536. Average memory used (kb): N/A Minor page faults: 203514 Major page faults: 0 Voluntary context switches: 5162