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 00:44:59 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 0.537- 6 1.57 5 1.58 4 1.58 3 1.80 2 0.317 0.365 0.513- 8 1.56 10 1.57 7 1.60 11 1.67 3 0.390 0.609 0.531- 9 1.37 1 1.80 4 0.318 0.846 0.400- 1 1.58 5 0.385 0.845 0.649- 1 1.58 6 0.157 0.738 0.578- 1 1.57 7 0.214 0.457 0.594- 2 1.60 8 0.363 0.261 0.621- 2 1.56 9 0.517 0.642 0.491- 3 1.37 10 0.234 0.306 0.394- 2 1.57 11 0.443 0.423 0.420- 2 1.67 12 0.583 0.310 0.519- 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) 0.305041370 0.768279780 0.536931390 0.317308860 0.365229880 0.512882780 0.389546670 0.609289070 0.530895930 0.317721540 0.846098640 0.400125130 0.384598400 0.845265850 0.649364590 0.156863900 0.738175100 0.577957590 0.214333450 0.457306090 0.594479110 0.362645050 0.261464290 0.620853840 0.516732750 0.642060890 0.491203030 0.233920970 0.306490340 0.393789090 0.443124160 0.422768480 0.420141230 0.582566600 0.310323380 0.518647060 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) 0.30504137 0.76827978 0.53693139 0.31730886 0.36522988 0.51288278 0.38954667 0.60928907 0.53089593 0.31772154 0.84609864 0.40012513 0.38459840 0.84526585 0.64936459 0.15686390 0.73817510 0.57795759 0.21433345 0.45730609 0.59447911 0.36264505 0.26146429 0.62085384 0.51673275 0.64206089 0.49120303 0.23392097 0.30649034 0.39378909 0.44312416 0.42276848 0.42014123 0.58256660 0.31032338 0.51864706 position of ions in cartesian coordinates (Angst): 3.05041370 7.68279780 5.36931390 3.17308860 3.65229880 5.12882780 3.89546670 6.09289070 5.30895930 3.17721540 8.46098640 4.00125130 3.84598400 8.45265850 6.49364590 1.56863900 7.38175100 5.77957590 2.14333450 4.57306090 5.94479110 3.62645050 2.61464290 6.20853840 5.16732750 6.42060890 4.91203030 2.33920970 3.06490340 3.93789090 4.43124160 4.22768480 4.20141230 5.82566600 3.10323380 5.18647060 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2292 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 : 904 total energy-change (2. order) : 0.8048865E+03 (-0.2580528E+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 = 1768.30939052 -Hartree energ DENC = -7267.99798608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02849056 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00397139 eigenvalues EBANDS = -443.26329290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.88649937 eV energy without entropy = 804.89047076 energy(sigma->0) = 804.88782316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6995081E+03 (-0.6828268E+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 = 1768.30939052 -Hartree energ DENC = -7267.99798608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02849056 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01254831 eigenvalues EBANDS = -1142.76284264 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.37837271 eV energy without entropy = 105.39092102 energy(sigma->0) = 105.38255548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.1661771E+03 (-0.1654167E+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 = 1768.30939052 -Hartree energ DENC = -7267.99798608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02849056 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00154669 eigenvalues EBANDS = -1308.95404516 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.79873481 eV energy without entropy = -60.80028150 energy(sigma->0) = -60.79925037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4483243E+01 (-0.4470870E+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 = 1768.30939052 -Hartree energ DENC = -7267.99798608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02849056 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164953 eigenvalues EBANDS = -1313.44739071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.28197753 eV energy without entropy = -65.29362706 energy(sigma->0) = -65.28586070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8723826E-01 (-0.8710272E-01) number of electron 75.9999999 magnetization augmentation part 12.0998696 magnetization Broyden mixing: rms(total) = 0.20858E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.25673E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7267.99798608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02849056 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1313.53457577 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.36921578 eV energy without entropy = -65.38081211 energy(sigma->0) = -65.37308123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) : 0.1151755E+01 (-0.1009532E+02) number of electron 75.9999989 magnetization augmentation part 10.9780743 magnetization Broyden mixing: rms(total) = 0.21430E+01 rms(broyden)= 0.21355E+01 rms(prec ) = 0.27438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4899 0.4899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7372.21779402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02119742 PAW double counting = 6546.54343775 -6561.55522647 entropy T*S EENTRO = 0.04185874 eigenvalues EBANDS = -1212.09282810 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.21746037 eV energy without entropy = -64.25931910 energy(sigma->0) = -64.23141328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.4584806E+01 (-0.3679436E+01) number of electron 76.0000009 magnetization augmentation part 11.3036578 magnetization Broyden mixing: rms(total) = 0.10298E+01 rms(broyden)= 0.10201E+01 rms(prec ) = 0.13552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 1.3417 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7369.23780923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78180669 PAW double counting = 7030.48536256 -7044.49853442 entropy T*S EENTRO = 0.01162848 eigenvalues EBANDS = -1211.21700321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63265482 eV energy without entropy = -59.64428330 energy(sigma->0) = -59.63653098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2637147E+00 (-0.1105026E+01) number of electron 76.0000001 magnetization augmentation part 11.0046694 magnetization Broyden mixing: rms(total) = 0.11885E+01 rms(broyden)= 0.11829E+01 rms(prec ) = 0.16745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9739 1.5238 1.1183 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7380.36697259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55097433 PAW double counting = 8118.96641800 -8132.22471684 entropy T*S EENTRO = -0.04413173 eigenvalues EBANDS = -1201.29240563 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36894015 eV energy without entropy = -59.32480842 energy(sigma->0) = -59.35422958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.8654943E+00 (-0.3590576E+01) number of electron 76.0000005 magnetization augmentation part 11.3110337 magnetization Broyden mixing: rms(total) = 0.91863E+00 rms(broyden)= 0.90971E+00 rms(prec ) = 0.13408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 1.9155 0.9158 0.5525 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7381.44582298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57535545 PAW double counting = 8638.50079473 -8651.05268844 entropy T*S EENTRO = 0.01172162 eigenvalues EBANDS = -1201.86568915 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23443446 eV energy without entropy = -60.24615608 energy(sigma->0) = -60.23834167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.7469326E+00 (-0.4757341E-01) number of electron 76.0000006 magnetization augmentation part 11.2780449 magnetization Broyden mixing: rms(total) = 0.79014E+00 rms(broyden)= 0.78983E+00 rms(prec ) = 0.11762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 2.1506 1.0086 0.2688 0.6923 0.6923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7385.55033618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83542367 PAW double counting = 8919.37636606 -8931.79280729 entropy T*S EENTRO = 0.01322965 eigenvalues EBANDS = -1197.41127211 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48750190 eV energy without entropy = -59.50073155 energy(sigma->0) = -59.49191179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7486101E+00 (-0.2081727E+00) number of electron 76.0000003 magnetization augmentation part 11.1507376 magnetization Broyden mixing: rms(total) = 0.21982E+00 rms(broyden)= 0.21091E+00 rms(prec ) = 0.28519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 2.1640 1.0223 0.6094 0.6094 0.2596 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.80613436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04504145 PAW double counting = 9085.23399462 -9097.51413205 entropy T*S EENTRO = 0.06450307 eigenvalues EBANDS = -1194.80405885 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73889182 eV energy without entropy = -58.80339489 energy(sigma->0) = -58.76039284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.6161376E-01 (-0.1543137E-01) number of electron 76.0000004 magnetization augmentation part 11.1858025 magnetization Broyden mixing: rms(total) = 0.30205E+00 rms(broyden)= 0.30193E+00 rms(prec ) = 0.46613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 2.1305 1.0753 0.7294 0.7294 0.2695 0.5785 0.5785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.40823619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98656340 PAW double counting = 9088.90613294 -9101.15545204 entropy T*S EENTRO = 0.06794305 eigenvalues EBANDS = -1195.23935105 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80050558 eV energy without entropy = -58.86844863 energy(sigma->0) = -58.82315326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.1533810E-01 (-0.4232594E-01) number of electron 75.9999999 magnetization augmentation part 11.1113158 magnetization Broyden mixing: rms(total) = 0.34870E+00 rms(broyden)= 0.34651E+00 rms(prec ) = 0.51671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7917 2.1268 1.1171 0.7100 0.7100 0.8228 0.2679 0.3817 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7386.64024465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96773679 PAW double counting = 9073.03556963 -9085.24005533 entropy T*S EENTRO = -0.04171945 eigenvalues EBANDS = -1195.90834877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78516748 eV energy without entropy = -58.74344803 energy(sigma->0) = -58.77126099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) : 0.1477226E-01 (-0.1903321E-01) number of electron 76.0000004 magnetization augmentation part 11.1653795 magnetization Broyden mixing: rms(total) = 0.97856E-01 rms(broyden)= 0.95478E-01 rms(prec ) = 0.14135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 2.3192 1.7934 1.0349 0.6805 0.6805 0.4573 0.2715 0.3776 0.3776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7386.65953203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95718182 PAW double counting = 9068.87409965 -9081.05303998 entropy T*S EENTRO = 0.01761693 eigenvalues EBANDS = -1195.94861593 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77039522 eV energy without entropy = -58.78801215 energy(sigma->0) = -58.77626753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.1993745E-01 (-0.8334364E-02) number of electron 76.0000002 magnetization augmentation part 11.1317305 magnetization Broyden mixing: rms(total) = 0.20584E+00 rms(broyden)= 0.20526E+00 rms(prec ) = 0.30744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 2.3994 1.8239 1.0267 0.7244 0.7244 0.6381 0.6381 0.2737 0.3287 0.3287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7386.74290256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96870056 PAW double counting = 9068.47921300 -9080.57947803 entropy T*S EENTRO = -0.02577698 eigenvalues EBANDS = -1195.93198297 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79033267 eV energy without entropy = -58.76455569 energy(sigma->0) = -58.78174034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.4460863E-02 (-0.1328384E-01) number of electron 76.0000004 magnetization augmentation part 11.1781894 magnetization Broyden mixing: rms(total) = 0.16832E+00 rms(broyden)= 0.16686E+00 rms(prec ) = 0.25786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 2.2409 2.2409 0.7583 0.7583 0.8973 0.8973 0.5166 0.5166 0.3774 0.2748 0.3110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.09620926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98008905 PAW double counting = 9067.67724905 -9079.77532368 entropy T*S EENTRO = 0.03269780 eigenvalues EBANDS = -1195.64626909 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78587181 eV energy without entropy = -58.81856961 energy(sigma->0) = -58.79677108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 826 total energy-change (2. order) : 0.1577895E-02 (-0.2171596E-02) number of electron 76.0000004 magnetization augmentation part 11.1604107 magnetization Broyden mixing: rms(total) = 0.64887E-01 rms(broyden)= 0.64634E-01 rms(prec ) = 0.10186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 2.3673 2.2852 1.0173 0.9425 0.9425 0.7559 0.7559 0.5233 0.5233 0.2746 0.3515 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.26958954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98813875 PAW double counting = 9057.66354465 -9069.76601015 entropy T*S EENTRO = 0.02386634 eigenvalues EBANDS = -1195.46613828 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78429391 eV energy without entropy = -58.80816025 energy(sigma->0) = -58.79224936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.6442362E-02 (-0.6415627E-03) number of electron 76.0000004 magnetization augmentation part 11.1701012 magnetization Broyden mixing: rms(total) = 0.12735E+00 rms(broyden)= 0.12730E+00 rms(prec ) = 0.19779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 2.5374 2.2554 1.2664 1.2664 1.1396 0.7512 0.7512 0.8254 0.5096 0.5096 0.2749 0.3712 0.3131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.28208173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98310765 PAW double counting = 9050.83869275 -9062.93818838 entropy T*S EENTRO = 0.03211859 eigenvalues EBANDS = -1195.46627946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79073628 eV energy without entropy = -58.82285486 energy(sigma->0) = -58.80144247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 966 total energy-change (2. order) :-0.6159908E-02 (-0.1486215E-01) number of electron 76.0000002 magnetization augmentation part 11.1227402 magnetization Broyden mixing: rms(total) = 0.20894E+00 rms(broyden)= 0.20766E+00 rms(prec ) = 0.31701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 2.5910 2.1344 2.1344 1.0520 1.0520 0.7563 0.7563 0.7489 0.5657 0.5657 0.4398 0.4030 0.3085 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.41930676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99346867 PAW double counting = 9045.52566491 -9057.63512419 entropy T*S EENTRO = -0.01111531 eigenvalues EBANDS = -1195.29237781 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79689618 eV energy without entropy = -58.78578088 energy(sigma->0) = -58.79319108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7373644E-02 (-0.1060750E-01) number of electron 76.0000003 magnetization augmentation part 11.1620092 magnetization Broyden mixing: rms(total) = 0.81072E-01 rms(broyden)= 0.79552E-01 rms(prec ) = 0.12297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 3.0874 2.3573 1.9709 1.0758 1.0758 1.0310 0.7493 0.7493 0.6354 0.6354 0.4910 0.4910 0.3834 0.2750 0.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.48371243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99119519 PAW double counting = 9048.76296966 -9060.87716128 entropy T*S EENTRO = 0.02573476 eigenvalues EBANDS = -1195.25044276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78952254 eV energy without entropy = -58.81525731 energy(sigma->0) = -58.79810080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4692720E-02 (-0.5714070E-03) number of electron 76.0000003 magnetization augmentation part 11.1534562 magnetization Broyden mixing: rms(total) = 0.13537E-01 rms(broyden)= 0.13412E-01 rms(prec ) = 0.18580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 3.2767 2.2625 1.5822 1.4701 1.4701 1.0343 0.7513 0.7513 0.6113 0.6113 0.5648 0.5075 0.5075 0.3856 0.3092 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.32502143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98242329 PAW double counting = 9044.82996822 -9056.94070410 entropy T*S EENTRO = 0.01305217 eigenvalues EBANDS = -1195.39582771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79421526 eV energy without entropy = -58.80726743 energy(sigma->0) = -58.79856598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9410159E-03 (-0.3738322E-03) number of electron 76.0000003 magnetization augmentation part 11.1462969 magnetization Broyden mixing: rms(total) = 0.44015E-01 rms(broyden)= 0.43836E-01 rms(prec ) = 0.67773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 4.3477 2.4401 1.9984 1.5689 1.5689 0.7512 0.7512 0.9420 0.9420 0.9436 0.5710 0.5710 0.4695 0.4695 0.3823 0.2750 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.26781269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98054748 PAW double counting = 9047.43040881 -9059.53883285 entropy T*S EENTRO = 0.00530441 eigenvalues EBANDS = -1195.44666575 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79515628 eV energy without entropy = -58.80046069 energy(sigma->0) = -58.79692441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.2631179E-03 (-0.1242163E-04) number of electron 76.0000003 magnetization augmentation part 11.1460701 magnetization Broyden mixing: rms(total) = 0.43613E-01 rms(broyden)= 0.43602E-01 rms(prec ) = 0.67355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 5.2925 2.4728 2.0656 1.5666 1.5666 0.7496 0.7496 1.0117 0.9545 0.9545 0.6065 0.6065 0.6502 0.4847 0.4847 0.2750 0.3094 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.24105679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97854733 PAW double counting = 9048.64862535 -9060.75763258 entropy T*S EENTRO = 0.00614216 eigenvalues EBANDS = -1195.47193916 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79541939 eV energy without entropy = -58.80156155 energy(sigma->0) = -58.79746678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.3079409E-03 (-0.2120800E-03) number of electron 76.0000003 magnetization augmentation part 11.1517881 magnetization Broyden mixing: rms(total) = 0.32610E-02 rms(broyden)= 0.18047E-02 rms(prec ) = 0.25912E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 5.6376 2.6373 2.3397 1.5138 1.5138 1.1311 0.7503 0.7503 0.9791 0.8287 0.8287 0.5965 0.5965 0.6448 0.4790 0.4790 0.2750 0.3831 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.24030971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97740916 PAW double counting = 9050.49604955 -9062.60486684 entropy T*S EENTRO = 0.01250092 eigenvalues EBANDS = -1195.47778883 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79511145 eV energy without entropy = -58.80761237 energy(sigma->0) = -58.79927843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 686 total energy-change (2. order) :-0.6933400E-03 (-0.3614625E-05) number of electron 76.0000003 magnetization augmentation part 11.1521854 magnetization Broyden mixing: rms(total) = 0.25551E-02 rms(broyden)= 0.24425E-02 rms(prec ) = 0.35305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 6.4043 2.8436 2.2642 2.0089 1.4825 1.4825 0.7504 0.7504 1.0613 0.9345 0.9345 0.7168 0.5985 0.5985 0.2750 0.3094 0.3832 0.4804 0.4804 0.5765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.24417278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97710040 PAW double counting = 9051.29670939 -9063.40582792 entropy T*S EENTRO = 0.01318791 eigenvalues EBANDS = -1195.47469610 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79580479 eV energy without entropy = -58.80899270 energy(sigma->0) = -58.80020076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.1344621E-03 (-0.3405213E-05) number of electron 76.0000003 magnetization augmentation part 11.1527780 magnetization Broyden mixing: rms(total) = 0.60701E-02 rms(broyden)= 0.60520E-02 rms(prec ) = 0.93189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 6.5789 3.0728 2.2319 2.2319 1.5613 1.5613 1.1396 1.1396 0.7503 0.7503 0.9550 0.9550 0.7958 0.5923 0.5923 0.2750 0.3094 0.3833 0.4803 0.4803 0.5188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.24406104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97691699 PAW double counting = 9050.91793547 -9063.02716557 entropy T*S EENTRO = 0.01357454 eigenvalues EBANDS = -1195.47503395 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79593926 eV energy without entropy = -58.80951379 energy(sigma->0) = -58.80046410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.6525081E-04 (-0.8279917E-06) number of electron 76.0000003 magnetization augmentation part 11.1529272 magnetization Broyden mixing: rms(total) = 0.72813E-02 rms(broyden)= 0.72789E-02 rms(prec ) = 0.11258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 7.0541 3.2364 2.5349 2.5349 1.4995 1.4995 1.2711 1.2711 0.7503 0.7503 0.9473 0.9473 0.8659 0.7593 0.5939 0.5939 0.2750 0.3094 0.3832 0.4802 0.4802 0.5152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.25230774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97723328 PAW double counting = 9050.74830886 -9062.85791004 entropy T*S EENTRO = 0.01376432 eigenvalues EBANDS = -1195.46698749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79600451 eV energy without entropy = -58.80976883 energy(sigma->0) = -58.80059261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2285835E-05 (-0.6350044E-05) number of electron 76.0000003 magnetization augmentation part 11.1529272 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1768.30939052 -Hartree energ DENC = -7387.24513369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97703459 PAW double counting = 9050.35447860 -9062.46373661 entropy T*S EENTRO = 0.01260594 eigenvalues EBANDS = -1195.47314993 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79600679 eV energy without entropy = 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------------------------------------------------------------------------------------- Total -8.4123669 -7.2240839 -10.6416362 0.0527327 0.5684074 1.4418093 in kB -13.4781035 -11.5742634 -17.0497883 0.0844872 0.9106894 2.3100342 external PRESSURE = -14.0340517 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 0.639 0.960 0.506 2.106 2 0.605 0.920 0.523 2.048 3 1.082 1.835 0.027 2.944 4 1.477 3.744 0.006 5.227 5 1.477 3.744 0.006 5.227 6 1.477 3.748 0.007 5.231 7 1.476 3.748 0.006 5.229 8 1.477 3.752 0.007 5.235 9 1.497 3.630 0.014 5.141 10 1.474 3.759 0.006 5.240 11 1.491 3.686 0.006 5.183 12 1.496 3.568 0.001 5.066 -------------------------------------------------- tot 15.67 37.09 1.11 53.88 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 205.425 User time (sec): 204.409 System time (sec): 1.016 Elapsed time (sec): 205.628 Maximum memory used (kb): 917856. Average memory used (kb): N/A Minor page faults: 204080 Major page faults: 0 Voluntary context switches: 4460