vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 04:36:40 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 0.300 0.754 0.542- 6 1.57 5 1.58 4 1.58 3 1.83 2 0.316 0.399 0.509- 8 1.59 10 1.60 7 1.66 11 1.66 3 2.05 3 0.384 0.591 0.531- 9 1.37 1 1.83 2 2.05 4 0.320 0.820 0.400- 1 1.58 5 0.376 0.834 0.654- 1 1.58 6 0.147 0.741 0.576- 1 1.57 7 0.194 0.480 0.587- 2 1.66 8 0.369 0.305 0.626- 2 1.59 9 0.516 0.623 0.517- 3 1.37 10 0.217 0.327 0.405- 2 1.60 11 0.447 0.404 0.408- 2 1.66 12 0.636 0.294 0.495- 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) 0.299970600 0.753535210 0.541630010 0.316064740 0.398989280 0.508895210 0.384225160 0.591340620 0.531474720 0.320349330 0.819676350 0.399613150 0.376132180 0.834116300 0.653902450 0.147440120 0.741262750 0.575537020 0.194354600 0.480186580 0.586510590 0.368929120 0.305077110 0.626055490 0.516487870 0.623488310 0.516540460 0.217263490 0.327415250 0.404741960 0.447212890 0.404147590 0.407810910 0.635973660 0.293516520 0.494558750 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) 0.29997060 0.75353521 0.54163001 0.31606474 0.39898928 0.50889521 0.38422516 0.59134062 0.53147472 0.32034933 0.81967635 0.39961315 0.37613218 0.83411630 0.65390245 0.14744012 0.74126275 0.57553702 0.19435460 0.48018658 0.58651059 0.36892912 0.30507711 0.62605549 0.51648787 0.62348831 0.51654046 0.21726349 0.32741525 0.40474196 0.44721289 0.40414759 0.40781091 0.63597366 0.29351652 0.49455875 position of ions in cartesian coordinates (Angst): 2.99970600 7.53535210 5.41630010 3.16064740 3.98989280 5.08895210 3.84225160 5.91340620 5.31474720 3.20349330 8.19676350 3.99613150 3.76132180 8.34116300 6.53902450 1.47440120 7.41262750 5.75537020 1.94354600 4.80186580 5.86510590 3.68929120 3.05077110 6.26055490 5.16487870 6.23488310 5.16540460 2.17263490 3.27415250 4.04741960 4.47212890 4.04147590 4.07810910 6.35973660 2.93516520 4.94558750 -------------------------------------------------------------------------------------------------------- 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 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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 2283 Maximum index for augmentation-charges 4055 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7909329E+03 (-0.2591704E+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 = 1690.37272834 -Hartree energ DENC = -7193.35538271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02404519 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00388072 eigenvalues EBANDS = -453.92623291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.93290730 eV energy without entropy = 790.92902658 energy(sigma->0) = 790.93161372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6901592E+03 (-0.6719679E+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 = 1690.37272834 -Hartree energ DENC = -7193.35538271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02404519 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00740510 eigenvalues EBANDS = -1144.07411400 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.77374039 eV energy without entropy = 100.78114548 energy(sigma->0) = 100.77620875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 815 total energy-change (2. order) :-0.1619079E+03 (-0.1611922E+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 = 1690.37272834 -Hartree energ DENC = -7193.35538271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02404519 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00147847 eigenvalues EBANDS = -1305.99089373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.13415578 eV energy without entropy = -61.13563425 energy(sigma->0) = -61.13464860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4813213E+01 (-0.4799274E+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 = 1690.37272834 -Hartree energ DENC = -7193.35538271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02404519 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161426 eigenvalues EBANDS = -1310.81424267 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.94736892 eV energy without entropy = -65.95898319 energy(sigma->0) = -65.95124034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8326895E-01 (-0.8314460E-01) number of electron 75.9999722 magnetization augmentation part 12.0903159 magnetization Broyden mixing: rms(total) = 0.20560E+01 rms(broyden)= 0.20519E+01 rms(prec ) = 0.26058E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7193.35538271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02404519 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -1310.89749361 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.03063787 eV energy without entropy = -66.04223412 energy(sigma->0) = -66.03450329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.7279159E+00 (-0.1212230E+02) number of electron 75.9999785 magnetization augmentation part 10.9993929 magnetization Broyden mixing: rms(total) = 0.20535E+01 rms(broyden)= 0.20469E+01 rms(prec ) = 0.26797E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5045 0.5045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7290.52173885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95891562 PAW double counting = 6488.66075320 -6503.61699153 entropy T*S EENTRO = -0.07772213 eigenvalues EBANDS = -1216.81117041 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.30272196 eV energy without entropy = -65.22499983 energy(sigma->0) = -65.27681459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 955 total energy-change (2. order) : 0.5624396E+01 (-0.2117980E+01) number of electron 75.9999737 magnetization augmentation part 11.2758386 magnetization Broyden mixing: rms(total) = 0.10379E+01 rms(broyden)= 0.10302E+01 rms(prec ) = 0.14208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 1.2495 0.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7289.77019849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62920331 PAW double counting = 6954.70140455 -6968.65644080 entropy T*S EENTRO = 0.03107629 eigenvalues EBANDS = -1212.71860252 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67832552 eV energy without entropy = -59.70940181 energy(sigma->0) = -59.68868429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.7494041E+00 (-0.2687224E+01) number of electron 75.9999777 magnetization augmentation part 11.0426659 magnetization Broyden mixing: rms(total) = 0.13632E+01 rms(broyden)= 0.13567E+01 rms(prec ) = 0.19292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6896 1.2610 0.5702 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7295.48722521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23136939 PAW double counting = 7862.59228821 -7875.77486933 entropy T*S EENTRO = -0.12541799 eigenvalues EBANDS = -1208.96910683 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.42772962 eV energy without entropy = -60.30231164 energy(sigma->0) = -60.38592363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) : 0.1500720E+01 (-0.5121214E+00) number of electron 75.9999753 magnetization augmentation part 11.1713042 magnetization Broyden mixing: rms(total) = 0.51202E+00 rms(broyden)= 0.49504E+00 rms(prec ) = 0.60694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 1.8495 1.0343 0.4055 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7297.73684957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28511150 PAW double counting = 8064.72435541 -8077.63619367 entropy T*S EENTRO = 0.02977859 eigenvalues EBANDS = -1205.69844418 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92700979 eV energy without entropy = -58.95678838 energy(sigma->0) = -58.93693599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.3850955E+00 (-0.2357319E+00) number of electron 75.9999737 magnetization augmentation part 11.2751932 magnetization Broyden mixing: rms(total) = 0.79344E+00 rms(broyden)= 0.79130E+00 rms(prec ) = 0.12268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 2.0479 0.8805 0.5873 0.3578 0.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7300.56919500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43287113 PAW double counting = 8637.52611943 -8649.80656804 entropy T*S EENTRO = 0.04423140 eigenvalues EBANDS = -1204.04479634 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.31210529 eV energy without entropy = -59.35633668 energy(sigma->0) = -59.32684908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.3520570E+00 (-0.2746484E+00) number of electron 75.9999769 magnetization augmentation part 11.0897368 magnetization Broyden mixing: rms(total) = 0.63439E+00 rms(broyden)= 0.62774E+00 rms(prec ) = 0.88651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7976 2.0547 0.8758 0.8758 0.5349 0.2220 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7302.38513854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62342291 PAW double counting = 8761.43790363 -8773.67544794 entropy T*S EENTRO = -0.05341560 eigenvalues EBANDS = -1202.01260491 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96004831 eV energy without entropy = -58.90663271 energy(sigma->0) = -58.94224311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1646052E+00 (-0.3859223E+00) number of electron 75.9999740 magnetization augmentation part 11.2490995 magnetization Broyden mixing: rms(total) = 0.74892E+00 rms(broyden)= 0.74435E+00 rms(prec ) = 0.11548E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 2.3929 1.3550 0.8760 0.7592 0.4544 0.2096 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7303.50035337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64558246 PAW double counting = 8778.11581246 -8790.31535904 entropy T*S EENTRO = 0.05993924 eigenvalues EBANDS = -1201.23550738 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12465350 eV energy without entropy = -59.18459274 energy(sigma->0) = -59.14463325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 966 total energy-change (2. order) : 0.1629539E+00 (-0.1826257E+00) number of electron 75.9999768 magnetization augmentation part 11.0866595 magnetization Broyden mixing: rms(total) = 0.56297E+00 rms(broyden)= 0.55819E+00 rms(prec ) = 0.85727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8236 2.4198 1.4526 0.9624 0.5124 0.5124 0.3254 0.2018 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.61805560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75375480 PAW double counting = 8855.71354070 -8867.82185574 entropy T*S EENTRO = -0.10031180 eigenvalues EBANDS = -1199.99400407 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96169957 eV energy without entropy = -58.86138778 energy(sigma->0) = -58.92826231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) : 0.2528435E-01 (-0.4705595E-01) number of electron 75.9999753 magnetization augmentation part 11.1719570 magnetization Broyden mixing: rms(total) = 0.18491E+00 rms(broyden)= 0.18149E+00 rms(prec ) = 0.28416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 2.4639 1.5878 0.9982 0.7310 0.7310 0.4424 0.3074 0.2037 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.87105124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73588078 PAW double counting = 8848.45195270 -8860.55029186 entropy T*S EENTRO = -0.03019991 eigenvalues EBANDS = -1199.77793782 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93641522 eV energy without entropy = -58.90621531 energy(sigma->0) = -58.92634859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1234555E-01 (-0.1875053E-02) number of electron 75.9999755 magnetization augmentation part 11.1611239 magnetization Broyden mixing: rms(total) = 0.55891E-01 rms(broyden)= 0.55567E-01 rms(prec ) = 0.85034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8792 2.4581 1.9585 0.9696 0.7811 0.7811 0.5523 0.5523 0.3320 0.2034 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.66503544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71733157 PAW double counting = 8838.12595505 -8850.20202997 entropy T*S EENTRO = -0.05576447 eigenvalues EBANDS = -1199.97444964 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94876078 eV energy without entropy = -58.89299630 energy(sigma->0) = -58.93017262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 937 total energy-change (2. order) :-0.6265630E-01 (-0.2295652E-01) number of electron 75.9999744 magnetization augmentation part 11.2260030 magnetization Broyden mixing: rms(total) = 0.56441E+00 rms(broyden)= 0.56334E+00 rms(prec ) = 0.87626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8734 2.3244 2.3244 0.9173 0.9173 0.7049 0.7049 0.4931 0.4931 0.3213 0.2034 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.65099498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69359419 PAW double counting = 8807.52281794 -8819.59066173 entropy T*S EENTRO = 0.03865063 eigenvalues EBANDS = -1200.13005527 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.01141708 eV energy without entropy = -59.05006771 energy(sigma->0) = -59.02430063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) : 0.7906008E-01 (-0.9710125E-02) number of electron 75.9999751 magnetization augmentation part 11.1837350 magnetization Broyden mixing: rms(total) = 0.21876E+00 rms(broyden)= 0.21814E+00 rms(prec ) = 0.34041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 2.6291 2.2927 1.0513 0.9815 0.9815 0.7116 0.7116 0.4638 0.4638 0.3295 0.2034 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.42788371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70949407 PAW double counting = 8796.05944559 -8808.12116259 entropy T*S EENTRO = -0.03039633 eigenvalues EBANDS = -1200.22708616 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93235700 eV energy without entropy = -58.90196067 energy(sigma->0) = -58.92222489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.1452366E-01 (-0.5911172E-03) number of electron 75.9999753 magnetization augmentation part 11.1728128 magnetization Broyden mixing: rms(total) = 0.13331E+00 rms(broyden)= 0.13298E+00 rms(prec ) = 0.20676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 3.0274 2.3143 1.5151 0.9376 0.9376 0.7087 0.7087 0.4993 0.4667 0.4667 0.3273 0.2034 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.44361271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70375408 PAW double counting = 8797.93296117 -8809.99198098 entropy T*S EENTRO = -0.04498449 eigenvalues EBANDS = -1200.20824987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94688066 eV energy without entropy = -58.90189618 energy(sigma->0) = -58.93188583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) :-0.5892076E-02 (-0.1653329E-02) number of electron 75.9999756 magnetization augmentation part 11.1547420 magnetization Broyden mixing: rms(total) = 0.24079E-01 rms(broyden)= 0.20893E-01 rms(prec ) = 0.30041E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 3.0510 2.3482 1.8408 0.9372 0.9028 0.9028 0.7081 0.7081 0.4864 0.4864 0.2034 0.2034 0.3265 0.3883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.38681106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70010764 PAW double counting = 8799.28234375 -8811.34074405 entropy T*S EENTRO = -0.06530819 eigenvalues EBANDS = -1200.24759296 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95277274 eV energy without entropy = -58.88746456 energy(sigma->0) = -58.93100335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.6722480E-02 (-0.7862907E-04) number of electron 75.9999756 magnetization augmentation part 11.1582911 magnetization Broyden mixing: rms(total) = 0.16815E-01 rms(broyden)= 0.16712E-01 rms(prec ) = 0.25835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 3.3094 2.4334 2.0246 1.0283 1.0283 0.9961 0.6991 0.6991 0.7004 0.2034 0.2034 0.4647 0.4647 0.3268 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.35901491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69359386 PAW double counting = 8802.45749187 -8814.51967284 entropy T*S EENTRO = -0.06038328 eigenvalues EBANDS = -1200.27674205 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95949522 eV energy without entropy = -58.89911194 energy(sigma->0) = -58.93936746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.1726564E-02 (-0.3983144E-03) number of electron 75.9999757 magnetization augmentation part 11.1498810 magnetization Broyden mixing: rms(total) = 0.54959E-01 rms(broyden)= 0.54742E-01 rms(prec ) = 0.84979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0960 4.3301 2.4038 2.4038 1.6173 0.9416 0.9416 0.9478 0.7170 0.7170 0.2034 0.2034 0.4863 0.4863 0.4403 0.3264 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.30852356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69201272 PAW double counting = 8805.45711237 -8817.52257832 entropy T*S EENTRO = -0.06903673 eigenvalues EBANDS = -1200.31544040 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96122179 eV energy without entropy = -58.89218506 energy(sigma->0) = -58.93820954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6756925E-04 (-0.7879385E-04) number of electron 75.9999757 magnetization augmentation part 11.1532676 magnetization Broyden mixing: rms(total) = 0.23184E-01 rms(broyden)= 0.23145E-01 rms(prec ) = 0.35724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 5.6901 2.4940 2.4940 1.7750 0.9494 0.9494 0.9641 0.9641 0.7187 0.7187 0.2034 0.2034 0.4904 0.4904 0.3265 0.3925 0.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.32652165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69126244 PAW double counting = 8808.74877830 -8820.81804907 entropy T*S EENTRO = -0.06477103 eigenvalues EBANDS = -1200.29708534 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96115422 eV energy without entropy = -58.89638319 energy(sigma->0) = -58.93956387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5070628E-03 (-0.2115115E-04) number of electron 75.9999756 magnetization augmentation part 11.1546549 magnetization Broyden mixing: rms(total) = 0.11412E-01 rms(broyden)= 0.11356E-01 rms(prec ) = 0.17688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 6.1033 2.5559 2.5559 2.0298 1.1147 1.0186 1.0186 0.7203 0.7203 0.8208 0.8208 0.2034 0.2034 0.4872 0.4872 0.3265 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.32996757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69069195 PAW double counting = 8809.61375006 -8821.68385175 entropy T*S EENTRO = -0.06359226 eigenvalues EBANDS = -1200.29392384 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96166128 eV energy without entropy = -58.89806902 energy(sigma->0) = -58.94046386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3465778E-03 (-0.3848664E-04) number of electron 75.9999756 magnetization augmentation part 11.1573954 magnetization Broyden mixing: rms(total) = 0.11418E-01 rms(broyden)= 0.11287E-01 rms(prec ) = 0.17502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 6.4493 2.6998 2.6998 2.1765 1.4803 0.9517 0.9517 0.9138 0.9138 0.7215 0.7215 0.2034 0.2034 0.4902 0.4902 0.3265 0.4530 0.3851 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.33168404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68980085 PAW double counting = 8809.20712699 -8821.27723465 entropy T*S EENTRO = -0.06072991 eigenvalues EBANDS = -1200.29451922 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96200786 eV energy without entropy = -58.90127795 energy(sigma->0) = -58.94176455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1427042E-03 (-0.1224428E-04) number of electron 75.9999756 magnetization augmentation part 11.1560071 magnetization Broyden mixing: rms(total) = 0.12489E-02 rms(broyden)= 0.11537E-02 rms(prec ) = 0.16096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 6.6496 3.0003 2.3386 2.0900 1.7552 1.0485 0.9204 0.9204 0.9305 0.9305 0.7194 0.7194 0.2034 0.2034 0.4876 0.4876 0.3265 0.4458 0.3876 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.32280088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68958668 PAW double counting = 8808.94136848 -8821.01129823 entropy T*S EENTRO = -0.06226565 eigenvalues EBANDS = -1200.30197310 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96215056 eV energy without entropy = -58.89988492 energy(sigma->0) = -58.94139535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.7510521E-04 (-0.3651654E-05) number of electron 75.9999756 magnetization augmentation part 11.1567861 magnetization Broyden mixing: rms(total) = 0.55628E-02 rms(broyden)= 0.55521E-02 rms(prec ) = 0.86183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 7.4500 3.3534 2.4627 2.4627 2.0214 1.0396 1.0396 1.0228 1.0228 0.9267 0.9267 0.7198 0.7198 0.2034 0.2034 0.4881 0.4881 0.3265 0.3879 0.3879 0.4251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.32140078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68930247 PAW double counting = 8808.77528291 -8820.84517956 entropy T*S EENTRO = -0.06151840 eigenvalues EBANDS = -1200.30394444 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96222567 eV energy without entropy = -58.90070726 energy(sigma->0) = -58.94171953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.3030285E-04 (-0.1197269E-05) number of electron 75.9999756 magnetization augmentation part 11.1563071 magnetization Broyden mixing: rms(total) = 0.14119E-02 rms(broyden)= 0.13904E-02 rms(prec ) = 0.21181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 7.6033 3.6151 2.5828 2.5828 1.6445 1.6445 1.2795 0.9968 0.9968 0.9759 0.9270 0.9270 0.7197 0.7197 0.2034 0.2034 0.4882 0.4882 0.3265 0.3878 0.3878 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.32007703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68935840 PAW double counting = 8808.65491648 -8820.72454896 entropy T*S EENTRO = -0.06212620 eigenvalues EBANDS = -1200.30501079 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96225597 eV energy without entropy = -58.90012977 energy(sigma->0) = -58.94154724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1632052E-04 (-0.6220887E-06) number of electron 75.9999756 magnetization augmentation part 11.1559972 magnetization Broyden mixing: rms(total) = 0.12501E-02 rms(broyden)= 0.12313E-02 rms(prec ) = 0.19016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 7.6479 3.9675 2.4231 2.4231 2.1826 2.1826 1.0470 1.0470 0.7198 0.7198 0.9667 0.9471 0.9471 0.8582 0.8582 0.2034 0.2034 0.4882 0.4882 0.3265 0.3878 0.3878 0.4256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = -7304.32190087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68945731 PAW double counting = 8808.59437013 -8820.66392440 entropy T*S EENTRO = -0.06242339 eigenvalues EBANDS = -1200.30308319 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96227229 eV energy without entropy = -58.89984890 energy(sigma->0) = -58.94146449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) :-0.8347238E-05 (-0.7659959E-07) number of electron 75.9999756 magnetization augmentation part 11.1559972 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1690.37272834 -Hartree energ DENC = 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-406.85700 -407.45042 -408.06067 0.22334 0.13081 -0.25921 Local -4481.04806 -7570.49489 -211.80414 332.93534 -404.81835 361.73443 n-local -302.10847 -312.33311 -303.55638 -0.89719 -0.39624 0.90031 augment 147.09282 155.03453 150.92748 -0.49001 0.64071 -0.06720 Kinetic 1588.92421 1649.92034 1623.02716 -6.29148 2.85354 1.41561 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1656530 -11.3285094 -11.2821352 0.0584831 0.2037428 0.0622035 in kB -17.8893562 -18.1502809 -18.0759813 0.0937002 0.3264322 0.0996611 external PRESSURE = -18.0385395 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 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0.159E+01 0.359E+01 -.260E+00 0.477E-01 -.386E-01 -.191E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.99971 7.53535 5.41630 0.017183 0.209550 -0.029928 3.16065 3.98989 5.08895 0.025428 0.016354 0.141477 3.84225 5.91341 5.31475 -0.002362 0.083451 0.103767 3.20349 8.19676 3.99613 0.014116 -0.032656 0.028977 3.76132 8.34116 6.53902 0.009512 -0.080901 -0.027073 1.47440 7.41263 5.75537 -0.053947 0.010331 -0.004432 1.94355 4.80187 5.86511 0.130227 -0.079814 -0.112015 3.68929 3.05077 6.26055 -0.035946 0.107900 -0.084224 5.16488 6.23488 5.16540 0.001398 -0.071046 0.073425 2.17263 3.27415 4.04742 0.146968 -0.093345 0.006033 4.47213 4.04148 4.07811 -0.236107 -0.039843 -0.071439 6.35974 2.93517 4.94559 -0.016470 -0.029982 -0.024569 ----------------------------------------------------------------------------------- total drift: 0.013010 0.007076 0.024641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9622806364 eV energy without entropy= -58.8998903255 energy(sigma->0) = -58.94148387 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.945 0.498 2.071 2 0.592 0.890 0.498 1.980 3 1.054 1.885 0.027 2.966 4 1.477 3.742 0.006 5.225 5 1.477 3.742 0.006 5.226 6 1.478 3.745 0.007 5.229 7 1.477 3.734 0.005 5.216 8 1.475 3.748 0.006 5.229 9 1.499 3.622 0.014 5.135 10 1.474 3.749 0.006 5.229 11 1.483 3.708 0.005 5.196 12 1.500 3.526 0.000 5.027 -------------------------------------------------- tot 15.61 37.04 1.08 53.73 total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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): 199.467 User time (sec): 198.379 System time (sec): 1.088 Elapsed time (sec): 199.701 Maximum memory used (kb): 920856. Average memory used (kb): N/A Minor page faults: 206205 Major page faults: 0 Voluntary context switches: 3588