vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:23:50 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.307 0.769 0.541- 6 1.56 4 1.58 5 1.58 3 1.85 2 0.331 0.350 0.507- 8 1.59 10 1.60 11 1.62 7 1.62 3 0.420 0.624 0.557- 9 1.35 1 1.85 4 0.318 0.834 0.397- 1 1.58 5 0.372 0.859 0.654- 1 1.58 6 0.158 0.737 0.575- 1 1.56 7 0.228 0.457 0.573- 2 1.62 8 0.355 0.255 0.631- 2 1.59 9 0.534 0.665 0.496- 3 1.35 10 0.240 0.270 0.403- 2 1.60 11 0.409 0.454 0.410- 2 1.62 12 0.553 0.299 0.503- 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) 0.306967090 0.769179630 0.540914240 0.330528220 0.349835300 0.506850110 0.420364770 0.624306000 0.556516430 0.317894790 0.833710460 0.397299000 0.371620650 0.858937480 0.654060270 0.157726380 0.737103380 0.575368550 0.228342500 0.456880950 0.573371850 0.355065890 0.254952060 0.631454050 0.534437380 0.664557630 0.495858470 0.239873500 0.270181540 0.402556030 0.408630680 0.453734420 0.409856580 0.552951870 0.299372940 0.503165170 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) 0.30696709 0.76917963 0.54091424 0.33052822 0.34983530 0.50685011 0.42036477 0.62430600 0.55651643 0.31789479 0.83371046 0.39729900 0.37162065 0.85893748 0.65406027 0.15772638 0.73710338 0.57536855 0.22834250 0.45688095 0.57337185 0.35506589 0.25495206 0.63145405 0.53443738 0.66455763 0.49585847 0.23987350 0.27018154 0.40255603 0.40863068 0.45373442 0.40985658 0.55295187 0.29937294 0.50316517 position of ions in cartesian coordinates (Angst): 3.06967090 7.69179630 5.40914240 3.30528220 3.49835300 5.06850110 4.20364770 6.24306000 5.56516430 3.17894790 8.33710460 3.97299000 3.71620650 8.58937480 6.54060270 1.57726380 7.37103380 5.75368550 2.28342500 4.56880950 5.73371850 3.55065890 2.54952060 6.31454050 5.34437380 6.64557630 4.95858470 2.39873500 2.70181540 4.02556030 4.08630680 4.53734420 4.09856580 5.52951870 2.99372940 5.03165170 -------------------------------------------------------------------------------------------------------- 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 2278 Maximum index for augmentation-charges 4048 (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) : 0.7905130E+03 (-0.2594230E+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 = 1741.70563695 -Hartree energ DENC = -7242.83705860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90796596 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00766727 eigenvalues EBANDS = -456.06969889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.51304681 eV energy without entropy = 790.52071408 energy(sigma->0) = 790.51560257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.6879403E+03 (-0.6708445E+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 = 1741.70563695 -Hartree energ DENC = -7242.83705860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90796596 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00455725 eigenvalues EBANDS = -1144.02223319 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.57273703 eV energy without entropy = 102.56817977 energy(sigma->0) = 102.57121794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.1645966E+03 (-0.1641058E+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 = 1741.70563695 -Hartree energ DENC = -7242.83705860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90796596 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01035562 eigenvalues EBANDS = -1308.62458892 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.02382033 eV energy without entropy = -62.03417596 energy(sigma->0) = -62.02727221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4400487E+01 (-0.4373207E+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 = 1741.70563695 -Hartree energ DENC = -7242.83705860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90796596 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162129 eigenvalues EBANDS = -1313.02634189 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.42430764 eV energy without entropy = -66.43592892 energy(sigma->0) = -66.42818140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.8304961E-01 (-0.8293210E-01) number of electron 75.9999895 magnetization augmentation part 12.0803643 magnetization Broyden mixing: rms(total) = 0.20266E+01 rms(broyden)= 0.20231E+01 rms(prec ) = 0.24538E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7242.83705860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90796596 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1313.10936651 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.50735724 eV energy without entropy = -66.51895355 energy(sigma->0) = -66.51122268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.3881183E+01 (-0.5987146E+01) number of electron 75.9999869 magnetization augmentation part 10.9848993 magnetization Broyden mixing: rms(total) = 0.21641E+01 rms(broyden)= 0.21565E+01 rms(prec ) = 0.28545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4725 0.4725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7344.23470550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73473066 PAW double counting = 6508.66851357 -6523.58891146 entropy T*S EENTRO = -0.00425887 eigenvalues EBANDS = -1211.63968379 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.62617466 eV energy without entropy = -62.62191579 energy(sigma->0) = -62.62475504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.8981594E+00 (-0.7921155E+01) number of electron 75.9999894 magnetization augmentation part 11.3009138 magnetization Broyden mixing: rms(total) = 0.10475E+01 rms(broyden)= 0.10370E+01 rms(prec ) = 0.13476E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8204 1.3233 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7342.88831758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58355955 PAW double counting = 6928.26063202 -6942.27258035 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1212.86104616 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.72801528 eV energy without entropy = -61.73961179 energy(sigma->0) = -61.73188078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 942 total energy-change (2. order) : 0.1188776E+01 (-0.1069794E+00) number of electron 75.9999897 magnetization augmentation part 11.2172722 magnetization Broyden mixing: rms(total) = 0.65545E+00 rms(broyden)= 0.65473E+00 rms(prec ) = 0.93028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 0.3396 1.0102 2.0009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7353.98848680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32316063 PAW double counting = 7975.48843836 -7988.71741942 entropy T*S EENTRO = 0.01159678 eigenvalues EBANDS = -1202.09466985 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.53923956 eV energy without entropy = -60.55083634 energy(sigma->0) = -60.54310515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1756244E+00 (-0.1011802E+01) number of electron 75.9999864 magnetization augmentation part 11.0104615 magnetization Broyden mixing: rms(total) = 0.15547E+01 rms(broyden)= 0.15473E+01 rms(prec ) = 0.22729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 1.9708 1.0158 0.3349 0.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7357.80101167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74710770 PAW double counting = 8851.80719370 -8864.08669756 entropy T*S EENTRO = -0.08636884 eigenvalues EBANDS = -1199.38197921 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.36361515 eV energy without entropy = -60.27724631 energy(sigma->0) = -60.33482554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.8021658E+00 (-0.2992468E+00) number of electron 75.9999897 magnetization augmentation part 11.1572988 magnetization Broyden mixing: rms(total) = 0.18839E+00 rms(broyden)= 0.15537E+00 rms(prec ) = 0.20050E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8585 1.9750 1.1236 0.7154 0.3312 0.1474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7357.96261040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78886247 PAW double counting = 8820.91855967 -8833.21435163 entropy T*S EENTRO = -0.01146305 eigenvalues EBANDS = -1198.51858713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56144934 eV energy without entropy = -59.54998629 energy(sigma->0) = -59.55762832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) :-0.1250797E+00 (-0.1527309E-01) number of electron 75.9999899 magnetization augmentation part 11.1826890 magnetization Broyden mixing: rms(total) = 0.21950E+00 rms(broyden)= 0.21691E+00 rms(prec ) = 0.35364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9794 2.0279 1.6878 1.0689 0.6164 0.3323 0.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7358.20610536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73790628 PAW double counting = 8876.89697944 -8889.07497584 entropy T*S EENTRO = 0.01184407 eigenvalues EBANDS = -1198.49031838 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68652906 eV energy without entropy = -59.69837313 energy(sigma->0) = -59.69047708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1453453E-01 (-0.4285385E-02) number of electron 75.9999896 magnetization augmentation part 11.1652058 magnetization Broyden mixing: rms(total) = 0.12267E+00 rms(broyden)= 0.12208E+00 rms(prec ) = 0.17330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 1.9075 1.6884 0.9208 0.9208 0.5419 0.3336 0.1432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.25943433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81126583 PAW double counting = 8908.59475948 -8920.69140621 entropy T*S EENTRO = -0.02014106 eigenvalues EBANDS = -1197.54517899 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67199453 eV energy without entropy = -59.65185347 energy(sigma->0) = -59.66528084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.3030546E-01 (-0.4438523E-02) number of electron 75.9999900 magnetization augmentation part 11.1983485 magnetization Broyden mixing: rms(total) = 0.34748E+00 rms(broyden)= 0.34677E+00 rms(prec ) = 0.53326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 2.3686 1.8616 1.0800 0.8249 0.8249 0.5014 0.3341 0.1432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.31233876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80821609 PAW double counting = 8897.55200707 -8909.64891908 entropy T*S EENTRO = 0.03885489 eigenvalues EBANDS = -1197.57826094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70229999 eV energy without entropy = -59.74115488 energy(sigma->0) = -59.71525162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.2506222E-02 (-0.4897096E-01) number of electron 75.9999885 magnetization augmentation part 11.0937920 magnetization Broyden mixing: rms(total) = 0.56361E+00 rms(broyden)= 0.55923E+00 rms(prec ) = 0.82191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 2.3331 1.9038 1.0839 0.9235 0.9235 0.5420 0.3334 0.1431 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.89214756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86633414 PAW double counting = 8906.23034501 -8918.30862675 entropy T*S EENTRO = -0.09993088 eigenvalues EBANDS = -1196.93390846 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69979377 eV energy without entropy = -59.59986289 energy(sigma->0) = -59.66648347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) : 0.5551217E-01 (-0.2849607E-01) number of electron 75.9999896 magnetization augmentation part 11.1651842 magnetization Broyden mixing: rms(total) = 0.10663E+00 rms(broyden)= 0.99003E-01 rms(prec ) = 0.15049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 2.2904 2.2530 1.1224 1.1224 1.0601 0.6806 0.5398 0.3327 0.1433 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.87698374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86620866 PAW double counting = 8894.32540183 -8906.41153829 entropy T*S EENTRO = -0.02168039 eigenvalues EBANDS = -1196.96383040 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64428160 eV energy without entropy = -59.62260121 energy(sigma->0) = -59.63705480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) :-0.4405011E-01 (-0.1515527E-02) number of electron 75.9999898 magnetization augmentation part 11.1829036 magnetization Broyden mixing: rms(total) = 0.22858E+00 rms(broyden)= 0.22779E+00 rms(prec ) = 0.34516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0381 2.5346 2.4260 1.5033 1.0396 1.0396 1.0005 0.6792 0.5172 0.3328 0.1433 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.72826633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83438298 PAW double counting = 8885.09732072 -8897.17585858 entropy T*S EENTRO = 0.00455938 eigenvalues EBANDS = -1197.15861062 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68833171 eV energy without entropy = -59.69289109 energy(sigma->0) = -59.68985151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) : 0.1321907E-01 (-0.8561412E-03) number of electron 75.9999896 magnetization augmentation part 11.1675626 magnetization Broyden mixing: rms(total) = 0.99404E-01 rms(broyden)= 0.99195E-01 rms(prec ) = 0.14960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0471 2.8917 2.1566 1.5046 1.2682 1.2682 0.8363 0.8363 0.6101 0.5140 0.3327 0.1433 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.69235173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83747180 PAW double counting = 8884.73196159 -8896.81288864 entropy T*S EENTRO = -0.02544116 eigenvalues EBANDS = -1197.15200523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67511265 eV energy without entropy = -59.64967149 energy(sigma->0) = -59.66663226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.5674471E-02 (-0.8172167E-03) number of electron 75.9999893 magnetization augmentation part 11.1514297 magnetization Broyden mixing: rms(total) = 0.48587E-01 rms(broyden)= 0.46899E-01 rms(prec ) = 0.71183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1458 3.0829 2.2946 2.2946 1.8312 1.1042 0.7634 0.7634 0.8521 0.7136 0.5165 0.3328 0.1433 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.59433161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83153363 PAW double counting = 8886.50217609 -8898.57880661 entropy T*S EENTRO = -0.05402613 eigenvalues EBANDS = -1197.22547322 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68078712 eV energy without entropy = -59.62676099 energy(sigma->0) = -59.66277841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.8248950E-02 (-0.2854346E-03) number of electron 75.9999892 magnetization augmentation part 11.1430319 magnetization Broyden mixing: rms(total) = 0.12771E+00 rms(broyden)= 0.12736E+00 rms(prec ) = 0.19195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.8970 2.8330 2.8330 1.7704 1.2490 0.8843 0.8843 0.9475 0.7243 0.5223 0.3328 0.1433 0.4402 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.46456387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82336993 PAW double counting = 8888.98615426 -8901.05878710 entropy T*S EENTRO = -0.06756974 eigenvalues EBANDS = -1197.34578028 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68903607 eV energy without entropy = -59.62146633 energy(sigma->0) = -59.66651282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.4914141E-02 (-0.9265354E-03) number of electron 75.9999895 magnetization augmentation part 11.1599349 magnetization Broyden mixing: rms(total) = 0.22968E-01 rms(broyden)= 0.20751E-01 rms(prec ) = 0.31682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1677 4.2496 2.4748 2.2301 1.4187 1.4187 0.8357 0.8357 0.9445 0.7431 0.7431 0.5295 0.3328 0.1433 0.4125 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.39105933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81888191 PAW double counting = 8889.43992028 -8901.51507928 entropy T*S EENTRO = -0.04239408 eigenvalues EBANDS = -1197.43253216 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68412193 eV energy without entropy = -59.64172785 energy(sigma->0) = -59.66999057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4460732E-02 (-0.9401457E-04) number of electron 75.9999895 magnetization augmentation part 11.1644275 magnetization Broyden mixing: rms(total) = 0.61624E-01 rms(broyden)= 0.61389E-01 rms(prec ) = 0.92369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 4.7346 2.7280 2.1696 1.3492 1.3492 0.9182 0.9182 1.0474 1.0474 0.8377 0.7232 0.5247 0.3328 0.1433 0.4101 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.39788285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81658251 PAW double counting = 8889.15215592 -8901.22918694 entropy T*S EENTRO = -0.03495794 eigenvalues EBANDS = -1197.43343410 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68858266 eV energy without entropy = -59.65362472 energy(sigma->0) = -59.67693001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.1138700E-02 (-0.7767273E-04) number of electron 75.9999894 magnetization augmentation part 11.1595322 magnetization Broyden mixing: rms(total) = 0.21444E-01 rms(broyden)= 0.21343E-01 rms(prec ) = 0.31555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 5.2700 2.6825 2.0551 2.0551 1.4199 1.4199 0.8924 0.8924 0.9722 0.8281 0.8281 0.7190 0.5239 0.3328 0.1433 0.2029 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.40034467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81769926 PAW double counting = 8890.30499958 -8902.38247402 entropy T*S EENTRO = -0.04271082 eigenvalues EBANDS = -1197.42275403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68744396 eV energy without entropy = -59.64473314 energy(sigma->0) = -59.67320702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.1076102E-02 (-0.7954691E-04) number of electron 75.9999894 magnetization augmentation part 11.1547154 magnetization Broyden mixing: rms(total) = 0.22547E-01 rms(broyden)= 0.22213E-01 rms(prec ) = 0.33600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 6.3425 2.8260 2.5264 2.2216 1.2675 1.2675 0.9547 0.9547 0.9848 0.9848 0.9569 0.7529 0.7529 0.5245 0.3328 0.1433 0.2029 0.4060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.38580025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81711056 PAW double counting = 8890.53092750 -8902.60758272 entropy T*S EENTRO = -0.05032864 eigenvalues EBANDS = -1197.43098726 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68852006 eV energy without entropy = -59.63819143 energy(sigma->0) = -59.67174385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3390929E-03 (-0.1124637E-04) number of electron 75.9999894 magnetization augmentation part 11.1563965 magnetization Broyden mixing: rms(total) = 0.75293E-02 rms(broyden)= 0.75171E-02 rms(prec ) = 0.11327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 6.8853 3.3806 2.4873 2.0092 1.7259 0.9897 0.9897 1.1371 1.1371 1.0772 0.8612 0.8612 0.7464 0.7464 0.1433 0.3328 0.5243 0.2029 0.4060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.38329167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81669580 PAW double counting = 8890.14660709 -8902.22378020 entropy T*S EENTRO = -0.04754213 eigenvalues EBANDS = -1197.43568877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68885916 eV energy without entropy = -59.64131702 energy(sigma->0) = -59.67301178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.1079367E-03 (-0.4289742E-05) number of electron 75.9999894 magnetization augmentation part 11.1574974 magnetization Broyden mixing: rms(total) = 0.26767E-02 rms(broyden)= 0.25305E-02 rms(prec ) = 0.37783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 7.3983 3.5482 2.5406 2.0296 2.0296 0.9848 0.9848 1.1394 1.1394 1.2064 1.2064 0.8702 0.8702 0.7403 0.7403 0.1433 0.3328 0.5244 0.2029 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.38616038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81673926 PAW double counting = 8890.22589759 -8902.30351278 entropy T*S EENTRO = -0.04568187 eigenvalues EBANDS = -1197.43438964 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68896709 eV energy without entropy = -59.64328522 energy(sigma->0) = -59.67373980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.5589261E-04 (-0.3430794E-06) number of electron 75.9999894 magnetization augmentation part 11.1573576 magnetization Broyden mixing: rms(total) = 0.15115E-02 rms(broyden)= 0.15073E-02 rms(prec ) = 0.22647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 7.5153 4.2443 2.7541 2.2232 2.2232 1.3128 1.3128 0.9922 0.9922 1.0220 1.0220 1.0353 0.8874 0.8874 0.7881 0.7477 0.1433 0.3328 0.5244 0.2029 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.38807833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81689106 PAW double counting = 8890.22611044 -8902.30389411 entropy T*S EENTRO = -0.04585262 eigenvalues EBANDS = -1197.43234016 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68902299 eV energy without entropy = -59.64317037 energy(sigma->0) = -59.67373878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1716877E-04 (-0.1558160E-06) number of electron 75.9999894 magnetization augmentation part 11.1571964 magnetization Broyden mixing: rms(total) = 0.24690E-03 rms(broyden)= 0.22650E-03 rms(prec ) = 0.29493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 7.8610 4.1571 2.7876 2.5098 2.0493 0.9932 0.9932 1.3097 1.1017 1.1017 1.1808 1.1808 0.9672 0.9672 0.7822 0.7822 0.7375 0.1433 0.3328 0.5244 0.2029 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.38771576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81691069 PAW double counting = 8890.18855283 -8902.26636905 entropy T*S EENTRO = -0.04609544 eigenvalues EBANDS = -1197.43246416 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68904015 eV energy without entropy = -59.64294471 energy(sigma->0) = -59.67367501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.7218674E-05 (-0.2786230E-07) number of electron 75.9999894 magnetization augmentation part 11.1571964 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.70563695 -Hartree energ DENC = -7359.38590514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81680845 PAW double counting = 8890.14679536 -8902.22457854 entropy T*S EENTRO = -0.04611451 eigenvalues EBANDS = -1197.43419373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68904737 eV energy without 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.6854929 -9.3855274 -10.2400176 1.5342704 -0.5610052 -0.6854187 in kB -20.3244091 -15.0372792 -16.4063241 2.4581733 -0.8988299 -1.0981623 external PRESSURE = -17.2560041 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.636 0.946 0.493 2.076 2 0.596 0.898 0.508 2.002 3 1.099 1.778 0.029 2.905 4 1.477 3.742 0.006 5.225 5 1.478 3.738 0.006 5.222 6 1.477 3.745 0.007 5.230 7 1.473 3.752 0.005 5.230 8 1.477 3.746 0.006 5.229 9 1.498 3.627 0.015 5.140 10 1.474 3.750 0.006 5.230 11 1.483 3.722 0.005 5.210 12 1.489 3.602 0.001 5.092 -------------------------------------------------- tot 15.66 37.05 1.09 53.79 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): 200.524 User time (sec): 199.452 System time (sec): 1.072 Elapsed time (sec): 200.685 Maximum memory used (kb): 917440. Average memory used (kb): N/A Minor page faults: 189829 Major page faults: 0 Voluntary context switches: 3610