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 2024.09.19 23:38:38 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 0.311 0.769 0.536- 4 1.57 6 1.58 5 1.59 3 1.83 2 0.322 0.368 0.527- 10 1.55 8 1.57 7 1.61 11 1.85 3 0.391 0.604 0.521- 9 1.41 1 1.83 4 0.317 0.850 0.401- 1 1.57 5 0.385 0.849 0.651- 1 1.59 6 0.162 0.736 0.578- 1 1.58 7 0.201 0.438 0.607- 2 1.61 8 0.340 0.249 0.627- 2 1.57 9 0.519 0.646 0.482- 3 1.41 10 0.257 0.314 0.397- 2 1.55 11 0.454 0.426 0.410- 2 1.85 12 0.565 0.324 0.511- 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) 0.310831480 0.768556680 0.535635830 0.322224440 0.367965720 0.526516690 0.390999020 0.604201640 0.521175490 0.317106930 0.849934560 0.400937870 0.384852650 0.849418120 0.650644620 0.161678530 0.736285150 0.577538730 0.201109570 0.438035440 0.607068530 0.339786200 0.248817810 0.627296620 0.519289110 0.646475600 0.482200440 0.257215150 0.313919270 0.396751650 0.453852550 0.425508120 0.410260110 0.565458100 0.323633670 0.511244160 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) 0.31083148 0.76855668 0.53563583 0.32222444 0.36796572 0.52651669 0.39099902 0.60420164 0.52117549 0.31710693 0.84993456 0.40093787 0.38485265 0.84941812 0.65064462 0.16167853 0.73628515 0.57753873 0.20110957 0.43803544 0.60706853 0.33978620 0.24881781 0.62729662 0.51928911 0.64647560 0.48220044 0.25721515 0.31391927 0.39675165 0.45385255 0.42550812 0.41026011 0.56545810 0.32363367 0.51124416 position of ions in cartesian coordinates (Angst): 3.10831480 7.68556680 5.35635830 3.22224440 3.67965720 5.26516690 3.90999020 6.04201640 5.21175490 3.17106930 8.49934560 4.00937870 3.84852650 8.49418120 6.50644620 1.61678530 7.36285150 5.77538730 2.01109570 4.38035440 6.07068530 3.39786200 2.48817810 6.27296620 5.19289110 6.46475600 4.82200440 2.57215150 3.13919270 3.96751650 4.53852550 4.25508120 4.10260110 5.65458100 3.23633670 5.11244160 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2265 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7905145E+03 (-0.2587841E+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 = 1754.87779800 -Hartree energ DENC = -7262.32812959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80524710 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00888237 eigenvalues EBANDS = -449.66321222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.51445431 eV energy without entropy = 790.50557194 energy(sigma->0) = 790.51149352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6862277E+03 (-0.6685634E+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 = 1754.87779800 -Hartree energ DENC = -7262.32812959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80524710 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00583859 eigenvalues EBANDS = -1135.88787316 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.28674959 eV energy without entropy = 104.28091101 energy(sigma->0) = 104.28480340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1631803E+03 (-0.1624865E+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 = 1754.87779800 -Hartree energ DENC = -7262.32812959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80524710 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00191656 eigenvalues EBANDS = -1299.06429912 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89359840 eV energy without entropy = -58.89551496 energy(sigma->0) = -58.89423725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4787505E+01 (-0.4773489E+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 = 1754.87779800 -Hartree energ DENC = -7262.32812959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80524710 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01209890 eigenvalues EBANDS = -1303.86198668 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.68110361 eV energy without entropy = -63.69320251 energy(sigma->0) = -63.68513658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.8357751E-01 (-0.8348279E-01) number of electron 76.0000033 magnetization augmentation part 12.1167652 magnetization Broyden mixing: rms(total) = 0.20535E+01 rms(broyden)= 0.20496E+01 rms(prec ) = 0.25622E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7262.32812959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80524710 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01210145 eigenvalues EBANDS = -1303.94556674 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.76468112 eV energy without entropy = -63.77678258 energy(sigma->0) = -63.76871494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 793 total energy-change (2. order) :-0.1795870E+00 (-0.1197733E+02) number of electron 76.0000060 magnetization augmentation part 10.9156265 magnetization Broyden mixing: rms(total) = 0.19918E+01 rms(broyden)= 0.19847E+01 rms(prec ) = 0.25351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5184 0.5184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7370.13816822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87368057 PAW double counting = 6458.16674820 -6473.23819935 entropy T*S EENTRO = 0.01840347 eigenvalues EBANDS = -1200.23703453 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.94426808 eV energy without entropy = -63.96267155 energy(sigma->0) = -63.95040257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5940268E+01 (-0.1394792E+01) number of electron 76.0000057 magnetization augmentation part 11.1318214 magnetization Broyden mixing: rms(total) = 0.84466E+00 rms(broyden)= 0.84243E+00 rms(prec ) = 0.96008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 1.0690 0.5713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7362.49274270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48732741 PAW double counting = 6933.29703492 -6947.17513287 entropy T*S EENTRO = 0.01857950 eigenvalues EBANDS = -1202.74936813 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.00400009 eV energy without entropy = -58.02257959 energy(sigma->0) = -58.01019326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4247117E+00 (-0.1181348E+01) number of electron 76.0000024 magnetization augmentation part 11.3099007 magnetization Broyden mixing: rms(total) = 0.93938E+00 rms(broyden)= 0.93354E+00 rms(prec ) = 0.13337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 1.5813 0.4861 0.4861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7365.95576371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82099377 PAW double counting = 7685.54598863 -7698.60504611 entropy T*S EENTRO = 0.01384029 eigenvalues EBANDS = -1200.85902640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.42871175 eV energy without entropy = -58.44255204 energy(sigma->0) = -58.43332518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1051 total energy-change (2. order) :-0.2065409E-01 (-0.1701917E+01) number of electron 76.0000060 magnetization augmentation part 10.9866161 magnetization Broyden mixing: rms(total) = 0.10223E+01 rms(broyden)= 0.10134E+01 rms(prec ) = 0.14042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 1.7353 0.9708 0.3902 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7373.83822424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31789840 PAW double counting = 8215.46838722 -8228.21112840 entropy T*S EENTRO = 0.01958319 eigenvalues EBANDS = -1193.81618380 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.44936584 eV energy without entropy = -58.46894903 energy(sigma->0) = -58.45589357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1580690E+00 (-0.2088735E+01) number of electron 76.0000024 magnetization augmentation part 11.3055698 magnetization Broyden mixing: rms(total) = 0.96425E+00 rms(broyden)= 0.95506E+00 rms(prec ) = 0.13852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 2.1640 1.0034 0.8132 0.3740 0.3740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7372.60812537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27512884 PAW double counting = 8457.73999073 -8470.05841311 entropy T*S EENTRO = 0.01305517 eigenvalues EBANDS = -1195.57937284 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.60743479 eV energy without entropy = -58.62048997 energy(sigma->0) = -58.61178652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.6776161E+00 (-0.1652813E+00) number of electron 76.0000039 magnetization augmentation part 11.2038847 magnetization Broyden mixing: rms(total) = 0.51252E+00 rms(broyden)= 0.51186E+00 rms(prec ) = 0.73043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8920 2.2074 1.0696 0.6618 0.6618 0.3756 0.3756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.14412467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54262640 PAW double counting = 8703.76399417 -8715.88147594 entropy T*S EENTRO = 0.02295206 eigenvalues EBANDS = -1190.84409247 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92981866 eV energy without entropy = -57.95277072 energy(sigma->0) = -57.93746935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.5946303E-01 (-0.1524396E+00) number of electron 76.0000055 magnetization augmentation part 11.0815372 magnetization Broyden mixing: rms(total) = 0.30864E+00 rms(broyden)= 0.30125E+00 rms(prec ) = 0.40980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8664 2.2108 1.0841 0.8377 0.6126 0.6126 0.3535 0.3535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.68777948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56531662 PAW double counting = 8719.89056526 -8731.97595745 entropy T*S EENTRO = 0.04373838 eigenvalues EBANDS = -1190.31654074 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.87035563 eV energy without entropy = -57.91409401 energy(sigma->0) = -57.88493509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) : 0.3665220E-02 (-0.1191778E-01) number of electron 76.0000050 magnetization augmentation part 11.1091094 magnetization Broyden mixing: rms(total) = 0.13705E+00 rms(broyden)= 0.13695E+00 rms(prec ) = 0.17952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 2.2073 1.2502 0.8586 0.8586 0.9628 0.3568 0.3568 0.4617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.40424231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53271533 PAW double counting = 8704.81093270 -8716.86515176 entropy T*S EENTRO = 0.04883055 eigenvalues EBANDS = -1190.60007670 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86669041 eV energy without entropy = -57.91552096 energy(sigma->0) = -57.88296726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.5158189E-01 (-0.7646397E-01) number of electron 76.0000037 magnetization augmentation part 11.1982716 magnetization Broyden mixing: rms(total) = 0.42923E+00 rms(broyden)= 0.42648E+00 rms(prec ) = 0.61809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 2.1121 2.1121 0.9945 0.9945 0.7367 0.7367 0.3595 0.3595 0.5447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.23713853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52091093 PAW double counting = 8676.73181710 -8688.74763365 entropy T*S EENTRO = 0.04997582 eigenvalues EBANDS = -1190.84650576 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.91827230 eV energy without entropy = -57.96824812 energy(sigma->0) = -57.93493091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.6707137E-01 (-0.8436669E-01) number of electron 76.0000050 magnetization augmentation part 11.1000201 magnetization Broyden mixing: rms(total) = 0.17279E+00 rms(broyden)= 0.16678E+00 rms(prec ) = 0.23784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 2.5328 2.0009 1.0451 0.9050 0.9050 0.6760 0.6760 0.3600 0.3600 0.4824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.37437257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54433166 PAW double counting = 8649.36323714 -8661.33904306 entropy T*S EENTRO = 0.04584399 eigenvalues EBANDS = -1190.70149988 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.85120093 eV energy without entropy = -57.89704493 energy(sigma->0) = -57.86648226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.2736096E-01 (-0.1990248E-01) number of electron 76.0000043 magnetization augmentation part 11.1479172 magnetization Broyden mixing: rms(total) = 0.12793E+00 rms(broyden)= 0.12667E+00 rms(prec ) = 0.18361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 2.6206 1.9449 1.1833 0.9203 0.9203 0.9253 0.7449 0.7449 0.3597 0.3597 0.5162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.38820071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53068394 PAW double counting = 8648.11577145 -8660.06911955 entropy T*S EENTRO = 0.04429492 eigenvalues EBANDS = -1190.72229373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.87856190 eV energy without entropy = -57.92285681 energy(sigma->0) = -57.89332687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.3166314E-02 (-0.4984068E-03) number of electron 76.0000044 magnetization augmentation part 11.1412949 magnetization Broyden mixing: rms(total) = 0.87812E-01 rms(broyden)= 0.87809E-01 rms(prec ) = 0.12735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 2.7743 2.0358 2.0358 1.0294 1.0294 0.8866 0.8866 0.6788 0.6788 0.3598 0.3598 0.5036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.36913650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52930915 PAW double counting = 8645.56345572 -8657.51060702 entropy T*S EENTRO = 0.04471207 eigenvalues EBANDS = -1190.74343078 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.87539558 eV energy without entropy = -57.92010765 energy(sigma->0) = -57.89029961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.9348526E-03 (-0.3633438E-02) number of electron 76.0000047 magnetization augmentation part 11.1203103 magnetization Broyden mixing: rms(total) = 0.35953E-01 rms(broyden)= 0.34186E-01 rms(prec ) = 0.48323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0904 2.7184 2.3321 1.6324 1.1091 1.1091 0.8774 0.8774 0.9327 0.6810 0.6810 0.3598 0.3598 0.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.41198861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53098439 PAW double counting = 8644.35917306 -8656.30670197 entropy T*S EENTRO = 0.04518491 eigenvalues EBANDS = -1190.70328399 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.87633043 eV energy without entropy = -57.92151535 energy(sigma->0) = -57.89139207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4055965E-02 (-0.2342688E-03) number of electron 76.0000047 magnetization augmentation part 11.1254577 magnetization Broyden mixing: rms(total) = 0.74199E-02 rms(broyden)= 0.74098E-02 rms(prec ) = 0.10111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 3.0047 2.5268 1.5965 1.2811 1.2811 0.8651 0.8651 0.9120 0.9120 0.6681 0.6681 0.3598 0.3598 0.5047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.35131035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52532293 PAW double counting = 8642.12411539 -8654.07185310 entropy T*S EENTRO = 0.04470940 eigenvalues EBANDS = -1190.76167245 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88038640 eV energy without entropy = -57.92509580 energy(sigma->0) = -57.89528953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1559916E-02 (-0.6086006E-03) number of electron 76.0000048 magnetization augmentation part 11.1171354 magnetization Broyden mixing: rms(total) = 0.55839E-01 rms(broyden)= 0.55649E-01 rms(prec ) = 0.79868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 3.3436 2.6915 1.9793 1.9793 1.0519 1.0519 0.9035 0.9035 0.8638 0.8638 0.3598 0.3598 0.6792 0.6792 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.36724873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52524620 PAW double counting = 8641.66527689 -8653.61645235 entropy T*S EENTRO = 0.04483094 eigenvalues EBANDS = -1190.74390105 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88194632 eV energy without entropy = -57.92677726 energy(sigma->0) = -57.89688996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.1497080E-02 (-0.4947399E-03) number of electron 76.0000047 magnetization augmentation part 11.1244389 magnetization Broyden mixing: rms(total) = 0.10785E-01 rms(broyden)= 0.10268E-01 rms(prec ) = 0.14596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 4.3620 2.4544 2.4544 1.8380 1.0949 1.0949 0.8808 0.8808 0.9556 0.9556 0.3598 0.3598 0.6772 0.6772 0.8201 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.36511776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52454400 PAW double counting = 8644.79587779 -8656.75041633 entropy T*S EENTRO = 0.04491719 eigenvalues EBANDS = -1190.74055590 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88044924 eV energy without entropy = -57.92536642 energy(sigma->0) = -57.89542163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1228291E-02 (-0.3738668E-04) number of electron 76.0000046 magnetization augmentation part 11.1264536 magnetization Broyden mixing: rms(total) = 0.45085E-02 rms(broyden)= 0.41738E-02 rms(prec ) = 0.55012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 4.5707 2.6335 2.6335 1.7929 1.2025 1.2025 0.8897 0.8897 0.3598 0.3598 1.0023 1.0023 0.8613 0.8613 0.6789 0.6789 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.34854619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52287941 PAW double counting = 8645.30336855 -8657.25711151 entropy T*S EENTRO = 0.04496790 eigenvalues EBANDS = -1190.75753746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88167753 eV energy without entropy = -57.92664542 energy(sigma->0) = -57.89666683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.3051829E-03 (-0.7810666E-05) number of electron 76.0000047 magnetization augmentation part 11.1256700 magnetization Broyden mixing: rms(total) = 0.32550E-02 rms(broyden)= 0.32500E-02 rms(prec ) = 0.46831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 5.8417 2.5199 2.5199 1.9616 1.9616 1.0515 1.0515 0.8815 0.8815 0.3598 0.3598 0.6781 0.6781 1.0263 1.0263 0.8405 0.8405 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.34406551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52294799 PAW double counting = 8645.21079016 -8657.16466533 entropy T*S EENTRO = 0.04485665 eigenvalues EBANDS = -1190.76214844 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88198271 eV energy without entropy = -57.92683935 energy(sigma->0) = -57.89693492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5955512E-04 (-0.1807295E-04) number of electron 76.0000046 magnetization augmentation part 11.1271494 magnetization Broyden mixing: rms(total) = 0.53780E-02 rms(broyden)= 0.53247E-02 rms(prec ) = 0.76421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 6.2986 2.7160 2.7160 2.5132 1.8017 1.1281 1.1281 0.8880 0.8880 0.3598 0.3598 1.0786 1.0786 0.6787 0.6787 0.8458 0.8458 0.5049 0.7581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.33016998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52236610 PAW double counting = 8644.68469176 -8656.63828661 entropy T*S EENTRO = 0.04477593 eigenvalues EBANDS = -1190.77572125 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88204226 eV energy without entropy = -57.92681820 energy(sigma->0) = -57.89696757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.2660569E-04 (-0.2383395E-05) number of electron 76.0000046 magnetization augmentation part 11.1266668 magnetization Broyden mixing: rms(total) = 0.26104E-02 rms(broyden)= 0.26076E-02 rms(prec ) = 0.36955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 7.2660 2.8641 2.8641 2.5180 1.6419 1.6419 1.1185 1.1185 0.8861 0.8861 0.3598 0.3598 0.6787 0.6787 0.5049 0.9961 0.8989 0.8989 0.8252 0.8252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.32799745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52235283 PAW double counting = 8644.39482987 -8656.34822894 entropy T*S EENTRO = 0.04475251 eigenvalues EBANDS = -1190.77807947 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88206887 eV energy without entropy = -57.92682138 energy(sigma->0) = -57.89698637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.2342487E-04 (-0.1610964E-05) number of electron 76.0000046 magnetization augmentation part 11.1262660 magnetization Broyden mixing: rms(total) = 0.70844E-03 rms(broyden)= 0.66200E-03 rms(prec ) = 0.83913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 7.3880 2.9723 2.4071 2.4071 2.2326 1.6725 1.1815 1.1815 0.8892 0.8892 0.3598 0.3598 1.1242 0.6786 0.6786 0.5049 0.8617 0.8617 0.8993 0.8993 0.8124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.32693240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52228229 PAW double counting = 8644.39173998 -8656.34484213 entropy T*S EENTRO = 0.04475805 eigenvalues EBANDS = -1190.77939986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88209229 eV energy without entropy = -57.92685034 energy(sigma->0) = -57.89701164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 510 total energy-change (2. order) :-0.1440565E-04 (-0.1697337E-06) number of electron 76.0000046 magnetization augmentation part 11.1262220 magnetization Broyden mixing: rms(total) = 0.20602E-03 rms(broyden)= 0.19421E-03 rms(prec ) = 0.26424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 7.5512 2.8719 2.6311 2.6311 2.0686 1.5421 1.5421 1.1585 1.1585 0.3598 0.3598 0.8886 0.8886 0.6786 0.6786 0.5049 0.8707 0.8707 0.9719 0.9719 0.8787 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.32945093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52236575 PAW double counting = 8644.59163529 -8656.54480079 entropy T*S EENTRO = 0.04479194 eigenvalues EBANDS = -1190.77694975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88210670 eV energy without entropy = -57.92689864 energy(sigma->0) = -57.89703735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.6658138E-05 (-0.9252651E-07) number of electron 76.0000046 magnetization augmentation part 11.1262220 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.87779800 -Hartree energ DENC = -7377.32965237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52237206 PAW double counting = 8644.56410300 -8656.51725335 entropy T*S EENTRO = 0.04479904 eigenvalues EBANDS = -1190.77678353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88211336 eV energy without entropy = 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4236936 -10.6211666 -10.9218543 -2.1107432 0.9203906 4.5269141 in kB -18.3027830 -17.0169923 -17.4987473 -3.3817850 1.4746289 7.2529192 external PRESSURE = -17.6061742 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 0.632 0.935 0.485 2.053 2 0.598 0.863 0.477 1.938 3 1.066 1.829 0.023 2.918 4 1.477 3.746 0.006 5.228 5 1.477 3.739 0.006 5.222 6 1.476 3.744 0.006 5.226 7 1.477 3.738 0.006 5.220 8 1.477 3.750 0.006 5.234 9 1.497 3.625 0.012 5.134 10 1.475 3.771 0.007 5.253 11 1.504 3.613 0.005 5.122 12 1.500 3.571 0.002 5.073 -------------------------------------------------- tot 15.66 36.92 1.04 53.62 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 198.704 User time (sec): 197.684 System time (sec): 1.020 Elapsed time (sec): 198.843 Maximum memory used (kb): 918556. Average memory used (kb): N/A Minor page faults: 200529 Major page faults: 0 Voluntary context switches: 3417