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 03:06:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.305 0.769 0.542- 6 1.57 4 1.58 5 1.58 3 1.83 2 0.305 0.365 0.505- 8 1.58 10 1.58 11 1.59 7 1.60 3 0.403 0.614 0.550- 9 1.36 1 1.83 4 0.316 0.834 0.399- 1 1.58 5 0.375 0.855 0.655- 1 1.58 6 0.154 0.744 0.577- 1 1.57 7 0.206 0.468 0.577- 2 1.60 8 0.363 0.273 0.619- 2 1.58 9 0.524 0.648 0.498- 3 1.36 10 0.210 0.294 0.400- 2 1.58 11 0.426 0.415 0.413- 2 1.59 12 0.638 0.295 0.512- 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) 0.305189120 0.768532140 0.542396130 0.305065940 0.365349090 0.504562290 0.402622060 0.614411920 0.550198630 0.316231220 0.834443310 0.399265310 0.375399480 0.854545280 0.654962890 0.153854210 0.743672150 0.576974420 0.206128590 0.467983140 0.577116760 0.362718870 0.272525430 0.618570190 0.524025520 0.647545740 0.498397290 0.209742280 0.293891040 0.400104230 0.425717060 0.414898050 0.412982970 0.637709370 0.294954520 0.511739620 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) 0.30518912 0.76853214 0.54239613 0.30506594 0.36534909 0.50456229 0.40262206 0.61441192 0.55019863 0.31623122 0.83444331 0.39926531 0.37539948 0.85454528 0.65496289 0.15385421 0.74367215 0.57697442 0.20612859 0.46798314 0.57711676 0.36271887 0.27252543 0.61857019 0.52402552 0.64754574 0.49839729 0.20974228 0.29389104 0.40010423 0.42571706 0.41489805 0.41298297 0.63770937 0.29495452 0.51173962 position of ions in cartesian coordinates (Angst): 3.05189120 7.68532140 5.42396130 3.05065940 3.65349090 5.04562290 4.02622060 6.14411920 5.50198630 3.16231220 8.34443310 3.99265310 3.75399480 8.54545280 6.54962890 1.53854210 7.43672150 5.76974420 2.06128590 4.67983140 5.77116760 3.62718870 2.72525430 6.18570190 5.24025520 6.47545740 4.98397290 2.09742280 2.93891040 4.00104230 4.25717060 4.14898050 4.12982970 6.37709370 2.94954520 5.11739620 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2277 Maximum index for augmentation-charges 4054 (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) : 0.7870745E+03 (-0.2594662E+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 = 1482.40528619 -Hartree energ DENC = -6983.00465251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64211792 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01439712 eigenvalues EBANDS = -459.79650527 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 787.07451211 eV energy without entropy = 787.06011499 energy(sigma->0) = 787.06971307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6877692E+03 (-0.6722357E+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 = 1482.40528619 -Hartree energ DENC = -6983.00465251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64211792 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00463139 eigenvalues EBANDS = -1147.54671510 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.30527377 eV energy without entropy = 99.30990516 energy(sigma->0) = 99.30681757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.1612491E+03 (-0.1607267E+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 = 1482.40528619 -Hartree energ DENC = -6983.00465251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64211792 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00324646 eigenvalues EBANDS = -1308.80374183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.94387512 eV energy without entropy = -61.94712157 energy(sigma->0) = -61.94495727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4385098E+01 (-0.4369848E+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 = 1482.40528619 -Hartree energ DENC = -6983.00465251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64211792 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165599 eigenvalues EBANDS = -1313.19724906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.32897281 eV energy without entropy = -66.34062880 energy(sigma->0) = -66.33285814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.8477887E-01 (-0.8466214E-01) number of electron 75.9999637 magnetization augmentation part 12.0791732 magnetization Broyden mixing: rms(total) = 0.20746E+01 rms(broyden)= 0.20706E+01 rms(prec ) = 0.25584E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -6983.00465251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64211792 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -1313.28196819 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.41375168 eV energy without entropy = -66.42534793 energy(sigma->0) = -66.41761710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1859723E+01 (-0.9509660E+01) number of electron 75.9999695 magnetization augmentation part 10.9953657 magnetization Broyden mixing: rms(total) = 0.20020E+01 rms(broyden)= 0.19984E+01 rms(prec ) = 0.26672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5259 0.5259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7082.34526998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60950062 PAW double counting = 6550.43042931 -6565.37692970 entropy T*S EENTRO = -0.14451995 eigenvalues EBANDS = -1215.86502909 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.55402881 eV energy without entropy = -64.40950886 energy(sigma->0) = -64.50585549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3406580E+01 (-0.3746422E+01) number of electron 75.9999662 magnetization augmentation part 11.2993980 magnetization Broyden mixing: rms(total) = 0.10677E+01 rms(broyden)= 0.10635E+01 rms(prec ) = 0.14530E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 1.3553 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7082.33666564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30063195 PAW double counting = 7047.44611930 -7061.39717990 entropy T*S EENTRO = 0.01159692 eigenvalues EBANDS = -1213.30974182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.14744923 eV energy without entropy = -61.15904615 energy(sigma->0) = -61.15131487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1751502E+01 (-0.1583799E+00) number of electron 75.9999684 magnetization augmentation part 11.1052431 magnetization Broyden mixing: rms(total) = 0.53851E+00 rms(broyden)= 0.53655E+00 rms(prec ) = 0.69295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.7228 1.0281 0.3061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7091.80014407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13448576 PAW double counting = 8137.96936978 -8151.16517133 entropy T*S EENTRO = -0.13545733 eigenvalues EBANDS = -1203.53681969 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39594690 eV energy without entropy = -59.26048957 energy(sigma->0) = -59.35079445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.7328037E+00 (-0.3949866E+00) number of electron 75.9999661 magnetization augmentation part 11.2541935 magnetization Broyden mixing: rms(total) = 0.73225E+00 rms(broyden)= 0.73032E+00 rms(prec ) = 0.11360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 2.1647 0.8790 0.8538 0.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7094.54937199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27026688 PAW double counting = 8817.05278032 -8829.51870741 entropy T*S EENTRO = 0.01264041 eigenvalues EBANDS = -1202.53414878 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.12875060 eV energy without entropy = -60.14139101 energy(sigma->0) = -60.13296407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.4827705E+00 (-0.5440687E+00) number of electron 75.9999685 magnetization augmentation part 11.0138535 magnetization Broyden mixing: rms(total) = 0.13154E+01 rms(broyden)= 0.13096E+01 rms(prec ) = 0.19539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8358 2.1079 0.9810 0.7045 0.2950 0.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7096.75853878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56298400 PAW double counting = 9113.06963137 -9125.31298501 entropy T*S EENTRO = -0.09596810 eigenvalues EBANDS = -1200.24889360 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64598014 eV energy without entropy = -59.55001204 energy(sigma->0) = -59.61399078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) : 0.1300609E+00 (-0.7169122E+00) number of electron 75.9999662 magnetization augmentation part 11.2357350 magnetization Broyden mixing: rms(total) = 0.64938E+00 rms(broyden)= 0.64134E+00 rms(prec ) = 0.10035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8563 2.1752 1.0497 0.7038 0.7038 0.3209 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7096.83352609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55473326 PAW double counting = 9060.16946402 -9072.43574763 entropy T*S EENTRO = 0.05778865 eigenvalues EBANDS = -1200.16642147 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51591929 eV energy without entropy = -59.57370793 energy(sigma->0) = -59.53518217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.1472373E+00 (-0.2512288E-01) number of electron 75.9999679 magnetization augmentation part 11.1304793 magnetization Broyden mixing: rms(total) = 0.24521E+00 rms(broyden)= 0.24164E+00 rms(prec ) = 0.34970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 2.3991 1.4018 1.0225 0.5559 0.5559 0.3080 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7096.93619489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55198783 PAW double counting = 9101.47280113 -9113.68376648 entropy T*S EENTRO = -0.12552035 eigenvalues EBANDS = -1199.78577917 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36868194 eV energy without entropy = -59.24316159 energy(sigma->0) = -59.32684183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1919189E-01 (-0.5037241E-02) number of electron 75.9999673 magnetization augmentation part 11.1764885 magnetization Broyden mixing: rms(total) = 0.19060E+00 rms(broyden)= 0.18964E+00 rms(prec ) = 0.30535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8653 2.3890 1.5542 1.0075 0.5692 0.5692 0.3171 0.3547 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7098.04923194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60031570 PAW double counting = 9130.22384997 -9142.37709695 entropy T*S EENTRO = -0.06557887 eigenvalues EBANDS = -1198.85792172 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.38787384 eV energy without entropy = -59.32229497 energy(sigma->0) = -59.36601422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.6383100E-02 (-0.6507992E-03) number of electron 75.9999670 magnetization augmentation part 11.1866418 magnetization Broyden mixing: rms(total) = 0.26215E+00 rms(broyden)= 0.26198E+00 rms(prec ) = 0.41654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 2.3763 1.9328 0.8973 0.8973 0.5786 0.5786 0.3085 0.4228 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.94626390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59421959 PAW double counting = 9112.26838700 -9124.41253677 entropy T*S EENTRO = -0.05221363 eigenvalues EBANDS = -1198.98363920 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39425694 eV energy without entropy = -59.34204331 energy(sigma->0) = -59.37685239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1641606E-01 (-0.1665166E-01) number of electron 75.9999686 magnetization augmentation part 11.0972171 magnetization Broyden mixing: rms(total) = 0.51223E+00 rms(broyden)= 0.51029E+00 rms(prec ) = 0.78317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9006 2.5113 2.0260 1.0509 0.8508 0.6418 0.6418 0.5041 0.1606 0.3094 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.66413428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60026482 PAW double counting = 9087.32558052 -9099.45475859 entropy T*S EENTRO = -0.14733192 eigenvalues EBANDS = -1199.20808351 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41067300 eV energy without entropy = -59.26334107 energy(sigma->0) = -59.36156235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.2946094E-01 (-0.1713215E-01) number of electron 75.9999670 magnetization augmentation part 11.1827748 magnetization Broyden mixing: rms(total) = 0.24005E+00 rms(broyden)= 0.23718E+00 rms(prec ) = 0.37184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 2.6220 2.1324 1.1496 0.8489 0.8489 0.5837 0.5837 0.1605 0.3865 0.3094 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7098.12567785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61814274 PAW double counting = 9090.29800755 -9102.42959570 entropy T*S EENTRO = -0.05840902 eigenvalues EBANDS = -1198.82146975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.38121206 eV energy without entropy = -59.32280304 energy(sigma->0) = -59.36174238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.2026393E-01 (-0.2565925E-03) number of electron 75.9999671 magnetization augmentation part 11.1852756 magnetization Broyden mixing: rms(total) = 0.25710E+00 rms(broyden)= 0.25696E+00 rms(prec ) = 0.40060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 2.7801 2.1385 1.4158 0.9972 0.9972 0.6167 0.6167 0.1605 0.3978 0.3978 0.3189 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.96409602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60096887 PAW double counting = 9085.07271958 -9097.20340691 entropy T*S EENTRO = -0.05537155 eigenvalues EBANDS = -1198.99007992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40147599 eV energy without entropy = -59.34610443 energy(sigma->0) = -59.38301880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.1083854E-01 (-0.5170141E-03) number of electron 75.9999673 magnetization augmentation part 11.1666920 magnetization Broyden mixing: rms(total) = 0.10204E+00 rms(broyden)= 0.10174E+00 rms(prec ) = 0.15804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 2.9661 2.2403 2.2403 1.1225 1.1225 0.8328 0.6229 0.6229 0.1605 0.3982 0.3982 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.80691674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59999119 PAW double counting = 9085.75462472 -9097.88501194 entropy T*S EENTRO = -0.08466777 eigenvalues EBANDS = -1199.10644688 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39063744 eV energy without entropy = -59.30596967 energy(sigma->0) = -59.36241485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.8774168E-02 (-0.1380872E-02) number of electron 75.9999678 magnetization augmentation part 11.1379790 magnetization Broyden mixing: rms(total) = 0.14394E+00 rms(broyden)= 0.14306E+00 rms(prec ) = 0.22172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 3.6148 2.3948 2.3948 1.1920 1.0045 1.0045 0.6302 0.6302 0.1605 0.4555 0.4555 0.3780 0.3128 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.54740978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58912589 PAW double counting = 9089.15641592 -9101.28808326 entropy T*S EENTRO = -0.11922135 eigenvalues EBANDS = -1199.32802901 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39941161 eV energy without entropy = -59.28019026 energy(sigma->0) = -59.35967116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1026248E-03 (-0.2856585E-03) number of electron 75.9999676 magnetization augmentation part 11.1486749 magnetization Broyden mixing: rms(total) = 0.50947E-01 rms(broyden)= 0.50848E-01 rms(prec ) = 0.79270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 4.1000 2.5389 2.2798 1.1754 1.0775 1.0775 0.6378 0.6378 0.5114 0.5114 0.1605 0.4004 0.3211 0.3211 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.55809829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58643983 PAW double counting = 9091.45923592 -9103.59225621 entropy T*S EENTRO = -0.10764717 eigenvalues EBANDS = -1199.32477305 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39930899 eV energy without entropy = -59.29166182 energy(sigma->0) = -59.36342660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1564604E-02 (-0.4638351E-04) number of electron 75.9999675 magnetization augmentation part 11.1535927 magnetization Broyden mixing: rms(total) = 0.94158E-02 rms(broyden)= 0.88389E-02 rms(prec ) = 0.14171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 4.7725 2.8647 2.3128 1.5398 1.0811 1.0289 1.0289 0.6403 0.6403 0.6352 0.1605 0.4597 0.3880 0.3145 0.3145 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.56209776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58487653 PAW double counting = 9092.44319266 -9104.57730869 entropy T*S EENTRO = -0.10171954 eigenvalues EBANDS = -1199.32560676 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40087359 eV energy without entropy = -59.29915405 energy(sigma->0) = -59.36696708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 774 total energy-change (2. order) :-0.1376228E-02 (-0.8647433E-05) number of electron 75.9999675 magnetization augmentation part 11.1521961 magnetization Broyden mixing: rms(total) = 0.20031E-01 rms(broyden)= 0.20023E-01 rms(prec ) = 0.31454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 5.7109 3.0976 2.3479 2.1096 1.1012 1.1012 1.0428 0.8098 0.6397 0.6397 0.6360 0.1605 0.4634 0.3871 0.3150 0.3150 0.3444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.54526916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58369864 PAW double counting = 9093.54505794 -9105.68072289 entropy T*S EENTRO = -0.10333948 eigenvalues EBANDS = -1199.33946484 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40224982 eV energy without entropy = -59.29891034 energy(sigma->0) = -59.36780332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 694 total energy-change (2. order) :-0.3563405E-03 (-0.4039680E-04) number of electron 75.9999674 magnetization augmentation part 11.1570371 magnetization Broyden mixing: rms(total) = 0.21110E-01 rms(broyden)= 0.20973E-01 rms(prec ) = 0.32682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 6.2599 2.9870 2.3718 2.3718 1.1749 1.1749 0.9952 0.9952 0.9392 0.6399 0.6399 0.6166 0.1605 0.4653 0.3866 0.3151 0.3151 0.3444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.57671554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58397944 PAW double counting = 9093.66634750 -9105.80288255 entropy T*S EENTRO = -0.09727314 eigenvalues EBANDS = -1199.31385185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40260616 eV energy without entropy = -59.30533302 energy(sigma->0) = -59.37018178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1537584E-03 (-0.2967626E-04) number of electron 75.9999675 magnetization augmentation part 11.1528207 magnetization Broyden mixing: rms(total) = 0.14603E-01 rms(broyden)= 0.14511E-01 rms(prec ) = 0.22500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 6.8747 3.3099 2.5385 2.1538 1.7165 1.0277 1.0277 1.0994 0.9948 0.6390 0.6390 0.8157 0.6071 0.1605 0.4670 0.3865 0.3151 0.3151 0.3440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.56808915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58419882 PAW double counting = 9093.08215641 -9105.21842492 entropy T*S EENTRO = -0.10250666 eigenvalues EBANDS = -1199.31788439 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40275992 eV energy without entropy = -59.30025326 energy(sigma->0) = -59.36859103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.7327773E-04 (-0.1153399E-04) number of electron 75.9999675 magnetization augmentation part 11.1553951 magnetization Broyden mixing: rms(total) = 0.72975E-02 rms(broyden)= 0.72328E-02 rms(prec ) = 0.11321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 7.1711 3.6260 2.6873 2.1422 2.1422 1.1296 1.1296 1.0139 1.0139 0.9246 0.6394 0.6394 0.6590 0.5665 0.1605 0.4690 0.3864 0.3151 0.3151 0.3439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.58019715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58415660 PAW double counting = 9093.19625895 -9105.33239501 entropy T*S EENTRO = -0.09931958 eigenvalues EBANDS = -1199.30912697 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40283319 eV energy without entropy = -59.30351361 energy(sigma->0) = -59.36972667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.4567338E-04 (-0.5353815E-06) number of electron 75.9999675 magnetization augmentation part 11.1550358 magnetization Broyden mixing: rms(total) = 0.42105E-02 rms(broyden)= 0.42104E-02 rms(prec ) = 0.65788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 7.1987 3.7009 2.7980 2.2038 2.2038 1.1919 1.1919 0.9623 0.9623 0.9714 0.6392 0.6392 0.7152 0.5751 0.1605 0.4707 0.3151 0.3151 0.3440 0.3869 0.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.57907227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58412074 PAW double counting = 9092.98202099 -9105.11798408 entropy T*S EENTRO = -0.09977959 eigenvalues EBANDS = -1199.30997462 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40287887 eV energy without entropy = -59.30309928 energy(sigma->0) = -59.36961900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.1363278E-04 (-0.1923062E-06) number of electron 75.9999675 magnetization augmentation part 11.1548050 magnetization Broyden mixing: rms(total) = 0.22097E-02 rms(broyden)= 0.22059E-02 rms(prec ) = 0.34462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 7.4631 4.0825 2.8016 2.4333 2.0605 1.4176 1.0973 1.0973 1.1195 1.1195 0.6390 0.6390 0.8576 0.7548 0.6036 0.1605 0.4675 0.3865 0.3151 0.3151 0.3439 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.57808876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58404664 PAW double counting = 9092.87113846 -9105.00698559 entropy T*S EENTRO = -0.10008169 eigenvalues EBANDS = -1199.31071154 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40289250 eV energy without entropy = -59.30281081 energy(sigma->0) = -59.36953194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1679631E-04 (-0.6957042E-07) number of electron 75.9999675 magnetization augmentation part 11.1547895 magnetization Broyden mixing: rms(total) = 0.20104E-02 rms(broyden)= 0.20097E-02 rms(prec ) = 0.31391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 7.5972 4.2185 2.8713 2.4682 2.1525 1.8377 1.0686 1.0686 1.1045 0.9984 0.9984 0.9565 0.6390 0.6390 0.6825 0.6019 0.1605 0.4676 0.3865 0.3151 0.3151 0.3440 0.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = -7097.57831779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58398381 PAW double counting = 9092.82824121 -9104.96400307 entropy T*S EENTRO = -0.10011375 eigenvalues EBANDS = -1199.31048970 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40290930 eV energy without entropy = -59.30279555 energy(sigma->0) = -59.36953805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.4992842E-05 (-0.1690963E-06) number of electron 75.9999675 magnetization augmentation part 11.1547895 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.40528619 -Hartree energ DENC = 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-407.18572 -407.71993 -408.02428 0.20993 -0.04393 -0.34612 Local -3961.37506 -7898.20738 11.15659 79.04239 -253.04105 282.87465 n-local -301.22209 -309.88196 -300.75066 0.13606 1.25124 0.08314 augment 148.42319 154.44251 150.00254 -1.41032 -0.04793 1.22381 Kinetic 1596.32173 1650.24439 1613.37295 -10.70165 -1.50712 11.01130 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5366090 -8.4624310 -11.1563413 1.2912859 0.5454644 -0.0141382 in kB -16.8815160 -13.5583151 -17.8744372 2.0688690 0.8739307 -0.0226519 external PRESSURE = -16.1047561 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 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-.554E+01 -.776E+01 0.367E+01 0.163E-01 -.860E-02 -.732E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05189 7.68532 5.42396 0.083154 0.231424 -0.054715 3.05066 3.65349 5.04562 -0.047240 -0.361039 -0.048761 4.02622 6.14412 5.50199 0.213565 0.155807 0.262673 3.16231 8.34443 3.99265 0.084804 0.020051 0.010831 3.75399 8.54545 6.54963 -0.049288 0.208884 0.009869 1.53854 7.43672 5.76974 -0.034495 -0.101129 0.075207 2.06129 4.67983 5.77117 0.096673 0.051691 -0.194796 3.62719 2.72525 6.18570 -0.156610 -0.098700 -0.122273 5.24026 6.47546 4.98397 0.083514 0.170175 -0.026229 2.09742 2.93891 4.00104 -0.032653 -0.391223 0.097361 4.25717 4.14898 4.12983 -0.320346 0.161224 -0.038635 6.37709 2.94955 5.11740 0.078921 -0.047164 0.029468 ----------------------------------------------------------------------------------- total drift: 0.013823 -0.027721 0.037897 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4029142889 eV energy without entropy= -59.3024255589 energy(sigma->0) = -59.36941805 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.949 0.494 2.082 2 0.610 0.942 0.542 2.095 3 1.086 1.819 0.028 2.932 4 1.477 3.743 0.006 5.226 5 1.477 3.741 0.006 5.225 6 1.477 3.745 0.006 5.229 7 1.476 3.748 0.006 5.230 8 1.476 3.747 0.006 5.229 9 1.497 3.626 0.015 5.138 10 1.474 3.752 0.006 5.233 11 1.479 3.738 0.006 5.223 12 1.495 3.550 0.000 5.046 -------------------------------------------------- tot 15.66 37.10 1.12 53.89 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 202.059 User time (sec): 200.975 System time (sec): 1.084 Elapsed time (sec): 202.226 Maximum memory used (kb): 919492. Average memory used (kb): N/A Minor page faults: 210643 Major page faults: 0 Voluntary context switches: 2608