vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 04:15:41 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.305 0.768 0.545- 6 1.58 4 1.58 5 1.58 3 1.84 2 0.301 0.365 0.502- 8 1.57 10 1.58 11 1.58 7 1.60 3 0.406 0.615 0.559- 9 1.36 1 1.84 4 0.321 0.827 0.399- 1 1.58 5 0.371 0.861 0.655- 1 1.58 6 0.154 0.740 0.579- 1 1.58 7 0.207 0.476 0.567- 2 1.60 8 0.357 0.278 0.620- 2 1.57 9 0.526 0.648 0.504- 3 1.36 10 0.206 0.285 0.405- 2 1.58 11 0.418 0.416 0.408- 2 1.58 12 0.650 0.294 0.503- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.305394060 0.768061110 0.544963730 0.301450180 0.364787510 0.501947410 0.406467450 0.614788250 0.559355900 0.321328450 0.827288990 0.399290630 0.370899090 0.860538180 0.655388600 0.153792770 0.740437890 0.579404310 0.207445050 0.476284110 0.566582560 0.357400660 0.278278350 0.620153310 0.526377440 0.647829940 0.504395450 0.205846540 0.284523320 0.405210700 0.418136900 0.415534410 0.407578810 0.649865120 0.294399810 0.502999300 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) 0.30539406 0.76806111 0.54496373 0.30145018 0.36478751 0.50194741 0.40646745 0.61478825 0.55935590 0.32132845 0.82728899 0.39929063 0.37089909 0.86053818 0.65538860 0.15379277 0.74043789 0.57940431 0.20744505 0.47628411 0.56658256 0.35740066 0.27827835 0.62015331 0.52637744 0.64782994 0.50439545 0.20584654 0.28452332 0.40521070 0.41813690 0.41553441 0.40757881 0.64986512 0.29439981 0.50299930 position of ions in cartesian coordinates (Angst): 3.05394060 7.68061110 5.44963730 3.01450180 3.64787510 5.01947410 4.06467450 6.14788250 5.59355900 3.21328450 8.27288990 3.99290630 3.70899090 8.60538180 6.55388600 1.53792770 7.40437890 5.79404310 2.07445050 4.76284110 5.66582560 3.57400660 2.78278350 6.20153310 5.26377440 6.47829940 5.04395450 2.05846540 2.84523320 4.05210700 4.18136900 4.15534410 4.07578810 6.49865120 2.94399810 5.02999300 -------------------------------------------------------------------------------------------------------- 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 2273 Maximum index for augmentation-charges 4065 (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) : 0.7864675E+03 (-0.2595537E+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 = 1452.89069075 -Hartree energ DENC = -6952.85237155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62087680 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00826936 eigenvalues EBANDS = -460.99727322 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.46752208 eV energy without entropy = 786.47579144 energy(sigma->0) = 786.47027853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6879960E+03 (-0.6720871E+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 = 1452.89069075 -Hartree energ DENC = -6952.85237155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62087680 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01002717 eigenvalues EBANDS = -1148.99147333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 98.47156416 eV energy without entropy = 98.48159133 energy(sigma->0) = 98.47490655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1605756E+03 (-0.1598701E+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 = 1452.89069075 -Hartree energ DENC = -6952.85237155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62087680 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00284674 eigenvalues EBANDS = -1309.57993304 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.10402165 eV energy without entropy = -62.10686839 energy(sigma->0) = -62.10497056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4346115E+01 (-0.4333767E+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 = 1452.89069075 -Hartree energ DENC = -6952.85237155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62087680 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01166211 eigenvalues EBANDS = -1313.93486350 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.45013674 eV energy without entropy = -66.46179884 energy(sigma->0) = -66.45402411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.8972791E-01 (-0.8957005E-01) number of electron 75.9999946 magnetization augmentation part 12.0779485 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20755E+01 rms(prec ) = 0.25572E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -6952.85237155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62087680 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159620 eigenvalues EBANDS = -1314.02452550 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.53986464 eV energy without entropy = -66.55146085 energy(sigma->0) = -66.54373004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) : 0.1966918E+01 (-0.9300204E+01) number of electron 75.9999962 magnetization augmentation part 10.9993639 magnetization Broyden mixing: rms(total) = 0.20050E+01 rms(broyden)= 0.20017E+01 rms(prec ) = 0.26753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5267 0.5267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7051.63920152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59429910 PAW double counting = 6561.89897161 -6576.84798773 entropy T*S EENTRO = -0.14763313 eigenvalues EBANDS = -1217.05458969 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.57294682 eV energy without entropy = -64.42531369 energy(sigma->0) = -64.52373577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3210488E+01 (-0.3724745E+01) number of electron 75.9999942 magnetization augmentation part 11.2978745 magnetization Broyden mixing: rms(total) = 0.10644E+01 rms(broyden)= 0.10604E+01 rms(prec ) = 0.14499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 1.3641 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7052.00676609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28283330 PAW double counting = 7065.10514351 -7079.06854091 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1214.30991943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.36245853 eV energy without entropy = -61.37405508 energy(sigma->0) = -61.36632405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1840907E+01 (-0.1289748E+00) number of electron 75.9999946 magnetization augmentation part 11.1690627 magnetization Broyden mixing: rms(total) = 0.37459E+00 rms(broyden)= 0.37413E+00 rms(prec ) = 0.48182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 1.9437 1.0144 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7061.31916992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12856918 PAW double counting = 8171.92126605 -8185.12433702 entropy T*S EENTRO = -0.06577843 eigenvalues EBANDS = -1204.68529606 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52155166 eV energy without entropy = -59.45577323 energy(sigma->0) = -59.49962552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1109894E+01 (-0.1264642E+01) number of electron 75.9999974 magnetization augmentation part 11.0210039 magnetization Broyden mixing: rms(total) = 0.13287E+01 rms(broyden)= 0.13239E+01 rms(prec ) = 0.19901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 1.9373 1.0635 0.3307 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7062.81826941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43866782 PAW double counting = 9033.66256948 -9046.00231100 entropy T*S EENTRO = -0.13248762 eigenvalues EBANDS = -1205.40280966 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.63144586 eV energy without entropy = -60.49895823 energy(sigma->0) = -60.58728332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.1053700E+01 (-0.5342224E+00) number of electron 75.9999942 magnetization augmentation part 11.2493221 magnetization Broyden mixing: rms(total) = 0.72028E+00 rms(broyden)= 0.71173E+00 rms(prec ) = 0.11191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0005 2.3496 1.0118 1.0118 0.3146 0.3146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7064.33780493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46428847 PAW double counting = 9038.30954247 -9050.61958376 entropy T*S EENTRO = 0.07331678 eigenvalues EBANDS = -1203.09069987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.57774631 eV energy without entropy = -59.65106308 energy(sigma->0) = -59.60218523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.7265901E+00 (-0.1290268E+01) number of electron 75.9999953 magnetization augmentation part 11.0178426 magnetization Broyden mixing: rms(total) = 0.12544E+01 rms(broyden)= 0.12505E+01 rms(prec ) = 0.19160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 2.3488 1.1018 1.1018 0.3147 0.3147 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7065.74890518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61983137 PAW double counting = 9208.52972484 -9220.71845856 entropy T*S EENTRO = -0.14466229 eigenvalues EBANDS = -1202.46506116 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.30433644 eV energy without entropy = -60.15967416 energy(sigma->0) = -60.25611568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.8101602E+00 (-0.2019894E-01) number of electron 75.9999955 magnetization augmentation part 11.0661254 magnetization Broyden mixing: rms(total) = 0.77919E+00 rms(broyden)= 0.77883E+00 rms(prec ) = 0.12046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8653 2.3604 1.2708 1.0443 0.4382 0.4382 0.2527 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.63077722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65418364 PAW double counting = 9190.47009560 -9202.66048676 entropy T*S EENTRO = -0.16060297 eigenvalues EBANDS = -1200.78978304 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49417621 eV energy without entropy = -59.33357324 energy(sigma->0) = -59.44064189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1591626E+00 (-0.9993591E-01) number of electron 75.9999945 magnetization augmentation part 11.2409560 magnetization Broyden mixing: rms(total) = 0.71925E+00 rms(broyden)= 0.71410E+00 rms(prec ) = 0.11150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 2.4696 1.6018 1.0286 0.5598 0.5598 0.3791 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7067.27890460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61604991 PAW double counting = 9170.05571137 -9182.23071084 entropy T*S EENTRO = 0.06970213 eigenvalues EBANDS = -1200.50838130 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65333879 eV energy without entropy = -59.72304092 energy(sigma->0) = -59.67657284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 774 total energy-change (2. order) : 0.6575687E-01 (-0.1164734E-02) number of electron 75.9999945 magnetization augmentation part 11.2334791 magnetization Broyden mixing: rms(total) = 0.65515E+00 rms(broyden)= 0.65501E+00 rms(prec ) = 0.10252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 2.4746 1.8769 1.0107 0.7897 0.7897 0.4743 0.3949 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7067.44265360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62020023 PAW double counting = 9167.07532038 -9179.23533338 entropy T*S EENTRO = 0.04739013 eigenvalues EBANDS = -1200.27570021 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.58758192 eV energy without entropy = -59.63497205 energy(sigma->0) = -59.60337863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.9719509E-01 (-0.3539364E-02) number of electron 75.9999950 magnetization augmentation part 11.1550428 magnetization Broyden mixing: rms(total) = 0.37538E-01 rms(broyden)= 0.14256E-01 rms(prec ) = 0.23675E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 2.6036 2.2124 0.9966 0.9415 0.9415 0.5409 0.5409 0.3708 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7067.14383577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63428323 PAW double counting = 9146.91787469 -9159.07314977 entropy T*S EENTRO = -0.10709117 eigenvalues EBANDS = -1200.34166259 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49038683 eV energy without entropy = -59.38329566 energy(sigma->0) = -59.45468977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.4621530E-01 (-0.9459091E-03) number of electron 75.9999948 magnetization augmentation part 11.1911655 magnetization Broyden mixing: rms(total) = 0.29451E+00 rms(broyden)= 0.29434E+00 rms(prec ) = 0.46027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 2.7319 2.2781 1.0148 1.0148 0.9522 0.5634 0.5634 0.2507 0.2507 0.3717 0.4474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.94962145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59695157 PAW double counting = 9135.62350803 -9147.77050821 entropy T*S EENTRO = -0.05333355 eigenvalues EBANDS = -1200.60679307 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53660213 eV energy without entropy = -59.48326859 energy(sigma->0) = -59.51882428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.1328157E-01 (-0.1813467E-03) number of electron 75.9999949 magnetization augmentation part 11.1747929 magnetization Broyden mixing: rms(total) = 0.15467E+00 rms(broyden)= 0.15455E+00 rms(prec ) = 0.24141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 3.1109 2.4042 1.8359 0.9684 0.8822 0.8822 0.5871 0.5871 0.2507 0.2507 0.3673 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.78659652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59693393 PAW double counting = 9133.58566220 -9145.72993974 entropy T*S EENTRO = -0.08170754 eigenvalues EBANDS = -1200.73086743 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52332056 eV energy without entropy = -59.44161302 energy(sigma->0) = -59.49608472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.9837787E-02 (-0.1565904E-02) number of electron 75.9999952 magnetization augmentation part 11.1299500 magnetization Broyden mixing: rms(total) = 0.22692E+00 rms(broyden)= 0.22575E+00 rms(prec ) = 0.35223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 3.3320 2.3893 2.0287 0.8599 0.8599 0.8702 0.8702 0.4940 0.4940 0.2507 0.2507 0.3635 0.3635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.52793701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59082706 PAW double counting = 9133.54842460 -9145.69252126 entropy T*S EENTRO = -0.13551391 eigenvalues EBANDS = -1200.93963236 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53315835 eV energy without entropy = -59.39764444 energy(sigma->0) = -59.48798705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) : 0.2865691E-02 (-0.4111860E-03) number of electron 75.9999951 magnetization augmentation part 11.1485498 magnetization Broyden mixing: rms(total) = 0.64675E-01 rms(broyden)= 0.64466E-01 rms(prec ) = 0.10088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 3.7028 2.4332 2.3032 1.0624 1.0624 0.9346 0.9346 0.6690 0.5209 0.5209 0.2507 0.2507 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.58478707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58898995 PAW double counting = 9139.68358450 -9151.83117379 entropy T*S EENTRO = -0.11661026 eigenvalues EBANDS = -1200.89349053 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53029266 eV energy without entropy = -59.41368240 energy(sigma->0) = -59.49142257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 884 total energy-change (2. order) :-0.3207985E-02 (-0.3321523E-04) number of electron 75.9999950 magnetization augmentation part 11.1533455 magnetization Broyden mixing: rms(total) = 0.23982E-01 rms(broyden)= 0.23736E-01 rms(prec ) = 0.37244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 4.0392 2.6952 2.3607 1.3557 1.0201 1.0201 0.9135 0.5790 0.5790 0.5114 0.5114 0.2507 0.2507 0.3725 0.3725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.57024701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58508836 PAW double counting = 9142.20350187 -9154.35246385 entropy T*S EENTRO = -0.11092647 eigenvalues EBANDS = -1200.91164807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53350065 eV energy without entropy = -59.42257417 energy(sigma->0) = -59.49652516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1515792E-02 (-0.1461649E-04) number of electron 75.9999950 magnetization augmentation part 11.1558731 magnetization Broyden mixing: rms(total) = 0.40410E-02 rms(broyden)= 0.34687E-02 rms(prec ) = 0.50731E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 5.0611 2.7340 2.1421 1.8310 0.9604 0.9604 0.9653 0.8091 0.8091 0.5200 0.5200 0.2507 0.2507 0.3762 0.3808 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.57218620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58353263 PAW double counting = 9144.52001519 -9156.67044577 entropy T*S EENTRO = -0.10782353 eigenvalues EBANDS = -1200.91130330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53501644 eV energy without entropy = -59.42719291 energy(sigma->0) = -59.49907526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.6874864E-03 (-0.6085095E-05) number of electron 75.9999950 magnetization augmentation part 11.1548342 magnetization Broyden mixing: rms(total) = 0.11361E-01 rms(broyden)= 0.11354E-01 rms(prec ) = 0.17640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 5.9467 2.8304 2.3123 1.8487 1.0113 1.0113 0.9889 0.7916 0.7916 0.7395 0.5198 0.5198 0.2507 0.2507 0.3729 0.3729 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.56874635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58277975 PAW double counting = 9145.30519797 -9157.45687759 entropy T*S EENTRO = -0.10911970 eigenvalues EBANDS = -1200.91213253 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53570392 eV energy without entropy = -59.42658422 energy(sigma->0) = -59.49933069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2245032E-03 (-0.1080974E-04) number of electron 75.9999950 magnetization augmentation part 11.1586090 magnetization Broyden mixing: rms(total) = 0.20782E-01 rms(broyden)= 0.20703E-01 rms(prec ) = 0.32325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 6.3185 3.0120 2.5225 1.9727 1.3163 1.0197 1.0197 1.0308 0.8137 0.8137 0.5186 0.5186 0.2507 0.2507 0.5542 0.3720 0.3720 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.58505651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58248690 PAW double counting = 9145.46197712 -9157.61368819 entropy T*S EENTRO = -0.10432681 eigenvalues EBANDS = -1200.90051547 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53592843 eV energy without entropy = -59.43160162 energy(sigma->0) = -59.50115282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.1108610E-03 (-0.2011707E-05) number of electron 75.9999950 magnetization augmentation part 11.1577497 magnetization Broyden mixing: rms(total) = 0.13346E-01 rms(broyden)= 0.13345E-01 rms(prec ) = 0.20832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 6.6427 3.2918 2.5841 1.9246 1.7117 0.9422 0.9422 0.9458 0.8731 0.8731 0.6243 0.5189 0.5189 0.2507 0.2507 0.5062 0.3724 0.3724 0.3357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.58822654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58268060 PAW double counting = 9145.28010411 -9157.43152849 entropy T*S EENTRO = -0.10545472 eigenvalues EBANDS = -1200.89680878 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53603929 eV energy without entropy = -59.43058457 energy(sigma->0) = -59.50088771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4689832E-04 (-0.3155523E-05) number of electron 75.9999950 magnetization augmentation part 11.1557194 magnetization Broyden mixing: rms(total) = 0.39292E-02 rms(broyden)= 0.38021E-02 rms(prec ) = 0.58999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 6.9288 3.3149 2.6382 2.0474 1.9767 0.9746 0.9746 0.9945 0.9945 0.7629 0.7629 0.5185 0.5185 0.5609 0.2507 0.2507 0.3752 0.3690 0.3583 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.58473671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58281420 PAW double counting = 9144.99239482 -9157.14364023 entropy T*S EENTRO = -0.10801415 eigenvalues EBANDS = -1200.89809865 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53608619 eV energy without entropy = -59.42807203 energy(sigma->0) = -59.50008147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.8588897E-04 (-0.8082281E-06) number of electron 75.9999950 magnetization augmentation part 11.1548250 magnetization Broyden mixing: rms(total) = 0.11350E-01 rms(broyden)= 0.11332E-01 rms(prec ) = 0.17677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 7.3639 3.9011 2.7496 2.3432 1.7870 1.1477 1.1477 1.0600 0.9651 0.9651 0.7982 0.7982 0.5192 0.5192 0.5708 0.2507 0.2507 0.3721 0.3721 0.3469 0.3345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.58252814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58274990 PAW double counting = 9144.66394381 -9156.81505192 entropy T*S EENTRO = -0.10912638 eigenvalues EBANDS = -1200.89935388 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53617208 eV energy without entropy = -59.42704570 energy(sigma->0) = -59.49979662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2474494E-04 (-0.1528074E-05) number of electron 75.9999950 magnetization augmentation part 11.1562976 magnetization Broyden mixing: rms(total) = 0.12063E-02 rms(broyden)= 0.10563E-02 rms(prec ) = 0.16531E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 7.4861 4.1868 2.6120 2.4324 1.6959 1.6959 1.0616 1.0616 1.0052 1.0052 0.9287 0.8078 0.8078 0.5192 0.5192 0.5662 0.2507 0.2507 0.3721 0.3721 0.3461 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.58654826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58256249 PAW double counting = 9144.63368301 -9156.78474564 entropy T*S EENTRO = -0.10729888 eigenvalues EBANDS = -1200.89699459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53614733 eV energy without entropy = -59.42884845 energy(sigma->0) = -59.50038104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.3238673E-04 (-0.1055098E-06) number of electron 75.9999950 magnetization augmentation part 11.1562751 magnetization Broyden mixing: rms(total) = 0.88174E-03 rms(broyden)= 0.87537E-03 rms(prec ) = 0.13681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 7.6181 4.3304 2.7659 2.4461 2.1469 1.5841 1.0964 1.0964 1.0821 1.0821 0.7876 0.7876 0.8548 0.8548 0.5193 0.5193 0.2507 0.2507 0.5653 0.3722 0.3722 0.3347 0.3454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1452.89069075 -Hartree energ DENC = -7066.58736261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58255352 PAW double counting = 9144.54312818 -9156.69416750 entropy T*S EENTRO = -0.10732593 eigenvalues EBANDS = -1200.89619991 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53617972 eV energy without entropy = -59.42885379 energy(sigma->0) = -59.50040441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.7493453E-05 (-0.6773745E-07) number of electron 75.9999950 magnetization augmentation part 11.1562751 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 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450.11810 -30.02209 156.78668 -108.44703 E(xc) -407.22722 -407.74884 -408.03926 0.21601 -0.04967 -0.35231 Local -3942.40628 -7884.52260 39.02662 15.38189 -330.72343 279.79469 n-local -301.77562 -309.05975 -300.54939 0.87119 1.54118 -0.06589 augment 148.77469 154.16695 149.94965 -1.72280 -0.23744 1.42185 Kinetic 1598.94059 1647.93111 1612.77771 -12.93264 -2.95043 12.62577 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4597002 -8.7118316 -10.8181812 1.2160263 0.2889888 0.2571303 in kB -16.7582945 -13.9578990 -17.3326446 1.9482898 0.4630113 0.4119683 external PRESSURE = -16.0162794 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 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0.933E+01 -.457E+01 0.171E-12 0.853E-13 0.114E-12 -.661E+01 -.930E+01 0.459E+01 0.214E-01 -.142E-01 -.180E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05394 7.68061 5.44964 0.072172 -0.046520 0.076413 3.01450 3.64788 5.01947 -0.189755 -0.170999 -0.212855 4.06467 6.14788 5.59356 0.141141 0.274706 0.275149 3.21328 8.27289 3.99291 -0.053257 0.048182 0.062901 3.70899 8.60538 6.55389 -0.064160 0.171103 -0.035540 1.53793 7.40438 5.79404 0.196320 0.063391 -0.052124 2.07445 4.76284 5.66583 -0.129887 -0.019589 -0.177753 3.57401 2.78278 6.20153 0.102021 -0.259420 0.160516 5.26377 6.47830 5.04395 0.128775 0.153004 -0.056578 2.05847 2.84523 4.05211 -0.115905 -0.370982 0.017440 4.18137 4.15534 4.07579 -0.099545 0.177854 -0.071245 6.49865 2.94400 5.02999 0.012079 -0.020732 0.013675 ----------------------------------------------------------------------------------- total drift: 0.003686 0.017049 0.003699 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5361872104 eV energy without entropy= -59.4285949510 energy(sigma->0) = -59.50032312 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.636 0.940 0.486 2.062 2 0.613 0.958 0.560 2.132 3 1.089 1.809 0.028 2.925 4 1.477 3.742 0.006 5.225 5 1.477 3.741 0.006 5.224 6 1.477 3.742 0.006 5.226 7 1.476 3.751 0.006 5.233 8 1.475 3.752 0.006 5.234 9 1.497 3.627 0.015 5.139 10 1.474 3.754 0.006 5.235 11 1.478 3.744 0.006 5.228 12 1.495 3.551 0.000 5.046 -------------------------------------------------- tot 15.66 37.11 1.13 53.91 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): 202.789 User time (sec): 201.709 System time (sec): 1.080 Elapsed time (sec): 202.986 Maximum memory used (kb): 914852. Average memory used (kb): N/A Minor page faults: 209174 Major page faults: 0 Voluntary context switches: 3185