vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 04:36:40 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.306 0.767 0.546- 6 1.57 4 1.58 5 1.58 3 1.83 2 0.301 0.365 0.501- 8 1.58 10 1.58 11 1.59 7 1.60 3 0.407 0.615 0.562- 9 1.36 1 1.83 4 0.322 0.826 0.400- 1 1.58 5 0.370 0.862 0.655- 1 1.58 6 0.155 0.740 0.579- 1 1.57 7 0.206 0.478 0.564- 2 1.60 8 0.357 0.280 0.621- 2 1.58 9 0.527 0.648 0.506- 3 1.36 10 0.205 0.282 0.406- 2 1.58 11 0.418 0.417 0.407- 2 1.59 12 0.650 0.295 0.501- 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) 0.306075690 0.767059080 0.545513880 0.300852050 0.364839030 0.500733580 0.407461070 0.615114050 0.562278330 0.321875510 0.826031520 0.399657060 0.369900210 0.861573350 0.655053850 0.154779750 0.740069470 0.579424860 0.206252830 0.477557440 0.563757790 0.357446640 0.279582740 0.621163670 0.527058900 0.647592340 0.505946270 0.204851540 0.281706320 0.406491080 0.417851410 0.417043350 0.406618000 0.649998090 0.294583180 0.500632360 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) 0.30607569 0.76705908 0.54551388 0.30085205 0.36483903 0.50073358 0.40746107 0.61511405 0.56227833 0.32187551 0.82603152 0.39965706 0.36990021 0.86157335 0.65505385 0.15477975 0.74006947 0.57942486 0.20625283 0.47755744 0.56375779 0.35744664 0.27958274 0.62116367 0.52705890 0.64759234 0.50594627 0.20485154 0.28170632 0.40649108 0.41785141 0.41704335 0.40661800 0.64999809 0.29458318 0.50063236 position of ions in cartesian coordinates (Angst): 3.06075690 7.67059080 5.45513880 3.00852050 3.64839030 5.00733580 4.07461070 6.15114050 5.62278330 3.21875510 8.26031520 3.99657060 3.69900210 8.61573350 6.55053850 1.54779750 7.40069470 5.79424860 2.06252830 4.77557440 5.63757790 3.57446640 2.79582740 6.21163670 5.27058900 6.47592340 5.05946270 2.04851540 2.81706320 4.06491080 4.17851410 4.17043350 4.06618000 6.49998090 2.94583180 5.00632360 -------------------------------------------------------------------------------------------------------- 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 2270 Maximum index for augmentation-charges 4059 (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) : 0.7858931E+03 (-0.2595029E+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 = 1446.29633476 -Hartree energ DENC = -6947.32479020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57620401 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00525328 eigenvalues EBANDS = -460.46329773 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 785.89306620 eV energy without entropy = 785.89831949 energy(sigma->0) = 785.89481730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6882488E+03 (-0.6719683E+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 = 1446.29633476 -Hartree energ DENC = -6947.32479020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57620401 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00094554 eigenvalues EBANDS = -1148.71827553 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 97.64428723 eV energy without entropy = 97.64334168 energy(sigma->0) = 97.64397204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1598113E+03 (-0.1591136E+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 = 1446.29633476 -Hartree energ DENC = -6947.32479020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57620401 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00242697 eigenvalues EBANDS = -1308.53106377 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16701959 eV energy without entropy = -62.16944656 energy(sigma->0) = -62.16782858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4292843E+01 (-0.4282166E+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 = 1446.29633476 -Hartree energ DENC = -6947.32479020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57620401 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01167326 eigenvalues EBANDS = -1312.83315334 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.45986287 eV energy without entropy = -66.47153613 energy(sigma->0) = -66.46375396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.8389297E-01 (-0.8373244E-01) number of electron 76.0000000 magnetization augmentation part 12.0737639 magnetization Broyden mixing: rms(total) = 0.20696E+01 rms(broyden)= 0.20658E+01 rms(prec ) = 0.25490E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -6947.32479020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57620401 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159620 eigenvalues EBANDS = -1312.91696925 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.54375584 eV energy without entropy = -66.55535204 energy(sigma->0) = -66.54762124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) : 0.1922324E+01 (-0.9338026E+01) number of electron 75.9999964 magnetization augmentation part 10.9942315 magnetization Broyden mixing: rms(total) = 0.20001E+01 rms(broyden)= 0.19968E+01 rms(prec ) = 0.26706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5253 0.5253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7045.71586454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53606660 PAW double counting = 6548.06836583 -6563.00142372 entropy T*S EENTRO = -0.14766987 eigenvalues EBANDS = -1216.38974444 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.62143161 eV energy without entropy = -64.47376173 energy(sigma->0) = -64.57220831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3252298E+01 (-0.3668553E+01) number of electron 75.9999998 magnetization augmentation part 11.2934876 magnetization Broyden mixing: rms(total) = 0.10612E+01 rms(broyden)= 0.10572E+01 rms(prec ) = 0.14469E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8485 1.3582 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7045.95379338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22024246 PAW double counting = 7042.15696010 -7056.09989319 entropy T*S EENTRO = 0.01159664 eigenvalues EBANDS = -1213.73308506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.36913389 eV energy without entropy = -61.38073053 energy(sigma->0) = -61.37299944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1822421E+01 (-0.1281937E+00) number of electron 75.9999990 magnetization augmentation part 11.1549447 magnetization Broyden mixing: rms(total) = 0.35018E+00 rms(broyden)= 0.34946E+00 rms(prec ) = 0.41008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 1.9170 1.0192 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7054.97938963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05331236 PAW double counting = 8125.86128968 -8139.04038699 entropy T*S EENTRO = -0.08496444 eigenvalues EBANDS = -1204.38541262 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54671309 eV energy without entropy = -59.46174865 energy(sigma->0) = -59.51839161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5851184E+00 (-0.6251508E+00) number of electron 75.9999965 magnetization augmentation part 11.0203893 magnetization Broyden mixing: rms(total) = 0.13062E+01 rms(broyden)= 0.13012E+01 rms(prec ) = 0.19545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 1.9237 1.0635 0.3183 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7056.64436771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33090514 PAW double counting = 8960.13349742 -8972.46395378 entropy T*S EENTRO = -0.12615538 eigenvalues EBANDS = -1204.39059574 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.13183150 eV energy without entropy = -60.00567613 energy(sigma->0) = -60.08977971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.3413468E+00 (-0.8310782E+00) number of electron 75.9999998 magnetization augmentation part 11.2385866 magnetization Broyden mixing: rms(total) = 0.65976E+00 rms(broyden)= 0.65022E+00 rms(prec ) = 0.10113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 2.3458 1.0027 1.0027 0.3011 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7058.12991830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37343382 PAW double counting = 8971.89203209 -8984.19125180 entropy T*S EENTRO = 0.04911448 eigenvalues EBANDS = -1202.81273356 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.79048473 eV energy without entropy = -59.83959921 energy(sigma->0) = -59.80685622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 998 total energy-change (2. order) :-0.1314354E+00 (-0.6017116E+00) number of electron 75.9999970 magnetization augmentation part 11.0101070 magnetization Broyden mixing: rms(total) = 0.12645E+01 rms(broyden)= 0.12610E+01 rms(prec ) = 0.19399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 2.3620 1.1101 1.1101 0.3010 0.3010 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.01998505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54293887 PAW double counting = 9157.75530599 -9169.92653192 entropy T*S EENTRO = -0.12976855 eigenvalues EBANDS = -1201.17271804 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92192015 eV energy without entropy = -59.79215160 energy(sigma->0) = -59.87866397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.3785722E+00 (-0.2775569E+00) number of electron 75.9999998 magnetization augmentation part 11.2240882 magnetization Broyden mixing: rms(total) = 0.62434E+00 rms(broyden)= 0.61811E+00 rms(prec ) = 0.97541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 2.4053 1.4161 1.0118 0.6118 0.3068 0.3068 0.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7061.03714783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57744173 PAW double counting = 9139.94861121 -9152.12170289 entropy T*S EENTRO = 0.03868147 eigenvalues EBANDS = -1199.97807020 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54334797 eV energy without entropy = -59.58202944 energy(sigma->0) = -59.55624179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) : 0.3864903E-02 (-0.4481338E-02) number of electron 75.9999985 magnetization augmentation part 11.1368262 magnetization Broyden mixing: rms(total) = 0.12748E+00 rms(broyden)= 0.12506E+00 rms(prec ) = 0.18372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8277 2.3953 1.5280 0.9968 0.5450 0.4235 0.2981 0.2981 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.87470642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55217144 PAW double counting = 9125.95514306 -9138.10326906 entropy T*S EENTRO = -0.12215346 eigenvalues EBANDS = -1199.97550716 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53948307 eV energy without entropy = -59.41732960 energy(sigma->0) = -59.49876524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 921 total energy-change (2. order) :-0.3633583E-01 (-0.2909302E-02) number of electron 75.9999995 magnetization augmentation part 11.2004315 magnetization Broyden mixing: rms(total) = 0.40571E+00 rms(broyden)= 0.40493E+00 rms(prec ) = 0.63873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 2.5068 2.1249 1.0317 0.8731 0.8731 0.3033 0.3033 0.3487 0.1406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.78006810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52617713 PAW double counting = 9102.56175165 -9114.70115452 entropy T*S EENTRO = -0.02590666 eigenvalues EBANDS = -1200.18545694 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.57581890 eV energy without entropy = -59.54991224 energy(sigma->0) = -59.56718334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) : 0.1464901E-01 (-0.2583808E-03) number of electron 75.9999993 magnetization augmentation part 11.1950960 magnetization Broyden mixing: rms(total) = 0.35413E+00 rms(broyden)= 0.35412E+00 rms(prec ) = 0.55544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 2.6261 2.2587 1.2978 0.8907 0.8907 0.8711 0.3039 0.3039 0.3698 0.1405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.60296152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52734244 PAW double counting = 9080.39982110 -9092.52249417 entropy T*S EENTRO = -0.03974388 eigenvalues EBANDS = -1200.35197240 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56116989 eV energy without entropy = -59.52142601 energy(sigma->0) = -59.54792193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) : 0.1520328E-01 (-0.1147928E-02) number of electron 75.9999987 magnetization augmentation part 11.1495666 magnetization Broyden mixing: rms(total) = 0.40059E-01 rms(broyden)= 0.33781E-01 rms(prec ) = 0.51052E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 2.8408 2.2758 1.6633 0.9767 0.8537 0.8537 0.4805 0.3044 0.3044 0.3785 0.1405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.29785530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52570174 PAW double counting = 9070.82008349 -9082.93669938 entropy T*S EENTRO = -0.11228224 eigenvalues EBANDS = -1200.57375346 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54596660 eV energy without entropy = -59.43368437 energy(sigma->0) = -59.50853919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.1562574E-01 (-0.1525738E-03) number of electron 75.9999987 magnetization augmentation part 11.1588959 magnetization Broyden mixing: rms(total) = 0.51418E-01 rms(broyden)= 0.51363E-01 rms(prec ) = 0.79018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 2.8781 2.0531 2.0531 0.8888 0.8888 0.9167 0.9167 0.1405 0.3042 0.3042 0.3676 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.25504436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51442399 PAW double counting = 9075.40860227 -9087.52698497 entropy T*S EENTRO = -0.10027582 eigenvalues EBANDS = -1200.63115199 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56159234 eV energy without entropy = -59.46131652 energy(sigma->0) = -59.52816707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.1888343E-02 (-0.4898786E-04) number of electron 75.9999989 magnetization augmentation part 11.1636328 magnetization Broyden mixing: rms(total) = 0.94336E-01 rms(broyden)= 0.94285E-01 rms(prec ) = 0.14650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 3.6691 2.4041 2.2820 1.0326 1.0326 0.9105 0.9105 0.8898 0.1405 0.3042 0.3042 0.3634 0.3572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.25155765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51394982 PAW double counting = 9082.05996686 -9094.18141659 entropy T*S EENTRO = -0.09311350 eigenvalues EBANDS = -1200.64014816 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56348069 eV energy without entropy = -59.47036719 energy(sigma->0) = -59.53244285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) :-0.1168475E-02 (-0.3368385E-03) number of electron 75.9999986 magnetization augmentation part 11.1418547 magnetization Broyden mixing: rms(total) = 0.90652E-01 rms(broyden)= 0.90114E-01 rms(prec ) = 0.14117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 4.0715 2.5312 2.2793 1.1865 1.1865 0.9918 0.8895 0.8895 0.5603 0.1405 0.3042 0.3042 0.3737 0.3436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.11712175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51155246 PAW double counting = 9085.55534366 -9097.68080283 entropy T*S EENTRO = -0.12054914 eigenvalues EBANDS = -1200.74191011 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56464916 eV energy without entropy = -59.44410002 energy(sigma->0) = -59.52446611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.6776677E-03 (-0.6305800E-04) number of electron 75.9999987 magnetization augmentation part 11.1497543 magnetization Broyden mixing: rms(total) = 0.23151E-01 rms(broyden)= 0.23074E-01 rms(prec ) = 0.36223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 4.4155 2.7035 2.3353 1.7399 0.9963 0.9963 0.9025 0.9025 0.6859 0.1405 0.3042 0.3042 0.3962 0.3705 0.3454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.13046801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50940023 PAW double counting = 9087.48040955 -9099.60745110 entropy T*S EENTRO = -0.11134933 eigenvalues EBANDS = -1200.73470672 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56532683 eV energy without entropy = -59.45397750 energy(sigma->0) = -59.52821039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.6642252E-03 (-0.3747712E-05) number of electron 75.9999987 magnetization augmentation part 11.1515615 magnetization Broyden mixing: rms(total) = 0.82051E-02 rms(broyden)= 0.81012E-02 rms(prec ) = 0.12700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 5.3091 2.8335 2.1426 2.1426 0.9694 0.9694 0.9612 0.8869 0.8869 0.6976 0.1405 0.3042 0.3042 0.3704 0.3556 0.3368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.13233108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50845187 PAW double counting = 9087.86311056 -9099.99048264 entropy T*S EENTRO = -0.10913871 eigenvalues EBANDS = -1200.73443960 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56599106 eV energy without entropy = -59.45685235 energy(sigma->0) = -59.52961149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.4132645E-03 (-0.1710490E-05) number of electron 75.9999987 magnetization augmentation part 11.1512259 magnetization Broyden mixing: rms(total) = 0.11447E-01 rms(broyden)= 0.11445E-01 rms(prec ) = 0.17874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 6.4556 3.0642 2.2963 2.2963 1.5698 1.0508 1.0508 0.8829 0.8829 0.8410 0.7018 0.1405 0.3042 0.3042 0.3704 0.3539 0.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.12620043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50765436 PAW double counting = 9087.43096960 -9099.55833598 entropy T*S EENTRO = -0.10963660 eigenvalues EBANDS = -1200.73969382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56640432 eV energy without entropy = -59.45676772 energy(sigma->0) = -59.52985879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.3033696E-03 (-0.1028806E-04) number of electron 75.9999988 magnetization augmentation part 11.1550452 magnetization Broyden mixing: rms(total) = 0.20837E-01 rms(broyden)= 0.20756E-01 rms(prec ) = 0.32501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 6.5950 3.0926 2.5207 2.3193 1.8532 0.9073 0.9073 0.9572 0.9572 0.8355 0.8355 0.6534 0.1405 0.3042 0.3042 0.3706 0.3528 0.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.14789172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50755776 PAW double counting = 9086.90832246 -9099.03550619 entropy T*S EENTRO = -0.10479617 eigenvalues EBANDS = -1200.72323237 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56670769 eV energy without entropy = -59.46191152 energy(sigma->0) = -59.53177563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1678596E-04 (-0.5471203E-05) number of electron 75.9999987 magnetization augmentation part 11.1522141 magnetization Broyden mixing: rms(total) = 0.31584E-02 rms(broyden)= 0.30030E-02 rms(prec ) = 0.46294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 7.1123 3.5017 2.6361 2.0309 2.0309 1.2493 1.0240 1.0240 0.9715 0.8742 0.8742 0.6770 0.6770 0.1405 0.3042 0.3042 0.3706 0.3529 0.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.14328879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50789489 PAW double counting = 9086.53955536 -9098.66644062 entropy T*S EENTRO = -0.10838293 eigenvalues EBANDS = -1200.72486737 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56669090 eV energy without entropy = -59.45830797 energy(sigma->0) = -59.53056326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.9207777E-04 (-0.1029585E-05) number of electron 75.9999987 magnetization augmentation part 11.1532933 magnetization Broyden mixing: rms(total) = 0.61811E-02 rms(broyden)= 0.61729E-02 rms(prec ) = 0.96700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 7.4163 3.6954 2.7280 2.2788 2.2788 1.6405 0.9722 0.9722 0.9454 0.9454 0.8761 0.8761 0.7590 0.5978 0.1405 0.3042 0.3042 0.3707 0.3528 0.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.14732530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50778047 PAW double counting = 9086.63689417 -9098.76361114 entropy T*S EENTRO = -0.10702030 eigenvalues EBANDS = -1200.72233942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56678298 eV energy without entropy = -59.45976268 energy(sigma->0) = -59.53110955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.7787214E-05 (-0.3988198E-06) number of electron 75.9999987 magnetization augmentation part 11.1532933 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.29633476 -Hartree energ DENC = -7060.14543404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50774685 PAW double counting = 9086.54759859 -9098.67419854 entropy T*S EENTRO = -0.10788328 eigenvalues EBANDS = -1200.72345889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56679077 eV energy without entropy = -59.45890749 energy(sigma->0) = -59.53082968 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.4683 2 -96.0326 3 -76.8953 4 -86.4923 5 -86.4545 6 -86.4682 7 -86.0445 8 -85.7311 9 -88.2832 10 -85.6639 11 -85.9247 12 -83.2648 E-fermi : -7.0502 XC(G=0): -2.2547 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9741 2.00000 2 -31.1099 2.00000 3 -30.7136 2.00000 4 -30.4573 2.00000 5 -30.4256 2.00000 6 -29.9670 2.00000 7 -29.7563 2.00000 8 -29.6696 2.00000 9 -25.8150 2.00000 10 -20.7251 2.00000 11 -15.1014 2.00000 12 -14.2111 2.00000 13 -13.7464 2.00000 14 -13.2391 2.00000 15 -13.0115 2.00000 16 -12.6504 2.00000 17 -12.5394 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-1.75667 -0.27237 1.46219 Kinetic 1598.58759 1646.87193 1613.12021 -13.23453 -3.18670 12.94590 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7394340 -9.1114032 -11.3520378 1.2093196 0.5892009 0.2137118 in kB -17.2064777 -14.5980836 -18.1879775 1.9375444 0.9440044 0.3424042 external PRESSURE = -16.6641796 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.205E+02 -.336E+02 -.130E+02 -.195E+02 0.333E+02 0.133E+02 -.831E+00 0.428E+00 -.343E+00 0.268E-02 -.376E-02 0.383E-03 0.321E+02 0.596E+02 0.873E+01 -.331E+02 -.617E+02 -.927E+01 0.993E+00 0.175E+01 0.648E+00 -.357E-03 0.292E-02 0.168E-03 0.183E+02 0.392E+02 -.168E+03 -.335E+02 -.655E+02 0.186E+03 0.154E+02 0.265E+02 -.182E+02 -.415E-03 0.192E-02 -.726E-03 0.142E+02 -.182E+03 0.356E+03 -.920E+01 0.202E+03 -.403E+03 -.502E+01 -.193E+02 0.470E+02 0.150E-02 -.396E-02 0.131E-02 -.110E+03 -.225E+03 -.296E+03 0.130E+03 0.255E+03 0.332E+03 -.205E+02 -.303E+02 -.353E+02 0.842E-03 -.559E-02 -.677E-03 0.383E+03 -.721E+02 -.104E+03 -.433E+03 0.631E+02 0.115E+03 0.501E+02 0.904E+01 -.112E+02 0.456E-02 -.244E-02 0.199E-04 0.319E+03 -.339E+02 -.153E+03 -.349E+03 0.651E+02 0.173E+03 0.299E+02 -.313E+02 -.198E+02 0.465E-02 0.445E-02 -.615E-03 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5.00734 -0.057899 -0.270889 0.101490 4.07461 6.15114 5.62278 0.208104 0.176552 0.233405 3.21876 8.26032 3.99657 -0.030848 0.004100 0.056121 3.69900 8.61573 6.55054 -0.013533 0.178503 0.008510 1.54780 7.40069 5.79425 0.012005 0.008277 -0.004681 2.06253 4.77557 5.63758 0.006816 -0.144137 -0.264230 3.57447 2.79583 6.21164 -0.051556 0.006225 -0.197899 5.27059 6.47592 5.05946 0.090919 0.135392 -0.021799 2.04852 2.81706 4.06491 0.013318 -0.280937 0.042134 4.17851 4.17043 4.06618 -0.309579 0.061796 0.033436 6.49998 2.94583 5.00632 0.009053 -0.018354 0.015446 ----------------------------------------------------------------------------------- total drift: 0.010662 0.001649 -0.001271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5667907683 eV energy without entropy= -59.4589074888 energy(sigma->0) = -59.53082968 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.637 0.945 0.490 2.073 2 0.611 0.945 0.546 2.101 3 1.088 1.809 0.028 2.925 4 1.477 3.742 0.006 5.226 5 1.477 3.741 0.006 5.225 6 1.477 3.745 0.006 5.228 7 1.476 3.748 0.006 5.230 8 1.476 3.746 0.006 5.228 9 1.497 3.626 0.015 5.138 10 1.475 3.752 0.006 5.233 11 1.478 3.741 0.006 5.225 12 1.495 3.552 0.000 5.047 -------------------------------------------------- tot 15.66 37.09 1.12 53.88 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): 196.140 User time (sec): 195.164 System time (sec): 0.976 Elapsed time (sec): 196.246 Maximum memory used (kb): 912820. Average memory used (kb): N/A Minor page faults: 198247 Major page faults: 0 Voluntary context switches: 2821