vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:41:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.305 0.769 0.544- 6 1.58 4 1.58 5 1.58 3 1.83 2 0.303 0.365 0.503- 8 1.57 10 1.58 11 1.59 7 1.60 3 0.404 0.615 0.555- 9 1.36 1 1.83 4 0.319 0.830 0.400- 1 1.58 5 0.373 0.858 0.655- 1 1.58 6 0.154 0.742 0.578- 1 1.58 7 0.207 0.473 0.572- 2 1.60 8 0.359 0.275 0.620- 2 1.57 9 0.525 0.648 0.502- 3 1.36 10 0.208 0.289 0.403- 2 1.58 11 0.421 0.414 0.409- 2 1.59 12 0.646 0.294 0.507- 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) 0.305025200 0.768504660 0.544029010 0.302666780 0.364986740 0.503454100 0.404485400 0.615179690 0.554739860 0.319393410 0.830015230 0.399525820 0.372754330 0.858037240 0.655217960 0.153570200 0.741774400 0.578490980 0.207139950 0.473278920 0.571625620 0.359176540 0.275191530 0.619608800 0.525450310 0.647833050 0.501636520 0.207887200 0.289038270 0.402685070 0.420697210 0.414459980 0.409282520 0.646157170 0.294452130 0.506974470 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) 0.30502520 0.76850466 0.54402901 0.30266678 0.36498674 0.50345410 0.40448540 0.61517969 0.55473986 0.31939341 0.83001523 0.39952582 0.37275433 0.85803724 0.65521796 0.15357020 0.74177440 0.57849098 0.20713995 0.47327892 0.57162562 0.35917654 0.27519153 0.61960880 0.52545031 0.64783305 0.50163652 0.20788720 0.28903827 0.40268507 0.42069721 0.41445998 0.40928252 0.64615717 0.29445213 0.50697447 position of ions in cartesian coordinates (Angst): 3.05025200 7.68504660 5.44029010 3.02666780 3.64986740 5.03454100 4.04485400 6.15179690 5.54739860 3.19393410 8.30015230 3.99525820 3.72754330 8.58037240 6.55217960 1.53570200 7.41774400 5.78490980 2.07139950 4.73278920 5.71625620 3.59176540 2.75191530 6.19608800 5.25450310 6.47833050 5.01636520 2.07887200 2.89038270 4.02685070 4.20697210 4.14459980 4.09282520 6.46157170 2.94452130 5.06974470 -------------------------------------------------------------------------------------------------------- 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 2269 Maximum index for augmentation-charges 4067 (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) : 0.7868590E+03 (-0.2595445E+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 = 1462.08520510 -Hartree energ DENC = -6961.88229846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64225528 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00213377 eigenvalues EBANDS = -460.79789205 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.85900476 eV energy without entropy = 786.86113852 energy(sigma->0) = 786.85971601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6877030E+03 (-0.6719660E+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 = 1462.08520510 -Hartree energ DENC = -6961.88229846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64225528 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01480306 eigenvalues EBANDS = -1148.48823968 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.15598783 eV energy without entropy = 99.17079089 energy(sigma->0) = 99.16092218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1611948E+03 (-0.1605516E+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 = 1462.08520510 -Hartree energ DENC = -6961.88229846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64225528 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00306777 eigenvalues EBANDS = -1309.70092139 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.03882305 eV energy without entropy = -62.04189082 energy(sigma->0) = -62.03984564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4356043E+01 (-0.4342928E+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 = 1462.08520510 -Hartree energ DENC = -6961.88229846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64225528 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165203 eigenvalues EBANDS = -1314.06554828 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.39486569 eV energy without entropy = -66.40651771 energy(sigma->0) = -66.39874970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.8909252E-01 (-0.8894264E-01) number of electron 76.0000150 magnetization augmentation part 12.0792712 magnetization Broyden mixing: rms(total) = 0.20816E+01 rms(broyden)= 0.20777E+01 rms(prec ) = 0.25608E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -6961.88229846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64225528 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159624 eigenvalues EBANDS = -1314.15458502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.48395821 eV energy without entropy = -66.49555445 energy(sigma->0) = -66.48782362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1902394E+01 (-0.9402299E+01) number of electron 76.0000172 magnetization augmentation part 10.9993695 magnetization Broyden mixing: rms(total) = 0.20046E+01 rms(broyden)= 0.20012E+01 rms(prec ) = 0.26729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5274 0.5274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7060.92150381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61650526 PAW double counting = 6563.15120566 -6578.10220147 entropy T*S EENTRO = -0.14713590 eigenvalues EBANDS = -1216.99614274 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.58156411 eV energy without entropy = -64.43442822 energy(sigma->0) = -64.53251881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3301491E+01 (-0.3695811E+01) number of electron 76.0000135 magnetization augmentation part 11.3004703 magnetization Broyden mixing: rms(total) = 0.10667E+01 rms(broyden)= 0.10626E+01 rms(prec ) = 0.14527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 1.3627 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7061.21659602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30554054 PAW double counting = 7067.37315865 -7081.33613633 entropy T*S EENTRO = 0.01159690 eigenvalues EBANDS = -1214.23534597 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.28007336 eV energy without entropy = -61.29167025 energy(sigma->0) = -61.28393899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) : 0.1816923E+01 (-0.1354526E+00) number of electron 76.0000150 magnetization augmentation part 11.1449241 magnetization Broyden mixing: rms(total) = 0.35734E+00 rms(broyden)= 0.35623E+00 rms(prec ) = 0.39324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 1.8732 1.0273 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7070.70803955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15453217 PAW double counting = 8174.83057090 -8188.03873052 entropy T*S EENTRO = -0.10393113 eigenvalues EBANDS = -1204.41526120 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46315045 eV energy without entropy = -59.35921932 energy(sigma->0) = -59.42850674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2051936E-01 (-0.3781159E-01) number of electron 76.0000151 magnetization augmentation part 11.1246973 magnetization Broyden mixing: rms(total) = 0.49769E+00 rms(broyden)= 0.49211E+00 rms(prec ) = 0.64696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 1.9580 1.0565 0.3414 0.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7072.87366669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38926071 PAW double counting = 8985.32731620 -8997.71197262 entropy T*S EENTRO = -0.12325105 eigenvalues EBANDS = -1203.30906525 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48366981 eV energy without entropy = -59.36041876 energy(sigma->0) = -59.44258612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.7843976E-01 (-0.5580332E-01) number of electron 76.0000136 magnetization augmentation part 11.2490218 magnetization Broyden mixing: rms(total) = 0.71327E+00 rms(broyden)= 0.70929E+00 rms(prec ) = 0.11184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 2.3105 0.9572 0.9572 0.3232 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7074.04435794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46285031 PAW double counting = 9062.00095281 -9074.30633349 entropy T*S EENTRO = 0.07478363 eigenvalues EBANDS = -1202.56771377 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56210956 eV energy without entropy = -59.63689320 energy(sigma->0) = -59.58703744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) :-0.6912161E+00 (-0.1289079E+01) number of electron 76.0000170 magnetization augmentation part 11.0201465 magnetization Broyden mixing: rms(total) = 0.12465E+01 rms(broyden)= 0.12424E+01 rms(prec ) = 0.19065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 2.3490 1.1263 1.1263 0.3173 0.3173 0.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7074.74809057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60639286 PAW double counting = 9188.67228830 -9200.88301429 entropy T*S EENTRO = -0.14813685 eigenvalues EBANDS = -1202.57047397 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.25332565 eV energy without entropy = -60.10518880 energy(sigma->0) = -60.20394670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.8060736E+00 (-0.2781624E-01) number of electron 76.0000161 magnetization augmentation part 11.0736919 magnetization Broyden mixing: rms(total) = 0.72007E+00 rms(broyden)= 0.71986E+00 rms(prec ) = 0.11100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8263 2.3597 1.2435 1.0697 0.3391 0.3391 0.2165 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.23189319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66092300 PAW double counting = 9189.01806358 -9201.20741886 entropy T*S EENTRO = -0.15820305 eigenvalues EBANDS = -1200.34643242 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44725205 eV energy without entropy = -59.28904900 energy(sigma->0) = -59.39451770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.2503942E-01 (-0.3761454E-01) number of electron 76.0000144 magnetization augmentation part 11.1846958 magnetization Broyden mixing: rms(total) = 0.25354E+00 rms(broyden)= 0.24676E+00 rms(prec ) = 0.39055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8605 2.4387 1.6021 0.9977 0.6758 0.3713 0.3378 0.2304 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.53550384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64788231 PAW double counting = 9182.59444290 -9194.77420521 entropy T*S EENTRO = -0.06105279 eigenvalues EBANDS = -1200.11148489 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42221263 eV energy without entropy = -59.36115984 energy(sigma->0) = -59.40186170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.5992338E-01 (-0.5937267E-03) number of electron 76.0000143 magnetization augmentation part 11.1971154 magnetization Broyden mixing: rms(total) = 0.33127E+00 rms(broyden)= 0.33086E+00 rms(prec ) = 0.52107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 2.5233 2.1176 1.0361 0.8904 0.8904 0.3470 0.3470 0.2277 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.67092870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62396620 PAW double counting = 9167.82862170 -9179.98289943 entropy T*S EENTRO = -0.04309436 eigenvalues EBANDS = -1200.05551029 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48213600 eV energy without entropy = -59.43904164 energy(sigma->0) = -59.46777122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.1942154E-01 (-0.1562489E-02) number of electron 76.0000149 magnetization augmentation part 11.1545588 magnetization Broyden mixing: rms(total) = 0.32466E-01 rms(broyden)= 0.27341E-01 rms(prec ) = 0.38328E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 2.6088 2.1837 1.0466 0.9019 0.9019 0.5235 0.3482 0.3482 0.2287 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.68036125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63888928 PAW double counting = 9139.17744311 -9151.33360171 entropy T*S EENTRO = -0.10835321 eigenvalues EBANDS = -1199.97443957 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46271447 eV energy without entropy = -59.35436126 energy(sigma->0) = -59.42659673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) :-0.1917114E-01 (-0.9173079E-03) number of electron 76.0000144 magnetization augmentation part 11.1858673 magnetization Broyden mixing: rms(total) = 0.24076E+00 rms(broyden)= 0.24048E+00 rms(prec ) = 0.37555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 2.7053 2.1196 1.2417 1.0472 1.0472 0.7436 0.2286 0.2286 0.4397 0.3468 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.60169506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62243249 PAW double counting = 9138.11959954 -9150.27109500 entropy T*S EENTRO = -0.06391267 eigenvalues EBANDS = -1200.10492380 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48188561 eV energy without entropy = -59.41797295 energy(sigma->0) = -59.46058139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.9735560E-02 (-0.3181999E-03) number of electron 76.0000147 magnetization augmentation part 11.1676642 magnetization Broyden mixing: rms(total) = 0.88720E-01 rms(broyden)= 0.88459E-01 rms(prec ) = 0.13789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 3.6063 2.4126 2.0864 0.9310 0.9310 0.8994 0.8994 0.2286 0.2286 0.3477 0.3477 0.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.46877358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62299708 PAW double counting = 9141.38820858 -9153.53827662 entropy T*S EENTRO = -0.09225024 eigenvalues EBANDS = -1200.20176417 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47215005 eV energy without entropy = -59.37989981 energy(sigma->0) = -59.44139997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.9403184E-02 (-0.1114719E-02) number of electron 76.0000152 magnetization augmentation part 11.1354612 magnetization Broyden mixing: rms(total) = 0.18297E+00 rms(broyden)= 0.18218E+00 rms(prec ) = 0.28439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 3.7346 2.4151 2.1991 0.9475 0.9475 0.9127 0.9127 0.2286 0.2286 0.3487 0.3487 0.3639 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.29893076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61716954 PAW double counting = 9143.26697964 -9155.42010222 entropy T*S EENTRO = -0.12951711 eigenvalues EBANDS = -1200.33486121 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48155324 eV energy without entropy = -59.35203613 energy(sigma->0) = -59.43838087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) : 0.3021294E-02 (-0.8182768E-03) number of electron 76.0000148 magnetization augmentation part 11.1622370 magnetization Broyden mixing: rms(total) = 0.44244E-01 rms(broyden)= 0.43157E-01 rms(prec ) = 0.67002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 3.9141 2.5829 2.3149 1.1408 1.1408 0.8985 0.8985 0.7553 0.2286 0.2286 0.5004 0.3473 0.3473 0.3694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.32092501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61240670 PAW double counting = 9147.75615017 -9159.90971482 entropy T*S EENTRO = -0.09965519 eigenvalues EBANDS = -1200.33450268 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47853194 eV energy without entropy = -59.37887676 energy(sigma->0) = -59.44531355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.3245885E-02 (-0.2238158E-04) number of electron 76.0000148 magnetization augmentation part 11.1601023 magnetization Broyden mixing: rms(total) = 0.24892E-01 rms(broyden)= 0.24872E-01 rms(prec ) = 0.38564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 4.5483 2.8402 2.2517 1.8015 0.9975 0.9975 0.8360 0.8360 0.2286 0.2286 0.4791 0.3472 0.3472 0.3663 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.30386491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60978904 PAW double counting = 9148.80670213 -9160.96149586 entropy T*S EENTRO = -0.10248499 eigenvalues EBANDS = -1200.34813212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48177783 eV energy without entropy = -59.37929284 energy(sigma->0) = -59.44761616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1152772E-03 (-0.9066077E-05) number of electron 76.0000149 magnetization augmentation part 11.1569558 magnetization Broyden mixing: rms(total) = 0.26760E-02 rms(broyden)= 0.22784E-02 rms(prec ) = 0.36042E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2544 5.8485 2.8671 2.3247 1.8681 1.0443 1.0443 1.0265 0.8090 0.8090 0.5515 0.2286 0.2286 0.3473 0.3473 0.3783 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.29965260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60980963 PAW double counting = 9149.02506165 -9161.18049243 entropy T*S EENTRO = -0.10640216 eigenvalues EBANDS = -1200.34792608 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48189311 eV energy without entropy = -59.37549094 energy(sigma->0) = -59.44642572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.6478186E-03 (-0.6452287E-05) number of electron 76.0000149 magnetization augmentation part 11.1580615 magnetization Broyden mixing: rms(total) = 0.81483E-02 rms(broyden)= 0.81399E-02 rms(prec ) = 0.12691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 6.0181 2.9504 2.3635 2.1204 1.1043 1.1043 0.9679 0.8705 0.8705 0.8069 0.5369 0.2286 0.2286 0.3473 0.3473 0.3760 0.3449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.30997367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60923622 PAW double counting = 9150.62352637 -9162.77946125 entropy T*S EENTRO = -0.10495643 eigenvalues EBANDS = -1200.33862105 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48254092 eV energy without entropy = -59.37758450 energy(sigma->0) = -59.44755545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1340733E-03 (-0.1156918E-05) number of electron 76.0000149 magnetization augmentation part 11.1573562 magnetization Broyden mixing: rms(total) = 0.19814E-02 rms(broyden)= 0.19554E-02 rms(prec ) = 0.31254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 6.7308 3.2286 2.4825 2.0836 1.6959 1.0930 1.0930 0.9995 0.9995 0.8099 0.8099 0.5440 0.2286 0.2286 0.3473 0.3473 0.3763 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.30913409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60905598 PAW double counting = 9149.73516606 -9161.89079811 entropy T*S EENTRO = -0.10586194 eigenvalues EBANDS = -1200.33881179 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48267500 eV energy without entropy = -59.37681306 energy(sigma->0) = -59.44738769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1278174E-03 (-0.7980921E-06) number of electron 76.0000149 magnetization augmentation part 11.1575894 magnetization Broyden mixing: rms(total) = 0.35732E-02 rms(broyden)= 0.35730E-02 rms(prec ) = 0.55852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 7.0266 3.5120 2.6534 2.2021 1.9501 0.9831 0.9831 1.0224 1.0224 0.8197 0.8197 0.8287 0.2286 0.2286 0.5425 0.3473 0.3473 0.3762 0.3449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.30873202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60882230 PAW double counting = 9149.27253344 -9161.42773152 entropy T*S EENTRO = -0.10562833 eigenvalues EBANDS = -1200.33977557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48280282 eV energy without entropy = -59.37717449 energy(sigma->0) = -59.44759337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2382072E-04 (-0.3613219E-06) number of electron 76.0000149 magnetization augmentation part 11.1571073 magnetization Broyden mixing: rms(total) = 0.48534E-03 rms(broyden)= 0.42920E-03 rms(prec ) = 0.63516E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 7.2969 3.7614 2.7234 2.2250 1.9769 1.0934 1.0934 0.9693 0.9693 1.0211 0.8182 0.8182 0.2286 0.2286 0.5404 0.3473 0.3473 0.3447 0.3760 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.31109594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60899315 PAW double counting = 9149.12048506 -9161.27570557 entropy T*S EENTRO = -0.10621169 eigenvalues EBANDS = -1200.33700053 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48282664 eV energy without entropy = -59.37661495 energy(sigma->0) = -59.44742274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.1004706E-04 (-0.7399554E-07) number of electron 76.0000149 magnetization augmentation part 11.1572275 magnetization Broyden mixing: rms(total) = 0.68783E-03 rms(broyden)= 0.68683E-03 rms(prec ) = 0.10695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 7.4737 4.0971 2.8069 2.3687 1.7691 1.4019 1.4019 1.1459 1.0194 1.0194 0.8622 0.8319 0.8319 0.5428 0.2286 0.2286 0.3473 0.3473 0.3762 0.3448 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.31288348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60902142 PAW double counting = 9149.11224155 -9161.26747273 entropy T*S EENTRO = -0.10605749 eigenvalues EBANDS = -1200.33539484 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48283668 eV energy without entropy = -59.37677919 energy(sigma->0) = -59.44748419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1111116E-04 (-0.6260923E-07) number of electron 76.0000149 magnetization augmentation part 11.1572651 magnetization Broyden mixing: rms(total) = 0.10719E-02 rms(broyden)= 0.10716E-02 rms(prec ) = 0.16690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 7.5903 4.3975 2.9106 2.4623 2.0217 1.7322 1.0527 1.0527 1.0636 1.0636 0.9134 0.9134 0.8277 0.8277 0.5432 0.2286 0.2286 0.3473 0.3473 0.3762 0.3448 0.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.31577240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60907971 PAW double counting = 9149.09795945 -9161.25321952 entropy T*S EENTRO = -0.10599864 eigenvalues EBANDS = -1200.33260528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48284779 eV energy without entropy = -59.37684916 energy(sigma->0) = -59.44751491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.4833403E-05 (-0.1329096E-06) number of electron 76.0000149 magnetization augmentation part 11.1572651 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1462.08520510 -Hartree energ DENC = -7076.31672804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60915131 PAW double counting = 9149.11809309 -9161.27337063 entropy T*S EENTRO = -0.10644614 eigenvalues EBANDS = -1200.33126110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy 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11.99403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3982361 -8.4558131 -10.8262314 1.3734896 0.3669438 0.3118851 in kB -16.6598181 -13.5477121 -17.3455426 2.2005740 0.5879091 0.4996953 external PRESSURE = -15.8510243 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.637 0.947 0.493 2.078 2 0.612 0.952 0.554 2.118 3 1.087 1.816 0.028 2.930 4 1.477 3.744 0.006 5.227 5 1.477 3.741 0.006 5.225 6 1.477 3.743 0.006 5.227 7 1.476 3.750 0.006 5.231 8 1.475 3.750 0.006 5.232 9 1.497 3.626 0.015 5.138 10 1.474 3.755 0.006 5.235 11 1.478 3.742 0.006 5.226 12 1.495 3.549 0.000 5.045 -------------------------------------------------- tot 15.66 37.12 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): 200.172 User time (sec): 199.100 System time (sec): 1.072 Elapsed time (sec): 200.579 Maximum memory used (kb): 921844. Average memory used (kb): N/A Minor page faults: 186056 Major page faults: 0 Voluntary context switches: 4932