vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:07:23 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 0.307 0.762 0.540- 4 1.58 5 1.58 6 1.59 3 1.77 2 0.298 0.397 0.537- 10 1.55 7 1.61 8 1.66 3 2.15 3 0.372 0.599 0.524- 9 1.43 1 1.77 2 2.15 4 0.315 0.844 0.405- 1 1.58 5 0.385 0.842 0.652- 1 1.58 6 0.155 0.742 0.583- 1 1.59 7 0.163 0.440 0.614- 2 1.61 8 0.349 0.275 0.637- 2 1.66 9 0.504 0.620 0.475- 3 1.43 10 0.269 0.334 0.399- 2 1.55 11 0.499 0.388 0.391- 12 1.58 12 0.608 0.330 0.490- 11 1.58 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) 0.306860280 0.761894240 0.539967990 0.297742590 0.397118520 0.536805830 0.372303150 0.598524000 0.524319030 0.314817910 0.843849770 0.404611820 0.384502360 0.842153220 0.652421140 0.155447940 0.742212970 0.582977770 0.163327580 0.439524250 0.614286950 0.348780370 0.275201500 0.637199890 0.504448000 0.620074490 0.475370110 0.269380300 0.333688760 0.398536070 0.499159350 0.388115420 0.390748110 0.607633920 0.330394660 0.490026040 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) 0.30686028 0.76189424 0.53996799 0.29774259 0.39711852 0.53680583 0.37230315 0.59852400 0.52431903 0.31481791 0.84384977 0.40461182 0.38450236 0.84215322 0.65242114 0.15544794 0.74221297 0.58297777 0.16332758 0.43952425 0.61428695 0.34878037 0.27520150 0.63719989 0.50444800 0.62007449 0.47537011 0.26938030 0.33368876 0.39853607 0.49915935 0.38811542 0.39074811 0.60763392 0.33039466 0.49002604 position of ions in cartesian coordinates (Angst): 3.06860280 7.61894240 5.39967990 2.97742590 3.97118520 5.36805830 3.72303150 5.98524000 5.24319030 3.14817910 8.43849770 4.04611820 3.84502360 8.42153220 6.52421140 1.55447940 7.42212970 5.82977770 1.63327580 4.39524250 6.14286950 3.48780370 2.75201500 6.37199890 5.04448000 6.20074490 4.75370110 2.69380300 3.33688760 3.98536070 4.99159350 3.88115420 3.90748110 6.07633920 3.30394660 4.90026040 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2270 Maximum index for augmentation-charges 4060 (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 : 896 total energy-change (2. order) : 0.7960676E+03 (-0.2569165E+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 = 1515.80932720 -Hartree energ DENC = -7032.64486726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.36045165 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00973357 eigenvalues EBANDS = -434.28093141 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 796.06758239 eV energy without entropy = 796.05784882 energy(sigma->0) = 796.06433787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6877647E+03 (-0.6712270E+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 = 1515.80932720 -Hartree energ DENC = -7032.64486726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.36045165 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00015301 eigenvalues EBANDS = -1122.03578448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.30284275 eV energy without entropy = 108.30299576 energy(sigma->0) = 108.30289375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1658974E+03 (-0.1650699E+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 = 1515.80932720 -Hartree energ DENC = -7032.64486726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.36045165 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00595211 eigenvalues EBANDS = -1287.93926371 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.59453136 eV energy without entropy = -57.60048348 energy(sigma->0) = -57.59651540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5426806E+01 (-0.5399142E+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 = 1515.80932720 -Hartree energ DENC = -7032.64486726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.36045165 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159910 eigenvalues EBANDS = -1293.37171653 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02133719 eV energy without entropy = -63.03293629 energy(sigma->0) = -63.02520356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.7017226E-01 (-0.7007908E-01) number of electron 75.9999958 magnetization augmentation part 11.8427851 magnetization Broyden mixing: rms(total) = 0.19758E+01 rms(broyden)= 0.19677E+01 rms(prec ) = 0.22919E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7032.64486726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.36045165 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1293.44188602 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.09150945 eV energy without entropy = -63.10310578 energy(sigma->0) = -63.09537490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.3085487E+01 (-0.4118214E+01) number of electron 76.0000079 magnetization augmentation part 11.4906483 magnetization Broyden mixing: rms(total) = 0.18268E+01 rms(broyden)= 0.18199E+01 rms(prec ) = 0.25778E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5581 0.5581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7118.92338023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14391304 PAW double counting = 6363.46087284 -6377.46056578 entropy T*S EENTRO = 0.01159716 eigenvalues EBANDS = -1207.78029001 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.00602199 eV energy without entropy = -60.01761915 energy(sigma->0) = -60.00988771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.5502541E+00 (-0.7569828E+01) number of electron 75.9999971 magnetization augmentation part 11.0308603 magnetization Broyden mixing: rms(total) = 0.10653E+01 rms(broyden)= 0.10554E+01 rms(prec ) = 0.12583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 1.3484 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7134.65930828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15786965 PAW double counting = 6782.99787164 -6797.14057019 entropy T*S EENTRO = 0.02307531 eigenvalues EBANDS = -1192.37653699 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45576788 eV energy without entropy = -59.47884319 energy(sigma->0) = -59.46345965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6484780E+00 (-0.8507593E-01) number of electron 75.9999968 magnetization augmentation part 11.0174382 magnetization Broyden mixing: rms(total) = 0.71005E+00 rms(broyden)= 0.70949E+00 rms(prec ) = 0.91336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 0.3485 0.9962 1.9939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7138.42658479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50728417 PAW double counting = 7725.85925264 -7738.85578788 entropy T*S EENTRO = 0.03085717 eigenvalues EBANDS = -1189.46414212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80728983 eV energy without entropy = -58.83814700 energy(sigma->0) = -58.81757555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) : 0.7162862E+00 (-0.2185041E+00) number of electron 75.9999974 magnetization augmentation part 11.0481433 magnetization Broyden mixing: rms(total) = 0.36388E+00 rms(broyden)= 0.36360E+00 rms(prec ) = 0.50404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0176 2.1079 0.9738 0.3377 0.6509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7139.40789642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68764522 PAW double counting = 8442.44475234 -8454.46679772 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1188.90213448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.09100368 eV energy without entropy = -58.10260008 energy(sigma->0) = -58.09486915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1406880E+00 (-0.1488772E-01) number of electron 75.9999974 magnetization augmentation part 11.0529831 magnetization Broyden mixing: rms(total) = 0.29299E+00 rms(broyden)= 0.29294E+00 rms(prec ) = 0.41573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 2.0799 0.3438 0.9518 0.8316 0.8316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7139.47362922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69251172 PAW double counting = 8492.36419087 -8504.29787347 entropy T*S EENTRO = 0.01267562 eigenvalues EBANDS = -1188.79002222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.95031571 eV energy without entropy = -57.96299133 energy(sigma->0) = -57.95454092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1007474E+00 (-0.4971720E-02) number of electron 75.9999975 magnetization augmentation part 11.0605521 magnetization Broyden mixing: rms(total) = 0.24630E+00 rms(broyden)= 0.24629E+00 rms(prec ) = 0.35495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 2.5109 2.5109 1.1117 1.0000 0.3424 0.5686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7139.15858488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.66963638 PAW double counting = 8470.85695073 -8482.77201900 entropy T*S EENTRO = 0.02758221 eigenvalues EBANDS = -1189.01496469 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.84956828 eV energy without entropy = -57.87715049 energy(sigma->0) = -57.85876235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1393168E+01 (-0.1629038E+01) number of electron 76.0000081 magnetization augmentation part 11.4205842 magnetization Broyden mixing: rms(total) = 0.16617E+01 rms(broyden)= 0.16520E+01 rms(prec ) = 0.24003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 2.3518 2.3518 1.0583 1.0583 0.3434 0.5690 0.1158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7139.06209501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63815920 PAW double counting = 8400.49468904 -8412.39213672 entropy T*S EENTRO = 0.01163808 eigenvalues EBANDS = -1190.47482160 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24273603 eV energy without entropy = -59.25437411 energy(sigma->0) = -59.24661539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) : 0.1427635E+01 (-0.2164076E-01) number of electron 76.0000057 magnetization augmentation part 11.3375310 magnetization Broyden mixing: rms(total) = 0.12173E+01 rms(broyden)= 0.12172E+01 rms(prec ) = 0.17725E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 2.3067 2.3067 1.0211 1.0211 0.5879 0.3416 0.3819 0.3819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7139.92540903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84368328 PAW double counting = 8401.70285059 -8413.62719497 entropy T*S EENTRO = -0.06105424 eigenvalues EBANDS = -1188.28980714 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.81510054 eV energy without entropy = -57.75404630 energy(sigma->0) = -57.79474913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1754361E+00 (-0.4695062E+00) number of electron 75.9999972 magnetization augmentation part 11.0546990 magnetization Broyden mixing: rms(total) = 0.32260E+00 rms(broyden)= 0.28809E+00 rms(prec ) = 0.41884E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0003 2.4485 1.7075 1.1700 0.9581 0.9581 0.5829 0.3418 0.4178 0.4178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7140.62158909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87974978 PAW double counting = 8412.59395327 -8424.51181712 entropy T*S EENTRO = 0.04096811 eigenvalues EBANDS = -1187.56276032 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.63966439 eV energy without entropy = -57.68063250 energy(sigma->0) = -57.65332043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2316913E+00 (-0.3081485E-02) number of electron 75.9999978 magnetization augmentation part 11.0743594 magnetization Broyden mixing: rms(total) = 0.16962E+00 rms(broyden)= 0.16869E+00 rms(prec ) = 0.24495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 2.3747 1.9780 1.1217 1.1217 0.9885 0.7467 0.6065 0.3417 0.4094 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.11444778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75914177 PAW double counting = 8443.19608770 -8455.08549499 entropy T*S EENTRO = 0.00407831 eigenvalues EBANDS = -1187.17255167 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.87135567 eV energy without entropy = -57.87543398 energy(sigma->0) = -57.87271510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1396869E-01 (-0.7666524E-03) number of electron 75.9999985 magnetization augmentation part 11.0938034 magnetization Broyden mixing: rms(total) = 0.57134E-01 rms(broyden)= 0.56729E-01 rms(prec ) = 0.83411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 2.4411 1.9901 1.3067 1.3067 0.9427 0.9427 0.9052 0.3417 0.5940 0.4096 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.20914662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76311499 PAW double counting = 8439.41411132 -8451.30266210 entropy T*S EENTRO = -0.02314500 eigenvalues EBANDS = -1187.04149054 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.85738697 eV energy without entropy = -57.83424198 energy(sigma->0) = -57.84967197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.7239459E-02 (-0.1104226E-03) number of electron 75.9999982 magnetization augmentation part 11.0858441 magnetization Broyden mixing: rms(total) = 0.10286E+00 rms(broyden)= 0.10282E+00 rms(prec ) = 0.15037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 2.4918 2.3007 1.3254 1.3254 1.1600 1.1600 0.9853 0.7786 0.5980 0.3417 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.29226046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75995104 PAW double counting = 8435.69483422 -8447.58216731 entropy T*S EENTRO = -0.01212370 eigenvalues EBANDS = -1186.97469120 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86462643 eV energy without entropy = -57.85250273 energy(sigma->0) = -57.86058520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.2754133E-02 (-0.4878633E-04) number of electron 75.9999984 magnetization augmentation part 11.0912657 magnetization Broyden mixing: rms(total) = 0.72628E-01 rms(broyden)= 0.72590E-01 rms(prec ) = 0.10585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 2.6832 2.4241 1.4162 1.4162 1.1801 1.1801 0.8834 0.8834 0.8798 0.5947 0.3417 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.52363827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76725348 PAW double counting = 8433.18630043 -8445.07552571 entropy T*S EENTRO = -0.01953757 eigenvalues EBANDS = -1186.73855564 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86187230 eV energy without entropy = -57.84233473 energy(sigma->0) = -57.85535978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.9725577E-03 (-0.2540248E-03) number of electron 75.9999988 magnetization augmentation part 11.1059947 magnetization Broyden mixing: rms(total) = 0.11540E-01 rms(broyden)= 0.81272E-02 rms(prec ) = 0.11827E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 2.8584 2.4782 2.0192 1.2871 1.2871 1.0992 0.9350 0.9350 0.8422 0.8422 0.5956 0.3417 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.58624140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76576138 PAW double counting = 8432.48988868 -8444.37908732 entropy T*S EENTRO = -0.03708269 eigenvalues EBANDS = -1186.65791449 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86284486 eV energy without entropy = -57.82576217 energy(sigma->0) = -57.85048396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.3946156E-02 (-0.3230810E-04) number of electron 75.9999989 magnetization augmentation part 11.1098962 magnetization Broyden mixing: rms(total) = 0.29155E-01 rms(broyden)= 0.28932E-01 rms(prec ) = 0.42030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 2.6155 2.5201 2.5201 1.4376 1.4376 1.0045 1.0045 0.4087 0.4087 0.3417 1.0378 0.9005 0.9005 0.7701 0.5958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.59766622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76285246 PAW double counting = 8433.17889606 -8445.06627965 entropy T*S EENTRO = -0.04119273 eigenvalues EBANDS = -1186.64523192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86679101 eV energy without entropy = -57.82559829 energy(sigma->0) = -57.85306010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) : 0.2246127E-03 (-0.4942932E-05) number of electron 75.9999989 magnetization augmentation part 11.1086250 magnetization Broyden mixing: rms(total) = 0.21340E-01 rms(broyden)= 0.21340E-01 rms(prec ) = 0.31088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 3.8098 2.5558 2.5558 1.7528 1.2229 1.2229 1.2996 0.9839 0.9839 0.4087 0.4087 0.3417 0.9038 0.9038 0.8015 0.5957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.60062525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76180186 PAW double counting = 8434.18934464 -8446.07544234 entropy T*S EENTRO = -0.03974551 eigenvalues EBANDS = -1186.64373079 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86656640 eV energy without entropy = -57.82682089 energy(sigma->0) = -57.85331790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.5987446E-05 (-0.1185385E-04) number of electron 75.9999988 magnetization augmentation part 11.1059275 magnetization Broyden mixing: rms(total) = 0.62199E-02 rms(broyden)= 0.60514E-02 rms(prec ) = 0.89334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 4.4760 2.4704 2.4704 1.9994 1.4031 1.4031 1.0557 1.0557 0.4087 0.4087 0.3417 1.1330 0.9063 0.9063 0.9662 0.7788 0.5958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.61461102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76135469 PAW double counting = 8434.09700809 -8445.98287497 entropy T*S EENTRO = -0.03676892 eigenvalues EBANDS = -1186.63251123 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86657239 eV energy without entropy = -57.82980346 energy(sigma->0) = -57.85431608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.3257373E-03 (-0.1331355E-05) number of electron 75.9999988 magnetization augmentation part 11.1050945 magnetization Broyden mixing: rms(total) = 0.20790E-02 rms(broyden)= 0.19574E-02 rms(prec ) = 0.28820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 4.6836 2.4951 2.4951 1.5358 1.5358 1.5852 1.1067 1.1067 0.4087 0.4087 0.3417 1.1011 1.1011 0.9649 0.9649 0.5957 0.7725 0.7725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.62631046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76151315 PAW double counting = 8434.19234704 -8446.07810792 entropy T*S EENTRO = -0.03590115 eigenvalues EBANDS = -1186.62226977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86689812 eV energy without entropy = -57.83099697 energy(sigma->0) = -57.85493107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.8789876E-04 (-0.1226722E-05) number of electron 75.9999988 magnetization augmentation part 11.1041120 magnetization Broyden mixing: rms(total) = 0.31936E-02 rms(broyden)= 0.31302E-02 rms(prec ) = 0.45590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 5.2896 2.5004 2.2541 2.2541 1.5713 1.5713 1.0615 1.0615 1.1973 1.1973 0.4087 0.4087 0.3417 1.0620 0.9003 0.9003 0.8800 0.8062 0.5957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.63750447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76192807 PAW double counting = 8434.28661919 -8446.17262455 entropy T*S EENTRO = -0.03484379 eigenvalues EBANDS = -1186.61239145 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86698602 eV energy without entropy = -57.83214223 energy(sigma->0) = -57.85537143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.1745594E-04 (-0.1234411E-05) number of electron 75.9999988 magnetization augmentation part 11.1050883 magnetization Broyden mixing: rms(total) = 0.22515E-02 rms(broyden)= 0.22163E-02 rms(prec ) = 0.32645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 5.9339 2.7572 2.5046 2.5046 1.6625 1.6625 0.4087 0.4087 0.3417 1.1960 1.1960 1.0873 1.0873 1.0196 1.0196 0.5957 1.0044 0.8649 0.8649 0.7841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.64175716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76204485 PAW double counting = 8434.15732990 -8446.04373279 entropy T*S EENTRO = -0.03595294 eigenvalues EBANDS = -1186.60676632 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86700348 eV energy without entropy = -57.83105054 energy(sigma->0) = -57.85501917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.1523636E-04 (-0.2060816E-06) number of electron 75.9999988 magnetization augmentation part 11.1048175 magnetization Broyden mixing: rms(total) = 0.77659E-03 rms(broyden)= 0.77370E-03 rms(prec ) = 0.11319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 6.4553 3.0428 2.3809 2.3809 1.5580 1.5580 1.4168 1.4168 0.4087 0.4087 1.0979 1.0979 0.3417 1.0478 1.0478 0.5957 0.8342 0.8342 0.8858 0.8858 0.7910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.63994186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76186042 PAW double counting = 8434.07730833 -8445.96382222 entropy T*S EENTRO = -0.03564211 eigenvalues EBANDS = -1186.60861226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86701872 eV energy without entropy = -57.83137661 energy(sigma->0) = -57.85513801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1019889E-04 (-0.3715323E-06) number of electron 75.9999988 magnetization augmentation part 11.1042698 magnetization Broyden mixing: rms(total) = 0.21926E-02 rms(broyden)= 0.21720E-02 rms(prec ) = 0.31746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 6.9520 3.2249 2.5122 2.2061 2.2061 1.7043 1.3691 1.3691 0.4087 0.4087 0.3417 1.1378 1.1378 0.9874 0.9874 0.5957 1.0358 1.0358 0.9859 0.8721 0.8721 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.63961862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76185453 PAW double counting = 8434.09300017 -8445.97956612 entropy T*S EENTRO = -0.03503132 eigenvalues EBANDS = -1186.60949854 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86702891 eV energy without entropy = -57.83199760 energy(sigma->0) = -57.85535181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.7652925E-06 (-0.9085188E-07) number of electron 75.9999988 magnetization augmentation part 11.1042698 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1515.80932720 -Hartree energ DENC = -7141.63917779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76182463 PAW double counting = 8434.09777791 -8445.98435155 entropy T*S EENTRO = -0.03529971 eigenvalues EBANDS = -1186.60963415 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86702968 eV energy without 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0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.0843727 -20.9640107 -12.8353210 -1.3578096 3.2353169 1.1939151 in kB -19.3613080 -33.5880627 -20.5644604 -2.1754517 5.1835514 1.9128637 external PRESSURE = -24.5046104 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 0.623 0.940 0.498 2.061 2 0.608 0.827 0.410 1.846 3 0.996 1.954 0.020 2.970 4 1.476 3.745 0.006 5.227 5 1.476 3.746 0.006 5.227 6 1.475 3.747 0.006 5.228 7 1.477 3.735 0.006 5.218 8 1.479 3.710 0.005 5.194 9 1.494 3.635 0.011 5.139 10 1.479 3.754 0.007 5.240 11 1.508 3.543 0.005 5.056 12 1.509 3.525 0.005 5.039 -------------------------------------------------- tot 15.60 36.86 0.98 53.44 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 203.676 User time (sec): 202.632 System time (sec): 1.044 Elapsed time (sec): 204.209 Maximum memory used (kb): 921176. Average memory used (kb): N/A Minor page faults: 199899 Major page faults: 0 Voluntary context switches: 5204