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 00:41:24 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 0.757 0.539- 6 1.56 4 1.58 5 1.58 3 1.81 2 0.319 0.393 0.518- 8 1.57 10 1.60 7 1.60 11 1.67 3 2.07 3 0.377 0.592 0.525- 9 1.40 1 1.81 2 2.07 4 0.320 0.836 0.404- 1 1.58 5 0.386 0.837 0.648- 1 1.58 6 0.156 0.737 0.580- 1 1.56 7 0.198 0.456 0.601- 2 1.60 8 0.367 0.281 0.617- 2 1.57 9 0.507 0.630 0.492- 3 1.40 10 0.241 0.327 0.395- 2 1.60 11 0.456 0.407 0.423- 2 1.67 12 0.593 0.320 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) 0.304961650 0.757115750 0.538895930 0.318824360 0.392783170 0.517734750 0.376548140 0.591665340 0.524762340 0.320224230 0.836298850 0.403552580 0.386044910 0.837083070 0.647861860 0.155783020 0.737329830 0.579640130 0.197756420 0.456051640 0.600978610 0.366865400 0.281070820 0.617108390 0.506786290 0.629849970 0.492365510 0.241232640 0.326613070 0.394991780 0.456086250 0.406989380 0.422796830 0.593290430 0.319900900 0.506582030 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) 0.30496165 0.75711575 0.53889593 0.31882436 0.39278317 0.51773475 0.37654814 0.59166534 0.52476234 0.32022423 0.83629885 0.40355258 0.38604491 0.83708307 0.64786186 0.15578302 0.73732983 0.57964013 0.19775642 0.45605164 0.60097861 0.36686540 0.28107082 0.61710839 0.50678629 0.62984997 0.49236551 0.24123264 0.32661307 0.39499178 0.45608625 0.40698938 0.42279683 0.59329043 0.31990090 0.50658203 position of ions in cartesian coordinates (Angst): 3.04961650 7.57115750 5.38895930 3.18824360 3.92783170 5.17734750 3.76548140 5.91665340 5.24762340 3.20224230 8.36298850 4.03552580 3.86044910 8.37083070 6.47861860 1.55783020 7.37329830 5.79640130 1.97756420 4.56051640 6.00978610 3.66865400 2.81070820 6.17108390 5.06786290 6.29849970 4.92365510 2.41232640 3.26613070 3.94991780 4.56086250 4.06989380 4.22796830 5.93290430 3.19900900 5.06582030 -------------------------------------------------------------------------------------------------------- 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 241661. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1613. 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 2266 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 : 912 total energy-change (2. order) : 0.7972571E+03 (-0.2593480E+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 = 1919.57513750 -Hartree energ DENC = -7416.92757970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50455619 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00076224 eigenvalues EBANDS = -453.70968809 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.25705680 eV energy without entropy = 797.25629456 energy(sigma->0) = 797.25680272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6929160E+03 (-0.6734394E+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 = 1919.57513750 -Hartree energ DENC = -7416.92757970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50455619 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00847007 eigenvalues EBANDS = -1146.61642951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.34108307 eV energy without entropy = 104.34955313 energy(sigma->0) = 104.34390642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1639494E+03 (-0.1632387E+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 = 1919.57513750 -Hartree energ DENC = -7416.92757970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50455619 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00932650 eigenvalues EBANDS = -1310.58360785 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60829870 eV energy without entropy = -59.61762520 energy(sigma->0) = -59.61140754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4832476E+01 (-0.4819774E+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 = 1919.57513750 -Hartree energ DENC = -7416.92757970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50455619 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01167279 eigenvalues EBANDS = -1315.41843050 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.44077507 eV energy without entropy = -64.45244786 energy(sigma->0) = -64.44466600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) :-0.7112639E-01 (-0.7095211E-01) number of electron 75.9999847 magnetization augmentation part 12.1202896 magnetization Broyden mixing: rms(total) = 0.21127E+01 rms(broyden)= 0.21087E+01 rms(prec ) = 0.26532E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7416.92757970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50455619 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159700 eigenvalues EBANDS = -1315.48948110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.51190146 eV energy without entropy = -64.52349846 energy(sigma->0) = -64.51576713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1014824E+01 (-0.1386180E+02) number of electron 75.9999861 magnetization augmentation part 10.9798290 magnetization Broyden mixing: rms(total) = 0.20422E+01 rms(broyden)= 0.20340E+01 rms(prec ) = 0.25727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5202 0.5202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7521.40499780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52907422 PAW double counting = 6550.83680326 -6565.92692831 entropy T*S EENTRO = 0.02365060 eigenvalues EBANDS = -1215.89196877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.52672550 eV energy without entropy = -65.55037611 energy(sigma->0) = -65.53460904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.6273375E+01 (-0.1376501E+01) number of electron 75.9999865 magnetization augmentation part 11.0846950 magnetization Broyden mixing: rms(total) = 0.11563E+01 rms(broyden)= 0.11554E+01 rms(prec ) = 0.14187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 0.8097 0.8097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7516.81613508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24255130 PAW double counting = 7078.76824698 -7092.72454788 entropy T*S EENTRO = 0.01388353 eigenvalues EBANDS = -1215.04499098 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25335085 eV energy without entropy = -59.26723437 energy(sigma->0) = -59.25797869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1407182E+01 (-0.3791516E+01) number of electron 75.9999853 magnetization augmentation part 11.4388854 magnetization Broyden mixing: rms(total) = 0.12690E+01 rms(broyden)= 0.12585E+01 rms(prec ) = 0.18111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 1.5853 0.4922 0.4922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7515.67028775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27080819 PAW double counting = 7681.76990939 -7695.00376048 entropy T*S EENTRO = 0.01205133 eigenvalues EBANDS = -1218.34689501 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.66053304 eV energy without entropy = -60.67258437 energy(sigma->0) = -60.66455015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1885544E+01 (-0.9477470E+00) number of electron 75.9999858 magnetization augmentation part 11.0979243 magnetization Broyden mixing: rms(total) = 0.65895E+00 rms(broyden)= 0.64696E+00 rms(prec ) = 0.82882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 1.8655 0.9168 0.4303 0.4303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7527.30809186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05041122 PAW double counting = 8495.14143916 -8508.10648191 entropy T*S EENTRO = 0.05334543 eigenvalues EBANDS = -1205.91325254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77498922 eV energy without entropy = -58.82833465 energy(sigma->0) = -58.79277103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.1097912E+01 (-0.1849225E+01) number of electron 75.9999856 magnetization augmentation part 11.3580478 magnetization Broyden mixing: rms(total) = 0.11403E+01 rms(broyden)= 0.11328E+01 rms(prec ) = 0.16353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 2.0724 1.0464 0.4884 0.4884 0.5270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7527.25491655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01598830 PAW double counting = 8894.36475587 -8906.91006882 entropy T*S EENTRO = 0.01190644 eigenvalues EBANDS = -1207.40820747 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.87290094 eV energy without entropy = -59.88480738 energy(sigma->0) = -59.87686976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1254522E+01 (-0.4735941E+00) number of electron 75.9999862 magnetization augmentation part 11.1437525 magnetization Broyden mixing: rms(total) = 0.21654E+00 rms(broyden)= 0.19637E+00 rms(prec ) = 0.25981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 2.1891 0.9774 0.8836 0.5108 0.5108 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7530.91697830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30879356 PAW double counting = 9096.26349862 -9108.59750315 entropy T*S EENTRO = 0.04860905 eigenvalues EBANDS = -1203.03243995 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.61837888 eV energy without entropy = -58.66698794 energy(sigma->0) = -58.63458190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 871 total energy-change (2. order) :-0.1280373E+00 (-0.1680839E-01) number of electron 75.9999860 magnetization augmentation part 11.1193207 magnetization Broyden mixing: rms(total) = 0.30684E+00 rms(broyden)= 0.30483E+00 rms(prec ) = 0.42136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 2.1713 1.1740 1.1740 0.5805 0.5805 0.4288 0.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.65018060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29255142 PAW double counting = 9138.64213181 -9150.92910475 entropy T*S EENTRO = 0.06355813 eigenvalues EBANDS = -1202.47301344 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74641615 eV energy without entropy = -58.80997428 energy(sigma->0) = -58.76760219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.2978027E-01 (-0.6058139E-01) number of electron 75.9999860 magnetization augmentation part 11.1969647 magnetization Broyden mixing: rms(total) = 0.22074E+00 rms(broyden)= 0.21652E+00 rms(prec ) = 0.31812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 2.0226 2.0226 0.9981 0.7026 0.5414 0.5414 0.3854 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.96736574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32032963 PAW double counting = 9116.44806745 -9128.70072426 entropy T*S EENTRO = 0.04111179 eigenvalues EBANDS = -1202.16569603 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71663588 eV energy without entropy = -58.75774767 energy(sigma->0) = -58.73033981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1310826E-02 (-0.9462091E-02) number of electron 75.9999859 magnetization augmentation part 11.1682657 magnetization Broyden mixing: rms(total) = 0.56534E-01 rms(broyden)= 0.55078E-01 rms(prec ) = 0.78340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 2.2891 2.2891 1.0421 0.8343 0.8343 0.5453 0.5453 0.3828 0.3828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.98856068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31514126 PAW double counting = 9085.00722528 -9097.21847883 entropy T*S EENTRO = 0.05144035 eigenvalues EBANDS = -1202.19235538 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71794671 eV energy without entropy = -58.76938706 energy(sigma->0) = -58.73509349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 942 total energy-change (2. order) :-0.5940841E-02 (-0.3381361E-02) number of electron 75.9999859 magnetization augmentation part 11.1535057 magnetization Broyden mixing: rms(total) = 0.90782E-01 rms(broyden)= 0.89579E-01 rms(prec ) = 0.11604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 2.6737 1.9020 1.0887 1.0887 1.1256 0.6780 0.5406 0.5406 0.3887 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7532.11269651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31771062 PAW double counting = 9078.46948591 -9090.63232660 entropy T*S EENTRO = 0.06240156 eigenvalues EBANDS = -1202.13610382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.72388755 eV energy without entropy = -58.78628911 energy(sigma->0) = -58.74468807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.6484320E-02 (-0.3542068E-02) number of electron 75.9999859 magnetization augmentation part 11.1354585 magnetization Broyden mixing: rms(total) = 0.18929E+00 rms(broyden)= 0.18875E+00 rms(prec ) = 0.26251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 2.6222 2.0045 1.1078 1.1078 1.0764 0.6666 0.6666 0.5535 0.5535 0.3859 0.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7532.29069373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32999934 PAW double counting = 9077.97667817 -9090.13655374 entropy T*S EENTRO = 0.07045673 eigenvalues EBANDS = -1201.98789993 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73037187 eV energy without entropy = -58.80082860 energy(sigma->0) = -58.75385745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.1680374E-01 (-0.9683688E-02) number of electron 75.9999860 magnetization augmentation part 11.1684467 magnetization Broyden mixing: rms(total) = 0.33329E-01 rms(broyden)= 0.28156E-01 rms(prec ) = 0.47504E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 2.7494 1.9034 1.3016 1.3016 1.1180 0.8313 0.8313 0.5459 0.5459 0.3877 0.3877 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7532.13839796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32433184 PAW double counting = 9069.16594819 -9081.33162134 entropy T*S EENTRO = 0.06227479 eigenvalues EBANDS = -1202.10374494 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71356813 eV energy without entropy = -58.77584293 energy(sigma->0) = -58.73432640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.1262474E-01 (-0.3296794E-03) number of electron 75.9999859 magnetization augmentation part 11.1645282 magnetization Broyden mixing: rms(total) = 0.14771E-01 rms(broyden)= 0.14700E-01 rms(prec ) = 0.23166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 3.0978 1.8047 1.8047 1.8090 1.1244 0.8866 0.8866 0.5439 0.5439 0.6057 0.3903 0.3903 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7532.15162625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32144726 PAW double counting = 9067.54027953 -9079.70680290 entropy T*S EENTRO = 0.06499550 eigenvalues EBANDS = -1202.10212730 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.72619288 eV energy without entropy = -58.79118837 energy(sigma->0) = -58.74785804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.3826008E-02 (-0.1908312E-02) number of electron 75.9999860 magnetization augmentation part 11.1494530 magnetization Broyden mixing: rms(total) = 0.87929E-01 rms(broyden)= 0.87454E-01 rms(prec ) = 0.12902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 3.3996 2.2398 1.5792 1.5792 1.1812 0.9807 0.9807 0.6879 0.5448 0.5448 0.3861 0.3861 0.4567 0.4567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7532.05271822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32018729 PAW double counting = 9063.01065092 -9075.17930461 entropy T*S EENTRO = 0.06466495 eigenvalues EBANDS = -1202.20114050 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73001888 eV energy without entropy = -58.79468384 energy(sigma->0) = -58.75157387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.3439660E-02 (-0.2545447E-02) number of electron 75.9999859 magnetization augmentation part 11.1674314 magnetization Broyden mixing: rms(total) = 0.32990E-01 rms(broyden)= 0.31886E-01 rms(prec ) = 0.46967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 4.2189 2.1846 2.0212 1.2740 1.2740 0.8988 0.8988 0.9212 0.8286 0.5432 0.5432 0.3800 0.3800 0.3955 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.97053501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31177335 PAW double counting = 9053.34219013 -9065.51409607 entropy T*S EENTRO = 0.06570592 eigenvalues EBANDS = -1202.26925882 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.72657923 eV energy without entropy = -58.79228514 energy(sigma->0) = -58.74848120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.3362593E-02 (-0.1246646E-02) number of electron 75.9999859 magnetization augmentation part 11.1555065 magnetization Broyden mixing: rms(total) = 0.43991E-01 rms(broyden)= 0.43638E-01 rms(prec ) = 0.65035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 3.6686 2.3973 2.0093 2.0093 1.4011 1.0036 1.0036 0.9284 0.9284 0.7640 0.5442 0.5442 0.3841 0.3841 0.3822 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.89378065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30789043 PAW double counting = 9053.82961933 -9066.00178472 entropy T*S EENTRO = 0.06704520 eigenvalues EBANDS = -1202.34657269 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.72994182 eV energy without entropy = -58.79698701 energy(sigma->0) = -58.75229022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.7955191E-03 (-0.1403591E-03) number of electron 75.9999859 magnetization augmentation part 11.1596060 magnetization Broyden mixing: rms(total) = 0.20379E-01 rms(broyden)= 0.20335E-01 rms(prec ) = 0.28248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 5.6864 2.6153 2.5112 1.2129 1.2129 1.3478 1.1751 0.8988 0.8988 0.7811 0.7811 0.5438 0.5438 0.3833 0.3833 0.3841 0.3841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.87207587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30556046 PAW double counting = 9054.67241196 -9066.84679325 entropy T*S EENTRO = 0.06778168 eigenvalues EBANDS = -1202.36367257 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.72914630 eV energy without entropy = -58.79692798 energy(sigma->0) = -58.75174019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1192117E-02 (-0.2961830E-04) number of electron 75.9999859 magnetization augmentation part 11.1583476 magnetization Broyden mixing: rms(total) = 0.26859E-01 rms(broyden)= 0.26851E-01 rms(prec ) = 0.39054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 6.3476 2.6603 2.3458 1.5272 1.3190 1.3190 0.9208 0.9208 0.9697 0.9697 0.7282 0.7282 0.5439 0.5439 0.3834 0.3834 0.3830 0.3830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.82227288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30374883 PAW double counting = 9057.96052133 -9070.13831995 entropy T*S EENTRO = 0.06788799 eigenvalues EBANDS = -1202.40954503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73033842 eV energy without entropy = -58.79822641 energy(sigma->0) = -58.75296775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1235864E-03 (-0.1513072E-03) number of electron 75.9999860 magnetization augmentation part 11.1626155 magnetization Broyden mixing: rms(total) = 0.33755E-02 rms(broyden)= 0.23542E-02 rms(prec ) = 0.29140E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 6.6837 2.6827 2.3741 1.4086 1.4086 1.5549 0.9704 0.9704 1.0258 0.8578 0.7929 0.7929 0.5439 0.5439 0.5657 0.3833 0.3833 0.3838 0.3838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.81453709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30292567 PAW double counting = 9057.67476181 -9069.85312750 entropy T*S EENTRO = 0.06777401 eigenvalues EBANDS = -1202.41565303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73021483 eV energy without entropy = -58.79798884 energy(sigma->0) = -58.75280617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.5511245E-03 (-0.1192067E-04) number of electron 75.9999860 magnetization augmentation part 11.1636967 magnetization Broyden mixing: rms(total) = 0.76726E-02 rms(broyden)= 0.75832E-02 rms(prec ) = 0.11072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 6.8508 2.7860 2.2011 2.2011 1.5077 1.5077 1.1800 1.0294 1.0294 0.8976 0.8976 0.5439 0.5439 0.7450 0.7450 0.7083 0.3833 0.3833 0.3834 0.3834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.80724412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30267357 PAW double counting = 9058.10016807 -9070.27861724 entropy T*S EENTRO = 0.06763720 eigenvalues EBANDS = -1202.42302472 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73076595 eV energy without entropy = -58.79840316 energy(sigma->0) = -58.75331169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.8065501E-04 (-0.1554697E-05) number of electron 75.9999860 magnetization augmentation part 11.1640258 magnetization Broyden mixing: rms(total) = 0.93895E-02 rms(broyden)= 0.93800E-02 rms(prec ) = 0.13675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 7.2962 2.5854 2.5305 2.5305 1.6292 1.6292 1.2855 1.0047 1.0047 0.9629 0.9629 0.8071 0.8071 0.8126 0.5439 0.5439 0.6671 0.3833 0.3833 0.3835 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.79735974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30235437 PAW double counting = 9057.93565016 -9070.11349922 entropy T*S EENTRO = 0.06756506 eigenvalues EBANDS = -1202.43319852 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73084661 eV energy without entropy = -58.79841167 energy(sigma->0) = -58.75336830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.1225957E-04 (-0.1532233E-04) number of electron 75.9999860 magnetization augmentation part 11.1626958 magnetization Broyden mixing: rms(total) = 0.14515E-02 rms(broyden)= 0.12688E-02 rms(prec ) = 0.14940E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 7.1254 3.3281 2.6832 2.1279 1.5836 1.5836 1.6355 1.0540 1.0540 1.0219 1.0219 0.9442 0.9442 0.7671 0.7671 0.5439 0.5439 0.6335 0.3833 0.3833 0.3835 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.78709924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30219058 PAW double counting = 9057.61701000 -9069.79389020 entropy T*S EENTRO = 0.06753634 eigenvalues EBANDS = -1202.44424763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73085887 eV energy without entropy = -58.79839521 energy(sigma->0) = -58.75337098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6315039E-04 (-0.2551905E-06) number of electron 75.9999860 magnetization augmentation part 11.1626957 magnetization Broyden mixing: rms(total) = 0.10433E-02 rms(broyden)= 0.10321E-02 rms(prec ) = 0.12570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 7.6112 3.6532 2.6958 2.3605 1.8397 1.6080 1.6080 1.1345 1.1345 1.0420 1.0420 0.9675 0.9675 0.8266 0.7575 0.7575 0.5439 0.5439 0.6333 0.3833 0.3833 0.3835 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.78630605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30215845 PAW double counting = 9057.88698181 -9070.06388553 entropy T*S EENTRO = 0.06755615 eigenvalues EBANDS = -1202.44506813 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73092202 eV energy without entropy = -58.79847817 energy(sigma->0) = -58.75344073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.1566797E-04 (-0.2975891E-06) number of electron 75.9999860 magnetization augmentation part 11.1625185 magnetization Broyden mixing: rms(total) = 0.73590E-03 rms(broyden)= 0.72508E-03 rms(prec ) = 0.96988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 7.9153 3.9802 2.4118 2.4118 2.1608 1.6776 1.6776 1.2465 1.2465 0.9879 0.9879 1.1213 0.9320 0.9320 0.5439 0.5439 0.7713 0.7713 0.8062 0.3833 0.3833 0.3835 0.3835 0.6162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.78776923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30230279 PAW double counting = 9057.84674869 -9070.02377230 entropy T*S EENTRO = 0.06755382 eigenvalues EBANDS = -1202.44364275 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73093769 eV energy without entropy = -58.79849151 energy(sigma->0) = -58.75345563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6939425E-05 (-0.5978515E-07) number of electron 75.9999860 magnetization augmentation part 11.1625185 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1919.57513750 -Hartree energ DENC = -7531.78909630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30236042 PAW double counting = 9057.80940691 -9069.98650263 entropy T*S EENTRO = 0.06756982 eigenvalues EBANDS = -1202.44232413 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.73094463 eV energy without entropy = -58.79851445 energy(sigma->0) = -58.75346790 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.944 27.835 -0.000 -0.000 0.001 -0.000 -0.000 0.002 27.835 38.852 -0.000 -0.000 0.001 -0.000 -0.001 0.003 -0.000 -0.000 4.392 -0.000 0.001 8.196 -0.001 0.002 -0.000 -0.000 -0.000 4.395 -0.000 -0.001 8.202 -0.000 0.001 0.001 0.001 -0.000 4.396 0.002 -0.000 8.204 -0.000 -0.000 8.196 -0.001 0.002 15.305 -0.001 0.004 -0.000 -0.001 -0.001 8.202 -0.000 -0.001 15.316 -0.001 0.002 0.003 0.002 -0.000 8.204 0.004 -0.001 15.320 total augmentation occupancy for first ion, spin component: 1 13.240 -7.196 1.337 0.232 -0.744 -0.575 -0.096 0.317 -7.196 4.138 -0.906 -0.151 0.487 0.372 0.060 -0.201 1.337 -0.906 5.276 -0.261 0.840 -1.689 0.110 -0.358 0.232 -0.151 -0.261 6.391 -0.042 0.110 -2.194 0.016 -0.744 0.487 0.840 -0.042 6.511 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0.00000 ------------------------------------------------------------------------------------- Total -5.8476144 -12.1976275 -9.1243538 -1.2254659 0.1281450 -1.0696701 in kB -9.3689152 -19.5427622 -14.6188328 -1.9634136 0.2053109 -1.7138012 external PRESSURE = -14.5101701 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.316E+02 -.418E+02 -.736E+01 -.327E+02 0.427E+02 0.766E+01 0.124E+01 -.776E+00 -.370E+00 -.289E-02 0.632E-02 0.585E-03 0.441E+02 0.881E+01 -.135E+02 -.490E+02 -.166E+02 0.150E+02 0.458E+01 0.798E+01 -.153E+01 0.304E-02 -.767E-02 -.468E-03 0.810E+02 -.128E+02 -.538E+02 -.974E+02 -.300E+01 0.622E+02 0.165E+02 0.159E+02 -.827E+01 -.197E-03 -.550E-02 -.104E-02 0.241E+02 -.221E+03 0.342E+03 -.190E+02 0.248E+03 -.386E+03 -.514E+01 -.269E+02 0.437E+02 -.114E-02 0.770E-02 -.324E-02 -.148E+03 -.222E+03 -.310E+03 0.175E+03 0.249E+03 0.345E+03 -.264E+02 -.271E+02 -.351E+02 0.556E-03 0.823E-02 0.327E-02 0.393E+03 -.915E+02 -.111E+03 -.444E+03 0.844E+02 0.125E+03 0.505E+02 0.712E+01 -.141E+02 -.619E-02 0.357E-02 0.150E-02 0.366E+03 0.794E+01 -.244E+03 -.403E+03 0.802E+01 0.269E+03 0.360E+02 -.156E+02 -.248E+02 -.512E-02 -.753E-02 0.207E-02 -.300E+02 0.299E+03 -.328E+03 0.460E+02 -.336E+03 0.360E+03 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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 0.631 0.958 0.513 2.102 2 0.597 0.918 0.531 2.046 3 1.047 1.896 0.024 2.967 4 1.476 3.746 0.006 5.229 5 1.477 3.745 0.006 5.228 6 1.477 3.752 0.007 5.235 7 1.475 3.754 0.006 5.235 8 1.475 3.760 0.006 5.241 9 1.498 3.628 0.013 5.138 10 1.474 3.753 0.006 5.233 11 1.495 3.662 0.006 5.163 12 1.504 3.539 0.001 5.044 -------------------------------------------------- tot 15.63 37.11 1.13 53.86 total amount of memory used by VASP MPI-rank0 241661. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1613. 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): 208.596 User time (sec): 207.532 System time (sec): 1.064 Elapsed time (sec): 208.964 Maximum memory used (kb): 913500. Average memory used (kb): N/A Minor page faults: 214896 Major page faults: 0 Voluntary context switches: 5450