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 00:55:27 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 0.747 0.541- 6 1.58 5 1.59 4 1.59 3 1.76 2 0.307 0.411 0.528- 8 1.58 7 1.59 10 1.59 3 1.82 11 2.12 3 0.368 0.583 0.526- 9 1.44 1 1.76 2 1.82 4 0.321 0.827 0.405- 1 1.59 5 0.387 0.829 0.649- 1 1.59 6 0.153 0.737 0.581- 1 1.58 7 0.177 0.457 0.608- 2 1.59 8 0.372 0.299 0.618- 2 1.58 9 0.502 0.621 0.489- 3 1.44 10 0.253 0.342 0.396- 2 1.59 11 0.484 0.392 0.413- 12 1.53 2 2.12 12 0.596 0.329 0.494- 11 1.53 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) 0.305345390 0.746702290 0.540830390 0.306844130 0.411372320 0.528428800 0.368032570 0.582585010 0.525900330 0.321248080 0.826736660 0.404585510 0.387453100 0.829006310 0.648704360 0.152739760 0.736694900 0.581455700 0.176519580 0.456638710 0.607797990 0.371807630 0.298661180 0.617613250 0.502002120 0.620929120 0.489432330 0.252569480 0.342069840 0.395549280 0.483887870 0.392471890 0.412537460 0.595954030 0.328883560 0.494435310 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) 0.30534539 0.74670229 0.54083039 0.30684413 0.41137232 0.52842880 0.36803257 0.58258501 0.52590033 0.32124808 0.82673666 0.40458551 0.38745310 0.82900631 0.64870436 0.15273976 0.73669490 0.58145570 0.17651958 0.45663871 0.60779799 0.37180763 0.29866118 0.61761325 0.50200212 0.62092912 0.48943233 0.25256948 0.34206984 0.39554928 0.48388787 0.39247189 0.41253746 0.59595403 0.32888356 0.49443531 position of ions in cartesian coordinates (Angst): 3.05345390 7.46702290 5.40830390 3.06844130 4.11372320 5.28428800 3.68032570 5.82585010 5.25900330 3.21248080 8.26736660 4.04585510 3.87453100 8.29006310 6.48704360 1.52739760 7.36694900 5.81455700 1.76519580 4.56638710 6.07797990 3.71807630 2.98661180 6.17613250 5.02002120 6.20929120 4.89432330 2.52569480 3.42069840 3.95549280 4.83887870 3.92471890 4.12537460 5.95954030 3.28883560 4.94435310 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2277 Maximum index for augmentation-charges 4064 (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) : 0.8088255E+03 (-0.2574845E+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 = 1921.18808110 -Hartree energ DENC = -7424.82619500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51878290 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00406519 eigenvalues EBANDS = -435.87309273 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 808.82551011 eV energy without entropy = 808.82144492 energy(sigma->0) = 808.82415504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.7011337E+03 (-0.6828943E+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 = 1921.18808110 -Hartree energ DENC = -7424.82619500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51878290 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145509 eigenvalues EBANDS = -1137.00414580 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.69184694 eV energy without entropy = 107.69039185 energy(sigma->0) = 107.69136191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.1669912E+03 (-0.1665520E+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 = 1921.18808110 -Hartree energ DENC = -7424.82619500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51878290 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00887408 eigenvalues EBANDS = -1304.00275549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.29934375 eV energy without entropy = -59.30821783 energy(sigma->0) = -59.30230178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.4966824E+01 (-0.4936702E+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 = 1921.18808110 -Hartree energ DENC = -7424.82619500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51878290 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1308.97230205 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.26616793 eV energy without entropy = -64.27776439 energy(sigma->0) = -64.27003342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6502681E-01 (-0.6490860E-01) number of electron 76.0000068 magnetization augmentation part 11.8478508 magnetization Broyden mixing: rms(total) = 0.20331E+01 rms(broyden)= 0.20251E+01 rms(prec ) = 0.23342E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7424.82619500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51878290 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159620 eigenvalues EBANDS = -1309.03732860 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.33119475 eV energy without entropy = -64.34279094 energy(sigma->0) = -64.33506015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.4848010E+01 (-0.2272103E+01) number of electron 76.0000033 magnetization augmentation part 11.4518151 magnetization Broyden mixing: rms(total) = 0.15228E+01 rms(broyden)= 0.15178E+01 rms(prec ) = 0.20483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6989 0.6989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7508.55157277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21758828 PAW double counting = 6463.64444821 -6477.66523880 entropy T*S EENTRO = 0.01349027 eigenvalues EBANDS = -1224.06248528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48318519 eV energy without entropy = -59.49667547 energy(sigma->0) = -59.48768195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1051 total energy-change (2. order) :-0.1232617E+01 (-0.6856277E+01) number of electron 76.0000068 magnetization augmentation part 11.0643535 magnetization Broyden mixing: rms(total) = 0.10463E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.12348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8886 1.4146 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7526.72703084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37446634 PAW double counting = 7057.81986133 -7071.91495377 entropy T*S EENTRO = 0.01898825 eigenvalues EBANDS = -1208.20771877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.71580257 eV energy without entropy = -60.73479082 energy(sigma->0) = -60.72213199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.8136791E+00 (-0.8999030E-01) number of electron 76.0000068 magnetization augmentation part 11.0720738 magnetization Broyden mixing: rms(total) = 0.65726E+00 rms(broyden)= 0.65685E+00 rms(prec ) = 0.84289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 0.4444 0.9228 1.8706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7530.82718897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76442219 PAW double counting = 8110.18506747 -8123.22739558 entropy T*S EENTRO = 0.01974815 eigenvalues EBANDS = -1204.73736161 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.90212345 eV energy without entropy = -59.92187161 energy(sigma->0) = -59.90870617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6800553E+00 (-0.1407014E+00) number of electron 76.0000067 magnetization augmentation part 11.0932898 magnetization Broyden mixing: rms(total) = 0.35049E+00 rms(broyden)= 0.35031E+00 rms(prec ) = 0.48013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 2.0467 0.4141 0.9436 0.7656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7533.18576222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02048358 PAW double counting = 8755.63153655 -8767.94856243 entropy T*S EENTRO = 0.01159623 eigenvalues EBANDS = -1202.67194477 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22206818 eV energy without entropy = -59.23366441 energy(sigma->0) = -59.22593359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1718261E+00 (-0.3559210E-01) number of electron 76.0000065 magnetization augmentation part 11.1043139 magnetization Broyden mixing: rms(total) = 0.21875E+00 rms(broyden)= 0.21861E+00 rms(prec ) = 0.31001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 2.0786 0.9802 0.9802 0.4304 0.6381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7533.45237677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02773526 PAW double counting = 8861.57270629 -8873.73492862 entropy T*S EENTRO = 0.01160382 eigenvalues EBANDS = -1202.39556692 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05024204 eV energy without entropy = -59.06184587 energy(sigma->0) = -59.05410999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.5678463E-01 (-0.1212807E-01) number of electron 76.0000065 magnetization augmentation part 11.1182944 magnetization Broyden mixing: rms(total) = 0.14966E+00 rms(broyden)= 0.14959E+00 rms(prec ) = 0.21503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 2.2141 2.2141 1.2440 0.4257 0.8330 0.6982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7533.17365039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00165459 PAW double counting = 8857.19626593 -8869.31177204 entropy T*S EENTRO = 0.02861755 eigenvalues EBANDS = -1202.65515796 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.99345742 eV energy without entropy = -59.02207497 energy(sigma->0) = -59.00299660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.2697898E+00 (-0.3495149E+00) number of electron 76.0000029 magnetization augmentation part 11.3658214 magnetization Broyden mixing: rms(total) = 0.12477E+01 rms(broyden)= 0.12402E+01 rms(prec ) = 0.17853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 2.0701 2.0701 1.0822 1.0822 0.4333 0.6116 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7534.52312606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04927199 PAW double counting = 8825.69216453 -8837.78085685 entropy T*S EENTRO = -0.00208146 eigenvalues EBANDS = -1201.61920421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.26324718 eV energy without entropy = -59.26116572 energy(sigma->0) = -59.26255336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) : 0.4447833E+00 (-0.5178321E+00) number of electron 76.0000065 magnetization augmentation part 11.1200318 magnetization Broyden mixing: rms(total) = 0.18350E+00 rms(broyden)= 0.14715E+00 rms(prec ) = 0.21487E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0959 2.4245 2.0926 1.2319 0.8914 0.8914 0.4369 0.6137 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7534.92202730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17210030 PAW double counting = 8826.59307714 -8838.70103040 entropy T*S EENTRO = 0.05033177 eigenvalues EBANDS = -1200.93150031 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.81846391 eV energy without entropy = -58.86879568 energy(sigma->0) = -58.83524116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 771 total energy-change (2. order) :-0.1619967E+00 (-0.1257682E-01) number of electron 76.0000061 magnetization augmentation part 11.1535915 magnetization Broyden mixing: rms(total) = 0.48742E-01 rms(broyden)= 0.48604E-01 rms(prec ) = 0.69400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 2.3709 1.7531 1.2803 1.2803 0.9087 0.4361 0.6270 0.6270 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7535.60300834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10065697 PAW double counting = 8841.98094075 -8854.06876445 entropy T*S EENTRO = 0.02383093 eigenvalues EBANDS = -1200.33470130 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98046056 eV energy without entropy = -59.00429149 energy(sigma->0) = -58.98840420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.6487428E-02 (-0.5051419E-02) number of electron 76.0000064 magnetization augmentation part 11.1292889 magnetization Broyden mixing: rms(total) = 0.83849E-01 rms(broyden)= 0.82782E-01 rms(prec ) = 0.12188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 2.4575 1.7840 1.7840 1.0838 1.0838 0.8124 0.8124 0.4365 0.6034 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7535.86866228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10864772 PAW double counting = 8853.34065565 -8865.41955673 entropy T*S EENTRO = 0.04343243 eigenvalues EBANDS = -1200.11204967 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98694799 eV energy without entropy = -59.03038042 energy(sigma->0) = -59.00142547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) : 0.9263963E-03 (-0.1045497E-03) number of electron 76.0000064 magnetization augmentation part 11.1301074 magnetization Broyden mixing: rms(total) = 0.71412E-01 rms(broyden)= 0.71396E-01 rms(prec ) = 0.10511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 2.3968 2.3968 1.5541 1.5541 1.0862 1.0862 0.7438 0.7438 0.4366 0.5925 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.21651804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11905794 PAW double counting = 8859.66572816 -8871.73756020 entropy T*S EENTRO = 0.04152689 eigenvalues EBANDS = -1199.77884122 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98602159 eV energy without entropy = -59.02754848 energy(sigma->0) = -58.99986389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) : 0.1904524E-02 (-0.6187398E-03) number of electron 76.0000063 magnetization augmentation part 11.1387515 magnetization Broyden mixing: rms(total) = 0.26868E-01 rms(broyden)= 0.26538E-01 rms(prec ) = 0.38854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 2.7618 2.6589 1.5151 1.5151 1.4021 0.9548 0.9548 0.8084 0.8084 0.4366 0.6059 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.49340724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11894429 PAW double counting = 8851.66675217 -8863.73221610 entropy T*S EENTRO = 0.03422324 eigenvalues EBANDS = -1199.49899831 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98411707 eV energy without entropy = -59.01834031 energy(sigma->0) = -58.99552481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2698938E-02 (-0.2451300E-04) number of electron 76.0000062 magnetization augmentation part 11.1399983 magnetization Broyden mixing: rms(total) = 0.21438E-01 rms(broyden)= 0.21394E-01 rms(prec ) = 0.30937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 3.4523 2.4461 1.9034 1.5674 1.5674 1.0284 1.0284 0.9312 0.7728 0.7728 0.4366 0.6042 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.70282780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12028543 PAW double counting = 8850.37999846 -8862.44419037 entropy T*S EENTRO = 0.03326033 eigenvalues EBANDS = -1199.29392695 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98681600 eV energy without entropy = -59.02007634 energy(sigma->0) = -58.99790278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.8406970E-03 (-0.2418799E-03) number of electron 76.0000062 magnetization augmentation part 11.1454125 magnetization Broyden mixing: rms(total) = 0.11257E-01 rms(broyden)= 0.10738E-01 rms(prec ) = 0.15601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 4.0160 2.3483 2.2095 1.6157 1.6157 1.0414 1.0414 1.0613 0.4366 0.7857 0.7857 0.7874 0.6054 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.86922739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12217892 PAW double counting = 8851.21448154 -8863.27956589 entropy T*S EENTRO = 0.02829662 eigenvalues EBANDS = -1199.12440540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98765670 eV energy without entropy = -59.01595333 energy(sigma->0) = -58.99708891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.5618308E-03 (-0.4171070E-04) number of electron 76.0000062 magnetization augmentation part 11.1432203 magnetization Broyden mixing: rms(total) = 0.21668E-02 rms(broyden)= 0.20902E-02 rms(prec ) = 0.30711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 4.2484 2.5229 2.2466 1.6264 1.6264 1.2312 1.2312 1.0037 0.9154 0.9154 0.4366 0.7744 0.7744 0.6051 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.92355765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12191908 PAW double counting = 8851.71955326 -8863.78514511 entropy T*S EENTRO = 0.03027728 eigenvalues EBANDS = -1199.07185028 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98821853 eV energy without entropy = -59.01849581 energy(sigma->0) = -58.99831096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1221145E-03 (-0.9549797E-05) number of electron 76.0000062 magnetization augmentation part 11.1443836 magnetization Broyden mixing: rms(total) = 0.40746E-02 rms(broyden)= 0.40456E-02 rms(prec ) = 0.59141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 5.4783 2.8812 2.4556 1.6626 1.6626 1.7351 1.0717 1.0717 0.4366 0.9625 0.9625 0.8456 0.7730 0.7730 0.6055 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.95017954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12095203 PAW double counting = 8852.05757953 -8864.12341237 entropy T*S EENTRO = 0.02933255 eigenvalues EBANDS = -1199.04319773 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98834065 eV energy without entropy = -59.01767320 energy(sigma->0) = -58.99811816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.6991562E-04 (-0.3728343E-05) number of electron 76.0000062 magnetization augmentation part 11.1437414 magnetization Broyden mixing: rms(total) = 0.57330E-03 rms(broyden)= 0.50873E-03 rms(prec ) = 0.74125E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 5.7475 3.0164 2.3104 1.8518 1.5835 1.5835 1.4070 1.0808 1.0808 0.4366 1.0909 0.6053 0.8484 0.8484 0.7691 0.7691 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.97498498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12082198 PAW double counting = 8852.75112198 -8864.81729395 entropy T*S EENTRO = 0.02990817 eigenvalues EBANDS = -1199.01856865 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98841056 eV energy without entropy = -59.01831873 energy(sigma->0) = -58.99837995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.4753957E-04 (-0.5622178E-06) number of electron 76.0000062 magnetization augmentation part 11.1434999 magnetization Broyden mixing: rms(total) = 0.68994E-03 rms(broyden)= 0.67178E-03 rms(prec ) = 0.98671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 6.5239 3.1528 2.4171 2.4171 1.6702 1.6702 1.2679 1.2679 1.0710 1.0710 0.4366 0.9397 0.6053 0.8452 0.8452 0.7705 0.7705 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.99191810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12127762 PAW double counting = 8852.78357127 -8864.85007768 entropy T*S EENTRO = 0.03007525 eigenvalues EBANDS = -1199.00197135 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98845810 eV energy without entropy = -59.01853335 energy(sigma->0) = -58.99848318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.2291601E-04 (-0.1097593E-05) number of electron 76.0000062 magnetization augmentation part 11.1438720 magnetization Broyden mixing: rms(total) = 0.13984E-02 rms(broyden)= 0.13880E-02 rms(prec ) = 0.20127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5706 6.8547 3.4127 2.4365 2.4365 1.6118 1.6118 1.3487 1.2344 1.2344 1.1452 1.1452 0.4366 0.8650 0.8650 0.8782 0.7704 0.7704 0.6053 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.99745407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12117725 PAW double counting = 8852.54870463 -8864.61504847 entropy T*S EENTRO = 0.02975265 eigenvalues EBANDS = -1198.99619790 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98848102 eV energy without entropy = -59.01823367 energy(sigma->0) = -58.99839857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.8294511E-05 (-0.5429594E-06) number of electron 76.0000062 magnetization augmentation part 11.1438720 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1921.18808110 -Hartree energ DENC = -7536.99725390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12110378 PAW double counting = 8852.52837786 -8864.59459717 entropy T*S EENTRO = 0.02997944 eigenvalues EBANDS = -1198.99668420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98848931 eV energy without entropy = -59.01846875 energy(sigma->0) = -58.99848246 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.9361 2 -95.9212 3 -75.8008 4 -85.7574 5 -85.7903 6 -85.8656 7 -85.4355 8 -85.5938 9 -86.6612 10 -85.5676 11 -87.6767 12 -86.7671 E-fermi : -6.7842 XC(G=0): -2.1721 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2171 2.00000 2 -31.0789 2.00000 3 -30.4328 2.00000 4 -30.2515 2.00000 5 -29.8202 2.00000 6 -29.7023 2.00000 7 -29.5642 2.00000 8 -29.4350 2.00000 9 -27.7009 2.00000 10 -20.8003 2.00000 11 -15.0956 2.00000 12 -14.2507 2.00000 13 -14.0856 2.00000 14 -13.1946 2.00000 15 -12.8136 2.00000 16 -12.5678 2.00000 17 -12.1922 2.00000 18 -12.1134 2.00000 19 -11.9326 2.00000 20 -11.6762 2.00000 21 -11.4170 2.00000 22 -11.2654 2.00000 23 -10.7248 2.00000 24 -10.6885 2.00000 25 -10.6682 2.00000 26 -10.6060 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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 19.869 27.730 0.002 0.000 0.002 0.003 0.000 0.004 27.730 38.706 0.002 0.000 0.003 0.004 0.000 0.005 0.002 0.002 4.378 -0.000 0.001 8.170 -0.000 0.001 0.000 0.000 -0.000 4.381 -0.000 -0.000 8.175 -0.001 0.002 0.003 0.001 -0.000 4.382 0.001 -0.001 8.178 0.003 0.004 8.170 -0.000 0.001 15.256 -0.000 0.002 0.000 0.000 -0.000 8.175 -0.001 -0.000 15.265 -0.001 0.004 0.005 0.001 -0.001 8.178 0.002 -0.001 15.270 total augmentation occupancy for first ion, spin component: 1 12.707 -6.837 1.192 0.131 -0.475 -0.534 -0.057 0.212 -6.837 3.888 -0.830 -0.088 0.316 0.358 0.037 -0.137 1.192 -0.830 5.448 -0.128 0.561 -1.744 0.057 -0.247 0.131 -0.088 -0.128 6.052 -0.002 0.057 -2.060 0.002 -0.475 0.316 0.561 -0.002 6.134 -0.246 0.002 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------------------------------------------------------------------------------------- Total -8.6983161 -14.1800462 -10.6113036 -1.5559691 -0.0126708 -0.0677362 in kB -13.9362449 -22.7189486 -17.0011901 -2.4929385 -0.0203008 -0.1085254 external PRESSURE = -17.8854612 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 ----------------------------------------------------------------------------------------------- 0.326E+02 -.480E+02 -.133E+02 -.336E+02 0.482E+02 0.134E+02 0.839E+00 -.222E+00 -.100E+00 -.116E-03 0.455E-03 0.653E-04 0.378E+02 0.969E+01 -.135E+02 -.431E+02 -.118E+02 0.163E+02 0.546E+01 0.270E+01 -.302E+01 0.177E-03 -.589E-03 -.246E-03 0.698E+02 -.902E+01 -.489E+02 -.830E+02 0.319E+01 0.560E+02 0.132E+02 0.576E+01 -.720E+01 0.533E-03 -.586E-03 -.138E-03 0.219E+02 -.235E+03 0.341E+03 -.167E+02 0.260E+03 -.383E+03 -.525E+01 -.257E+02 0.425E+02 0.128E-03 0.484E-03 -.114E-03 -.153E+03 -.233E+03 -.308E+03 0.179E+03 0.259E+03 0.341E+03 -.261E+02 -.267E+02 -.337E+02 0.324E-03 0.454E-03 0.939E-04 0.387E+03 -.115E+03 -.110E+03 -.436E+03 0.112E+03 0.123E+03 0.488E+02 0.341E+01 -.131E+02 -.448E-03 -.535E-04 -.923E-05 0.374E+03 0.408E+02 -.233E+03 -.414E+03 -.283E+02 0.257E+03 0.397E+02 -.125E+02 -.244E+02 -.555E-03 -.293E-03 0.114E-03 -.427E+02 0.296E+03 -.331E+03 0.629E+02 -.333E+03 0.359E+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 0.623 0.941 0.499 2.063 2 0.608 0.915 0.494 2.017 3 0.996 2.020 0.020 3.036 4 1.475 3.747 0.006 5.228 5 1.475 3.746 0.006 5.228 6 1.476 3.747 0.006 5.229 7 1.475 3.754 0.006 5.234 8 1.475 3.755 0.006 5.236 9 1.494 3.637 0.011 5.142 10 1.476 3.747 0.006 5.229 11 1.509 3.558 0.007 5.074 12 1.513 3.521 0.006 5.040 -------------------------------------------------- tot 15.59 37.09 1.07 53.75 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 191.551 User time (sec): 190.539 System time (sec): 1.012 Elapsed time (sec): 191.673 Maximum memory used (kb): 909196. Average memory used (kb): N/A Minor page faults: 193597 Major page faults: 0 Voluntary context switches: 2657