vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:16:49 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 0.768 0.543- 6 1.57 4 1.58 5 1.58 3 1.82 2 0.305 0.365 0.504- 8 1.58 10 1.59 11 1.59 7 1.61 3 0.403 0.615 0.551- 9 1.36 1 1.82 4 0.317 0.833 0.400- 1 1.58 5 0.375 0.856 0.655- 1 1.58 6 0.154 0.743 0.577- 1 1.57 7 0.206 0.470 0.576- 2 1.61 8 0.362 0.273 0.619- 2 1.58 9 0.524 0.648 0.499- 3 1.36 10 0.209 0.293 0.401- 2 1.59 11 0.424 0.415 0.412- 2 1.59 12 0.640 0.295 0.510- 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) 0.305182500 0.768322070 0.542915690 0.304628670 0.365347120 0.504166610 0.403078410 0.614907610 0.551219770 0.317141840 0.833152900 0.399510400 0.374605540 0.855563760 0.654967620 0.153936660 0.743149960 0.577368690 0.205939250 0.469779260 0.576003550 0.361646110 0.272678230 0.619360090 0.524357000 0.647611300 0.499258540 0.209311690 0.292525290 0.400514350 0.424470300 0.414788460 0.411641860 0.640105750 0.294925860 0.510343560 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) 0.30518250 0.76832207 0.54291569 0.30462867 0.36534712 0.50416661 0.40307841 0.61490761 0.55121977 0.31714184 0.83315290 0.39951040 0.37460554 0.85556376 0.65496762 0.15393666 0.74314996 0.57736869 0.20593925 0.46977926 0.57600355 0.36164611 0.27267823 0.61936009 0.52435700 0.64761130 0.49925854 0.20931169 0.29252529 0.40051435 0.42447030 0.41478846 0.41164186 0.64010575 0.29492586 0.51034356 position of ions in cartesian coordinates (Angst): 3.05182500 7.68322070 5.42915690 3.04628670 3.65347120 5.04166610 4.03078410 6.14907610 5.51219770 3.17141840 8.33152900 3.99510400 3.74605540 8.55563760 6.54967620 1.53936660 7.43149960 5.77368690 2.05939250 4.69779260 5.76003550 3.61646110 2.72678230 6.19360090 5.24357000 6.47611300 4.99258540 2.09311690 2.92525290 4.00514350 4.24470300 4.14788460 4.11641860 6.40105750 2.94925860 5.10343560 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2264 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7866807E+03 (-0.2594539E+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 = 1471.62325249 -Hartree energ DENC = -6972.65149742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62160891 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01114440 eigenvalues EBANDS = -459.73766420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.68071284 eV energy without entropy = 786.66956844 energy(sigma->0) = 786.67699804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6874966E+03 (-0.6719065E+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 = 1471.62325249 -Hartree energ DENC = -6972.65149742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62160891 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01323159 eigenvalues EBANDS = -1147.20993274 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.18406831 eV energy without entropy = 99.19729990 energy(sigma->0) = 99.18847884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.1611522E+03 (-0.1605724E+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 = 1471.62325249 -Hartree energ DENC = -6972.65149742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62160891 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00321499 eigenvalues EBANDS = -1308.37861223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.96816460 eV energy without entropy = -61.97137959 energy(sigma->0) = -61.96923627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4375346E+01 (-0.4360227E+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 = 1471.62325249 -Hartree energ DENC = -6972.65149742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62160891 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01166267 eigenvalues EBANDS = -1312.76240573 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.34351043 eV energy without entropy = -66.35517310 energy(sigma->0) = -66.34739799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.8470992E-01 (-0.8458418E-01) number of electron 75.9999920 magnetization augmentation part 12.0774967 magnetization Broyden mixing: rms(total) = 0.20702E+01 rms(broyden)= 0.20662E+01 rms(prec ) = 0.25541E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -6972.65149742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62160891 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -1312.84704923 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.42822035 eV energy without entropy = -66.43981660 energy(sigma->0) = -66.43208576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1857609E+01 (-0.9498896E+01) number of electron 75.9999930 magnetization augmentation part 10.9941271 magnetization Broyden mixing: rms(total) = 0.19988E+01 rms(broyden)= 0.19952E+01 rms(prec ) = 0.26651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5256 0.5256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7071.68779794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58362631 PAW double counting = 6544.68716536 -6559.62478257 entropy T*S EENTRO = -0.14553753 eigenvalues EBANDS = -1215.73904173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.57061183 eV energy without entropy = -64.42507430 energy(sigma->0) = -64.52209932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3396795E+01 (-0.3702849E+01) number of electron 75.9999930 magnetization augmentation part 11.2980457 magnetization Broyden mixing: rms(total) = 0.10665E+01 rms(broyden)= 0.10623E+01 rms(prec ) = 0.14520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 1.3531 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7071.71173651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27088821 PAW double counting = 7037.31798359 -7051.26023412 entropy T*S EENTRO = 0.01159695 eigenvalues EBANDS = -1213.15807135 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.17381694 eV energy without entropy = -61.18541389 energy(sigma->0) = -61.17768259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1761108E+01 (-0.1509916E+00) number of electron 75.9999934 magnetization augmentation part 11.1104620 magnetization Broyden mixing: rms(total) = 0.50039E+00 rms(broyden)= 0.49854E+00 rms(prec ) = 0.62899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 1.7503 1.0299 0.3084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7081.01739129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10135116 PAW double counting = 8118.12976131 -8131.31566935 entropy T*S EENTRO = -0.13338236 eigenvalues EBANDS = -1203.53313446 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41270870 eV energy without entropy = -59.27932634 energy(sigma->0) = -59.36824792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6250778E+00 (-0.2833656E+00) number of electron 75.9999929 magnetization augmentation part 11.2534530 magnetization Broyden mixing: rms(total) = 0.73236E+00 rms(broyden)= 0.73064E+00 rms(prec ) = 0.11430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0589 2.1761 0.8823 0.8823 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7083.70336957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25352247 PAW double counting = 8818.16093967 -8830.59766652 entropy T*S EENTRO = 0.01884170 eigenvalues EBANDS = -1202.52581058 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.03778655 eV energy without entropy = -60.05662826 energy(sigma->0) = -60.04406712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1068867E+00 (-0.9603387E+00) number of electron 75.9999924 magnetization augmentation part 11.0160224 magnetization Broyden mixing: rms(total) = 0.13038E+01 rms(broyden)= 0.12979E+01 rms(prec ) = 0.19355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8431 2.1203 0.9723 0.7402 0.2976 0.0849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7085.63066685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53913734 PAW double counting = 9092.07609433 -9104.30382314 entropy T*S EENTRO = -0.11619159 eigenvalues EBANDS = -1200.85120618 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93089981 eV energy without entropy = -59.81470822 energy(sigma->0) = -59.89216928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.5148258E+00 (-0.4916337E+00) number of electron 75.9999928 magnetization augmentation part 11.2424662 magnetization Broyden mixing: rms(total) = 0.70723E+00 rms(broyden)= 0.69952E+00 rms(prec ) = 0.11041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 2.1879 1.0652 0.7603 0.7603 0.3225 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7085.76797177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52886078 PAW double counting = 9039.01295056 -9051.26475491 entropy T*S EENTRO = 0.07377221 eigenvalues EBANDS = -1200.35468720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41607404 eV energy without entropy = -59.48984625 energy(sigma->0) = -59.44066477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 833 total energy-change (2. order) :-0.1428210E+00 (-0.2671766E+00) number of electron 75.9999937 magnetization augmentation part 11.0250460 magnetization Broyden mixing: rms(total) = 0.11533E+01 rms(broyden)= 0.11494E+01 rms(prec ) = 0.17698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 2.3955 1.3083 1.0419 0.4724 0.4724 0.3059 0.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7085.62421678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52061635 PAW double counting = 9073.27076885 -9085.46694869 entropy T*S EENTRO = -0.13487401 eigenvalues EBANDS = -1200.47999703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55889502 eV energy without entropy = -59.42402101 energy(sigma->0) = -59.51393702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) : 0.1979756E+00 (-0.1587442E+00) number of electron 75.9999928 magnetization augmentation part 11.1886897 magnetization Broyden mixing: rms(total) = 0.32947E+00 rms(broyden)= 0.32187E+00 rms(prec ) = 0.50251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8554 2.3933 1.5113 1.0211 0.5452 0.5452 0.3183 0.3608 0.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7087.35170312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61293528 PAW double counting = 9112.84454032 -9124.99934198 entropy T*S EENTRO = -0.03998631 eigenvalues EBANDS = -1198.78311987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36091941 eV energy without entropy = -59.32093310 energy(sigma->0) = -59.34759064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1213317E+00 (-0.3526685E-02) number of electron 75.9999929 magnetization augmentation part 11.2294473 magnetization Broyden mixing: rms(total) = 0.63123E+00 rms(broyden)= 0.63043E+00 rms(prec ) = 0.98707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 2.4736 1.9467 0.9812 0.7640 0.4736 0.4736 0.4858 0.3095 0.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7087.25620298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56418554 PAW double counting = 9086.18534198 -9098.32364791 entropy T*S EENTRO = 0.04296071 eigenvalues EBANDS = -1199.05064468 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48225107 eV energy without entropy = -59.52521178 energy(sigma->0) = -59.49657130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) : 0.9051393E-01 (-0.2590231E-02) number of electron 75.9999930 magnetization augmentation part 11.1844701 magnetization Broyden mixing: rms(total) = 0.25706E+00 rms(broyden)= 0.25652E+00 rms(prec ) = 0.40407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 2.5750 2.1289 1.0236 0.8644 0.8644 0.4753 0.4753 0.3108 0.4096 0.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7087.12541751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58588441 PAW double counting = 9074.33771941 -9086.46517391 entropy T*S EENTRO = -0.05650196 eigenvalues EBANDS = -1199.02400386 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39173714 eV energy without entropy = -59.33523518 energy(sigma->0) = -59.37290315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 966 total energy-change (2. order) :-0.1142452E-01 (-0.1866833E-02) number of electron 75.9999932 magnetization augmentation part 11.1464151 magnetization Broyden mixing: rms(total) = 0.82061E-01 rms(broyden)= 0.78918E-01 rms(prec ) = 0.11036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 2.7282 2.2206 1.2416 1.0170 0.8268 0.8268 0.4677 0.4677 0.3104 0.4062 0.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.99354412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57851392 PAW double counting = 9061.04126834 -9073.16065452 entropy T*S EENTRO = -0.11109903 eigenvalues EBANDS = -1199.11340254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40316166 eV energy without entropy = -59.29206263 energy(sigma->0) = -59.36612865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.1395435E-01 (-0.7729300E-03) number of electron 75.9999931 magnetization augmentation part 11.1678084 magnetization Broyden mixing: rms(total) = 0.11443E+00 rms(broyden)= 0.11421E+00 rms(prec ) = 0.17813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 2.8711 2.2290 1.7175 0.9759 0.7589 0.7307 0.7307 0.4696 0.4696 0.3105 0.4042 0.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.89818430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56332619 PAW double counting = 9060.43697618 -9072.55395903 entropy T*S EENTRO = -0.08456469 eigenvalues EBANDS = -1199.23646664 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41711601 eV energy without entropy = -59.33255132 energy(sigma->0) = -59.38892778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.3687994E-03 (-0.2109630E-03) number of electron 75.9999931 magnetization augmentation part 11.1573934 magnetization Broyden mixing: rms(total) = 0.30551E-01 rms(broyden)= 0.30238E-01 rms(prec ) = 0.46279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 3.4426 2.3824 2.3824 1.0172 1.0172 0.8832 0.8832 0.4693 0.4693 0.1476 0.3104 0.3993 0.3877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.79331145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56102333 PAW double counting = 9062.73437116 -9074.85517507 entropy T*S EENTRO = -0.09838184 eigenvalues EBANDS = -1199.32176721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41748481 eV energy without entropy = -59.31910297 energy(sigma->0) = -59.38469087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.3256539E-02 (-0.4477891E-04) number of electron 75.9999931 magnetization augmentation part 11.1535960 magnetization Broyden mixing: rms(total) = 0.42048E-02 rms(broyden)= 0.30719E-02 rms(prec ) = 0.52483E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 3.8988 2.4630 2.4630 0.9530 0.9530 1.0541 1.0541 0.8574 0.4692 0.4692 0.1476 0.3105 0.4065 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.73228265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55795119 PAW double counting = 9065.88745855 -9078.01270898 entropy T*S EENTRO = -0.10275947 eigenvalues EBANDS = -1199.37415627 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42074135 eV energy without entropy = -59.31798188 energy(sigma->0) = -59.38648819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 833 total energy-change (2. order) :-0.1849048E-02 (-0.7365797E-04) number of electron 75.9999931 magnetization augmentation part 11.1608256 magnetization Broyden mixing: rms(total) = 0.61011E-01 rms(broyden)= 0.60932E-01 rms(prec ) = 0.94666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 5.1031 2.6717 2.1982 1.8303 0.9850 0.9850 0.8573 0.8573 0.7919 0.4690 0.4690 0.1476 0.3105 0.4056 0.3651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.71448563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55459837 PAW double counting = 9069.17703492 -9081.30363451 entropy T*S EENTRO = -0.09335123 eigenvalues EBANDS = -1199.39850859 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42259040 eV energy without entropy = -59.32923917 energy(sigma->0) = -59.39147332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.1849805E-04 (-0.2493132E-03) number of electron 75.9999931 magnetization augmentation part 11.1475955 magnetization Broyden mixing: rms(total) = 0.51683E-01 rms(broyden)= 0.51340E-01 rms(prec ) = 0.79996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 5.4163 2.7486 2.0871 2.0540 0.8870 0.8870 0.9600 0.9600 0.8625 0.4691 0.4691 0.1476 0.3105 0.4306 0.4054 0.3649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.65759505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55359918 PAW double counting = 9069.42893576 -9081.55585376 entropy T*S EENTRO = -0.10991611 eigenvalues EBANDS = -1199.43749820 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42257190 eV energy without entropy = -59.31265579 energy(sigma->0) = -59.38593320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 782 total energy-change (2. order) :-0.2324572E-03 (-0.2638693E-04) number of electron 75.9999931 magnetization augmentation part 11.1511165 magnetization Broyden mixing: rms(total) = 0.21912E-01 rms(broyden)= 0.21891E-01 rms(prec ) = 0.34001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 5.7692 2.9220 2.3383 1.9375 0.9998 0.9998 0.9176 0.9176 0.8616 0.8616 0.4690 0.4690 0.1476 0.3105 0.4055 0.3707 0.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.66756279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55275256 PAW double counting = 9069.78032857 -9081.90742092 entropy T*S EENTRO = -0.10575411 eigenvalues EBANDS = -1199.43090394 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42280436 eV energy without entropy = -59.31705024 energy(sigma->0) = -59.38755299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1471523E-03 (-0.2031206E-04) number of electron 75.9999931 magnetization augmentation part 11.1547733 magnetization Broyden mixing: rms(total) = 0.99952E-02 rms(broyden)= 0.98007E-02 rms(prec ) = 0.14697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 6.1682 3.0994 2.4817 2.0724 1.2088 1.2088 1.0313 0.9241 0.9241 0.4690 0.4690 0.7596 0.6634 0.1476 0.3105 0.4051 0.3668 0.3493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.67919798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55251994 PAW double counting = 9069.86073484 -9081.98770646 entropy T*S EENTRO = -0.10126913 eigenvalues EBANDS = -1199.42378899 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42295151 eV energy without entropy = -59.32168238 energy(sigma->0) = -59.38919513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.2769030E-03 (-0.2545501E-05) number of electron 75.9999931 magnetization augmentation part 11.1549203 magnetization Broyden mixing: rms(total) = 0.10080E-01 rms(broyden)= 0.10062E-01 rms(prec ) = 0.15677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 6.6323 3.3066 2.5454 2.2878 1.6491 1.0243 1.0243 0.8554 0.8554 0.8147 0.8147 0.7060 0.4690 0.4690 0.1476 0.3105 0.4053 0.3666 0.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.67910144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55239331 PAW double counting = 9069.22469804 -9081.35130608 entropy T*S EENTRO = -0.10115346 eigenvalues EBANDS = -1199.42451506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42322841 eV energy without entropy = -59.32207495 energy(sigma->0) = -59.38951059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.8813126E-04 (-0.5228813E-05) number of electron 75.9999931 magnetization augmentation part 11.1531502 magnetization Broyden mixing: rms(total) = 0.51188E-02 rms(broyden)= 0.50423E-02 rms(prec ) = 0.76530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 7.0372 3.5019 2.5520 2.3429 1.7388 0.9508 0.9508 0.9998 0.9998 0.8612 0.7705 0.7705 0.4690 0.4690 0.1476 0.3105 0.4049 0.3724 0.3688 0.3476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.67988898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55270366 PAW double counting = 9068.86517881 -9080.99160131 entropy T*S EENTRO = -0.10335719 eigenvalues EBANDS = -1199.42210781 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42331654 eV energy without entropy = -59.31995935 energy(sigma->0) = -59.38886415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4002564E-04 (-0.4296949E-06) number of electron 75.9999931 magnetization augmentation part 11.1533720 magnetization Broyden mixing: rms(total) = 0.31066E-02 rms(broyden)= 0.31046E-02 rms(prec ) = 0.46905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 7.3391 3.6250 2.6394 2.2935 1.8778 0.9871 0.9871 1.0003 1.0003 0.9432 0.9432 0.7619 0.7619 0.4690 0.4690 0.1476 0.3105 0.4053 0.3671 0.3495 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.68190902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55269866 PAW double counting = 9068.89989235 -9081.02627777 entropy T*S EENTRO = -0.10307704 eigenvalues EBANDS = -1199.42044002 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42335657 eV energy without entropy = -59.32027953 energy(sigma->0) = -59.38899756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.1312614E-04 (-0.3319625E-06) number of electron 75.9999931 magnetization augmentation part 11.1537628 magnetization Broyden mixing: rms(total) = 0.49984E-03 rms(broyden)= 0.44657E-03 rms(prec ) = 0.70222E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 7.5169 3.9644 2.8181 2.3019 2.0126 1.2244 1.2244 0.9850 0.9850 1.0022 0.8543 0.8543 0.7848 0.7848 0.4690 0.4690 0.1476 0.3105 0.4054 0.3670 0.3494 0.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.68397108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55269931 PAW double counting = 9068.94577356 -9081.07214048 entropy T*S EENTRO = -0.10257764 eigenvalues EBANDS = -1199.41890965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42336970 eV energy without entropy = -59.32079205 energy(sigma->0) = -59.38917715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1799211E-04 (-0.1039357E-06) number of electron 75.9999931 magnetization augmentation part 11.1535976 magnetization Broyden mixing: rms(total) = 0.91065E-03 rms(broyden)= 0.90894E-03 rms(prec ) = 0.14176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 7.6806 4.2740 2.7477 2.3027 2.1890 1.7582 1.0763 1.0763 0.9716 0.9716 0.9515 0.8680 0.8680 0.7665 0.7665 0.4690 0.4690 0.1476 0.3105 0.4054 0.3670 0.3494 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1471.62325249 -Hartree energ DENC = -7086.68511750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55272298 PAW double counting = 9068.89215321 -9081.01847649 entropy T*S EENTRO = -0.10277632 eigenvalues EBANDS = -1199.41764985 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42338769 eV energy without entropy = -59.32061137 energy(sigma->0) = -59.38912891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.5367291E-05 (-0.6256382E-07) number of electron 75.9999931 magnetization augmentation part 11.1535976 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 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-50.13325 127.70719 -112.77966 E(xc) -407.15313 -407.68499 -407.98748 0.20729 -0.04405 -0.34714 Local -3951.53894 -7888.61143 13.44949 68.09160 -266.03456 287.51592 n-local -301.38387 -309.89678 -300.78507 0.27058 1.31604 0.01427 augment 148.48288 154.41806 149.96777 -1.44405 -0.08300 1.26988 Kinetic 1596.61384 1649.92538 1612.96470 -10.84447 -1.79342 11.37588 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5991863 -8.7091919 -11.3962150 1.4623950 0.4923812 0.0294299 in kB -16.9817761 -13.9536698 -18.2587573 2.3430161 0.7888820 0.0471519 external PRESSURE = -16.3980677 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 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0.114E-12 -.568E-13 0.121E-12 -.572E+01 -.769E+01 0.522E+01 -.120E-01 0.934E-02 0.422E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05183 7.68322 5.42916 0.087017 0.270452 -0.037137 3.04629 3.65347 5.04167 -0.145545 -0.351872 0.125437 4.03078 6.14908 5.51220 0.222257 0.049790 0.294110 3.17142 8.33153 3.99510 0.064229 0.043812 -0.038607 3.74606 8.55564 6.54968 -0.041423 0.210073 0.027752 1.53937 7.43150 5.77369 -0.051691 -0.088417 0.070005 2.05939 4.69779 5.76004 0.209676 -0.128556 -0.301009 3.61646 2.72678 6.19360 -0.196359 0.038791 -0.272958 5.24357 6.47611 4.99259 0.108885 0.188366 -0.045955 2.09312 2.92525 4.00514 -0.025290 -0.357683 0.139574 4.24470 4.14788 4.11642 -0.296621 0.163721 0.010207 6.40106 2.94926 5.10344 0.064865 -0.038477 0.028580 ----------------------------------------------------------------------------------- total drift: 0.014002 -0.038716 0.033928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4233930548 eV energy without entropy= -59.3208234227 energy(sigma->0) = -59.38920318 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.952 0.497 2.086 2 0.609 0.936 0.536 2.081 3 1.085 1.821 0.028 2.934 4 1.477 3.744 0.006 5.227 5 1.477 3.741 0.006 5.225 6 1.477 3.745 0.006 5.229 7 1.476 3.745 0.006 5.227 8 1.476 3.745 0.006 5.226 9 1.497 3.627 0.015 5.139 10 1.474 3.752 0.006 5.232 11 1.479 3.738 0.006 5.223 12 1.495 3.551 0.000 5.046 -------------------------------------------------- tot 15.66 37.10 1.12 53.88 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 202.743 User time (sec): 201.588 System time (sec): 1.156 Elapsed time (sec): 202.974 Maximum memory used (kb): 922140. Average memory used (kb): N/A Minor page faults: 167726 Major page faults: 0 Voluntary context switches: 3884