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 04:05:19 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 0.308 0.770 0.542- 6 1.57 4 1.58 5 1.58 3 1.87 2 0.328 0.350 0.505- 10 1.59 8 1.60 7 1.63 11 1.63 3 0.422 0.625 0.562- 9 1.35 1 1.87 4 0.321 0.831 0.397- 1 1.58 5 0.368 0.865 0.654- 1 1.58 6 0.159 0.733 0.577- 1 1.57 7 0.225 0.459 0.570- 2 1.63 8 0.356 0.259 0.634- 2 1.60 9 0.535 0.665 0.499- 3 1.35 10 0.241 0.265 0.403- 2 1.59 11 0.407 0.454 0.407- 2 1.63 12 0.554 0.296 0.497- 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) 0.307543770 0.770466790 0.542461700 0.328119750 0.350447160 0.505269600 0.422301870 0.624570620 0.561623840 0.321148270 0.830512610 0.397438410 0.368382070 0.864905820 0.653555890 0.158804670 0.733208050 0.577023340 0.225172090 0.458877090 0.569937340 0.355847930 0.259263320 0.633771540 0.535140710 0.665339460 0.498940750 0.240603430 0.265110990 0.403475230 0.407274490 0.453696210 0.406512950 0.554064690 0.296353680 0.497260170 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) 0.30754377 0.77046679 0.54246170 0.32811975 0.35044716 0.50526960 0.42230187 0.62457062 0.56162384 0.32114827 0.83051261 0.39743841 0.36838207 0.86490582 0.65355589 0.15880467 0.73320805 0.57702334 0.22517209 0.45887709 0.56993734 0.35584793 0.25926332 0.63377154 0.53514071 0.66533946 0.49894075 0.24060343 0.26511099 0.40347523 0.40727449 0.45369621 0.40651295 0.55406469 0.29635368 0.49726017 position of ions in cartesian coordinates (Angst): 3.07543770 7.70466790 5.42461700 3.28119750 3.50447160 5.05269600 4.22301870 6.24570620 5.61623840 3.21148270 8.30512610 3.97438410 3.68382070 8.64905820 6.53555890 1.58804670 7.33208050 5.77023340 2.25172090 4.58877090 5.69937340 3.55847930 2.59263320 6.33771540 5.35140710 6.65339460 4.98940750 2.40603430 2.65110990 4.03475230 4.07274490 4.53696210 4.06512950 5.54064690 2.96353680 4.97260170 -------------------------------------------------------------------------------------------------------- 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 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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 2285 Maximum index for augmentation-charges 4054 (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) : 0.7884558E+03 (-0.2593387E+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 = 1701.61155812 -Hartree energ DENC = -7205.36335804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73410361 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01261913 eigenvalues EBANDS = -455.32774930 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 788.45580392 eV energy without entropy = 788.46842305 energy(sigma->0) = 788.46001030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6882216E+03 (-0.6714259E+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 = 1701.61155812 -Hartree energ DENC = -7205.36335804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73410361 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00329696 eigenvalues EBANDS = -1143.56525591 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.23421339 eV energy without entropy = 100.23091643 energy(sigma->0) = 100.23311441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1622701E+03 (-0.1617833E+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 = 1701.61155812 -Hartree energ DENC = -7205.36335804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73410361 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01235964 eigenvalues EBANDS = -1305.84444173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.03590974 eV energy without entropy = -62.04826938 energy(sigma->0) = -62.04002962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.4444652E+01 (-0.4410149E+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 = 1701.61155812 -Hartree energ DENC = -7205.36335804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73410361 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161609 eigenvalues EBANDS = -1310.28835033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.48056190 eV energy without entropy = -66.49217798 energy(sigma->0) = -66.48443393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.9571903E-01 (-0.9561796E-01) number of electron 75.9999773 magnetization augmentation part 12.0743131 magnetization Broyden mixing: rms(total) = 0.20100E+01 rms(broyden)= 0.20064E+01 rms(prec ) = 0.24448E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7205.36335804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73410361 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1310.38404963 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.57628093 eV energy without entropy = -66.58787729 energy(sigma->0) = -66.58014638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.3732488E+01 (-0.6249044E+01) number of electron 75.9999809 magnetization augmentation part 10.9761655 magnetization Broyden mixing: rms(total) = 0.21507E+01 rms(broyden)= 0.21434E+01 rms(prec ) = 0.28462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4717 0.4717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7306.38009014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55178861 PAW double counting = 6482.57057633 -6497.46930330 entropy T*S EENTRO = -0.01966211 eigenvalues EBANDS = -1209.44116458 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.84379329 eV energy without entropy = -62.82413118 energy(sigma->0) = -62.83723925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1083011E+01 (-0.7703697E+01) number of electron 75.9999786 magnetization augmentation part 11.2901402 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10305E+01 rms(prec ) = 0.13494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8176 1.3177 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7304.67825063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37584362 PAW double counting = 6893.48984336 -6907.47409499 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1210.82978258 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.76078278 eV energy without entropy = -61.77237932 energy(sigma->0) = -61.76464830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1233384E+01 (-0.1071116E+00) number of electron 75.9999789 magnetization augmentation part 11.2091878 magnetization Broyden mixing: rms(total) = 0.65407E+00 rms(broyden)= 0.65339E+00 rms(prec ) = 0.93670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 0.3395 1.0131 2.0106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7315.29113284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09215567 PAW double counting = 7903.21002772 -7916.39619659 entropy T*S EENTRO = 0.01159675 eigenvalues EBANDS = -1200.49791091 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.52739829 eV energy without entropy = -60.53899505 energy(sigma->0) = -60.53126388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1966499E+00 (-0.1460615E+01) number of electron 75.9999812 magnetization augmentation part 11.0011158 magnetization Broyden mixing: rms(total) = 0.15781E+01 rms(broyden)= 0.15705E+01 rms(prec ) = 0.23028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 1.9818 1.0182 0.3352 0.0680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7318.99434232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51779564 PAW double counting = 8759.60242980 -8771.82521205 entropy T*S EENTRO = -0.08547336 eigenvalues EBANDS = -1198.28330783 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.72404821 eV energy without entropy = -60.63857486 energy(sigma->0) = -60.69555709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) : 0.1065129E+01 (-0.8274118E-01) number of electron 75.9999806 magnetization augmentation part 11.0580238 magnetization Broyden mixing: rms(total) = 0.87219E+00 rms(broyden)= 0.87040E+00 rms(prec ) = 0.12714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 1.9280 1.1232 0.3930 0.3930 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7319.15214538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56599839 PAW double counting = 8727.86765683 -8740.10713923 entropy T*S EENTRO = -0.10456569 eigenvalues EBANDS = -1197.07278647 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65891963 eV energy without entropy = -59.55435395 energy(sigma->0) = -59.62406440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3140764E+00 (-0.5270245E+00) number of electron 75.9999788 magnetization augmentation part 11.2363281 magnetization Broyden mixing: rms(total) = 0.57819E+00 rms(broyden)= 0.56861E+00 rms(prec ) = 0.89700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8591 2.0379 1.1196 1.1196 0.3101 0.3101 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7319.28976209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49624755 PAW double counting = 8743.46383198 -8755.62073808 entropy T*S EENTRO = 0.04456083 eigenvalues EBANDS = -1197.41119809 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.97299600 eV energy without entropy = -60.01755683 energy(sigma->0) = -59.98784961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7911814E-01 (-0.5303343E-01) number of electron 75.9999790 magnetization augmentation part 11.1994746 magnetization Broyden mixing: rms(total) = 0.43656E+00 rms(broyden)= 0.43626E+00 rms(prec ) = 0.66998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 2.1757 1.4266 1.0584 0.3913 0.3202 0.3202 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.95410438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56530763 PAW double counting = 8786.36516923 -8798.49322746 entropy T*S EENTRO = 0.04047937 eigenvalues EBANDS = -1195.76156414 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.89387785 eV energy without entropy = -59.93435722 energy(sigma->0) = -59.90737097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1191654E+00 (-0.3387882E-02) number of electron 75.9999791 magnetization augmentation part 11.1997542 magnetization Broyden mixing: rms(total) = 0.47260E+00 rms(broyden)= 0.47249E+00 rms(prec ) = 0.72217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 2.3715 1.7807 1.0486 0.5554 0.5554 0.3034 0.3034 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7321.48549488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62116888 PAW double counting = 8816.82024043 -8828.88837747 entropy T*S EENTRO = 0.06499436 eigenvalues EBANDS = -1195.25130571 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77471249 eV energy without entropy = -59.83970684 energy(sigma->0) = -59.79637727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.7185155E-01 (-0.5431448E-01) number of electron 75.9999801 magnetization augmentation part 11.0889390 magnetization Broyden mixing: rms(total) = 0.52165E+00 rms(broyden)= 0.51572E+00 rms(prec ) = 0.73753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 2.2196 2.0734 1.0004 0.6611 0.6611 0.3178 0.3178 0.2592 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7321.61144284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65366550 PAW double counting = 8815.21180247 -8827.24180304 entropy T*S EENTRO = -0.08537010 eigenvalues EBANDS = -1194.97377482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70286094 eV energy without entropy = -59.61749083 energy(sigma->0) = -59.67440423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.2596171E-01 (-0.6517852E-02) number of electron 75.9999798 magnetization augmentation part 11.1226049 magnetization Broyden mixing: rms(total) = 0.24216E+00 rms(broyden)= 0.24198E+00 rms(prec ) = 0.33335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 2.3105 2.3105 0.9973 0.8075 0.8075 0.3883 0.3883 0.3592 0.2522 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7321.30918875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63164646 PAW double counting = 8791.71118582 -8803.73576961 entropy T*S EENTRO = -0.06417119 eigenvalues EBANDS = -1195.25466386 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67689923 eV energy without entropy = -59.61272803 energy(sigma->0) = -59.65550883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1006018E-01 (-0.4270381E-03) number of electron 75.9999798 magnetization augmentation part 11.1271945 magnetization Broyden mixing: rms(total) = 0.19175E+00 rms(broyden)= 0.19154E+00 rms(prec ) = 0.27559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 2.5588 2.1634 1.0555 0.8038 0.8038 0.5204 0.5204 0.3275 0.3275 0.2403 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7321.21597666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61942090 PAW double counting = 8777.92337056 -8789.94193206 entropy T*S EENTRO = -0.06492320 eigenvalues EBANDS = -1195.35098085 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68695941 eV energy without entropy = -59.62203621 energy(sigma->0) = -59.66531834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.5080069E-02 (-0.9647983E-03) number of electron 75.9999797 magnetization augmentation part 11.1416426 magnetization Broyden mixing: rms(total) = 0.73027E-01 rms(broyden)= 0.72019E-01 rms(prec ) = 0.94491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 2.6695 2.0638 1.0861 1.0861 1.1070 0.6017 0.6017 0.3888 0.3430 0.3430 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7321.23852838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61425685 PAW double counting = 8778.27816885 -8790.29737821 entropy T*S EENTRO = -0.04822883 eigenvalues EBANDS = -1195.34439165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69203947 eV energy without entropy = -59.64381064 energy(sigma->0) = -59.67596320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1617739E-01 (-0.2158763E-02) number of electron 75.9999794 magnetization augmentation part 11.1652651 magnetization Broyden mixing: rms(total) = 0.15752E+00 rms(broyden)= 0.15629E+00 rms(prec ) = 0.23624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 2.8781 2.1348 1.5496 0.9947 0.9947 0.9149 0.6267 0.6267 0.3407 0.3407 0.3853 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7321.20423396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60499780 PAW double counting = 8780.14402466 -8792.16844734 entropy T*S EENTRO = -0.01347671 eigenvalues EBANDS = -1195.41514321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70821687 eV energy without entropy = -59.69474016 energy(sigma->0) = -59.70372463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) : 0.1870589E-02 (-0.5370841E-03) number of electron 75.9999796 magnetization augmentation part 11.1518825 magnetization Broyden mixing: rms(total) = 0.42551E-01 rms(broyden)= 0.41999E-01 rms(prec ) = 0.57790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0291 2.9247 2.1386 2.0257 2.0257 1.0191 0.7646 0.7646 0.7047 0.4749 0.3425 0.3425 0.3929 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7321.04120034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59784660 PAW double counting = 8778.15697593 -8790.18234586 entropy T*S EENTRO = -0.03984247 eigenvalues EBANDS = -1195.54184204 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70634628 eV energy without entropy = -59.66650381 energy(sigma->0) = -59.69306545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.6023452E-02 (-0.2259379E-03) number of electron 75.9999795 magnetization augmentation part 11.1573900 magnetization Broyden mixing: rms(total) = 0.77915E-01 rms(broyden)= 0.77881E-01 rms(prec ) = 0.11428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 4.3854 2.5631 2.1973 2.1973 1.0184 0.8109 0.8109 0.7744 0.6530 0.5077 0.3421 0.3421 0.3880 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.87785946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58648477 PAW double counting = 8781.28862966 -8793.31456948 entropy T*S EENTRO = -0.03468257 eigenvalues EBANDS = -1195.70443455 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71236973 eV energy without entropy = -59.67768716 energy(sigma->0) = -59.70080887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.2766470E-03 (-0.1188221E-03) number of electron 75.9999796 magnetization augmentation part 11.1506054 magnetization Broyden mixing: rms(total) = 0.20895E-01 rms(broyden)= 0.20364E-01 rms(prec ) = 0.26426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 5.0581 2.6408 2.0580 2.0580 1.1952 1.1952 1.0439 0.7717 0.7717 0.6479 0.5097 0.3421 0.3421 0.3882 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.79553738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58317262 PAW double counting = 8782.30435125 -8794.33068876 entropy T*S EENTRO = -0.04691541 eigenvalues EBANDS = -1195.77053730 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71209308 eV energy without entropy = -59.66517767 energy(sigma->0) = -59.69645461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2345928E-02 (-0.2405030E-04) number of electron 75.9999796 magnetization augmentation part 11.1530906 magnetization Broyden mixing: rms(total) = 0.36893E-01 rms(broyden)= 0.36869E-01 rms(prec ) = 0.55290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 5.5246 2.6226 2.2890 2.2890 1.9697 0.9777 0.9777 0.8342 0.8342 0.7199 0.7199 0.5015 0.3421 0.3421 0.3882 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.80125615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58218665 PAW double counting = 8781.64112744 -8793.66780564 entropy T*S EENTRO = -0.04238637 eigenvalues EBANDS = -1195.77036684 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71443901 eV energy without entropy = -59.67205264 energy(sigma->0) = -59.70031022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 763 total energy-change (2. order) :-0.3289638E-03 (-0.1735167E-03) number of electron 75.9999797 magnetization augmentation part 11.1456040 magnetization Broyden mixing: rms(total) = 0.28099E-01 rms(broyden)= 0.27650E-01 rms(prec ) = 0.41282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 5.3704 2.7835 2.1764 2.1764 2.1804 1.0684 1.0684 0.9704 0.8007 0.8007 0.6773 0.5903 0.5033 0.3421 0.3421 0.3879 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.81067264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58354258 PAW double counting = 8781.07010443 -8793.09692174 entropy T*S EENTRO = -0.05276361 eigenvalues EBANDS = -1195.75211890 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71476797 eV energy without entropy = -59.66200436 energy(sigma->0) = -59.69718010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3328087E-03 (-0.1065355E-04) number of electron 75.9999796 magnetization augmentation part 11.1472283 magnetization Broyden mixing: rms(total) = 0.12822E-01 rms(broyden)= 0.12819E-01 rms(prec ) = 0.18911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 5.3472 2.9392 2.3962 2.3962 2.2084 1.1988 1.1194 1.1194 0.8074 0.8074 0.8535 0.7116 0.7116 0.5025 0.3421 0.3421 0.3880 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.81958768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58358551 PAW double counting = 8781.22663337 -8793.25373175 entropy T*S EENTRO = -0.04984896 eigenvalues EBANDS = -1195.74621318 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71510078 eV energy without entropy = -59.66525182 energy(sigma->0) = -59.69848446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 662 total energy-change (2. order) :-0.1639597E-03 (-0.1097092E-04) number of electron 75.9999796 magnetization augmentation part 11.1493782 magnetization Broyden mixing: rms(total) = 0.71179E-02 rms(broyden)= 0.69321E-02 rms(prec ) = 0.10612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 6.1982 3.0546 3.0546 2.9608 2.1439 1.5402 1.0120 1.0120 0.9742 0.9742 0.8010 0.8010 0.6647 0.6647 0.5022 0.3421 0.3421 0.3880 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.82815309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58359463 PAW double counting = 8781.56066841 -8793.58798720 entropy T*S EENTRO = -0.04607876 eigenvalues EBANDS = -1195.74137063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71526474 eV energy without entropy = -59.66918598 energy(sigma->0) = -59.69990515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.1259616E-03 (-0.6374990E-05) number of electron 75.9999796 magnetization augmentation part 11.1480595 magnetization Broyden mixing: rms(total) = 0.41609E-02 rms(broyden)= 0.41252E-02 rms(prec ) = 0.61257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 6.9106 3.1637 3.1637 2.4721 2.4721 1.9857 1.1226 1.1226 1.0122 1.0122 0.8063 0.8063 0.7351 0.7351 0.7148 0.5026 0.3421 0.3421 0.3880 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.83122231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58380343 PAW double counting = 8781.55958780 -8793.58701383 entropy T*S EENTRO = -0.04786491 eigenvalues EBANDS = -1195.73674279 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71539070 eV energy without entropy = -59.66752580 energy(sigma->0) = -59.69943574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.1773649E-04 (-0.2727581E-06) number of electron 75.9999796 magnetization augmentation part 11.1480943 magnetization Broyden mixing: rms(total) = 0.37411E-02 rms(broyden)= 0.37399E-02 rms(prec ) = 0.56001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 7.3864 3.7570 2.4913 2.4913 2.5556 2.0306 1.1932 1.1932 1.2497 1.0045 1.0045 0.8059 0.8059 0.8236 0.6940 0.6940 0.5025 0.3421 0.3421 0.3880 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.83188791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58378810 PAW double counting = 8781.66441422 -8793.69173843 entropy T*S EENTRO = -0.04782133 eigenvalues EBANDS = -1195.73622499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71540844 eV energy without entropy = -59.66758711 energy(sigma->0) = -59.69946800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.6237427E-05 (-0.2275222E-05) number of electron 75.9999796 magnetization augmentation part 11.1480943 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1701.61155812 -Hartree energ DENC = -7320.83134359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58362605 PAW double counting = 8781.66394633 -8793.69127980 entropy T*S EENTRO = -0.04658653 eigenvalues EBANDS = -1195.73783905 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71541468 eV energy without 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.2745438 -10.7114010 -11.2028841 1.4281124 0.1477805 -0.1675875 in kB -21.2681732 -17.1615638 -17.9490069 2.2880893 0.2367705 -0.2685048 external PRESSURE = -18.7929146 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.635 0.940 0.489 2.064 2 0.594 0.885 0.493 1.973 3 1.100 1.769 0.029 2.898 4 1.477 3.742 0.006 5.226 5 1.478 3.739 0.006 5.223 6 1.478 3.742 0.007 5.226 7 1.473 3.748 0.005 5.226 8 1.477 3.739 0.006 5.222 9 1.498 3.626 0.015 5.140 10 1.474 3.750 0.006 5.230 11 1.482 3.718 0.005 5.206 12 1.490 3.599 0.001 5.090 -------------------------------------------------- tot 15.66 37.00 1.07 53.72 total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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): 197.158 User time (sec): 196.082 System time (sec): 1.076 Elapsed time (sec): 197.321 Maximum memory used (kb): 921736. Average memory used (kb): N/A Minor page faults: 192101 Major page faults: 0 Voluntary context switches: 2618