vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:45:31 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 0.311 0.769 0.536- 4 1.58 6 1.59 5 1.59 3 1.84 2 0.324 0.369 0.525- 10 1.56 8 1.61 7 1.64 11 1.82 3 0.391 0.604 0.521- 9 1.40 1 1.84 4 0.317 0.850 0.401- 1 1.58 5 0.385 0.849 0.651- 1 1.59 6 0.161 0.736 0.578- 1 1.59 7 0.200 0.439 0.608- 2 1.64 8 0.341 0.247 0.629- 2 1.61 9 0.519 0.646 0.483- 3 1.40 10 0.256 0.313 0.396- 2 1.56 11 0.454 0.425 0.411- 2 1.82 12 0.566 0.323 0.511- 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) 0.310906380 0.768517000 0.535613480 0.323540480 0.369428350 0.524670690 0.391148370 0.604060990 0.521229240 0.317107350 0.849964610 0.400865730 0.384853500 0.849420860 0.650656910 0.161460590 0.736283030 0.577592530 0.200129600 0.439181180 0.607570830 0.340686470 0.247152290 0.628548640 0.519056450 0.646497950 0.482510480 0.256420400 0.313494450 0.395993580 0.453519810 0.425285830 0.410667290 0.565574310 0.323465250 0.511351340 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) 0.31090638 0.76851700 0.53561348 0.32354048 0.36942835 0.52467069 0.39114837 0.60406099 0.52122924 0.31710735 0.84996461 0.40086573 0.38485350 0.84942086 0.65065691 0.16146059 0.73628303 0.57759253 0.20012960 0.43918118 0.60757083 0.34068647 0.24715229 0.62854864 0.51905645 0.64649795 0.48251048 0.25642040 0.31349445 0.39599358 0.45351981 0.42528583 0.41066729 0.56557431 0.32346525 0.51135134 position of ions in cartesian coordinates (Angst): 3.10906380 7.68517000 5.35613480 3.23540480 3.69428350 5.24670690 3.91148370 6.04060990 5.21229240 3.17107350 8.49964610 4.00865730 3.84853500 8.49420860 6.50656910 1.61460590 7.36283030 5.77592530 2.00129600 4.39181180 6.07570830 3.40686470 2.47152290 6.28548640 5.19056450 6.46497950 4.82510480 2.56420400 3.13494450 3.95993580 4.53519810 4.25285830 4.10667290 5.65574310 3.23465250 5.11351340 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2269 Maximum index for augmentation-charges 4068 (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) : 0.7889268E+03 (-0.2585997E+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 = 1736.24148124 -Hartree energ DENC = -7246.98297261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70677692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00829523 eigenvalues EBANDS = -447.86064817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 788.92680127 eV energy without entropy = 788.91850604 energy(sigma->0) = 788.92403619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6840173E+03 (-0.6662682E+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 = 1736.24148124 -Hartree energ DENC = -7246.98297261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70677692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00356289 eigenvalues EBANDS = -1131.87324767 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.90946942 eV energy without entropy = 104.90590654 energy(sigma->0) = 104.90828179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1639145E+03 (-0.1632004E+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 = 1736.24148124 -Hartree energ DENC = -7246.98297261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70677692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00206201 eigenvalues EBANDS = -1295.78625407 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00503786 eV energy without entropy = -59.00709986 energy(sigma->0) = -59.00572519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4781849E+01 (-0.4767403E+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 = 1736.24148124 -Hartree energ DENC = -7246.98297261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70677692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01197018 eigenvalues EBANDS = -1300.57801129 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.78688689 eV energy without entropy = -63.79885708 energy(sigma->0) = -63.79087696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.8342956E-01 (-0.8333697E-01) number of electron 76.0000072 magnetization augmentation part 12.1081982 magnetization Broyden mixing: rms(total) = 0.20207E+01 rms(broyden)= 0.20166E+01 rms(prec ) = 0.25372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7246.98297261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70677692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01196465 eigenvalues EBANDS = -1300.66143531 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.87031645 eV energy without entropy = -63.88228110 energy(sigma->0) = -63.87430467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 793 total energy-change (2. order) :-0.1170084E+00 (-0.1191721E+02) number of electron 76.0000092 magnetization augmentation part 10.9021734 magnetization Broyden mixing: rms(total) = 0.19889E+01 rms(broyden)= 0.19818E+01 rms(prec ) = 0.25385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5104 0.5104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7353.74229955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74051432 PAW double counting = 6414.08929229 -6429.11718858 entropy T*S EENTRO = 0.01880862 eigenvalues EBANDS = -1197.95043698 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.98732487 eV energy without entropy = -64.00613348 energy(sigma->0) = -63.99359440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.5931401E+01 (-0.1422460E+01) number of electron 76.0000089 magnetization augmentation part 11.1255583 magnetization Broyden mixing: rms(total) = 0.82247E+00 rms(broyden)= 0.81999E+00 rms(prec ) = 0.93414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8062 1.0569 0.5555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7345.79897049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33878351 PAW double counting = 6861.31519492 -6875.14286942 entropy T*S EENTRO = 0.01926219 eigenvalues EBANDS = -1200.76130970 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.05592397 eV energy without entropy = -58.07518616 energy(sigma->0) = -58.06234470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2709402E+00 (-0.9557339E+00) number of electron 76.0000062 magnetization augmentation part 11.2872879 magnetization Broyden mixing: rms(total) = 0.86458E+00 rms(broyden)= 0.85915E+00 rms(prec ) = 0.12288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8505 1.5694 0.4910 0.4910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7348.83332180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65080721 PAW double counting = 7567.13250475 -7580.13090645 entropy T*S EENTRO = 0.02389204 eigenvalues EBANDS = -1199.14382492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.32686414 eV energy without entropy = -58.35075618 energy(sigma->0) = -58.33482815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1051 total energy-change (2. order) :-0.2485287E+00 (-0.1729784E+01) number of electron 76.0000092 magnetization augmentation part 10.9739640 magnetization Broyden mixing: rms(total) = 0.10498E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.14456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8698 1.7265 0.9740 0.3894 0.3894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7356.18049993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12152571 PAW double counting = 8070.04678958 -8082.71243189 entropy T*S EENTRO = 0.02103152 eigenvalues EBANDS = -1192.84579283 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57539283 eV energy without entropy = -58.59642434 energy(sigma->0) = -58.58240333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 950 total energy-change (2. order) : 0.1861034E-01 (-0.1974655E+01) number of electron 76.0000061 magnetization augmentation part 11.2902862 magnetization Broyden mixing: rms(total) = 0.93749E+00 rms(broyden)= 0.92791E+00 rms(prec ) = 0.13473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 2.1541 0.9827 0.8517 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7354.96455108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09438622 PAW double counting = 8296.50141081 -8308.74097590 entropy T*S EENTRO = 0.01294342 eigenvalues EBANDS = -1194.43398098 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.55678249 eV energy without entropy = -58.56972591 energy(sigma->0) = -58.56109696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.6021927E+00 (-0.1677064E+00) number of electron 76.0000075 magnetization augmentation part 11.1849744 magnetization Broyden mixing: rms(total) = 0.46487E+00 rms(broyden)= 0.46405E+00 rms(prec ) = 0.66128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 2.2252 1.0694 0.6645 0.6645 0.3758 0.3758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.32278516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35083243 PAW double counting = 8519.95621988 -8531.99121108 entropy T*S EENTRO = 0.02677896 eigenvalues EBANDS = -1189.94840980 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.95458974 eV energy without entropy = -57.98136869 energy(sigma->0) = -57.96351606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2489132E-01 (-0.1565036E+00) number of electron 76.0000088 magnetization augmentation part 11.0615237 magnetization Broyden mixing: rms(total) = 0.35324E+00 rms(broyden)= 0.34646E+00 rms(prec ) = 0.47975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 2.2330 1.0913 0.8604 0.5874 0.5874 0.3499 0.3499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.87727428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37574901 PAW double counting = 8540.35595216 -8552.35260841 entropy T*S EENTRO = 0.04200351 eigenvalues EBANDS = -1189.44750543 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92969842 eV energy without entropy = -57.97170193 energy(sigma->0) = -57.94369959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.2108447E-01 (-0.1287624E-01) number of electron 76.0000084 magnetization augmentation part 11.0927277 magnetization Broyden mixing: rms(total) = 0.17011E+00 rms(broyden)= 0.17005E+00 rms(prec ) = 0.22896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 2.2283 1.2826 0.8257 0.8257 0.9460 0.3550 0.3550 0.4554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.54202706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34718105 PAW double counting = 8526.92910071 -8538.89724783 entropy T*S EENTRO = 0.04888393 eigenvalues EBANDS = -1189.76848976 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.90861395 eV energy without entropy = -57.95749787 energy(sigma->0) = -57.92490859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3701833E-01 (-0.7039008E-01) number of electron 76.0000073 magnetization augmentation part 11.1791432 magnetization Broyden mixing: rms(total) = 0.37711E+00 rms(broyden)= 0.37409E+00 rms(prec ) = 0.54226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 2.1401 2.1401 0.9717 0.9717 0.7293 0.7293 0.3575 0.3575 0.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.27694649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32982444 PAW double counting = 8499.62083297 -8511.55406983 entropy T*S EENTRO = 0.04943932 eigenvalues EBANDS = -1190.08869772 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.94563228 eV energy without entropy = -57.99507160 energy(sigma->0) = -57.96211205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.3906776E-01 (-0.7839264E-01) number of electron 76.0000084 magnetization augmentation part 11.0848848 magnetization Broyden mixing: rms(total) = 0.20600E+00 rms(broyden)= 0.20131E+00 rms(prec ) = 0.28756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 2.5549 1.9624 1.0387 0.8856 0.8856 0.6730 0.6730 0.3581 0.3581 0.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.36552666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34616274 PAW double counting = 8473.53992100 -8485.43561592 entropy T*S EENTRO = 0.04581429 eigenvalues EBANDS = -1190.01130500 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.90656452 eV energy without entropy = -57.95237881 energy(sigma->0) = -57.92183595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1383341E-01 (-0.2566796E-01) number of electron 76.0000077 magnetization augmentation part 11.1389951 magnetization Broyden mixing: rms(total) = 0.13412E+00 rms(broyden)= 0.13229E+00 rms(prec ) = 0.19211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 2.6167 1.8887 1.2361 0.8950 0.8950 0.7590 0.7590 0.8314 0.3578 0.3578 0.5090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.31846414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33595239 PAW double counting = 8472.60620000 -8484.48020103 entropy T*S EENTRO = 0.04432621 eigenvalues EBANDS = -1190.08219639 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92039793 eV energy without entropy = -57.96472415 energy(sigma->0) = -57.93517334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.1739921E-03 (-0.5726708E-03) number of electron 76.0000078 magnetization augmentation part 11.1317496 magnetization Broyden mixing: rms(total) = 0.90093E-01 rms(broyden)= 0.90090E-01 rms(prec ) = 0.13075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 2.8051 2.0143 2.0143 1.0043 1.0043 0.8447 0.8447 0.6739 0.6739 0.3579 0.3579 0.4944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.28106060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33355065 PAW double counting = 8468.87786695 -8480.74456962 entropy T*S EENTRO = 0.04451039 eigenvalues EBANDS = -1190.12450673 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92022394 eV energy without entropy = -57.96473433 energy(sigma->0) = -57.93506074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.5838133E-03 (-0.3511171E-02) number of electron 76.0000081 magnetization augmentation part 11.1110841 magnetization Broyden mixing: rms(total) = 0.32440E-01 rms(broyden)= 0.30534E-01 rms(prec ) = 0.43051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 2.8462 2.3404 1.7674 0.8461 0.8461 0.9660 0.9660 0.9579 0.6846 0.6846 0.3580 0.3580 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.26430677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33435182 PAW double counting = 8466.92918876 -8478.79341724 entropy T*S EENTRO = 0.04473064 eigenvalues EBANDS = -1190.14533999 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92080775 eV energy without entropy = -57.96553840 energy(sigma->0) = -57.93571797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4375968E-02 (-0.1505930E-03) number of electron 76.0000080 magnetization augmentation part 11.1150142 magnetization Broyden mixing: rms(total) = 0.10862E-01 rms(broyden)= 0.10851E-01 rms(prec ) = 0.14888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 2.9620 2.5831 1.6985 1.1793 1.1793 0.8315 0.8315 0.9070 0.9070 0.6640 0.6640 0.3579 0.3579 0.4963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.17453670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32743994 PAW double counting = 8464.39135190 -8476.25613473 entropy T*S EENTRO = 0.04423154 eigenvalues EBANDS = -1190.23152071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92518372 eV energy without entropy = -57.96941526 energy(sigma->0) = -57.93992757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1684337E-02 (-0.6369757E-03) number of electron 76.0000081 magnetization augmentation part 11.1065051 magnetization Broyden mixing: rms(total) = 0.60859E-01 rms(broyden)= 0.60665E-01 rms(prec ) = 0.87114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 3.7920 2.6885 1.9369 1.9369 1.0346 1.0346 0.8681 0.8681 0.8174 0.8174 0.3580 0.3580 0.6831 0.6831 0.4969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.16572838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32684531 PAW double counting = 8464.24445749 -8476.11440738 entropy T*S EENTRO = 0.04430823 eigenvalues EBANDS = -1190.23632835 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92686806 eV energy without entropy = -57.97117629 energy(sigma->0) = -57.94163747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1837824E-02 (-0.6234798E-03) number of electron 76.0000080 magnetization augmentation part 11.1148414 magnetization Broyden mixing: rms(total) = 0.98020E-02 rms(broyden)= 0.90318E-02 rms(prec ) = 0.12915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 4.6657 2.4821 2.4821 1.8577 1.0302 1.0302 0.9590 0.9590 0.8325 0.8325 0.3580 0.3580 0.8536 0.6768 0.6768 0.4969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.14074184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32544988 PAW double counting = 8466.70228875 -8478.57495756 entropy T*S EENTRO = 0.04436244 eigenvalues EBANDS = -1190.25541693 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92503024 eV energy without entropy = -57.96939268 energy(sigma->0) = -57.93981772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1462036E-02 (-0.1500262E-04) number of electron 76.0000080 magnetization augmentation part 11.1159537 magnetization Broyden mixing: rms(total) = 0.35667E-02 rms(broyden)= 0.33203E-02 rms(prec ) = 0.46796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 4.9404 2.5944 2.5944 1.8069 1.1929 1.1929 0.3580 0.3580 0.8487 0.8487 1.0116 0.9431 0.6813 0.6813 0.7979 0.7979 0.4968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.12676094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32386444 PAW double counting = 8467.49635518 -8479.36834171 entropy T*S EENTRO = 0.04445720 eigenvalues EBANDS = -1190.27005147 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92649227 eV energy without entropy = -57.97094947 energy(sigma->0) = -57.94131134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.2910109E-03 (-0.2578679E-05) number of electron 76.0000080 magnetization augmentation part 11.1162922 magnetization Broyden mixing: rms(total) = 0.13691E-02 rms(broyden)= 0.12913E-02 rms(prec ) = 0.17729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 5.8045 2.6030 2.6030 1.9467 1.9467 1.0439 1.0439 0.3580 0.3580 0.8391 0.8391 0.6790 0.6790 0.9731 0.9731 0.8492 0.8492 0.4969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.12678074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32415292 PAW double counting = 8467.91498934 -8479.78721112 entropy T*S EENTRO = 0.04440731 eigenvalues EBANDS = -1190.27032602 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92678328 eV energy without entropy = -57.97119059 energy(sigma->0) = -57.94158572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.9446781E-04 (-0.7130900E-05) number of electron 76.0000080 magnetization augmentation part 11.1171672 magnetization Broyden mixing: rms(total) = 0.47402E-02 rms(broyden)= 0.47057E-02 rms(prec ) = 0.67625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 6.4111 2.8426 2.8426 2.5577 1.5728 1.1881 1.1881 1.0770 1.0770 0.3580 0.3580 0.8478 0.8478 0.8354 0.8354 0.6799 0.6799 0.4969 0.8091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.11872845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32389624 PAW double counting = 8467.44826752 -8479.32026230 entropy T*S EENTRO = 0.04434942 eigenvalues EBANDS = -1190.27838519 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92687775 eV energy without entropy = -57.97122717 energy(sigma->0) = -57.94166089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.2901134E-04 (-0.2769506E-05) number of electron 76.0000080 magnetization augmentation part 11.1167258 magnetization Broyden mixing: rms(total) = 0.18824E-02 rms(broyden)= 0.18746E-02 rms(prec ) = 0.26313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 7.2913 2.8978 2.8978 2.4504 1.5970 1.5970 1.1821 1.1821 0.3580 0.3580 0.8469 0.8469 1.0639 0.4969 0.6798 0.6798 0.8718 0.8718 0.8195 0.8195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.11489246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32371045 PAW double counting = 8467.04701567 -8478.91856973 entropy T*S EENTRO = 0.04431207 eigenvalues EBANDS = -1190.28246779 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92690676 eV energy without entropy = -57.97121883 energy(sigma->0) = -57.94167745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1830042E-04 (-0.5394856E-06) number of electron 76.0000080 magnetization augmentation part 11.1165033 magnetization Broyden mixing: rms(total) = 0.70030E-03 rms(broyden)= 0.68342E-03 rms(prec ) = 0.90167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 7.4697 3.2182 2.3841 2.3841 2.0403 1.4738 1.2094 1.2094 0.3580 0.3580 0.8498 0.8498 1.0405 0.4969 0.6796 0.6796 0.8468 0.8468 0.8943 0.8943 0.8030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.11656777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32380005 PAW double counting = 8467.11826755 -8478.98970539 entropy T*S EENTRO = 0.04432395 eigenvalues EBANDS = -1190.28102847 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92692506 eV energy without entropy = -57.97124901 energy(sigma->0) = -57.94169971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.8928832E-05 (-0.9272505E-07) number of electron 76.0000080 magnetization augmentation part 11.1165033 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.24148124 -Hartree energ DENC = -7359.11760688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32383650 PAW double counting = 8467.25133682 -8479.12278318 entropy T*S EENTRO = 0.04434457 eigenvalues EBANDS = -1190.28004685 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92693399 eV energy without entropy = -57.97127856 energy(sigma->0) = -57.94171551 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.3679 2 -96.5643 3 -76.6822 4 -86.3783 5 -86.2794 6 -86.2007 7 -85.3693 8 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ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 249.84002 2797.83119 -1311.43448 -52.15681 -55.14281 -356.49422 Hartree 2064.86292 4581.01089 713.25114 -77.95854 -7.14470 -258.50052 E(xc) -406.36445 -406.89695 -407.47023 0.18147 -0.09947 -0.44039 Local -3381.50321 -8491.19611 -489.19481 137.24457 49.87900 610.72976 n-local -305.27712 -309.95142 -301.71086 -1.25216 -2.15368 1.33057 augment 148.16614 153.89565 149.86346 -0.04861 2.63683 -0.02295 Kinetic 1598.03843 1642.93876 1614.26673 -7.62385 13.60264 7.91560 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.1586337 -12.2893408 -12.3504134 -1.6139305 1.5778158 4.5178480 in kB -19.4802873 -19.6897032 -19.7875523 -2.5858029 2.5279408 7.2383936 external PRESSURE = -19.6525143 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.240E+02 -.292E+02 -.510E+01 -.248E+02 0.287E+02 0.522E+01 0.435E+00 0.148E+00 0.230E+00 0.245E-02 -.427E-02 -.127E-03 -.755E+01 -.198E+01 -.444E+02 -.342E+01 -.695E+01 0.430E+02 0.114E+02 0.909E+01 0.211E+01 -.362E-02 0.294E-02 0.201E-02 0.803E+02 0.109E+02 -.704E+02 -.963E+02 -.320E+02 0.808E+02 0.160E+02 0.219E+02 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-1.175080 0.165400 0.682831 5.65574 3.23465 5.11351 0.517608 -0.733726 0.559133 ----------------------------------------------------------------------------------- total drift: 0.012430 0.020485 0.014281 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -57.9269339904 eV energy without entropy= -57.9712785628 energy(sigma->0) = -57.94171551 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.631 0.933 0.483 2.047 2 0.592 0.832 0.444 1.867 3 1.067 1.830 0.023 2.919 4 1.477 3.745 0.006 5.228 5 1.477 3.738 0.006 5.222 6 1.477 3.742 0.006 5.225 7 1.477 3.727 0.005 5.209 8 1.477 3.733 0.006 5.216 9 1.497 3.626 0.012 5.135 10 1.475 3.767 0.007 5.249 11 1.503 3.620 0.005 5.128 12 1.500 3.570 0.002 5.072 -------------------------------------------------- tot 15.65 36.86 1.01 53.52 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 200.410 User time (sec): 199.386 System time (sec): 1.024 Elapsed time (sec): 200.556 Maximum memory used (kb): 917720. Average memory used (kb): N/A Minor page faults: 172884 Major page faults: 0 Voluntary context switches: 5521