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 04:01:50 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 0.299 0.756 0.541- 6 1.57 5 1.57 4 1.58 3 1.84 2 0.317 0.398 0.510- 8 1.59 10 1.60 7 1.63 11 1.65 3 2.07 3 0.383 0.593 0.531- 9 1.37 1 1.84 2 2.07 4 0.319 0.821 0.400- 1 1.58 5 0.378 0.833 0.653- 1 1.57 6 0.147 0.741 0.576- 1 1.57 7 0.198 0.478 0.589- 2 1.63 8 0.367 0.300 0.625- 2 1.59 9 0.516 0.623 0.512- 3 1.37 10 0.221 0.329 0.402- 2 1.60 11 0.449 0.403 0.411- 2 1.65 12 0.631 0.298 0.496- 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) 0.298870480 0.755549340 0.541274880 0.316930030 0.397839260 0.510388070 0.383476370 0.592992810 0.530643820 0.319353410 0.821341660 0.399616380 0.377809540 0.833107390 0.653140820 0.146866020 0.741208690 0.576397560 0.198363450 0.478073810 0.588911710 0.366518490 0.300200390 0.624981430 0.515506380 0.623077420 0.512093880 0.220506770 0.328835080 0.402371400 0.449170190 0.402516590 0.411176490 0.631032630 0.298009400 0.496274290 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) 0.29887048 0.75554934 0.54127488 0.31693003 0.39783926 0.51038807 0.38347637 0.59299281 0.53064382 0.31935341 0.82134166 0.39961638 0.37780954 0.83310739 0.65314082 0.14686602 0.74120869 0.57639756 0.19836345 0.47807381 0.58891171 0.36651849 0.30020039 0.62498143 0.51550638 0.62307742 0.51209388 0.22050677 0.32883508 0.40237140 0.44917019 0.40251659 0.41117649 0.63103263 0.29800940 0.49627429 position of ions in cartesian coordinates (Angst): 2.98870480 7.55549340 5.41274880 3.16930030 3.97839260 5.10388070 3.83476370 5.92992810 5.30643820 3.19353410 8.21341660 3.99616380 3.77809540 8.33107390 6.53140820 1.46866020 7.41208690 5.76397560 1.98363450 4.78073810 5.88911710 3.66518490 3.00200390 6.24981430 5.15506380 6.23077420 5.12093880 2.20506770 3.28835080 4.02371400 4.49170190 4.02516590 4.11176490 6.31032630 2.98009400 4.96274290 -------------------------------------------------------------------------------------------------------- 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 2282 Maximum index for augmentation-charges 4058 (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 : 904 total energy-change (2. order) : 0.7949602E+03 (-0.2590048E+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 = 1722.38148277 -Hartree energ DENC = -7223.39792575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11233242 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00220415 eigenvalues EBANDS = -451.94733190 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.96022204 eV energy without entropy = 794.96242619 energy(sigma->0) = 794.96095676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6928083E+03 (-0.6738910E+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 = 1722.38148277 -Hartree energ DENC = -7223.39792575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11233242 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00979948 eigenvalues EBANDS = -1144.74799507 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.15196354 eV energy without entropy = 102.16176302 energy(sigma->0) = 102.15523003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.1632702E+03 (-0.1625822E+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 = 1722.38148277 -Hartree energ DENC = -7223.39792575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11233242 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00151370 eigenvalues EBANDS = -1308.02950980 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.11823801 eV energy without entropy = -61.11975171 energy(sigma->0) = -61.11874258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4798020E+01 (-0.4783398E+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 = 1722.38148277 -Hartree energ DENC = -7223.39792575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11233242 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161546 eigenvalues EBANDS = -1312.83763189 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.91625834 eV energy without entropy = -65.92787380 energy(sigma->0) = -65.92013016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.7743396E-01 (-0.7731322E-01) number of electron 76.0000334 magnetization augmentation part 12.0992518 magnetization Broyden mixing: rms(total) = 0.20724E+01 rms(broyden)= 0.20683E+01 rms(prec ) = 0.26169E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7223.39792575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11233242 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1312.91504666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.99369230 eV energy without entropy = -66.00528857 energy(sigma->0) = -65.99755772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) : 0.7239337E+00 (-0.1207359E+02) number of electron 76.0000303 magnetization augmentation part 11.0014954 magnetization Broyden mixing: rms(total) = 0.21134E+01 rms(broyden)= 0.21055E+01 rms(prec ) = 0.27274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4936 0.4936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7321.91615881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07352931 PAW double counting = 6512.13969066 -6527.12788115 entropy T*S EENTRO = -0.02577894 eigenvalues EBANDS = -1217.52714627 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.26975865 eV energy without entropy = -65.24397971 energy(sigma->0) = -65.26116567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.5732674E+01 (-0.2294919E+01) number of electron 76.0000304 magnetization augmentation part 11.2847169 magnetization Broyden mixing: rms(total) = 0.10301E+01 rms(broyden)= 0.10204E+01 rms(prec ) = 0.13972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8137 1.2725 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7320.89677499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78072368 PAW double counting = 6985.38858856 -6999.38016041 entropy T*S EENTRO = 0.02447461 eigenvalues EBANDS = -1213.56792216 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53708416 eV energy without entropy = -59.56155877 energy(sigma->0) = -59.54524236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9518820E+00 (-0.2766998E+01) number of electron 76.0000342 magnetization augmentation part 11.0474715 magnetization Broyden mixing: rms(total) = 0.13721E+01 rms(broyden)= 0.13656E+01 rms(prec ) = 0.19380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6739 1.2658 0.5229 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7327.55739460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40192470 PAW double counting = 7948.41147415 -7961.62141677 entropy T*S EENTRO = -0.12871469 eigenvalues EBANDS = -1209.10882546 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.48896611 eV energy without entropy = -60.36025142 energy(sigma->0) = -60.44606121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.1575208E+01 (-0.3842572E+00) number of electron 76.0000295 magnetization augmentation part 11.1169787 magnetization Broyden mixing: rms(total) = 0.67939E+00 rms(broyden)= 0.66247E+00 rms(prec ) = 0.77133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8337 1.6482 1.1268 0.3427 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7329.45086196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44076926 PAW double counting = 8116.83843865 -8129.81445592 entropy T*S EENTRO = 0.03485869 eigenvalues EBANDS = -1206.07649321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91375793 eV energy without entropy = -58.94861662 energy(sigma->0) = -58.92537750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1030906E+01 (-0.1378553E+01) number of electron 76.0000309 magnetization augmentation part 11.3189561 magnetization Broyden mixing: rms(total) = 0.92604E+00 rms(broyden)= 0.91952E+00 rms(prec ) = 0.14012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7959 2.0070 0.8944 0.5715 0.2534 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7331.36607655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47801027 PAW double counting = 8600.91211621 -8613.30194496 entropy T*S EENTRO = 0.02060079 eigenvalues EBANDS = -1205.80135611 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.94466379 eV energy without entropy = -59.96526459 energy(sigma->0) = -59.95153073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7961618E+00 (-0.6334603E-01) number of electron 76.0000305 magnetization augmentation part 11.2675397 magnetization Broyden mixing: rms(total) = 0.75781E+00 rms(broyden)= 0.75770E+00 rms(prec ) = 0.11762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8643 2.1760 1.0360 0.7213 0.7213 0.2980 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7334.57325892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72971545 PAW double counting = 8827.09740577 -8839.40533777 entropy T*S EENTRO = 0.05863122 eigenvalues EBANDS = -1202.16964434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14850204 eV energy without entropy = -59.20713326 energy(sigma->0) = -59.16804578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2496524E+00 (-0.1074499E+01) number of electron 76.0000316 magnetization augmentation part 11.0467411 magnetization Broyden mixing: rms(total) = 0.10045E+01 rms(broyden)= 0.99749E+00 rms(prec ) = 0.15099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 2.1551 1.1500 0.7048 0.7048 0.2225 0.3310 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7335.29810045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88110014 PAW double counting = 8932.56029639 -8944.76244864 entropy T*S EENTRO = -0.11973591 eigenvalues EBANDS = -1201.77325253 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39815444 eV energy without entropy = -59.27841853 energy(sigma->0) = -59.35824247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.5070064E+00 (-0.1222677E+00) number of electron 76.0000305 magnetization augmentation part 11.1302430 magnetization Broyden mixing: rms(total) = 0.27600E+00 rms(broyden)= 0.27384E+00 rms(prec ) = 0.36122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 2.4056 1.4343 1.0252 0.5233 0.5233 0.2227 0.3216 0.3216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.24357117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88064407 PAW double counting = 8921.30572285 -8933.48968641 entropy T*S EENTRO = -0.03038683 eigenvalues EBANDS = -1200.42785713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89114807 eV energy without entropy = -58.86076124 energy(sigma->0) = -58.88101913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4277870E-01 (-0.5800155E-01) number of electron 76.0000306 magnetization augmentation part 11.2100394 magnetization Broyden mixing: rms(total) = 0.42997E+00 rms(broyden)= 0.42650E+00 rms(prec ) = 0.66412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 2.4105 1.5141 1.0172 0.5642 0.5642 0.2246 0.3086 0.3596 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7337.13033745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90146829 PAW double counting = 8950.36266809 -8962.50469799 entropy T*S EENTRO = 0.02490574 eigenvalues EBANDS = -1199.70191999 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93392677 eV energy without entropy = -58.95883250 energy(sigma->0) = -58.94222868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.9194584E-02 (-0.5180486E-02) number of electron 76.0000308 magnetization augmentation part 11.1840179 magnetization Broyden mixing: rms(total) = 0.20207E+00 rms(broyden)= 0.20192E+00 rms(prec ) = 0.31595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8586 2.4109 1.9740 1.0093 0.7163 0.7163 0.4324 0.4324 0.2241 0.3353 0.3353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.96111901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88772361 PAW double counting = 8939.89882977 -8952.02904028 entropy T*S EENTRO = -0.01862434 eigenvalues EBANDS = -1199.81648848 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92473218 eV energy without entropy = -58.90610784 energy(sigma->0) = -58.91852407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.4869790E-01 (-0.1392860E-01) number of electron 76.0000307 magnetization augmentation part 11.2295748 magnetization Broyden mixing: rms(total) = 0.51376E+00 rms(broyden)= 0.51322E+00 rms(prec ) = 0.79369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 2.3109 2.1483 0.9500 0.7529 0.7529 0.5494 0.5494 0.2244 0.3720 0.3720 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.80634918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86160651 PAW double counting = 8903.23910535 -8915.35457771 entropy T*S EENTRO = 0.02824944 eigenvalues EBANDS = -1200.05545104 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.97343008 eV energy without entropy = -59.00167952 energy(sigma->0) = -58.98284656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6486350E-01 (-0.1224592E-01) number of electron 76.0000311 magnetization augmentation part 11.1818420 magnetization Broyden mixing: rms(total) = 0.15154E+00 rms(broyden)= 0.15006E+00 rms(prec ) = 0.22760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 2.5028 2.2747 1.0773 1.0773 1.0243 0.5343 0.5343 0.2245 0.4381 0.3806 0.3806 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.65111124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87599458 PAW double counting = 8895.99854872 -8908.10862211 entropy T*S EENTRO = -0.03646594 eigenvalues EBANDS = -1200.10089715 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90856658 eV energy without entropy = -58.87210064 energy(sigma->0) = -58.89641127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.2512707E-01 (-0.1053110E-01) number of electron 76.0000313 magnetization augmentation part 11.1401831 magnetization Broyden mixing: rms(total) = 0.18505E+00 rms(broyden)= 0.18305E+00 rms(prec ) = 0.28345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 2.7075 2.2359 1.2453 1.0179 1.0179 0.5261 0.5261 0.6146 0.4556 0.3842 0.3842 0.2244 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.57416060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86393554 PAW double counting = 8892.34787389 -8904.44807024 entropy T*S EENTRO = -0.07197393 eigenvalues EBANDS = -1200.16528486 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93369365 eV energy without entropy = -58.86171972 energy(sigma->0) = -58.90970234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.5091950E-02 (-0.3037056E-03) number of electron 76.0000312 magnetization augmentation part 11.1470202 magnetization Broyden mixing: rms(total) = 0.12611E+00 rms(broyden)= 0.12606E+00 rms(prec ) = 0.19531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 2.7215 2.1736 1.5515 0.9773 0.8361 0.8361 0.6013 0.6013 0.5512 0.2244 0.3932 0.3932 0.3076 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.61310411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85761355 PAW double counting = 8894.08692174 -8906.18854003 entropy T*S EENTRO = -0.06558246 eigenvalues EBANDS = -1200.13008084 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93878560 eV energy without entropy = -58.87320314 energy(sigma->0) = -58.91692478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.9916139E-03 (-0.1153711E-02) number of electron 76.0000311 magnetization augmentation part 11.1606293 magnetization Broyden mixing: rms(total) = 0.20468E-01 rms(broyden)= 0.19168E-01 rms(prec ) = 0.29450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 2.6364 2.3789 2.3789 1.0397 0.8670 0.8670 0.8508 0.5622 0.5622 0.5265 0.2244 0.3762 0.3762 0.3095 0.4102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.63444371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85492527 PAW double counting = 8897.00176455 -8909.10806143 entropy T*S EENTRO = -0.05483297 eigenvalues EBANDS = -1200.11113224 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93779399 eV energy without entropy = -58.88296101 energy(sigma->0) = -58.91951633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.5515018E-02 (-0.9100735E-04) number of electron 76.0000311 magnetization augmentation part 11.1589123 magnetization Broyden mixing: rms(total) = 0.33328E-01 rms(broyden)= 0.33275E-01 rms(prec ) = 0.49809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 3.4664 2.6202 2.6202 1.1080 0.8964 0.8964 0.8300 0.8300 0.5553 0.5553 0.2244 0.3871 0.3871 0.3088 0.4195 0.4195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.57668463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84925153 PAW double counting = 8904.08111847 -8916.19227862 entropy T*S EENTRO = -0.05603504 eigenvalues EBANDS = -1200.16266726 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94330900 eV energy without entropy = -58.88727396 energy(sigma->0) = -58.92463066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6654557E-03 (-0.1678476E-03) number of electron 76.0000311 magnetization augmentation part 11.1640313 magnetization Broyden mixing: rms(total) = 0.14200E-01 rms(broyden)= 0.13881E-01 rms(prec ) = 0.19569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 4.5676 2.5555 2.3115 1.3456 0.8872 0.8872 0.9284 0.9284 0.5619 0.5619 0.2244 0.3849 0.3849 0.3090 0.4873 0.4428 0.3937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.54960070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84576047 PAW double counting = 8904.68161197 -8916.79458251 entropy T*S EENTRO = -0.05127381 eigenvalues EBANDS = -1200.18987644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94397446 eV energy without entropy = -58.89270065 energy(sigma->0) = -58.92688319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.7598230E-03 (-0.2588945E-04) number of electron 76.0000311 magnetization augmentation part 11.1657437 magnetization Broyden mixing: rms(total) = 0.24308E-01 rms(broyden)= 0.24252E-01 rms(prec ) = 0.37410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1123 5.0021 2.5463 2.3992 1.6857 0.9725 0.9725 1.0456 0.8521 0.8521 0.5625 0.5625 0.2244 0.3851 0.3851 0.3090 0.4560 0.4141 0.3939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.53398093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84408296 PAW double counting = 8904.01284836 -8916.12588927 entropy T*S EENTRO = -0.04991891 eigenvalues EBANDS = -1200.20586304 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94473428 eV energy without entropy = -58.89481537 energy(sigma->0) = -58.92809465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.1735830E-03 (-0.3677846E-04) number of electron 76.0000311 magnetization augmentation part 11.1631459 magnetization Broyden mixing: rms(total) = 0.37453E-02 rms(broyden)= 0.35101E-02 rms(prec ) = 0.52418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 5.8594 2.5761 2.2451 2.0981 0.9582 0.9582 1.0544 0.9751 0.9121 0.9121 0.5627 0.5627 0.2244 0.3851 0.3851 0.3090 0.4565 0.4148 0.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.53285998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84440699 PAW double counting = 8904.66731758 -8916.77999788 entropy T*S EENTRO = -0.05270228 eigenvalues EBANDS = -1200.20505885 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94490787 eV energy without entropy = -58.89220558 energy(sigma->0) = -58.92734044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3569255E-03 (-0.8071759E-05) number of electron 76.0000311 magnetization augmentation part 11.1641479 magnetization Broyden mixing: rms(total) = 0.10721E-01 rms(broyden)= 0.10710E-01 rms(prec ) = 0.16383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 6.4835 2.7709 2.4765 2.4765 1.5193 0.9452 0.9452 0.8827 0.8827 0.9218 0.9218 0.5624 0.5624 0.2244 0.3852 0.3852 0.3090 0.4572 0.4157 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.52696074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84357703 PAW double counting = 8904.24950668 -8916.36204940 entropy T*S EENTRO = -0.05201083 eigenvalues EBANDS = -1200.21131408 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94526479 eV energy without entropy = -58.89325396 energy(sigma->0) = -58.92792785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.7531600E-04 (-0.5057675E-05) number of electron 76.0000311 magnetization augmentation part 11.1634933 magnetization Broyden mixing: rms(total) = 0.56917E-02 rms(broyden)= 0.56796E-02 rms(prec ) = 0.87376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 6.7492 3.0174 2.3673 2.3673 1.6868 0.9570 0.9570 0.9892 0.9892 0.8906 0.8906 0.5624 0.5624 0.6277 0.2244 0.3852 0.3852 0.3090 0.4566 0.4158 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.52289863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84329327 PAW double counting = 8903.72408143 -8915.83614030 entropy T*S EENTRO = -0.05228099 eigenvalues EBANDS = -1200.21538143 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94534011 eV energy without entropy = -58.89305912 energy(sigma->0) = -58.92791311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.6965520E-04 (-0.1695740E-04) number of electron 76.0000311 magnetization augmentation part 11.1618203 magnetization Broyden mixing: rms(total) = 0.75851E-02 rms(broyden)= 0.75208E-02 rms(prec ) = 0.11674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 7.1292 3.3947 2.6217 1.9266 1.9266 1.6200 0.9395 0.9395 1.0924 0.8720 0.8720 0.8837 0.5623 0.5623 0.2244 0.3090 0.3851 0.3851 0.3894 0.4126 0.4472 0.4472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.52481098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84365089 PAW double counting = 8903.84497290 -8915.95713278 entropy T*S EENTRO = -0.05374925 eigenvalues EBANDS = -1200.21232709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94540976 eV energy without entropy = -58.89166051 energy(sigma->0) = -58.92749335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.3417639E-04 (-0.4842201E-06) number of electron 76.0000311 magnetization augmentation part 11.1616305 magnetization Broyden mixing: rms(total) = 0.88972E-02 rms(broyden)= 0.88924E-02 rms(prec ) = 0.13777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 7.2176 3.4670 2.4786 2.3798 2.3798 1.7354 0.9386 0.9386 0.9444 0.9444 0.8576 0.8576 0.5623 0.5623 0.2244 0.3090 0.3851 0.3851 0.5303 0.5303 0.4560 0.4157 0.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.53165694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84396572 PAW double counting = 8904.03468869 -8916.14709018 entropy T*S EENTRO = -0.05390991 eigenvalues EBANDS = -1200.20542788 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94544394 eV energy without entropy = -58.89153403 energy(sigma->0) = -58.92747397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 502 total energy-change (2. order) : 0.1649273E-04 (-0.8387632E-05) number of electron 76.0000311 magnetization augmentation part 11.1628475 magnetization Broyden mixing: rms(total) = 0.12334E-02 rms(broyden)= 0.10688E-02 rms(prec ) = 0.16274E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 7.5770 3.8887 2.6673 2.0393 2.0393 1.7875 0.9408 0.9408 1.0858 1.0858 0.9372 0.8371 0.8371 0.8289 0.5623 0.5623 0.2244 0.3090 0.3851 0.3851 0.3898 0.4154 0.4659 0.4499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.53621299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84389408 PAW double counting = 8904.03595427 -8916.14858140 entropy T*S EENTRO = -0.05272495 eigenvalues EBANDS = -1200.20174302 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94542745 eV energy without entropy = -58.89270250 energy(sigma->0) = -58.92785246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) :-0.3458008E-04 (-0.2874995E-06) number of electron 76.0000311 magnetization augmentation part 11.1629402 magnetization Broyden mixing: rms(total) = 0.16657E-02 rms(broyden)= 0.16565E-02 rms(prec ) = 0.25605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 7.6630 4.0395 2.5803 2.1504 2.1504 1.8895 1.1223 1.1223 0.9392 0.9392 0.8509 0.8509 0.7445 0.7445 0.7404 0.5623 0.5623 0.2244 0.3090 0.3851 0.3851 0.3898 0.4154 0.4634 0.4490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.53698533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84389636 PAW double counting = 8904.02816542 -8916.14074654 entropy T*S EENTRO = -0.05268909 eigenvalues EBANDS = -1200.20108941 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94546203 eV energy without entropy = -58.89277294 energy(sigma->0) = -58.92789900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2547948E-05 (-0.3418666E-07) number of electron 76.0000311 magnetization augmentation part 11.1629402 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.38148277 -Hartree energ DENC = -7336.53695974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84387836 PAW double counting = 8904.01844220 -8916.13099691 entropy T*S EENTRO = -0.05273906 eigenvalues EBANDS = -1200.20107599 atomic energy 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0.129E-01 -.326E-02 -.535E+02 0.276E+03 -.335E+03 0.694E+02 -.307E+03 0.370E+03 -.157E+02 0.308E+02 -.354E+02 -.120E-01 0.104E-01 0.363E-02 -.478E+03 -.143E+03 0.249E+02 0.529E+03 0.150E+03 -.324E+02 -.511E+02 -.720E+01 0.750E+01 -.374E-01 0.255E-02 0.677E-02 0.282E+03 0.214E+03 0.300E+03 -.310E+03 -.234E+03 -.332E+03 0.285E+02 0.206E+02 0.318E+02 -.292E-03 0.790E-02 0.220E-02 -.200E+03 0.862E+02 0.344E+03 0.234E+03 -.863E+02 -.370E+03 -.338E+02 0.531E-02 0.256E+02 -.248E-01 0.289E-01 -.769E-03 -.289E+03 0.148E+03 -.632E+01 0.290E+03 -.148E+03 0.634E+01 -.120E+01 0.707E+00 -.249E-01 -.329E-02 0.496E-02 0.795E-03 ----------------------------------------------------------------------------------------------- -.780E-01 -.665E+01 0.101E+00 0.568E-13 0.284E-13 0.114E-12 0.127E+00 0.660E+01 -.102E+00 -.454E-01 0.415E-01 0.121E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.98870 7.55549 5.41275 0.161535 -0.141554 -0.033085 3.16930 3.97839 5.10388 0.147569 -0.030248 -0.183917 3.83476 5.92993 5.30644 0.053824 -0.104648 0.000970 3.19353 8.21342 3.99616 -0.022976 0.074106 -0.086984 3.77810 8.33107 6.53141 0.009539 0.082860 0.098415 1.46866 7.41209 5.76398 -0.060898 0.044585 0.001118 1.98363 4.78074 5.88912 -0.388924 0.090473 0.123874 3.66518 3.00200 6.24981 0.096872 -0.041884 0.109098 5.15506 6.23077 5.12094 0.037754 0.106939 0.080265 2.20507 3.28835 4.02371 0.023115 -0.048580 0.016089 4.49170 4.02517 4.11176 -0.067061 0.003518 -0.114107 6.31033 2.98009 4.96274 0.009652 -0.035565 -0.011735 ----------------------------------------------------------------------------------- total drift: 0.003968 -0.009640 0.011292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9454645746 eV energy without entropy= -58.8927255171 energy(sigma->0) = -58.92788489 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.948 0.503 2.080 2 0.594 0.901 0.511 2.007 3 1.054 1.883 0.027 2.964 4 1.477 3.744 0.006 5.227 5 1.477 3.744 0.006 5.228 6 1.478 3.744 0.007 5.229 7 1.476 3.744 0.005 5.226 8 1.474 3.752 0.006 5.233 9 1.499 3.624 0.014 5.137 10 1.474 3.750 0.006 5.230 11 1.484 3.706 0.005 5.195 12 1.501 3.530 0.000 5.031 -------------------------------------------------- tot 15.62 37.07 1.10 53.79 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): 201.032 User time (sec): 199.936 System time (sec): 1.096 Elapsed time (sec): 201.718 Maximum memory used (kb): 916704. Average memory used (kb): N/A Minor page faults: 164688 Major page faults: 0 Voluntary context switches: 5065