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 23:07:23 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 0.304 0.759 0.542- 6 1.59 5 1.59 4 1.59 3 1.76 2 0.292 0.411 0.539- 10 1.57 7 1.59 8 1.64 3 1.95 3 0.362 0.593 0.526- 9 1.45 1 1.76 2 1.95 4 0.314 0.841 0.406- 1 1.59 5 0.384 0.838 0.653- 1 1.59 6 0.152 0.745 0.586- 1 1.59 7 0.154 0.442 0.612- 2 1.59 8 0.356 0.297 0.637- 2 1.64 9 0.497 0.609 0.477- 3 1.45 10 0.269 0.342 0.400- 2 1.57 11 0.515 0.363 0.389- 12 1.48 12 0.626 0.333 0.480- 11 1.48 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) 0.303593300 0.758654430 0.541980800 0.291908180 0.411309840 0.539101240 0.361652890 0.593113000 0.526242160 0.313838230 0.840693220 0.406289800 0.384413080 0.838288150 0.653167720 0.151602370 0.745386530 0.585844240 0.153541400 0.442020830 0.611857360 0.356331580 0.296673860 0.637073210 0.497118960 0.608567390 0.476815760 0.269354170 0.341625620 0.399868390 0.514762250 0.363000200 0.388546990 0.626287320 0.333418720 0.480483080 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) 0.30359330 0.75865443 0.54198080 0.29190818 0.41130984 0.53910124 0.36165289 0.59311300 0.52624216 0.31383823 0.84069322 0.40628980 0.38441308 0.83828815 0.65316772 0.15160237 0.74538653 0.58584424 0.15354140 0.44202083 0.61185736 0.35633158 0.29667386 0.63707321 0.49711896 0.60856739 0.47681576 0.26935417 0.34162562 0.39986839 0.51476225 0.36300020 0.38854699 0.62628732 0.33341872 0.48048308 position of ions in cartesian coordinates (Angst): 3.03593300 7.58654430 5.41980800 2.91908180 4.11309840 5.39101240 3.61652890 5.93113000 5.26242160 3.13838230 8.40693220 4.06289800 3.84413080 8.38288150 6.53167720 1.51602370 7.45386530 5.85844240 1.53541400 4.42020830 6.11857360 3.56331580 2.96673860 6.37073210 4.97118960 6.08567390 4.76815760 2.69354170 3.41625620 3.99868390 5.14762250 3.63000200 3.88546990 6.26287320 3.33418720 4.80483080 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2276 Maximum index for augmentation-charges 4063 (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) : 0.7863198E+03 (-0.2582446E+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 = 1501.15768762 -Hartree energ DENC = -7015.06103025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67842830 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00042704 eigenvalues EBANDS = -447.26954580 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.31983557 eV energy without entropy = 786.31940853 energy(sigma->0) = 786.31969322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6823828E+03 (-0.6664349E+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 = 1501.15768762 -Hartree energ DENC = -7015.06103025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67842830 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00148903 eigenvalues EBANDS = -1129.65337989 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.93706347 eV energy without entropy = 103.93557443 energy(sigma->0) = 103.93656712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1631291E+03 (-0.1625647E+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 = 1501.15768762 -Hartree energ DENC = -7015.06103025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67842830 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01070933 eigenvalues EBANDS = -1292.79174523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19208158 eV energy without entropy = -59.20279091 energy(sigma->0) = -59.19565135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4966731E+01 (-0.4939621E+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 = 1501.15768762 -Hartree energ DENC = -7015.06103025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67842830 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159717 eigenvalues EBANDS = -1297.75936422 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.15881273 eV energy without entropy = -64.17040990 energy(sigma->0) = -64.16267845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.5857417E-01 (-0.5846872E-01) number of electron 75.9999877 magnetization augmentation part 11.8650465 magnetization Broyden mixing: rms(total) = 0.19781E+01 rms(broyden)= 0.19693E+01 rms(prec ) = 0.22783E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7015.06103025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67842830 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1297.81793759 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.21738690 eV energy without entropy = -64.22898327 energy(sigma->0) = -64.22125236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.5092791E+01 (-0.1794457E+01) number of electron 75.9999882 magnetization augmentation part 11.1561046 magnetization Broyden mixing: rms(total) = 0.10600E+01 rms(broyden)= 0.10592E+01 rms(prec ) = 0.11207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 1.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7101.61896162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51832649 PAW double counting = 6391.52112100 -6405.57177047 entropy T*S EENTRO = 0.01159686 eigenvalues EBANDS = -1209.87509953 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12459586 eV energy without entropy = -59.13619272 energy(sigma->0) = -59.12846148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.2674849E+00 (-0.9551010E-01) number of electron 75.9999883 magnetization augmentation part 11.1417125 magnetization Broyden mixing: rms(total) = 0.40143E+00 rms(broyden)= 0.40125E+00 rms(prec ) = 0.45081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 1.1177 1.4935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7112.63955150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35950371 PAW double counting = 7674.84484668 -7687.78782749 entropy T*S EENTRO = -0.01786325 eigenvalues EBANDS = -1200.50641049 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85711093 eV energy without entropy = -58.83924768 energy(sigma->0) = -58.85115651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7086745E-01 (-0.4256782E-01) number of electron 75.9999883 magnetization augmentation part 11.1014703 magnetization Broyden mixing: rms(total) = 0.23430E+00 rms(broyden)= 0.23399E+00 rms(prec ) = 0.28048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 1.9400 1.0056 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7119.80010274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84334772 PAW double counting = 8210.82379596 -8223.29728352 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1194.39952360 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92797838 eV energy without entropy = -58.93957477 energy(sigma->0) = -58.93184384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5598993E-01 (-0.9441682E-02) number of electron 75.9999883 magnetization augmentation part 11.1069565 magnetization Broyden mixing: rms(total) = 0.11961E+00 rms(broyden)= 0.11955E+00 rms(prec ) = 0.15369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.3082 1.0658 1.0658 0.9551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7121.19230327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96997240 PAW double counting = 8482.20788263 -8494.33218314 entropy T*S EENTRO = 0.02032474 eigenvalues EBANDS = -1193.43587321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87198845 eV energy without entropy = -58.89231318 energy(sigma->0) = -58.87876336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1837019E+00 (-0.1499475E+00) number of electron 75.9999884 magnetization augmentation part 11.3353212 magnetization Broyden mixing: rms(total) = 0.11660E+01 rms(broyden)= 0.11594E+01 rms(prec ) = 0.16853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 2.3272 1.1546 1.0786 0.6314 0.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7122.25420193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04532619 PAW double counting = 8582.74283430 -8594.68517341 entropy T*S EENTRO = -0.10267545 eigenvalues EBANDS = -1192.69199147 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05569036 eV energy without entropy = -58.95301491 energy(sigma->0) = -59.02146521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) : 0.3543020E+00 (-0.2832808E+00) number of electron 75.9999883 magnetization augmentation part 11.0969015 magnetization Broyden mixing: rms(total) = 0.15985E+00 rms(broyden)= 0.12019E+00 rms(prec ) = 0.17513E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.5297 1.5967 1.0039 0.7680 0.7680 0.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7123.52431646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22079174 PAW double counting = 8598.87110617 -8610.82942581 entropy T*S EENTRO = 0.05032431 eigenvalues EBANDS = -1191.38005972 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.70138837 eV energy without entropy = -58.75171268 energy(sigma->0) = -58.71816314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) :-0.1753196E+00 (-0.1888250E-02) number of electron 75.9999883 magnetization augmentation part 11.1011115 magnetization Broyden mixing: rms(total) = 0.97624E-01 rms(broyden)= 0.96069E-01 rms(prec ) = 0.13900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 2.5073 1.9232 0.9762 0.8028 0.8028 0.5907 0.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.27487411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15906276 PAW double counting = 8584.07556763 -8596.02212033 entropy T*S EENTRO = 0.03093743 eigenvalues EBANDS = -1190.73547274 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87670796 eV energy without entropy = -58.90764539 energy(sigma->0) = -58.88702044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.2982183E-03 (-0.7463894E-04) number of electron 75.9999883 magnetization augmentation part 11.0982044 magnetization Broyden mixing: rms(total) = 0.10716E+00 rms(broyden)= 0.10705E+00 rms(prec ) = 0.15605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 2.5440 2.1421 0.9844 0.9844 0.9499 0.7418 0.7418 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.44036350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15870194 PAW double counting = 8558.59383000 -8570.54282727 entropy T*S EENTRO = 0.03916307 eigenvalues EBANDS = -1190.57510538 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87640974 eV energy without entropy = -58.91557282 energy(sigma->0) = -58.88946410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) : 0.1153503E-01 (-0.1831063E-03) number of electron 75.9999883 magnetization augmentation part 11.0966166 magnetization Broyden mixing: rms(total) = 0.11237E+00 rms(broyden)= 0.11234E+00 rms(prec ) = 0.16502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 2.5265 2.3359 1.0900 1.0900 1.0778 0.8157 0.8157 0.6951 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.52904055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15484272 PAW double counting = 8541.59638172 -8553.53805078 entropy T*S EENTRO = 0.04746443 eigenvalues EBANDS = -1190.48666365 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86487471 eV energy without entropy = -58.91233914 energy(sigma->0) = -58.88069618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 929 total energy-change (2. order) : 0.5224176E-02 (-0.4878537E-04) number of electron 75.9999883 magnetization augmentation part 11.0995587 magnetization Broyden mixing: rms(total) = 0.95593E-01 rms(broyden)= 0.95589E-01 rms(prec ) = 0.14062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 2.6671 2.4484 1.3554 1.0992 1.0992 0.9298 0.9298 0.6751 0.6336 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.64177191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15569540 PAW double counting = 8536.05130906 -8547.99439378 entropy T*S EENTRO = 0.04141677 eigenvalues EBANDS = -1190.36209748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85965053 eV energy without entropy = -58.90106730 energy(sigma->0) = -58.87345612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) : 0.2062169E-02 (-0.2835447E-04) number of electron 75.9999883 magnetization augmentation part 11.1048692 magnetization Broyden mixing: rms(total) = 0.65902E-01 rms(broyden)= 0.65832E-01 rms(prec ) = 0.96959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 2.6867 2.1584 2.0488 1.2931 1.0121 1.0121 0.9822 0.7195 0.7195 0.6718 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.75610550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15461468 PAW double counting = 8534.10538272 -8546.04983175 entropy T*S EENTRO = 0.03038284 eigenvalues EBANDS = -1190.23222276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85758836 eV energy without entropy = -58.88797120 energy(sigma->0) = -58.86771598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.8683905E-03 (-0.3192699E-04) number of electron 75.9999883 magnetization augmentation part 11.1117878 magnetization Broyden mixing: rms(total) = 0.29276E-01 rms(broyden)= 0.28969E-01 rms(prec ) = 0.42972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.7931 2.7931 2.6671 1.7501 1.0551 0.9839 0.9839 0.8451 0.8451 0.7996 0.6510 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.80584064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15119575 PAW double counting = 8537.15135500 -8549.09499778 entropy T*S EENTRO = 0.01773056 eigenvalues EBANDS = -1190.16809106 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85845675 eV energy without entropy = -58.87618731 energy(sigma->0) = -58.86436694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 887 total energy-change (2. order) :-0.2375035E-02 (-0.2649937E-04) number of electron 75.9999883 magnetization augmentation part 11.1198290 magnetization Broyden mixing: rms(total) = 0.14792E-01 rms(broyden)= 0.13860E-01 rms(prec ) = 0.20011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 3.7483 2.9285 2.5053 2.0578 0.9973 0.9973 1.0240 1.0240 0.8090 0.8090 0.7316 0.6649 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.88628657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14841432 PAW double counting = 8539.35611352 -8551.29911350 entropy T*S EENTRO = 0.00410371 eigenvalues EBANDS = -1190.07425468 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86083179 eV energy without entropy = -58.86493550 energy(sigma->0) = -58.86219969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 782 total energy-change (2. order) :-0.1008696E-02 (-0.6912223E-05) number of electron 75.9999883 magnetization augmentation part 11.1200572 magnetization Broyden mixing: rms(total) = 0.14652E-01 rms(broyden)= 0.14609E-01 rms(prec ) = 0.21222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 4.7523 2.8613 2.4632 1.9732 1.1858 0.9451 0.9451 0.8968 0.8968 0.9619 0.7882 0.7882 0.6567 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.93531483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14812573 PAW double counting = 8539.83145471 -8551.77438335 entropy T*S EENTRO = 0.00382398 eigenvalues EBANDS = -1190.02573813 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86184048 eV energy without entropy = -58.86566447 energy(sigma->0) = -58.86311515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.3790021E-04 (-0.1310769E-05) number of electron 75.9999883 magnetization augmentation part 11.1194745 magnetization Broyden mixing: rms(total) = 0.11255E-01 rms(broyden)= 0.11255E-01 rms(prec ) = 0.16496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 5.3221 2.8476 2.1612 2.1612 1.8842 0.1042 1.0673 1.0673 0.9944 0.9034 0.9034 0.8149 0.8149 0.7782 0.6608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7124.98384326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14897960 PAW double counting = 8541.26483872 -8553.20790446 entropy T*S EENTRO = 0.00474887 eigenvalues EBANDS = -1189.97881345 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86180258 eV energy without entropy = -58.86655145 energy(sigma->0) = -58.86338554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3679931E-04 (-0.9496055E-06) number of electron 75.9999883 magnetization augmentation part 11.1181109 magnetization Broyden mixing: rms(total) = 0.40642E-02 rms(broyden)= 0.39954E-02 rms(prec ) = 0.59249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 5.3802 2.9209 2.9209 2.4774 1.8843 0.1042 1.1448 1.1448 1.0157 1.0157 0.9080 0.9080 0.8244 0.8244 0.8063 0.6608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7125.00704771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14964772 PAW double counting = 8541.03851379 -8552.98191956 entropy T*S EENTRO = 0.00695277 eigenvalues EBANDS = -1189.95817781 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86183938 eV energy without entropy = -58.86879215 energy(sigma->0) = -58.86415697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1274812E-03 (-0.9703869E-06) number of electron 75.9999883 magnetization augmentation part 11.1167671 magnetization Broyden mixing: rms(total) = 0.31867E-02 rms(broyden)= 0.30679E-02 rms(prec ) = 0.44429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6078 6.1161 2.8249 2.8249 2.8016 2.1156 1.4460 0.1042 1.0722 1.0722 1.0747 1.0747 0.8465 0.8465 0.8308 0.8308 0.7909 0.6605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7125.01886172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15010379 PAW double counting = 8540.76850432 -8552.71198837 entropy T*S EENTRO = 0.00914993 eigenvalues EBANDS = -1189.94906623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86196687 eV energy without entropy = -58.87111679 energy(sigma->0) = -58.86501684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.3911092E-04 (-0.2986645E-06) number of electron 75.9999883 magnetization augmentation part 11.1171162 magnetization Broyden mixing: rms(total) = 0.11169E-02 rms(broyden)= 0.11166E-02 rms(prec ) = 0.16180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6333 6.5766 3.1718 2.8072 2.6623 2.0687 1.8170 0.1042 1.1838 1.1838 0.9871 0.9871 0.6606 0.8267 0.8267 0.8918 0.8918 0.9379 0.8138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7125.02188105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14987250 PAW double counting = 8540.77676311 -8552.72017525 entropy T*S EENTRO = 0.00854588 eigenvalues EBANDS = -1189.94532258 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86200598 eV energy without entropy = -58.87055185 energy(sigma->0) = -58.86485460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 487 total energy-change (2. order) :-0.1300023E-04 (-0.9636163E-07) number of electron 75.9999883 magnetization augmentation part 11.1172686 magnetization Broyden mixing: rms(total) = 0.30216E-03 rms(broyden)= 0.29019E-03 rms(prec ) = 0.43138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7064 7.5299 3.2643 3.2643 2.5757 2.2976 1.8450 0.1042 1.2772 1.2772 1.0850 1.0850 0.6606 0.8382 0.8382 0.8576 0.8576 0.9903 0.9611 0.8126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7125.02261017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14973652 PAW double counting = 8540.71434068 -8552.65766646 entropy T*S EENTRO = 0.00829964 eigenvalues EBANDS = -1189.94431059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86201898 eV energy without entropy = -58.87031862 energy(sigma->0) = -58.86478552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.6316522E-05 (-0.3262512E-07) number of electron 75.9999883 magnetization augmentation part 11.1172686 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.15768762 -Hartree energ DENC = -7125.02262793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14970202 PAW double counting = 8540.66660016 -8552.60989165 entropy T*S EENTRO = 0.00829043 eigenvalues EBANDS = -1189.94428974 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86202529 eV energy without entropy = -58.87031573 energy(sigma->0) = -58.86478877 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.7372 2 -96.3423 3 -75.1398 4 -85.7074 5 -85.6428 6 -85.7028 7 -85.7665 8 -85.5866 9 -86.0281 10 -86.1532 11 -87.3360 12 -87.0935 E-fermi : -6.1311 XC(G=0): -2.2278 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4675 2.00000 2 -30.5721 2.00000 3 -30.4090 2.00000 4 -30.2132 2.00000 5 -29.8967 2.00000 6 -29.6606 2.00000 7 -29.6019 2.00000 8 -29.4270 2.00000 9 -27.2557 2.00000 10 -20.0412 2.00000 11 -14.5126 2.00000 12 -14.3559 2.00000 13 -13.8792 2.00000 14 -12.8147 2.00000 15 -12.4518 2.00000 16 -12.2709 2.00000 17 -12.1064 2.00000 18 -11.9905 2.00000 19 -11.9449 2.00000 20 -11.6935 2.00000 21 -11.6087 2.00000 22 -10.9365 2.00000 23 -10.7308 2.00000 24 -10.7152 2.00000 25 -10.6093 2.00000 26 -10.5647 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.843 27.694 0.006 -0.001 0.002 0.012 -0.003 0.004 27.694 38.656 0.009 -0.002 0.003 0.016 -0.004 0.005 0.006 0.009 4.374 -0.000 0.001 8.161 -0.001 0.002 -0.001 -0.002 -0.000 4.376 -0.001 -0.001 8.166 -0.001 0.002 0.003 0.001 -0.001 4.378 0.002 -0.001 8.169 0.012 0.016 8.161 -0.001 0.002 15.240 -0.001 0.003 -0.003 -0.004 -0.001 8.166 -0.001 -0.001 15.248 -0.002 0.004 0.005 0.002 -0.001 8.169 0.003 -0.002 15.253 total augmentation occupancy for first ion, spin component: 1 12.563 -6.747 1.124 0.214 -0.612 -0.502 -0.093 0.269 -6.747 3.831 -0.795 -0.139 0.405 0.341 0.058 -0.172 1.124 -0.795 5.431 -0.187 0.547 -1.740 0.083 -0.244 0.214 -0.139 -0.187 6.109 0.068 0.083 -2.082 -0.024 -0.612 0.405 0.547 0.068 5.914 -0.243 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0.00000 ------------------------------------------------------------------------------------- Total -11.7652753 -20.8909756 -13.0092661 -1.5479235 2.1916944 -0.1219602 in kB -18.8500573 -33.4710475 -20.8431512 -2.4800479 3.5114831 -0.1954018 external PRESSURE = -24.3880853 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 ----------------------------------------------------------------------------------------------- 0.140E+02 -.360E+02 -.699E+01 -.151E+02 0.350E+02 0.754E+01 0.102E+01 0.217E+00 -.416E+00 -.871E-03 0.228E-02 0.174E-03 0.104E+02 -.135E+02 -.258E+02 -.158E+02 0.108E+02 0.266E+02 0.618E+01 0.412E+01 0.681E+00 0.282E-03 -.258E-02 -.547E-03 0.727E+02 0.735E+01 -.549E+02 -.863E+02 -.110E+02 0.620E+02 0.129E+02 0.162E+01 -.695E+01 -.192E-03 -.132E-02 -.339E-03 0.207E+02 -.213E+03 0.325E+03 -.176E+02 0.239E+03 -.368E+03 -.307E+01 -.258E+02 0.425E+02 -.201E-03 0.270E-02 -.977E-03 -.161E+03 -.204E+03 -.296E+03 0.186E+03 0.229E+03 0.331E+03 -.252E+02 -.249E+02 -.350E+02 0.380E-03 0.269E-02 0.802E-03 0.371E+03 -.916E+02 -.114E+03 -.418E+03 0.876E+02 0.128E+03 0.476E+02 0.406E+01 -.139E+02 -.224E-02 0.133E-02 0.401E-03 0.353E+03 0.315E+02 -.192E+03 -.396E+03 -.228E+02 0.215E+03 0.427E+02 -.852E+01 -.235E+02 -.184E-02 -.178E-02 0.371E-03 -.673E+02 0.240E+03 -.302E+03 0.840E+02 -.272E+03 0.329E+03 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.620 0.936 0.494 2.050 2 0.610 0.863 0.433 1.905 3 0.980 2.005 0.018 3.003 4 1.475 3.745 0.006 5.226 5 1.475 3.746 0.006 5.227 6 1.475 3.748 0.006 5.229 7 1.476 3.744 0.006 5.226 8 1.477 3.722 0.005 5.204 9 1.492 3.638 0.010 5.140 10 1.477 3.747 0.006 5.231 11 1.511 3.533 0.008 5.052 12 1.511 3.523 0.008 5.042 -------------------------------------------------- tot 15.58 36.95 1.01 53.53 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 198.707 User time (sec): 197.627 System time (sec): 1.080 Elapsed time (sec): 199.425 Maximum memory used (kb): 909124. Average memory used (kb): N/A Minor page faults: 175308 Major page faults: 0 Voluntary context switches: 5475