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 2024.09.30 06:23:15 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.472 0.215 0.494- 6 1.64 5 1.65 2 0.570 0.452 0.403- 8 1.64 6 1.65 3 0.323 0.349 0.676- 5 1.64 7 1.65 4 0.376 0.579 0.543- 8 1.64 7 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.49 17 1.49 4 1.64 2 1.64 9 0.335 0.097 0.671- 5 1.48 10 0.219 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.300 0.556- 6 1.49 13 0.155 0.543 0.659- 7 1.49 14 0.357 0.568 0.799- 7 1.49 15 0.317 0.911 0.430- 18 0.75 16 0.474 0.674 0.331- 8 1.49 17 0.615 0.667 0.535- 8 1.49 18 0.283 0.857 0.470- 15 0.75 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) 0.472376860 0.215414660 0.493673160 0.569783390 0.451977090 0.402811640 0.322787960 0.348954490 0.676446750 0.375665170 0.578728250 0.543193030 0.333035250 0.215013400 0.581872140 0.605925180 0.296732180 0.445015850 0.299928620 0.512311230 0.673121540 0.511244900 0.596977910 0.452899550 0.334599830 0.096642120 0.671348700 0.218584270 0.211842650 0.486595120 0.659258760 0.228930010 0.324159770 0.705348150 0.299503400 0.556258370 0.154900730 0.542523760 0.659270790 0.357443510 0.568179960 0.798530300 0.316995940 0.910906290 0.430262550 0.474028610 0.673922120 0.331303580 0.615060310 0.666536780 0.534620020 0.283118680 0.857421650 0.469674780 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.47237686 0.21541466 0.49367316 0.56978339 0.45197709 0.40281164 0.32278796 0.34895449 0.67644675 0.37566517 0.57872825 0.54319303 0.33303525 0.21501340 0.58187214 0.60592518 0.29673218 0.44501585 0.29992862 0.51231123 0.67312154 0.51124490 0.59697791 0.45289955 0.33459983 0.09664212 0.67134870 0.21858427 0.21184265 0.48659512 0.65925876 0.22893001 0.32415977 0.70534815 0.29950340 0.55625837 0.15490073 0.54252376 0.65927079 0.35744351 0.56817996 0.79853030 0.31699594 0.91090629 0.43026255 0.47402861 0.67392212 0.33130358 0.61506031 0.66653678 0.53462002 0.28311868 0.85742165 0.46967478 position of ions in cartesian coordinates (Angst): 4.72376860 2.15414660 4.93673160 5.69783390 4.51977090 4.02811640 3.22787960 3.48954490 6.76446750 3.75665170 5.78728250 5.43193030 3.33035250 2.15013400 5.81872140 6.05925180 2.96732180 4.45015850 2.99928620 5.12311230 6.73121540 5.11244900 5.96977910 4.52899550 3.34599830 0.96642120 6.71348700 2.18584270 2.11842650 4.86595120 6.59258760 2.28930010 3.24159770 7.05348150 2.99503400 5.56258370 1.54900730 5.42523760 6.59270790 3.57443510 5.68179960 7.98530300 3.16995940 9.10906290 4.30262550 4.74028610 6.73922120 3.31303580 6.15060310 6.66536780 5.34620020 2.83118680 8.57421650 4.69674780 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4066 (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 : 624 total energy-change (2. order) : 0.3740154E+03 (-0.1428087E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -2857.58549662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04283992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01982983 eigenvalues EBANDS = -267.22115902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.01538104 eV energy without entropy = 373.99555120 energy(sigma->0) = 374.00877109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707463E+03 (-0.3581219E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -2857.58549662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04283992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148891 eigenvalues EBANDS = -637.94913504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26906409 eV energy without entropy = 3.26757518 energy(sigma->0) = 3.26856778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1000881E+03 (-0.9976141E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -2857.58549662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04283992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01431669 eigenvalues EBANDS = -738.05007328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.81904637 eV energy without entropy = -96.83336305 energy(sigma->0) = -96.82381860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4449736E+01 (-0.4439299E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -2857.58549662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04283992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01762348 eigenvalues EBANDS = -742.50311583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26878212 eV energy without entropy = -101.28640560 energy(sigma->0) = -101.27465662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8651046E-01 (-0.8647002E-01) number of electron 49.9999945 magnetization augmentation part 2.7017989 magnetization Broyden mixing: rms(total) = 0.22696E+01 rms(broyden)= 0.22687E+01 rms(prec ) = 0.27735E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -2857.58549662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04283992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01727566 eigenvalues EBANDS = -742.58927846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35529258 eV energy without entropy = -101.37256824 energy(sigma->0) = -101.36105113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8678183E+01 (-0.3102368E+01) number of electron 49.9999953 magnetization augmentation part 2.1319087 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01 rms(prec ) = 0.13224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 1.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -2959.60416195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88887214 PAW double counting = 3154.20367140 -3092.59579625 entropy T*S EENTRO = 0.01709118 eigenvalues EBANDS = -637.25648630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67710965 eV energy without entropy = -92.69420083 energy(sigma->0) = -92.68280671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8689305E+00 (-0.1724767E+00) number of electron 49.9999953 magnetization augmentation part 2.0465690 magnetization Broyden mixing: rms(total) = 0.47941E+00 rms(broyden)= 0.47934E+00 rms(prec ) = 0.58312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.1126 1.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -2985.85947575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06729964 PAW double counting = 4864.62855637 -4803.14357564 entropy T*S EENTRO = 0.01498914 eigenvalues EBANDS = -612.18567304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80817914 eV energy without entropy = -91.82316828 energy(sigma->0) = -91.81317552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759534E+00 (-0.5446752E-01) number of electron 49.9999953 magnetization augmentation part 2.0651453 magnetization Broyden mixing: rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00 rms(prec ) = 0.22133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1946 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3001.47084379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37511105 PAW double counting = 5633.20975305 -5571.73709418 entropy T*S EENTRO = 0.01373598 eigenvalues EBANDS = -597.49258801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43222578 eV energy without entropy = -91.44596175 energy(sigma->0) = -91.43680443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8088666E-01 (-0.1316343E-01) number of electron 49.9999953 magnetization augmentation part 2.0674129 magnetization Broyden mixing: rms(total) = 0.42316E-01 rms(broyden)= 0.42296E-01 rms(prec ) = 0.84970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 2.4329 1.0965 1.0965 1.6856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3017.15196386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37823739 PAW double counting = 5933.70776956 -5872.28760717 entropy T*S EENTRO = 0.01366104 eigenvalues EBANDS = -582.68113621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35133912 eV energy without entropy = -91.36500016 energy(sigma->0) = -91.35589280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8188381E-02 (-0.4405710E-02) number of electron 49.9999953 magnetization augmentation part 2.0568788 magnetization Broyden mixing: rms(total) = 0.29856E-01 rms(broyden)= 0.29844E-01 rms(prec ) = 0.52679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 2.4742 2.4742 0.9449 1.1554 1.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3026.95886329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76391358 PAW double counting = 5945.87810715 -5884.47325828 entropy T*S EENTRO = 0.01395553 eigenvalues EBANDS = -573.23670556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34315074 eV energy without entropy = -91.35710627 energy(sigma->0) = -91.34780258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4346786E-02 (-0.1169758E-02) number of electron 49.9999953 magnetization augmentation part 2.0634779 magnetization Broyden mixing: rms(total) = 0.13090E-01 rms(broyden)= 0.13083E-01 rms(prec ) = 0.29009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6624 2.8067 1.9507 1.9507 0.9481 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3028.21137848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67773092 PAW double counting = 5868.57735595 -5807.12785781 entropy T*S EENTRO = 0.01391291 eigenvalues EBANDS = -571.94696115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34749753 eV energy without entropy = -91.36141043 energy(sigma->0) = -91.35213516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3318715E-02 (-0.2966567E-03) number of electron 49.9999953 magnetization augmentation part 2.0644821 magnetization Broyden mixing: rms(total) = 0.11451E-01 rms(broyden)= 0.11450E-01 rms(prec ) = 0.19436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7553 3.4762 2.5326 2.0240 1.1467 1.1467 0.9806 0.9806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3031.15266978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77115734 PAW double counting = 5883.35173870 -5821.89698698 entropy T*S EENTRO = 0.01385399 eigenvalues EBANDS = -569.10760964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35081624 eV energy without entropy = -91.36467023 energy(sigma->0) = -91.35543424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.3437596E-02 (-0.1365325E-03) number of electron 49.9999953 magnetization augmentation part 2.0621311 magnetization Broyden mixing: rms(total) = 0.40775E-02 rms(broyden)= 0.40745E-02 rms(prec ) = 0.87100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 4.3563 2.5448 2.1600 1.2645 0.9482 1.0601 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3032.70338150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78635662 PAW double counting = 5884.08361785 -5822.63004140 entropy T*S EENTRO = 0.01390231 eigenvalues EBANDS = -567.57440787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35425384 eV energy without entropy = -91.36815615 energy(sigma->0) = -91.35888794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2988258E-02 (-0.5720042E-04) number of electron 49.9999953 magnetization augmentation part 2.0613578 magnetization Broyden mixing: rms(total) = 0.37594E-02 rms(broyden)= 0.37574E-02 rms(prec ) = 0.60094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9074 5.4343 2.6757 2.2763 1.5154 0.9250 1.1044 1.1044 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.35291590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79523464 PAW double counting = 5890.29246866 -5828.84037061 entropy T*S EENTRO = 0.01394713 eigenvalues EBANDS = -566.93530615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35724209 eV energy without entropy = -91.37118922 energy(sigma->0) = -91.36189114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1732585E-02 (-0.1482818E-04) number of electron 49.9999953 magnetization augmentation part 2.0611046 magnetization Broyden mixing: rms(total) = 0.32959E-02 rms(broyden)= 0.32956E-02 rms(prec ) = 0.46673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9948 6.2923 2.8548 2.3718 2.0044 1.1696 1.1696 0.9501 0.9501 1.0929 1.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.52911372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79663416 PAW double counting = 5890.83427264 -5829.38334184 entropy T*S EENTRO = 0.01392544 eigenvalues EBANDS = -566.76105150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35897468 eV energy without entropy = -91.37290012 energy(sigma->0) = -91.36361649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1325355E-02 (-0.3299883E-04) number of electron 49.9999953 magnetization augmentation part 2.0624242 magnetization Broyden mixing: rms(total) = 0.18849E-02 rms(broyden)= 0.18827E-02 rms(prec ) = 0.26358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0268 6.9031 3.2442 2.5460 1.9863 1.2797 1.1575 1.1575 0.9478 0.9478 1.0625 1.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.38862011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78255353 PAW double counting = 5884.57734650 -5823.12364687 entropy T*S EENTRO = 0.01390534 eigenvalues EBANDS = -566.89153855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36030003 eV energy without entropy = -91.37420538 energy(sigma->0) = -91.36493515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3843082E-03 (-0.5965506E-05) number of electron 49.9999953 magnetization augmentation part 2.0622397 magnetization Broyden mixing: rms(total) = 0.11201E-02 rms(broyden)= 0.11197E-02 rms(prec ) = 0.14676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0470 7.0990 3.6074 2.6487 2.3117 1.7527 1.1001 1.1001 1.1012 1.1012 0.8912 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.42353188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78455587 PAW double counting = 5885.89120934 -5824.43830620 entropy T*S EENTRO = 0.01392812 eigenvalues EBANDS = -566.85823973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36068434 eV energy without entropy = -91.37461246 energy(sigma->0) = -91.36532705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2451183E-03 (-0.4137162E-05) number of electron 49.9999953 magnetization augmentation part 2.0621326 magnetization Broyden mixing: rms(total) = 0.94570E-03 rms(broyden)= 0.94543E-03 rms(prec ) = 0.11684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0467 7.3146 4.1638 2.6662 2.4058 1.8651 1.1610 1.1610 1.0724 1.0724 0.8971 0.9213 0.9534 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.38491770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78280691 PAW double counting = 5885.47979370 -5824.02665875 entropy T*S EENTRO = 0.01393135 eigenvalues EBANDS = -566.89558511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36092946 eV energy without entropy = -91.37486081 energy(sigma->0) = -91.36557324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4473276E-04 (-0.6645828E-06) number of electron 49.9999953 magnetization augmentation part 2.0619816 magnetization Broyden mixing: rms(total) = 0.41389E-03 rms(broyden)= 0.41369E-03 rms(prec ) = 0.54675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0147 7.4775 4.2330 2.6927 2.4213 1.8128 1.0731 1.0731 1.1837 1.1837 1.1050 1.1050 0.9489 0.9479 0.9479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.39547154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78368407 PAW double counting = 5886.32102448 -5824.86823645 entropy T*S EENTRO = 0.01392505 eigenvalues EBANDS = -566.88559993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36097419 eV energy without entropy = -91.37489924 energy(sigma->0) = -91.36561588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3211530E-04 (-0.1117883E-05) number of electron 49.9999953 magnetization augmentation part 2.0620506 magnetization Broyden mixing: rms(total) = 0.37373E-03 rms(broyden)= 0.37328E-03 rms(prec ) = 0.48321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0253 7.7974 4.6145 2.7197 2.5190 1.7180 1.7180 1.0228 1.0228 1.1694 1.1694 1.1251 1.1251 0.9368 0.9368 0.7842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.38782117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78326853 PAW double counting = 5886.23926559 -5824.78638134 entropy T*S EENTRO = 0.01391806 eigenvalues EBANDS = -566.89295612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36100631 eV energy without entropy = -91.37492437 energy(sigma->0) = -91.36564566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1308188E-04 (-0.2493965E-06) number of electron 49.9999953 magnetization augmentation part 2.0620220 magnetization Broyden mixing: rms(total) = 0.31114E-03 rms(broyden)= 0.31111E-03 rms(prec ) = 0.39585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0020 7.8958 4.7031 2.7492 2.5902 1.9131 1.9131 1.0769 1.0769 1.0871 1.0871 1.1099 1.1099 0.9287 0.9287 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.39186826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78357019 PAW double counting = 5886.53410554 -5825.08138381 entropy T*S EENTRO = 0.01392089 eigenvalues EBANDS = -566.88906408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36101939 eV energy without entropy = -91.37494028 energy(sigma->0) = -91.36565969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4925979E-05 (-0.1573906E-06) number of electron 49.9999953 magnetization augmentation part 2.0620220 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.03454894 -Hartree energ DENC = -3033.39383813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78367867 PAW double counting = 5886.71313038 -5825.26047600 entropy T*S EENTRO = 0.01392363 eigenvalues EBANDS = -566.88714299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36102432 eV energy without entropy = -91.37494794 energy(sigma->0) = -91.36566553 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7008 2 -79.6815 3 -79.7534 4 -79.7671 5 -93.1614 6 -93.1293 7 -93.2108 8 -93.1232 9 -39.6958 10 -39.6712 11 -39.6717 12 -39.6266 13 -39.7333 14 -39.7328 15 -40.4546 16 -39.6285 17 -39.6329 18 -40.4571 E-fermi : -5.7105 XC(G=0): -2.6016 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3246 2.00000 2 -23.8074 2.00000 3 -23.7902 2.00000 4 -23.2510 2.00000 5 -14.3018 2.00000 6 -13.1143 2.00000 7 -13.0170 2.00000 8 -11.0784 2.00000 9 -10.2688 2.00000 10 -9.6537 2.00000 11 -9.3891 2.00000 12 -9.1878 2.00000 13 -9.1458 2.00000 14 -9.0483 2.00000 15 -8.8077 2.00000 16 -8.5063 2.00000 17 -8.1279 2.00000 18 -7.6804 2.00000 19 -7.6316 2.00000 20 -7.1821 2.00000 21 -6.9767 2.00000 22 -6.8687 2.00000 23 -6.2184 2.00194 24 -6.1775 2.00469 25 -5.8738 1.98833 26 0.1713 0.00000 27 0.3949 0.00000 28 0.5157 0.00000 29 0.5770 0.00000 30 0.7409 0.00000 31 1.2920 0.00000 32 1.4030 0.00000 33 1.4955 0.00000 34 1.5890 0.00000 35 1.7808 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3251 2.00000 2 -23.8078 2.00000 3 -23.7906 2.00000 4 -23.2516 2.00000 5 -14.3020 2.00000 6 -13.1148 2.00000 7 -13.0172 2.00000 8 -11.0790 2.00000 9 -10.2671 2.00000 10 -9.6560 2.00000 11 -9.3888 2.00000 12 -9.1892 2.00000 13 -9.1464 2.00000 14 -9.0486 2.00000 15 -8.8079 2.00000 16 -8.5067 2.00000 17 -8.1286 2.00000 18 -7.6808 2.00000 19 -7.6327 2.00000 20 -7.1834 2.00000 21 -6.9774 2.00000 22 -6.8697 2.00000 23 -6.2149 2.00210 24 -6.1785 2.00460 25 -5.8808 2.00407 26 0.2988 0.00000 27 0.3397 0.00000 28 0.5683 0.00000 29 0.6842 0.00000 30 0.7160 0.00000 31 0.9574 0.00000 32 1.3984 0.00000 33 1.5552 0.00000 34 1.6787 0.00000 35 1.6948 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-850.10123 69.83101 57.95471 1185.52401 n-local 14.88011 14.00688 15.17158 -0.32745 0.47670 0.98162 augment 7.63007 6.97393 7.94937 -0.00566 0.04047 0.80695 Kinetic 750.37652 730.31613 759.89821 -1.95016 3.22260 24.60032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0303859 -2.9486403 -3.1655058 0.0793363 0.0167401 -0.2530870 in kB -4.8552156 -4.7242446 -5.0717016 0.1271109 0.0268206 -0.4054903 external PRESSURE = -4.8837206 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 ----------------------------------------------------------------------------------------------- -.339E+02 0.183E+03 0.576E+02 0.343E+02 -.199E+03 -.652E+02 -.638E+00 0.159E+02 0.764E+01 0.559E-04 -.145E-03 -.358E-04 -.128E+03 -.442E+02 0.163E+03 0.132E+03 0.457E+02 -.181E+03 -.441E+01 -.165E+01 0.184E+02 0.994E-04 0.247E-03 -.516E-03 0.822E+02 0.570E+02 -.189E+03 -.797E+02 -.624E+02 0.208E+03 -.253E+01 0.561E+01 -.192E+02 -.298E-04 0.561E-04 0.606E-03 0.883E+02 -.157E+03 0.148E+02 -.100E+03 0.166E+03 -.226E+02 0.120E+02 -.950E+01 0.793E+01 -.373E-04 0.195E-03 0.545E-04 0.113E+03 0.139E+03 -.169E+02 -.116E+03 -.142E+03 0.169E+02 0.284E+01 0.223E+01 -.105E+00 -.139E-03 0.250E-03 0.378E-03 -.166E+03 0.795E+02 0.407E+02 0.169E+03 -.808E+02 -.406E+02 -.318E+01 0.145E+01 -.161E+00 0.247E-04 0.447E-03 -.196E-03 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--------------------------------------------------- free energy TOTEN = -91.3610243173 eV energy without entropy= -91.3749479429 energy(sigma->0) = -91.36566553 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.236 2.972 0.005 4.213 3 1.237 2.970 0.005 4.212 4 1.235 2.978 0.005 4.217 5 0.673 0.954 0.304 1.930 6 0.671 0.955 0.307 1.933 7 0.672 0.953 0.303 1.928 8 0.672 0.957 0.308 1.938 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.421 User time (sec): 156.589 System time (sec): 0.832 Elapsed time (sec): 157.632 Maximum memory used (kb): 889396. Average memory used (kb): N/A Minor page faults: 174752 Major page faults: 0 Voluntary context switches: 2556