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 02:44:00 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 0.471 0.222 0.490- 6 1.64 5 1.65 2 0.570 0.460 0.403- 8 1.64 6 1.65 3 0.325 0.350 0.679- 5 1.65 7 1.65 4 0.373 0.580 0.544- 7 1.64 8 1.65 5 0.331 0.221 0.577- 9 1.48 10 1.49 3 1.65 1 1.65 6 0.606 0.305 0.446- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.301 0.513 0.675- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.509 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.328 0.098 0.660- 5 1.48 10 0.217 0.226 0.482- 5 1.49 11 0.662 0.237 0.327- 6 1.49 12 0.702 0.309 0.561- 6 1.49 13 0.155 0.542 0.663- 7 1.49 14 0.359 0.569 0.800- 7 1.49 15 0.331 0.865 0.430- 18 0.75 16 0.471 0.678 0.331- 8 1.48 17 0.609 0.678 0.535- 8 1.49 18 0.291 0.817 0.472- 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) 0.471304160 0.221598590 0.490490840 0.570469900 0.459894320 0.403327960 0.324676690 0.349705110 0.679200080 0.373120960 0.579975660 0.544135950 0.331119280 0.220589060 0.577160840 0.605635450 0.304637450 0.446291250 0.300657210 0.513110280 0.674897380 0.508649990 0.603583560 0.453313870 0.328464800 0.097656560 0.659661190 0.216552060 0.225944510 0.482360720 0.662425380 0.236567560 0.327101820 0.701825170 0.309389140 0.560534470 0.154955650 0.542156970 0.663285930 0.358847970 0.569124470 0.800174010 0.331192540 0.865365690 0.430314670 0.470545530 0.678202970 0.331179400 0.608628080 0.677837770 0.535397470 0.291015350 0.817178310 0.472230050 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) 0.47130416 0.22159859 0.49049084 0.57046990 0.45989432 0.40332796 0.32467669 0.34970511 0.67920008 0.37312096 0.57997566 0.54413595 0.33111928 0.22058906 0.57716084 0.60563545 0.30463745 0.44629125 0.30065721 0.51311028 0.67489738 0.50864999 0.60358356 0.45331387 0.32846480 0.09765656 0.65966119 0.21655206 0.22594451 0.48236072 0.66242538 0.23656756 0.32710182 0.70182517 0.30938914 0.56053447 0.15495565 0.54215697 0.66328593 0.35884797 0.56912447 0.80017401 0.33119254 0.86536569 0.43031467 0.47054553 0.67820297 0.33117940 0.60862808 0.67783777 0.53539747 0.29101535 0.81717831 0.47223005 position of ions in cartesian coordinates (Angst): 4.71304160 2.21598590 4.90490840 5.70469900 4.59894320 4.03327960 3.24676690 3.49705110 6.79200080 3.73120960 5.79975660 5.44135950 3.31119280 2.20589060 5.77160840 6.05635450 3.04637450 4.46291250 3.00657210 5.13110280 6.74897380 5.08649990 6.03583560 4.53313870 3.28464800 0.97656560 6.59661190 2.16552060 2.25944510 4.82360720 6.62425380 2.36567560 3.27101820 7.01825170 3.09389140 5.60534470 1.54955650 5.42156970 6.63285930 3.58847970 5.69124470 8.00174010 3.31192540 8.65365690 4.30314670 4.70545530 6.78202970 3.31179400 6.08628080 6.77837770 5.35397470 2.91015350 8.17178310 4.72230050 -------------------------------------------------------------------------------------------------------- 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 1339 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 : 624 total energy-change (2. order) : 0.3746600E+03 (-0.1427766E+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 = 1078.81301448 -Hartree energ DENC = -2870.66148728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10166402 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00596724 eigenvalues EBANDS = -266.32402047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.65995598 eV energy without entropy = 374.65398874 energy(sigma->0) = 374.65796690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3714689E+03 (-0.3587098E+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 = 1078.81301448 -Hartree energ DENC = -2870.66148728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10166402 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00459048 eigenvalues EBANDS = -637.79151390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.19108579 eV energy without entropy = 3.18649530 energy(sigma->0) = 3.18955562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9994826E+02 (-0.9961036E+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 = 1078.81301448 -Hartree energ DENC = -2870.66148728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10166402 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01515128 eigenvalues EBANDS = -737.75033511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75717463 eV energy without entropy = -96.77232591 energy(sigma->0) = -96.76222505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4399196E+01 (-0.4388876E+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 = 1078.81301448 -Hartree energ DENC = -2870.66148728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10166402 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01938982 eigenvalues EBANDS = -742.15377000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15637097 eV energy without entropy = -101.17576079 energy(sigma->0) = -101.16283424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8749984E-01 (-0.8746334E-01) number of electron 50.0000168 magnetization augmentation part 2.6965546 magnetization Broyden mixing: rms(total) = 0.22640E+01 rms(broyden)= 0.22631E+01 rms(prec ) = 0.27667E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -2870.66148728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10166402 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01902327 eigenvalues EBANDS = -742.24090328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24387080 eV energy without entropy = -101.26289407 energy(sigma->0) = -101.25021189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8619568E+01 (-0.3080420E+01) number of electron 50.0000143 magnetization augmentation part 2.1273127 magnetization Broyden mixing: rms(total) = 0.11845E+01 rms(broyden)= 0.11842E+01 rms(prec ) = 0.13168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 1.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -2972.28534770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91290730 PAW double counting = 3150.28679678 -3088.66999720 entropy T*S EENTRO = 0.01944892 eigenvalues EBANDS = -637.33627661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62430284 eV energy without entropy = -92.64375175 energy(sigma->0) = -92.63078581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8595418E+00 (-0.1706165E+00) number of electron 50.0000142 magnetization augmentation part 2.0416451 magnetization Broyden mixing: rms(total) = 0.47979E+00 rms(broyden)= 0.47972E+00 rms(prec ) = 0.58382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.1167 1.4412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -2998.55251512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07686419 PAW double counting = 4853.04473779 -4791.54923756 entropy T*S EENTRO = 0.01679499 eigenvalues EBANDS = -612.24957102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76476106 eV energy without entropy = -91.78155605 energy(sigma->0) = -91.77035939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3770821E+00 (-0.5582003E-01) number of electron 50.0000142 magnetization augmentation part 2.0613176 magnetization Broyden mixing: rms(total) = 0.16129E+00 rms(broyden)= 0.16128E+00 rms(prec ) = 0.22036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.1911 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3014.14355545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37707843 PAW double counting = 5620.76020874 -5559.27381254 entropy T*S EENTRO = 0.01497529 eigenvalues EBANDS = -597.57073909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38767895 eV energy without entropy = -91.40265424 energy(sigma->0) = -91.39267071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8083129E-01 (-0.1299960E-01) number of electron 50.0000141 magnetization augmentation part 2.0632814 magnetization Broyden mixing: rms(total) = 0.42259E-01 rms(broyden)= 0.42239E-01 rms(prec ) = 0.85314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5858 2.4493 1.0973 1.0973 1.6992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3029.83216233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37267289 PAW double counting = 5918.73423467 -5857.30112297 entropy T*S EENTRO = 0.01480538 eigenvalues EBANDS = -582.74344098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30684766 eV energy without entropy = -91.32165304 energy(sigma->0) = -91.31178279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8700019E-02 (-0.4521129E-02) number of electron 50.0000141 magnetization augmentation part 2.0526663 magnetization Broyden mixing: rms(total) = 0.30249E-01 rms(broyden)= 0.30237E-01 rms(prec ) = 0.53001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6495 2.4917 2.4917 0.9488 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3039.79318974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76674673 PAW double counting = 5933.90675531 -5872.48930413 entropy T*S EENTRO = 0.01514120 eigenvalues EBANDS = -573.15246268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29814764 eV energy without entropy = -91.31328885 energy(sigma->0) = -91.30319471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4548770E-02 (-0.1255987E-02) number of electron 50.0000141 magnetization augmentation part 2.0596485 magnetization Broyden mixing: rms(total) = 0.14204E-01 rms(broyden)= 0.14196E-01 rms(prec ) = 0.29532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6655 2.7920 1.9633 1.9633 0.9524 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3041.03169573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67276581 PAW double counting = 5850.19571641 -5788.73207635 entropy T*S EENTRO = 0.01508005 eigenvalues EBANDS = -571.87065227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30269641 eV energy without entropy = -91.31777646 energy(sigma->0) = -91.30772309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3126492E-02 (-0.2952007E-03) number of electron 50.0000141 magnetization augmentation part 2.0602147 magnetization Broyden mixing: rms(total) = 0.11004E-01 rms(broyden)= 0.11003E-01 rms(prec ) = 0.19254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7518 3.4846 2.5490 1.9712 0.9915 0.9915 1.1372 1.1372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3043.95933327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77252151 PAW double counting = 5870.20205991 -5808.73520312 entropy T*S EENTRO = 0.01499422 eigenvalues EBANDS = -569.04902783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30582290 eV energy without entropy = -91.32081713 energy(sigma->0) = -91.31082098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3301807E-02 (-0.1078852E-03) number of electron 50.0000141 magnetization augmentation part 2.0585753 magnetization Broyden mixing: rms(total) = 0.50027E-02 rms(broyden)= 0.50011E-02 rms(prec ) = 0.96283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8169 4.1730 2.5204 2.1274 0.9344 1.1971 1.1971 1.1930 1.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3045.40656649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78043114 PAW double counting = 5866.70054511 -5805.23305711 entropy T*S EENTRO = 0.01503290 eigenvalues EBANDS = -567.61367593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30912471 eV energy without entropy = -91.32415761 energy(sigma->0) = -91.31413568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3252128E-02 (-0.8871628E-04) number of electron 50.0000141 magnetization augmentation part 2.0572117 magnetization Broyden mixing: rms(total) = 0.40270E-02 rms(broyden)= 0.40235E-02 rms(prec ) = 0.63723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8845 5.3073 2.6445 2.3406 1.4166 0.9082 1.1062 1.1062 1.0656 1.0656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.20033411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79506449 PAW double counting = 5875.57335904 -5814.10880971 entropy T*S EENTRO = 0.01509936 eigenvalues EBANDS = -566.83492158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31237684 eV energy without entropy = -91.32747619 energy(sigma->0) = -91.31740996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1535234E-02 (-0.2251250E-04) number of electron 50.0000141 magnetization augmentation part 2.0565629 magnetization Broyden mixing: rms(total) = 0.43715E-02 rms(broyden)= 0.43708E-02 rms(prec ) = 0.58406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9410 6.0356 2.8017 2.3437 1.8794 1.1534 1.1534 1.0817 1.0817 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.44609843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80203584 PAW double counting = 5878.95317080 -5817.49001515 entropy T*S EENTRO = 0.01506454 eigenvalues EBANDS = -566.59623534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31391207 eV energy without entropy = -91.32897662 energy(sigma->0) = -91.31893359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1313378E-02 (-0.3951969E-04) number of electron 50.0000141 magnetization augmentation part 2.0580614 magnetization Broyden mixing: rms(total) = 0.16926E-02 rms(broyden)= 0.16894E-02 rms(prec ) = 0.25463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9984 6.8706 3.1691 2.5445 1.9618 1.1574 1.1574 1.2510 0.9503 0.9503 0.9851 0.9851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.25545515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78513340 PAW double counting = 5870.45961050 -5808.99290002 entropy T*S EENTRO = 0.01503067 eigenvalues EBANDS = -566.77481051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31522545 eV energy without entropy = -91.33025612 energy(sigma->0) = -91.32023567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4777908E-03 (-0.6448673E-05) number of electron 50.0000141 magnetization augmentation part 2.0582602 magnetization Broyden mixing: rms(total) = 0.15025E-02 rms(broyden)= 0.15021E-02 rms(prec ) = 0.19296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0161 7.0157 3.4572 2.6325 2.2935 1.6663 1.0588 1.0588 1.0959 1.0959 0.9548 0.9548 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.25537887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78438927 PAW double counting = 5870.58058358 -5809.11415700 entropy T*S EENTRO = 0.01504886 eigenvalues EBANDS = -566.77435475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31570324 eV energy without entropy = -91.33075210 energy(sigma->0) = -91.32071953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2937122E-03 (-0.5957504E-05) number of electron 50.0000141 magnetization augmentation part 2.0580002 magnetization Broyden mixing: rms(total) = 0.10785E-02 rms(broyden)= 0.10779E-02 rms(prec ) = 0.13279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0564 7.3736 4.2017 2.6334 2.4897 1.7950 0.9776 0.9776 1.1640 1.1640 1.0663 1.0663 0.9123 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.23501767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78328636 PAW double counting = 5870.81047345 -5809.34452362 entropy T*S EENTRO = 0.01505955 eigenvalues EBANDS = -566.79344070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31599695 eV energy without entropy = -91.33105650 energy(sigma->0) = -91.32101680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5761326E-04 (-0.8444764E-06) number of electron 50.0000141 magnetization augmentation part 2.0578574 magnetization Broyden mixing: rms(total) = 0.46128E-03 rms(broyden)= 0.46110E-03 rms(prec ) = 0.59556E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0280 7.6257 4.3280 2.7228 2.3129 1.8727 1.0390 1.0390 1.2105 1.2105 1.1073 1.1073 0.9494 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.24219168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78409823 PAW double counting = 5871.68882480 -5810.22322665 entropy T*S EENTRO = 0.01505169 eigenvalues EBANDS = -566.78677661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31605457 eV energy without entropy = -91.33110625 energy(sigma->0) = -91.32107180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.2650900E-04 (-0.8417635E-06) number of electron 50.0000141 magnetization augmentation part 2.0578445 magnetization Broyden mixing: rms(total) = 0.17445E-03 rms(broyden)= 0.17384E-03 rms(prec ) = 0.25080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0223 7.8198 4.5471 2.5707 2.5707 1.8744 1.6806 1.0186 1.0186 1.1657 1.1657 1.0816 1.0816 0.8999 0.9198 0.9198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.24798551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78464403 PAW double counting = 5872.08787860 -5810.62233545 entropy T*S EENTRO = 0.01504782 eigenvalues EBANDS = -566.78149624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31608108 eV energy without entropy = -91.33112889 energy(sigma->0) = -91.32109702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.2004261E-04 (-0.2680481E-06) number of electron 50.0000141 magnetization augmentation part 2.0578403 magnetization Broyden mixing: rms(total) = 0.21468E-03 rms(broyden)= 0.21464E-03 rms(prec ) = 0.27476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0284 7.9141 4.7940 2.8009 2.5782 2.0760 1.8898 1.0514 1.0514 1.1705 1.1705 1.0688 1.0688 0.9457 0.9457 0.9643 0.9643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.24267629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78441591 PAW double counting = 5872.20155192 -5810.73608020 entropy T*S EENTRO = 0.01504725 eigenvalues EBANDS = -566.78652538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31610112 eV energy without entropy = -91.33114837 energy(sigma->0) = -91.32111687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.7103663E-05 (-0.9515251E-07) number of electron 50.0000141 magnetization augmentation part 2.0578403 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.81301448 -Hartree energ DENC = -3046.24167587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78434313 PAW double counting = 5872.26169423 -5810.79621588 entropy T*S EENTRO = 0.01504864 eigenvalues EBANDS = -566.78746814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31610822 eV energy without entropy = -91.33115686 energy(sigma->0) = -91.32112443 -------------------------------------------------------------------------------------------------------- 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 -79.7095 2 -79.6970 3 -79.7230 4 -79.7754 5 -93.1537 6 -93.1415 7 -93.1771 8 -93.1583 9 -39.7138 10 -39.6949 11 -39.6767 12 -39.6264 13 -39.6816 14 -39.6923 15 -40.3608 16 -39.6746 17 -39.6995 18 -40.3826 E-fermi : -5.7361 XC(G=0): -2.5945 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3255 2.00000 2 -23.8115 2.00000 3 -23.7859 2.00000 4 -23.2526 2.00000 5 -14.2777 2.00000 6 -13.1205 2.00000 7 -12.9764 2.00000 8 -11.0603 2.00000 9 -10.2972 2.00000 10 -9.6850 2.00000 11 -9.5079 2.00000 12 -9.2197 2.00000 13 -9.1414 2.00000 14 -8.9234 2.00000 15 -8.7613 2.00000 16 -8.4947 2.00000 17 -8.0931 2.00000 18 -7.6840 2.00000 19 -7.6627 2.00000 20 -7.1728 2.00000 21 -6.9625 2.00000 22 -6.8585 2.00000 23 -6.2260 2.00290 24 -6.1797 2.00744 25 -5.8988 1.98679 26 0.1774 0.00000 27 0.3767 0.00000 28 0.4766 0.00000 29 0.5746 0.00000 30 0.7729 0.00000 31 1.2926 0.00000 32 1.4142 0.00000 33 1.4962 0.00000 34 1.5538 0.00000 35 1.7467 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3260 2.00000 2 -23.8119 2.00000 3 -23.7864 2.00000 4 -23.2532 2.00000 5 -14.2779 2.00000 6 -13.1209 2.00000 7 -12.9766 2.00000 8 -11.0609 2.00000 9 -10.2955 2.00000 10 -9.6871 2.00000 11 -9.5079 2.00000 12 -9.2201 2.00000 13 -9.1427 2.00000 14 -8.9239 2.00000 15 -8.7614 2.00000 16 -8.4952 2.00000 17 -8.0938 2.00000 18 -7.6846 2.00000 19 -7.6638 2.00000 20 -7.1739 2.00000 21 -6.9633 2.00000 22 -6.8596 2.00000 23 -6.2255 2.00293 24 -6.1776 2.00774 25 -5.9055 2.00223 26 0.2801 0.00000 27 0.3568 0.00000 28 0.5568 0.00000 29 0.6577 0.00000 30 0.7501 0.00000 31 0.9694 0.00000 32 1.3560 0.00000 33 1.5205 0.00000 34 1.6440 0.00000 35 1.7026 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.328E+02 0.185E+03 0.640E+02 0.335E+02 -.202E+03 -.721E+02 -.867E+00 0.162E+02 0.825E+01 0.365E-04 0.107E-03 0.180E-03 -.132E+03 -.454E+02 0.162E+03 0.137E+03 0.471E+02 -.180E+03 -.517E+01 -.187E+01 0.186E+02 0.171E-03 0.212E-03 -.501E-03 0.764E+02 0.639E+02 -.195E+03 -.729E+02 -.703E+02 0.216E+03 -.348E+01 0.652E+01 -.207E+02 -.943E-04 -.546E-04 0.541E-03 0.901E+02 -.150E+03 0.137E+02 -.102E+03 0.158E+03 -.222E+02 0.122E+02 -.874E+01 0.835E+01 0.268E-04 0.167E-03 0.702E-04 0.117E+03 0.140E+03 -.897E+01 -.119E+03 -.142E+03 0.892E+01 0.290E+01 0.220E+01 -.632E-02 -.463E-03 0.134E-03 0.520E-03 -.166E+03 0.794E+02 0.374E+02 0.170E+03 -.806E+02 -.372E+02 -.322E+01 0.135E+01 -.196E+00 0.336E-03 0.655E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3161082222 eV energy without entropy= -91.3311568598 energy(sigma->0) = -91.32112443 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.215 2 1.237 2.971 0.005 4.213 3 1.239 2.965 0.005 4.209 4 1.235 2.977 0.005 4.217 5 0.673 0.956 0.303 1.932 6 0.671 0.954 0.305 1.930 7 0.673 0.955 0.305 1.932 8 0.673 0.955 0.304 1.932 9 0.153 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 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 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): 158.595 User time (sec): 157.839 System time (sec): 0.756 Elapsed time (sec): 158.784 Maximum memory used (kb): 892708. Average memory used (kb): N/A Minor page faults: 144499 Major page faults: 0 Voluntary context switches: 2011