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 01:53:27 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 0.467 0.244 0.474- 6 1.64 5 1.64 2 0.553 0.476 0.364- 6 1.64 8 1.65 3 0.331 0.380 0.661- 5 1.64 7 1.65 4 0.267 0.644 0.623- 18 0.98 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.321 0.126 0.643- 5 1.49 10 0.213 0.259 0.467- 5 1.49 11 0.670 0.254 0.326- 6 1.48 12 0.684 0.358 0.550- 6 1.49 13 0.118 0.491 0.748- 7 1.48 14 0.337 0.544 0.851- 7 1.49 15 0.391 0.673 0.339- 8 1.49 16 0.623 0.705 0.273- 8 1.49 17 0.563 0.689 0.509- 8 1.50 18 0.351 0.694 0.616- 4 0.98 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) 0.467219760 0.244144770 0.473653850 0.553265470 0.475783890 0.363982210 0.330548080 0.379646350 0.661320200 0.267455780 0.643795260 0.622502580 0.328103350 0.249858720 0.560950690 0.598579820 0.332663380 0.429904810 0.262270430 0.515013200 0.725512340 0.532216100 0.638830170 0.371001580 0.320644590 0.125962670 0.642977060 0.213201240 0.259341080 0.466613220 0.670292380 0.254282120 0.326349620 0.683729110 0.357705360 0.549796410 0.117711900 0.491201470 0.748008360 0.336720320 0.543613510 0.851354900 0.390658870 0.673160180 0.339168800 0.623089580 0.704777780 0.273125300 0.563496840 0.688758250 0.509024280 0.350882500 0.693979780 0.615811790 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) 0.46721976 0.24414477 0.47365385 0.55326547 0.47578389 0.36398221 0.33054808 0.37964635 0.66132020 0.26745578 0.64379526 0.62250258 0.32810335 0.24985872 0.56095069 0.59857982 0.33266338 0.42990481 0.26227043 0.51501320 0.72551234 0.53221610 0.63883017 0.37100158 0.32064459 0.12596267 0.64297706 0.21320124 0.25934108 0.46661322 0.67029238 0.25428212 0.32634962 0.68372911 0.35770536 0.54979641 0.11771190 0.49120147 0.74800836 0.33672032 0.54361351 0.85135490 0.39065887 0.67316018 0.33916880 0.62308958 0.70477778 0.27312530 0.56349684 0.68875825 0.50902428 0.35088250 0.69397978 0.61581179 position of ions in cartesian coordinates (Angst): 4.67219760 2.44144770 4.73653850 5.53265470 4.75783890 3.63982210 3.30548080 3.79646350 6.61320200 2.67455780 6.43795260 6.22502580 3.28103350 2.49858720 5.60950690 5.98579820 3.32663380 4.29904810 2.62270430 5.15013200 7.25512340 5.32216100 6.38830170 3.71001580 3.20644590 1.25962670 6.42977060 2.13201240 2.59341080 4.66613220 6.70292380 2.54282120 3.26349620 6.83729110 3.57705360 5.49796410 1.17711900 4.91201470 7.48008360 3.36720320 5.43613510 8.51354900 3.90658870 6.73160180 3.39168800 6.23089580 7.04777780 2.73125300 5.63496840 6.88758250 5.09024280 3.50882500 6.93979780 6.15811790 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 4060 (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) : 0.3662065E+03 (-0.1429678E+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 = 864.08150032 -Hartree energ DENC = -2658.83128099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85932602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00489525 eigenvalues EBANDS = -271.62301537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.20645273 eV energy without entropy = 366.21134798 energy(sigma->0) = 366.20808448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3628516E+03 (-0.3495809E+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 = 864.08150032 -Hartree energ DENC = -2658.83128099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85932602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00294608 eigenvalues EBANDS = -634.48244472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.35486470 eV energy without entropy = 3.35191862 energy(sigma->0) = 3.35388267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9903033E+02 (-0.9868474E+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 = 864.08150032 -Hartree energ DENC = -2658.83128099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85932602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02049521 eigenvalues EBANDS = -733.53032246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67546391 eV energy without entropy = -95.69595912 energy(sigma->0) = -95.68229565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4513781E+01 (-0.4504069E+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 = 864.08150032 -Hartree energ DENC = -2658.83128099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85932602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02705250 eigenvalues EBANDS = -738.05066029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18924444 eV energy without entropy = -100.21629694 energy(sigma->0) = -100.19826194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9037043E-01 (-0.9031769E-01) number of electron 49.9999992 magnetization augmentation part 2.6697938 magnetization Broyden mixing: rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01 rms(prec ) = 0.27300E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2658.83128099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85932602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02658787 eigenvalues EBANDS = -738.14056609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27961488 eV energy without entropy = -100.30620275 energy(sigma->0) = -100.28847750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8598592E+01 (-0.3104793E+01) number of electron 49.9999993 magnetization augmentation part 2.1060312 magnetization Broyden mixing: rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01 rms(prec ) = 0.12994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2761.59988897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61523635 PAW double counting = 3104.36681074 -3042.77664464 entropy T*S EENTRO = 0.01824447 eigenvalues EBANDS = -632.02143252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68102305 eV energy without entropy = -91.69926752 energy(sigma->0) = -91.68710454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8090875E+00 (-0.1817476E+00) number of electron 49.9999993 magnetization augmentation part 2.0204096 magnetization Broyden mixing: rms(total) = 0.48375E+00 rms(broyden)= 0.48368E+00 rms(prec ) = 0.58951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 1.1371 1.3914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2787.53731288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69188101 PAW double counting = 4723.41595277 -4661.93276707 entropy T*S EENTRO = 0.01683414 eigenvalues EBANDS = -607.24317506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87193557 eV energy without entropy = -90.88876971 energy(sigma->0) = -90.87754695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3789726E+00 (-0.5600296E-01) number of electron 49.9999993 magnetization augmentation part 2.0435121 magnetization Broyden mixing: rms(total) = 0.16698E+00 rms(broyden)= 0.16696E+00 rms(prec ) = 0.22687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2068 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2802.53755842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93606005 PAW double counting = 5442.33760866 -5380.85659528 entropy T*S EENTRO = 0.01628423 eigenvalues EBANDS = -593.10541377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49296302 eV energy without entropy = -90.50924725 energy(sigma->0) = -90.49839110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8351147E-01 (-0.1348125E-01) number of electron 49.9999993 magnetization augmentation part 2.0466436 magnetization Broyden mixing: rms(total) = 0.42699E-01 rms(broyden)= 0.42676E-01 rms(prec ) = 0.84392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 2.3704 1.1077 1.1077 1.4855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2818.47947573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96392608 PAW double counting = 5750.55306829 -5689.12788306 entropy T*S EENTRO = 0.01595912 eigenvalues EBANDS = -578.05169778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40945155 eV energy without entropy = -90.42541067 energy(sigma->0) = -90.41477126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5158523E-02 (-0.4505961E-02) number of electron 49.9999993 magnetization augmentation part 2.0357358 magnetization Broyden mixing: rms(total) = 0.31432E-01 rms(broyden)= 0.31419E-01 rms(prec ) = 0.53465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.2868 2.2868 0.9108 1.1172 1.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2827.09628795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32663660 PAW double counting = 5786.20903037 -5724.79778146 entropy T*S EENTRO = 0.01570135 eigenvalues EBANDS = -569.77824345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40429303 eV energy without entropy = -90.41999438 energy(sigma->0) = -90.40952681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3876385E-02 (-0.6536537E-03) number of electron 49.9999993 magnetization augmentation part 2.0379143 magnetization Broyden mixing: rms(total) = 0.13961E-01 rms(broyden)= 0.13959E-01 rms(prec ) = 0.32156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 2.6795 1.9461 1.0325 1.1708 1.2342 1.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2828.15691250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28176285 PAW double counting = 5734.91153247 -5673.46799391 entropy T*S EENTRO = 0.01554894 eigenvalues EBANDS = -568.70875877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40816941 eV energy without entropy = -90.42371835 energy(sigma->0) = -90.41335239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3562677E-02 (-0.6848263E-03) number of electron 49.9999993 magnetization augmentation part 2.0423535 magnetization Broyden mixing: rms(total) = 0.12688E-01 rms(broyden)= 0.12678E-01 rms(prec ) = 0.22729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 2.6662 2.5600 0.9505 1.1254 1.1254 1.1017 1.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2830.52886241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35041092 PAW double counting = 5732.13709779 -5670.68025620 entropy T*S EENTRO = 0.01537760 eigenvalues EBANDS = -566.42215132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41173209 eV energy without entropy = -90.42710969 energy(sigma->0) = -90.41685796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2666451E-02 (-0.1412647E-03) number of electron 49.9999993 magnetization augmentation part 2.0412331 magnetization Broyden mixing: rms(total) = 0.74913E-02 rms(broyden)= 0.74903E-02 rms(prec ) = 0.14458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6564 3.3575 2.5110 2.0839 0.9323 1.0905 1.0905 1.0927 1.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2831.40680996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33806808 PAW double counting = 5713.64534484 -5652.18617847 entropy T*S EENTRO = 0.01538321 eigenvalues EBANDS = -565.53685776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41439854 eV energy without entropy = -90.42978175 energy(sigma->0) = -90.41952628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2958382E-02 (-0.1371468E-03) number of electron 49.9999993 magnetization augmentation part 2.0397862 magnetization Broyden mixing: rms(total) = 0.57326E-02 rms(broyden)= 0.57292E-02 rms(prec ) = 0.91063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7203 4.4171 2.5095 2.3249 1.1388 1.1388 1.0688 0.9026 0.9909 0.9909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2832.83477216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37304997 PAW double counting = 5723.90113235 -5662.44289637 entropy T*S EENTRO = 0.01532621 eigenvalues EBANDS = -564.14584845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41735692 eV energy without entropy = -90.43268313 energy(sigma->0) = -90.42246566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2009282E-02 (-0.3626104E-04) number of electron 49.9999993 magnetization augmentation part 2.0387604 magnetization Broyden mixing: rms(total) = 0.44550E-02 rms(broyden)= 0.44538E-02 rms(prec ) = 0.65719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7722 5.1374 2.6546 2.3640 1.4224 1.0758 1.0758 1.0709 1.0709 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.33251266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38562022 PAW double counting = 5728.07794042 -5666.62254435 entropy T*S EENTRO = 0.01527509 eigenvalues EBANDS = -563.65979644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41936620 eV energy without entropy = -90.43464129 energy(sigma->0) = -90.42445790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1375804E-02 (-0.7491149E-04) number of electron 49.9999993 magnetization augmentation part 2.0406006 magnetization Broyden mixing: rms(total) = 0.35182E-02 rms(broyden)= 0.35140E-02 rms(prec ) = 0.48875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8843 5.9658 3.0625 2.6220 1.7999 1.0235 1.0235 1.1452 1.1452 1.1130 0.9599 0.8668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.28888488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37277099 PAW double counting = 5723.03482306 -5661.57520164 entropy T*S EENTRO = 0.01525253 eigenvalues EBANDS = -563.69615358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42074201 eV energy without entropy = -90.43599453 energy(sigma->0) = -90.42582618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.7833455E-03 (-0.1678383E-04) number of electron 49.9999993 magnetization augmentation part 2.0405841 magnetization Broyden mixing: rms(total) = 0.21176E-02 rms(broyden)= 0.21172E-02 rms(prec ) = 0.26875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8548 6.4758 3.0784 2.4741 2.0887 1.0092 1.0092 1.1340 1.1340 1.0123 1.0123 0.9691 0.8599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.34711732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37187979 PAW double counting = 5724.89764282 -5663.43817926 entropy T*S EENTRO = 0.01527067 eigenvalues EBANDS = -563.63767357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42152535 eV energy without entropy = -90.43679602 energy(sigma->0) = -90.42661558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1650413E-03 (-0.4326855E-05) number of electron 49.9999993 magnetization augmentation part 2.0405330 magnetization Broyden mixing: rms(total) = 0.13164E-02 rms(broyden)= 0.13160E-02 rms(prec ) = 0.17361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9309 6.6809 3.3864 2.5439 2.5439 1.6914 1.0254 1.0254 1.1548 1.1548 1.0644 1.0644 0.8831 0.8831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.29834861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36880841 PAW double counting = 5724.31533272 -5662.85547517 entropy T*S EENTRO = 0.01526542 eigenvalues EBANDS = -563.68392467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42169039 eV energy without entropy = -90.43695581 energy(sigma->0) = -90.42677887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2344265E-03 (-0.6301360E-05) number of electron 49.9999993 magnetization augmentation part 2.0400095 magnetization Broyden mixing: rms(total) = 0.63955E-03 rms(broyden)= 0.63847E-03 rms(prec ) = 0.83171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9247 7.2637 4.0355 2.6442 2.3191 1.6824 1.0049 1.0049 1.1049 1.1049 1.0718 1.0718 0.9479 0.8700 0.8204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.32284186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37069027 PAW double counting = 5726.65396639 -5665.19474032 entropy T*S EENTRO = 0.01526009 eigenvalues EBANDS = -563.66091091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42192482 eV energy without entropy = -90.43718491 energy(sigma->0) = -90.42701152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1509162E-04 (-0.4868069E-06) number of electron 49.9999993 magnetization augmentation part 2.0399939 magnetization Broyden mixing: rms(total) = 0.65297E-03 rms(broyden)= 0.65287E-03 rms(prec ) = 0.81162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9149 7.3836 4.0803 2.6560 2.1917 1.9935 1.0748 1.0748 1.1150 1.1150 1.1598 1.1598 0.9572 0.9572 0.9493 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.32081282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37059633 PAW double counting = 5726.55253261 -5665.09336188 entropy T*S EENTRO = 0.01526223 eigenvalues EBANDS = -563.66280791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42193991 eV energy without entropy = -90.43720214 energy(sigma->0) = -90.42702732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.3633625E-04 (-0.6156913E-06) number of electron 49.9999993 magnetization augmentation part 2.0400423 magnetization Broyden mixing: rms(total) = 0.44261E-03 rms(broyden)= 0.44247E-03 rms(prec ) = 0.56325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9638 7.6906 4.6332 2.7271 2.7271 2.0953 1.0290 1.0290 1.1273 1.1273 1.4040 1.1324 1.1324 0.9161 0.9161 0.8877 0.8469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.31865490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37078368 PAW double counting = 5725.82125769 -5664.36222594 entropy T*S EENTRO = 0.01526505 eigenvalues EBANDS = -563.66505335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42197625 eV energy without entropy = -90.43724130 energy(sigma->0) = -90.42706460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1742326E-04 (-0.3698978E-06) number of electron 49.9999993 magnetization augmentation part 2.0400867 magnetization Broyden mixing: rms(total) = 0.26775E-03 rms(broyden)= 0.26768E-03 rms(prec ) = 0.33785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9114 7.7715 4.6641 2.7511 2.7511 2.1134 1.7065 1.0206 1.0206 1.0756 1.0756 1.1011 1.1011 0.9317 0.9317 0.8852 0.8852 0.7084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.30639395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37015778 PAW double counting = 5725.25350016 -5663.79438743 entropy T*S EENTRO = 0.01526300 eigenvalues EBANDS = -563.67678475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42199367 eV energy without entropy = -90.43725667 energy(sigma->0) = -90.42708134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2394637E-05 (-0.2885028E-06) number of electron 49.9999993 magnetization augmentation part 2.0400867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.08150032 -Hartree energ DENC = -2833.30130670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36981991 PAW double counting = 5725.15282411 -5663.69360967 entropy T*S EENTRO = 0.01526059 eigenvalues EBANDS = -563.68163583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42199607 eV energy without entropy = -90.43725665 energy(sigma->0) = -90.42708293 -------------------------------------------------------------------------------------------------------- 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 -79.6521 2 -79.7317 3 -79.6743 4 -79.6500 5 -93.1100 6 -93.1053 7 -92.9792 8 -92.8643 9 -39.6442 10 -39.6305 11 -39.6384 12 -39.6316 13 -39.6202 14 -39.6248 15 -39.7451 16 -39.7928 17 -39.8991 18 -43.8880 E-fermi : -5.7862 XC(G=0): -2.6532 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2127 2.00000 2 -24.0162 2.00000 3 -23.6794 2.00000 4 -23.3362 2.00000 5 -14.0795 2.00000 6 -13.4416 2.00000 7 -12.6041 2.00000 8 -11.5847 2.00000 9 -10.5780 2.00000 10 -9.7663 2.00000 11 -9.4454 2.00000 12 -9.3134 2.00000 13 -9.0063 2.00000 14 -8.6219 2.00000 15 -8.4544 2.00000 16 -8.2149 2.00000 17 -7.9062 2.00000 18 -7.7276 2.00000 19 -7.1201 2.00000 20 -6.9355 2.00000 21 -6.7176 2.00000 22 -6.5604 2.00000 23 -6.3486 2.00051 24 -6.2090 2.01087 25 -5.9504 1.99041 26 -0.0015 0.00000 27 0.0149 0.00000 28 0.5466 0.00000 29 0.6324 0.00000 30 0.7212 0.00000 31 1.1301 0.00000 32 1.3768 0.00000 33 1.5166 0.00000 34 1.6329 0.00000 35 1.6792 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2132 2.00000 2 -24.0168 2.00000 3 -23.6798 2.00000 4 -23.3367 2.00000 5 -14.0798 2.00000 6 -13.4419 2.00000 7 -12.6046 2.00000 8 -11.5851 2.00000 9 -10.5776 2.00000 10 -9.7661 2.00000 11 -9.4477 2.00000 12 -9.3140 2.00000 13 -9.0062 2.00000 14 -8.6224 2.00000 15 -8.4542 2.00000 16 -8.2147 2.00000 17 -7.9073 2.00000 18 -7.7281 2.00000 19 -7.1226 2.00000 20 -6.9370 2.00000 21 -6.7184 2.00000 22 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0.191E+02 0.131E+02 0.278E+02 -.217E-02 0.123E-02 0.126E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67220 2.44145 4.73654 -0.005926 0.033491 0.027893 5.53265 4.75784 3.63982 0.004646 0.030783 -0.017575 3.30548 3.79646 6.61320 0.004484 0.021559 0.018202 2.67456 6.43795 6.22503 0.237419 0.188710 -0.020783 3.28103 2.49859 5.60951 -0.000018 -0.014060 -0.008113 5.98580 3.32663 4.29905 -0.014823 -0.037674 -0.005730 2.62270 5.15013 7.25512 -0.031243 -0.109983 0.043678 5.32216 6.38830 3.71002 -0.022020 -0.015657 -0.011839 3.20645 1.25963 6.42977 0.011078 0.005352 -0.004989 2.13201 2.59341 4.66613 -0.008393 0.016228 0.010827 6.70292 2.54282 3.26350 0.013208 0.004848 -0.014851 6.83729 3.57705 5.49796 -0.016602 0.028796 -0.009544 1.17712 4.91201 7.48008 -0.057400 -0.020653 0.023192 3.36720 5.43614 8.51355 0.005650 0.005520 -0.016764 3.90659 6.73160 3.39169 0.029553 -0.033629 -0.017035 6.23090 7.04778 2.73125 0.030392 0.004143 0.016186 5.63497 6.88758 5.09024 -0.001711 0.008296 -0.004979 3.50882 6.93980 6.15812 -0.178295 -0.116070 -0.007775 ----------------------------------------------------------------------------------- total drift: 0.010950 0.012984 -0.002863 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4219960657 eV energy without entropy= -90.4372566510 energy(sigma->0) = -90.42708293 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.214 2 1.232 2.978 0.005 4.215 3 1.234 2.977 0.004 4.216 4 1.246 2.942 0.010 4.199 5 0.671 0.957 0.307 1.935 6 0.671 0.957 0.308 1.936 7 0.674 0.963 0.302 1.939 8 0.686 0.977 0.205 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 160.577 User time (sec): 159.677 System time (sec): 0.900 Elapsed time (sec): 160.693 Maximum memory used (kb): 892200. Average memory used (kb): N/A Minor page faults: 179212 Major page faults: 0 Voluntary context switches: 4328